 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.11  04:57:34
 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  0.207  0.129  0.310-  54 2.04
   2  0.115  0.447  0.546-  94 1.59  59 1.61  41 1.61  77 1.66
   3  0.997  0.230  0.102-  56 1.56  74 1.58  92 1.60  38 1.76
   4  0.548  0.663  0.557-  95 1.59  78 1.60  60 1.61  42 1.65
   5  0.449  0.334  0.439- 103 1.58  79 1.61  48 1.65  71 1.65
   6  0.338  0.892  0.774-  57 1.59  75 1.62  93 1.63  39 1.64
   7  0.888  0.559  0.222-  69 1.60  83 1.60 109 1.63  55 1.63
   8  0.666  0.117  0.219-  47 1.58  85 1.59 106 1.61  73 1.71
   9  0.995  0.763  0.906-  72 1.60 105 1.61  80 1.62  46 1.63
  10  0.199  0.985  0.903-  57 1.69  46 1.72  82 1.77  98 1.78
  11  0.765  0.749  0.895-  80 1.66  62 1.77  44 1.77  97 1.78
  12  0.997  0.773  0.121- 105 1.70  69 1.71  90 1.76  45 1.85
  13  0.235  0.239  0.111-  74 1.68 108 1.74  67 1.76  54 1.77
  14  0.008  0.233  0.890-  92 1.70  53 1.73  89 1.75  58 1.76
  15  0.885  0.343  0.229-  83 1.70  56 1.71  47 1.74  99 1.80
  16  0.448  0.112  0.210-  85 1.70  64 1.73  96 1.75  49 1.79
  17  0.330  0.437  0.777-  66 1.70  87 1.71  40 1.72 102 1.79
  18  0.672  0.101  0.435- 106 1.70  70 1.76  91 1.76  43 1.78
  19  0.336  0.901  0.556-  93 1.68  86 1.76  61 1.77  51 1.78
  20  0.676  0.569  0.223-  55 1.68  88 1.74  63 1.77 100 1.80
  21  0.563  0.901  0.781-  75 1.66 107 1.75  68 1.76  50 1.77
  22  0.127  0.674  0.767-  72 1.67  39 1.72  76 1.79 101 1.80
  23  0.882  0.544  0.449- 109 1.67  65 1.75  52 1.78  84 1.79
  24  0.106  0.439  0.772-  76 1.49  58 1.51  40 1.52  94 1.58
  25  0.456  0.117  0.441-  96 1.50  61 1.51  43 1.52  79 1.59
  26  0.667  0.554  0.455- 100 1.50  84 1.50  60 1.56  48 1.57
  27  0.111  0.667  0.543- 101 1.50  86 1.51  65 1.52  41 1.61
  28  0.452  0.347  0.214-  88 1.50  67 1.51  49 1.51 103 1.59
  29  0.551  0.665  0.783-  62 1.50  50 1.50  87 1.50  95 1.59
  30  0.896  0.333  0.453-  99 1.49  91 1.52  52 1.53  59 1.60
  31  0.219  0.006  0.127-  90 1.50  98 1.51  64 1.53  54 1.58
  32  0.331  0.440  0.546- 102 1.49  77 1.54  71 1.54  42 1.55
  33  0.558  0.888  0.552- 107 1.50  70 1.51  51 1.51  78 1.59
  34  0.242  0.227  0.892-  82 1.50  53 1.53 108 1.53  66 1.54
  35  0.765  0.780  0.112-  45 1.50  63 1.52  97 1.52  81 1.63
  36  0.788  0.993  0.879-  89 1.50  44 1.50  68 1.51 104 1.62
  37  0.789  0.011  0.094-  73 1.49  38 1.51  81 1.56 104 1.56
  38  0.914  0.082  0.097-  37 1.51   3 1.76
  39  0.269  0.754  0.760-   6 1.64  22 1.72
  40  0.218  0.457  0.807-  24 1.52  17 1.72
  41  0.138  0.568  0.509-   2 1.61  27 1.61
  42  0.426  0.560  0.521-  32 1.55   4 1.65
  43  0.568  0.135  0.476-  25 1.52  18 1.78
  44  0.797  0.888  0.861-  36 1.50  11 1.77
  45  0.885  0.812  0.120-  35 1.50  12 1.85
  46  0.057  0.901  0.904-   9 1.63  10 1.72
  47  0.742  0.250  0.229-   8 1.58  15 1.74
  48  0.565  0.438  0.483-  26 1.57   5 1.65
  49  0.465  0.248  0.180-  28 1.51  16 1.79
  50  0.543  0.767  0.816-  29 1.50  21 1.77
  51  0.445  0.870  0.525-  33 1.51  19 1.78
  52  0.871  0.420  0.502-  30 1.53  23 1.78
  53  0.129  0.224  0.884-  34 1.53  14 1.73
  54  0.210  0.112  0.165-  31 1.58  13 1.77   1 2.04
  55  0.776  0.548  0.172-   7 1.63  20 1.68
  56  0.947  0.267  0.187-   3 1.56  15 1.71
  57  0.277  0.935  0.848-   6 1.59  10 1.69
  58  0.014  0.323  0.799-  24 1.51  14 1.76
  59  0.002  0.341  0.506-  30 1.60   2 1.61
  60  0.646  0.644  0.510-  26 1.56   4 1.61
  61  0.359  0.011  0.478-  25 1.51  19 1.77
  62  0.653  0.663  0.819-  29 1.50  11 1.77
  63  0.689  0.700  0.187-  35 1.52  20 1.77
  64  0.315  0.006  0.181-  31 1.53  16 1.73
  65  0.014  0.654  0.482-  27 1.52  23 1.75
  66  0.326  0.322  0.829-  34 1.54  17 1.70
  67  0.343  0.341  0.184-  28 1.51  13 1.76
  68  0.696  0.997  0.823-  36 1.51  21 1.76
  69  0.983  0.688  0.215-   7 1.60  12 1.71
  70  0.654  0.986  0.504-  33 1.51  18 1.76
  71  0.350  0.353  0.488-  32 1.54   5 1.65
  72  0.047  0.715  0.827-   9 1.60  22 1.67
  73  0.725  0.059  0.144-  37 1.49   8 1.71
  74  0.119  0.251  0.120-   3 1.58  13 1.68
  75  0.462  0.931  0.812-   6 1.62  21 1.66
  76  0.085  0.533  0.803-  24 1.49  22 1.79
  77  0.222  0.431  0.509-  32 1.54   2 1.66
  78  0.561  0.778  0.513-  33 1.59   4 1.60
  79  0.443  0.221  0.482-  25 1.59   5 1.61
  80  0.864  0.714  0.880-   9 1.62  11 1.66
  81  0.755  0.894  0.138-  37 1.56  35 1.63
  82  0.234  0.118  0.855-  34 1.50  10 1.77
  83  0.923  0.470  0.178-   7 1.60  15 1.70
  84  0.771  0.563  0.497-  26 1.50  23 1.79
  85  0.549  0.082  0.170-   8 1.59  16 1.70
  86  0.214  0.777  0.522-  27 1.51  19 1.76
  87  0.448  0.557  0.809-  29 1.50  17 1.71
  88  0.546  0.460  0.187-  28 1.50  20 1.74
  89  0.897  0.097  0.864-  36 1.50  14 1.75
  90  0.111  0.904  0.152-  31 1.50  12 1.76
  91  0.803  0.214  0.469-  30 1.52  18 1.76
  92  0.980  0.270  0.999-   3 1.60  14 1.70
  93  0.346  0.946  0.670-   6 1.63  19 1.68
  94  0.115  0.439  0.660-  24 1.58   2 1.59
  95  0.556  0.663  0.670-  29 1.59   4 1.59
  96  0.455  0.125  0.335-  25 1.50  16 1.75
  97  0.716  0.744  0.013-  35 1.52  11 1.78
  98  0.246  0.022  0.023-  31 1.51  10 1.78
  99  0.931  0.361  0.351-  30 1.49  15 1.80
 100  0.664  0.573  0.350-  26 1.50  20 1.80
 101  0.078  0.646  0.646-  27 1.50  22 1.80
 102  0.330  0.421  0.651-  32 1.49  17 1.79
 103  0.453  0.349  0.327-   5 1.58  28 1.59
 104  0.747  0.989  0.988-  37 1.56  36 1.62
 105  0.006  0.724  0.011-   9 1.61  12 1.70
 106  0.655  0.057  0.319-   8 1.61  18 1.70
 107  0.579  0.893  0.657-  33 1.50  21 1.75
 108  0.284  0.254  0.995-  34 1.53  13 1.74
 109  0.853  0.526  0.333-   7 1.63  23 1.67
 
  LATTYP: Found a triclinic cell.
 ALAT       =    23.4224368574
 B/A-ratio  =     0.5761854782
 C/A-ratio  =     1.1859812551
 COS(alpha) =     0.0006036788
 COS(beta)  =     0.4427904967
 COS(gamma) =     0.8586600745
  
  Lattice vectors:
  
 A1 = ( -20.3882065031,  11.5282222377,  -0.1779774294)
 A2 = (  -6.6821772617,  11.7245506855,  -0.1283452592)
 A3 = ( -20.7809773749, -11.9777910485, -14.0118703682)


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 :    2274.5295

  direct lattice vectors                    reciprocal lattice vectors
    13.706029241  0.196328448  0.049632170     0.072369230  0.041247021  0.000146196
    -6.682177262 11.724550685 -0.128345259    -0.001215002  0.084607893  0.000844517
     0.051096154 -0.139416532 14.040951287    -0.000266918  0.000627582  0.071227448

  length of vectors
    13.707525151 13.495667980 14.041736389     0.083298521  0.084620831  0.071230713

  position of ions in fractional coordinates (direct lattice)
     0.207440468  0.128639125  0.309754950
     0.114575187  0.446637861  0.546438948
     0.996906461  0.230356197  0.101767228
     0.548348271  0.663294919  0.556635491
     0.449418773  0.333585170  0.439283903
     0.337627304  0.892353241  0.774185686
     0.888319007  0.558572374  0.221719062
     0.665891029  0.117004660  0.219203951
     0.994908263  0.762812142  0.905832253
     0.199111527  0.984551921  0.902622343
     0.765235313  0.749431325  0.894851079
     0.996677154  0.772559827  0.121366825
     0.234912126  0.239364579  0.111245531
     0.007783894  0.232588620  0.890097904
     0.884558217  0.342527760  0.229242613
     0.447877544  0.111644536  0.210264700
     0.329635692  0.436739525  0.777182357
     0.672282463  0.100763860  0.435327901
     0.336260443  0.900943516  0.556208744
     0.675825419  0.569118753  0.222760964
     0.562854966  0.901140545  0.780717438
     0.126746849  0.673951979  0.766916133
     0.882374541  0.544249501  0.448813825
     0.105967967  0.439002527  0.771788908
     0.456098210  0.117153445  0.441276088
     0.666861396  0.554442170  0.454596612
     0.110742925  0.666816612  0.542703470
     0.451534524  0.347262352  0.214244954
     0.550908885  0.664899475  0.782816348
     0.895873702  0.332729823  0.452657513
     0.218604630  0.005664722  0.127179705
     0.331332198  0.440295852  0.546185353
     0.558448228  0.887553689  0.552015036
     0.241804183  0.226752237  0.892072931
     0.764909923  0.780435615  0.112139439
     0.788209517  0.993150647  0.878737759
     0.789015739  0.010744764  0.093734953
     0.914394507  0.082293233  0.096934598
     0.269135894  0.754424454  0.760172457
     0.218480185  0.457421441  0.806876241
     0.138435225  0.568288823  0.508542679
     0.425949617  0.560111128  0.520753682
     0.568475803  0.134969364  0.476492826
     0.797070488  0.887653560  0.860823868
     0.885261663  0.812169149  0.120371736
     0.057169738  0.900537155  0.903877650
     0.742351591  0.249874894  0.229356938
     0.565435972  0.438277283  0.482774207
     0.465259527  0.247611508  0.180060122
     0.542523315  0.767203787  0.815638308
     0.444947368  0.870176215  0.524732476
     0.870897829  0.420378262  0.501622310
     0.129264821  0.223881315  0.884201594
     0.210247133  0.111919159  0.165364561
     0.775870538  0.547673023  0.172489335
     0.947152863  0.267045336  0.187297122
     0.276913319  0.934502513  0.848096695
     0.013641712  0.323230873  0.798785811
     0.002073098  0.341063470  0.506013235
     0.645582132  0.643973430  0.509763875
     0.358646582  0.011314981  0.478309260
     0.652991031  0.663116370  0.818528072
     0.688949487  0.699787420  0.186713603
     0.315262845  0.005591936  0.180972949
     0.014004612  0.653765788  0.481983490
     0.326191489  0.322300124  0.829090112
     0.343002194  0.340569269  0.183610123
     0.696453857  0.997270640  0.823444326
     0.983021706  0.688230138  0.215050865
     0.653810831  0.985715264  0.503967980
     0.349945831  0.353124276  0.488264412
     0.046748238  0.715342606  0.826665703
     0.724860733  0.059367534  0.144044380
     0.118694250  0.250908249  0.119901327
     0.462306635  0.930748725  0.812330304
     0.084653254  0.532929927  0.803116867
     0.221783546  0.430540737  0.509324012
     0.561259718  0.777531790  0.513316461
     0.443039719  0.221126028  0.482012271
     0.864308197  0.713601008  0.880459901
     0.754870956  0.893633096  0.137907912
     0.233545206  0.117741268  0.855031360
     0.923437824  0.469631587  0.178286616
     0.771062585  0.563438375  0.496769201
     0.548830358  0.082452764  0.170390215
     0.213967075  0.777063783  0.521831452
     0.448247910  0.557483379  0.809244401
     0.545891490  0.460297965  0.186600955
     0.897357364  0.097277155  0.863589817
     0.110688732  0.904014235  0.152254525
     0.802789921  0.213567059  0.468887572
     0.980248467  0.269601625  0.999373159
     0.345694081  0.946186482  0.669726612
     0.114997737  0.438861666  0.659606128
     0.555978324  0.663135549  0.669758872
     0.455152030  0.124730640  0.334811162
     0.715729568  0.744207965  0.012865195
     0.245531936  0.021507067  0.022503020
     0.930595909  0.360697478  0.351329651
     0.664315778  0.573337592  0.350201485
     0.078302290  0.645859319  0.645524624
     0.329912592  0.420856783  0.650584761
     0.452514044  0.348639030  0.327489627
     0.747446003  0.988634075  0.988106692
     0.006111973  0.723843479  0.011311306
     0.655420712  0.056791174  0.319230500
     0.579038707  0.892598150  0.657474712
     0.284377124  0.254471761  0.994930535
     0.853251271  0.525551449  0.332550291

  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)
     0.072369230  0.041247021  0.000146196     1.000000000  0.000000000 -0.000000000
    -0.001215002  0.084607893  0.000844517    -0.000000000  1.000000000 -0.000000000
    -0.000266918  0.000627582  0.071227448    -0.000000000  0.000000000  1.000000000

  Length of vectors
     0.083298521  0.084620831  0.071230713

  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 = 592704
   max r-space proj   IRMAX =   2711   max aug-charges    IRDMAX=   9807
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   84
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  168
   support grid    NGXF=   168 NGYF=  168 NGZF=  168
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.19, 10.35,  9.95 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.38, 20.70, 19.89 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.  27.38 26.95 28.04*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=  -0.429E-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.               =      20.87       140.82
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.141465  2.157055 17.727593  1.302941
  Thomas-Fermi vector in A             =   2.278165
 
 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 :     2274.53
      direct lattice vectors                 reciprocal lattice vectors
    13.706029241  0.196328448  0.049632170     0.072369230  0.041247021  0.000146196
    -6.682177262 11.724550685 -0.128345259    -0.001215002  0.084607893  0.000844517
     0.051096154 -0.139416532 14.040951287    -0.000266918  0.000627582  0.071227448

  length of vectors
    13.707525151 13.495667980 14.041736389     0.083298521  0.084620831  0.071230713


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2275.89
      direct lattice vectors                 reciprocal lattice vectors
    13.707483901  0.196530152  0.048791681     0.072360804  0.041256283  0.000150350
    -6.682641692 11.721379479 -0.127864114    -0.001216377  0.084629902  0.000843154
     0.050209187 -0.139271453 14.051535020    -0.000262330  0.000626847  0.071173752

  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) 
   0.20744047  0.12863913  0.30975495
   0.11457519  0.44663786  0.54643895
   0.99690646  0.23035620  0.10176723
   0.54834827  0.66329492  0.55663549
   0.44941877  0.33358517  0.43928390
   0.33762730  0.89235324  0.77418569
   0.88831901  0.55857237  0.22171906
   0.66589103  0.11700466  0.21920395
   0.99490826  0.76281214  0.90583225
   0.19911153  0.98455192  0.90262234
   0.76523531  0.74943133  0.89485108
   0.99667715  0.77255983  0.12136683
   0.23491213  0.23936458  0.11124553
   0.00778389  0.23258862  0.89009790
   0.88455822  0.34252776  0.22924261
   0.44787754  0.11164454  0.21026470
   0.32963569  0.43673952  0.77718236
   0.67228246  0.10076386  0.43532790
   0.33626044  0.90094352  0.55620874
   0.67582542  0.56911875  0.22276096
   0.56285497  0.90114054  0.78071744
   0.12674685  0.67395198  0.76691613
   0.88237454  0.54424950  0.44881383
   0.10596797  0.43900253  0.77178891
   0.45609821  0.11715345  0.44127609
   0.66686140  0.55444217  0.45459661
   0.11074293  0.66681661  0.54270347
   0.45153452  0.34726235  0.21424495
   0.55090889  0.66489947  0.78281635
   0.89587370  0.33272982  0.45265751
   0.21860463  0.00566472  0.12717970
   0.33133220  0.44029585  0.54618535
   0.55844823  0.88755369  0.55201504
   0.24180418  0.22675224  0.89207293
   0.76490992  0.78043562  0.11213944
   0.78820952  0.99315065  0.87873776
   0.78901574  0.01074476  0.09373495
   0.91439451  0.08229323  0.09693460
   0.26913589  0.75442445  0.76017246
   0.21848019  0.45742144  0.80687624
   0.13843522  0.56828882  0.50854268
   0.42594962  0.56011113  0.52075368
   0.56847580  0.13496936  0.47649283
   0.79707049  0.88765356  0.86082387
   0.88526166  0.81216915  0.12037174
   0.05716974  0.90053715  0.90387765
   0.74235159  0.24987489  0.22935694
   0.56543597  0.43827728  0.48277421
   0.46525953  0.24761151  0.18006012
   0.54252331  0.76720379  0.81563831
   0.44494737  0.87017621  0.52473248
   0.87089783  0.42037826  0.50162231
   0.12926482  0.22388131  0.88420159
   0.21024713  0.11191916  0.16536456
   0.77587054  0.54767302  0.17248933
   0.94715286  0.26704534  0.18729712
   0.27691332  0.93450251  0.84809670
   0.01364171  0.32323087  0.79878581
   0.00207310  0.34106347  0.50601324
   0.64558213  0.64397343  0.50976388
   0.35864658  0.01131498  0.47830926
   0.65299103  0.66311637  0.81852807
   0.68894949  0.69978742  0.18671360
   0.31526285  0.00559194  0.18097295
   0.01400461  0.65376579  0.48198349
   0.32619149  0.32230012  0.82909011
   0.34300219  0.34056927  0.18361012
   0.69645386  0.99727064  0.82344433
   0.98302171  0.68823014  0.21505086
   0.65381083  0.98571526  0.50396798
   0.34994583  0.35312428  0.48826441
   0.04674824  0.71534261  0.82666570
   0.72486073  0.05936753  0.14404438
   0.11869425  0.25090825  0.11990133
   0.46230664  0.93074872  0.81233030
   0.08465325  0.53292993  0.80311687
   0.22178355  0.43054074  0.50932401
   0.56125972  0.77753179  0.51331646
   0.44303972  0.22112603  0.48201227
   0.86430820  0.71360101  0.88045990
   0.75487096  0.89363310  0.13790791
   0.23354521  0.11774127  0.85503136
   0.92343782  0.46963159  0.17828662
   0.77106258  0.56343837  0.49676920
   0.54883036  0.08245276  0.17039022
   0.21396708  0.77706378  0.52183145
   0.44824791  0.55748338  0.80924440
   0.54589149  0.46029796  0.18660095
   0.89735736  0.09727715  0.86358982
   0.11068873  0.90401424  0.15225452
   0.80278992  0.21356706  0.46888757
   0.98024847  0.26960163  0.99937316
   0.34569408  0.94618648  0.66972661
   0.11499774  0.43886167  0.65960613
   0.55597832  0.66313555  0.66975887
   0.45515203  0.12473064  0.33481116
   0.71572957  0.74420797  0.01286519
   0.24553194  0.02150707  0.02250302
   0.93059591  0.36069748  0.35132965
   0.66431578  0.57333759  0.35020149
   0.07830229  0.64585932  0.64552462
   0.32991259  0.42085678  0.65058476
   0.45251404  0.34863903  0.32748963
   0.74744600  0.98863407  0.98810669
   0.00611197  0.72384348  0.01131131
   0.65542071  0.05679117  0.31923050
   0.57903871  0.89259815  0.65747471
   0.28437712  0.25447176  0.99493054
   0.85325127  0.52555145  0.33255029
 
 position of ions in cartesian coordinates  (Angst):
   1.99942297  1.50577745  4.34303966
  -1.38622157  5.18293999  7.62088542
  12.12954809  2.88235597  1.44882219
   3.11186515  7.80688707  7.75777677
   3.95311732  3.93812648  6.14745543
  -1.29577493 10.42079236 10.77253137
   8.45417567  6.69250110  3.08554563
   8.35607652  1.47199976  3.09586462
   8.58528035  9.01267043 12.67022267
  -3.80380152 11.45667968 12.55719611
   5.52622806  8.81222599 12.50635473
   8.50430588  9.23667238  1.65441854
   1.62592014  2.83705261  1.54293097
  -1.40203153  2.60443090 12.46835599
   9.84666300  4.15768781  3.21872509
   5.40333785  1.36759875  2.96021650
   1.63933655  5.07693949 10.87268671
   8.56324470  1.25270725  6.13285213
  -1.38304868 10.55163071  7.71075739
   5.47131280  6.77428886  3.08827484
   1.73281742 10.56712751 10.87429412
  -2.72708410  7.81974736 10.68802424
   8.48001229  6.49174402  6.27571538
  -1.44165720  5.06031177 10.78556598
   5.49100283  1.40159538  6.20353711
   5.45836907  6.56813090  6.34490664
  -2.91021097  7.76420532  7.53998664
   3.87922388  4.13027483  2.98604413
   3.14779605  7.79466914 10.93349231
  10.07864055  4.01388523  6.35750195
   2.96484717  0.09160367  1.79584682
   1.62702183  5.15117371  7.62889679
   1.75152251 10.43884746  7.66461991
   1.84455805  2.58167142 12.50845126
   5.27459854  9.28479641  1.51234333
   4.21171414 11.67648248 12.24996844
  10.74726387  0.26781556  1.35390943
  11.98777286  1.13085855  1.39587541
  -1.31357160  8.79214617 10.59007544
  -0.02084707  5.29346286 11.28144577
  -1.87402483  6.61921062  7.07435664
   2.12192457  6.57807567  7.26113027
   6.91400372  1.62763214  6.70130457
   5.03719777 10.44381369 12.01242021
   6.71251456  9.67933860  1.62983308
  -5.18779412 10.44360207 12.57855983
   8.51670353  3.04343944  3.22516386
   4.84590338  5.18230868  6.75042213
   4.73147708  2.96937400  2.51952748
   2.35092470  8.98791898 11.38079739
   0.31060174 10.21662458  7.27814384
   9.15314002  5.02979382  7.03252541
   0.32087208  2.52701386 12.39271310
   2.14223918  1.33042479  2.31794647
   6.98326960  6.54949771  2.39013125
  11.20683073  3.29082731  2.64256502
  -2.40579491 10.89274934 11.80188923
  -1.93209741  3.68105106 11.17490457
  -2.22477729  3.92867634  7.06123620
   4.57126994  7.60597575  7.10696045
   4.86445159  0.13639138  6.73226520
   4.56067667  7.78882586 11.44021431
   4.77619858  8.31392249  2.56601626
   4.29288249  0.10222738  2.55596185
  -4.15200376  7.60066315  6.68429405
   2.35948685  3.72727593 11.61603778
   2.43483565  4.03476446  2.55137429
   2.92375257 11.71448211 11.46851323
   8.88543673  8.23220262  2.97997714
   2.40017706 11.61516878  6.98212803
   2.46167722  4.14085567  6.82774356
  -4.09707394  8.28099778 11.51768226
   9.54561813  0.81828628  2.05087700
  -0.04366004  2.94837332  1.65721686
   0.15846725 10.89012227 11.30937832
  -2.35983608  6.15301601 11.21232730
   0.18884675  5.02043093  7.10714338
   2.52326536  9.15483733  7.13551544
   4.61934100  2.61238414  6.76151936
   7.12281310  8.41358881 12.31380476
   4.38191520 10.60642253  1.85913059
   2.45789822  1.30710952 12.00193350
   9.52761406  5.66266036  2.48887092
   6.82859423  6.68818547  6.94106702
   6.98002723  1.05071741  2.40909793
  -2.23317537  9.07997960  7.23789720
   2.45984548  6.51142390 11.31325838
   4.41574672  5.47794559  2.58807163
  11.69330919  1.19630901 12.15767528
  -4.51590075 10.59966527  2.02726614
   9.59992754  2.59621763  6.59606144
  11.68485243  3.21407944 14.04619961
  -1.55027216 11.06810998  9.29931773
  -1.32268576  5.07607317  9.21087928
   3.22328798  7.79074526  9.34653580
   5.42196235  1.50509179  4.70764882
   4.83753820  8.86422847  0.12064722
   3.22270368  0.29722831  0.32538977
  10.36248185  4.36273715  4.93289620
   5.29188200  6.80372587  4.87654827
  -3.20954915  7.49778648  8.98477313
   1.74279439  4.90842564  9.09718824
   3.88923637  4.13081989  4.57597898
   3.68877709 11.60027682 13.78416880
  -4.75250159  8.48636252  0.06622297
   8.62003820  0.75002272  4.50754097
   2.00541682 10.48733118  9.14574862
   2.24809289  2.90068861 13.95122519
   8.19985097  6.28300909  4.64421911
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   75883

 maximum and minimum number of plane-waves per node :      1904     1893

 maximum number of plane-waves:     75883
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   26   IZMAX=   28
   IXMIN=  -27   IYMIN=  -26   IZMIN=  -28


 real space projection operators:
  total allocation   :      44207.02 KBytes
  max/ min on nodes  :       1691.35        957.48


 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    55499. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7013. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9933. kBytes
 
     INWAV:  cpu time      2.7171: real time      5.6682
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 53   NGZ = 57
  (NGX  =168   NGY  =168   NGZ  =168)
  gives a total of 166155 points

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


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


 Maximum index for non-local projection operator          393
 Maximum index for augmentation-charges          346 (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      0.0030: real time      0.0030


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




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


    POTLOK:  cpu time      0.4918: real time      0.4938
    SETDIJ:  cpu time      1.7651: real time      1.7703
    TRIAL :  cpu time      3.1521: real time      3.1644
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      5.4172: real time      5.4369

 eigenvalue-minimisations  :  3870
 total energy-change (2. order) :-0.1003131E+04  (-0.7669615E-03)
 number of electron     770.9999747 magnetization       0.9999999
 augmentation part      164.1441266 magnetization       0.0358674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.37869015
  Ewald energy   TEWEN  =     -5695.55270669
  -Hartree energ DENC   =    -63979.04593213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66041669
  PAW double counting   =     84678.46784712   -92112.08527449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.23111473
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13123249 eV

  energy without entropy =    -1003.13123249  energy(sigma->0) =    -1003.13123249


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




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


    TRIAL :  cpu time      2.7210: real time      2.7286
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7224: real time      2.7301

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.1370010E-03  (-0.1369998E-03)
 number of electron     770.9999747 magnetization       0.9999999
 augmentation part      164.1441266 magnetization       0.0358674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.37869015
  Ewald energy   TEWEN  =     -5695.55270669
  -Hartree energ DENC   =    -63979.04593213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66041669
  PAW double counting   =     84678.46784712   -92112.08527449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.23125173
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13136949 eV

  energy without entropy =    -1003.13136949  energy(sigma->0) =    -1003.13136949


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




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


    TRIAL :  cpu time      3.2342: real time      3.2430
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2353: real time      3.2444

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.2114176E-04  (-0.2114277E-04)
 number of electron     770.9999747 magnetization       0.9999999
 augmentation part      164.1441266 magnetization       0.0358674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.37869015
  Ewald energy   TEWEN  =     -5695.55270669
  -Hartree energ DENC   =    -63979.04593213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66041669
  PAW double counting   =     84678.46784712   -92112.08527449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.23127287
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13139063 eV

  energy without entropy =    -1003.13139063  energy(sigma->0) =    -1003.13139063


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




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


    TRIAL :  cpu time      2.8331: real time      2.8411
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8340: real time      2.8424

 eigenvalue-minimisations  :  3490
 total energy-change (2. order) :-0.6726579E-05  (-0.6726860E-05)
 number of electron     770.9999747 magnetization       0.9999999
 augmentation part      164.1441266 magnetization       0.0358674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.37869015
  Ewald energy   TEWEN  =     -5695.55270669
  -Hartree energ DENC   =    -63979.04593213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66041669
  PAW double counting   =     84678.46784712   -92112.08527449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.23127960
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13139736 eV

  energy without entropy =    -1003.13139736  energy(sigma->0) =    -1003.13139736


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




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


    TRIAL :  cpu time      2.3407: real time      2.3473
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1453: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      2.4868: real time      2.4943

 eigenvalue-minimisations  :  2490
 total energy-change (2. order) :-0.1391338E-05  (-0.1392128E-05)
 number of electron     770.9999747 magnetization       0.9999999
 augmentation part      164.1557815 magnetization       0.0360608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.37869015
  Ewald energy   TEWEN  =     -5695.55270669
  -Hartree energ DENC   =    -63979.04593213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66041669
  PAW double counting   =     84678.46784712   -92112.08527449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.23128099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13139875 eV

  energy without entropy =    -1003.13139875  energy(sigma->0) =    -1003.13139875


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




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


    POTLOK:  cpu time      0.4777: real time      0.4790
    SETDIJ:  cpu time      1.8483: real time      1.8533
    TRIAL :  cpu time      1.7216: real time      1.7276
    CORREC:  cpu time      3.0674: real time      3.0765
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.2522: real time      7.2745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1113516E-03  (-0.1047980E-04)
 number of electron     770.9999747 magnetization       0.9999999
 augmentation part      164.1561514 magnetization       0.0360761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.37869015
  Ewald energy   TEWEN  =     -5695.55270669
  -Hartree energ DENC   =    -63978.83634572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66117884
  PAW double counting   =     84676.27437382   -92110.35404404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.97949806
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13151010 eV

  energy without entropy =    -1003.13151010  energy(sigma->0) =    -1003.13151010


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




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


    POTLOK:  cpu time      0.4170: real time      0.4180
    SETDIJ:  cpu time      1.7829: real time      1.7878
    TRIAL :  cpu time      1.6940: real time      1.6991
    CORREC:  cpu time      3.0558: real time      3.0644
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.0931: real time      7.1132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1002992E-04  (-0.6189748E-06)
 number of electron     770.9999747 magnetization       0.9999999
 augmentation part      164.1561323 magnetization       0.0360792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.37869015
  Ewald energy   TEWEN  =     -5695.55270669
  -Hartree energ DENC   =    -63978.96155971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66588211
  PAW double counting   =     84676.43138521   -92110.56077935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.80927344
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13152013 eV

  energy without entropy =    -1003.13152013  energy(sigma->0) =    -1003.13152013


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




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


    POTLOK:  cpu time      0.4285: real time      0.4298
    SETDIJ:  cpu time      1.7911: real time      1.7958
    TRIAL :  cpu time      1.7544: real time      1.7596
    CORREC:  cpu time      3.0912: real time      3.0998
    CHARGE:  cpu time      0.1358: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      7.2023: real time      7.2225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3573950E-07  (-0.1523121E-06)
 number of electron     770.9999747 magnetization       0.9999999
 augmentation part      164.1560925 magnetization       0.0360800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.37869015
  Ewald energy   TEWEN  =     -5695.55270669
  -Hartree energ DENC   =    -63978.98149664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66658440
  PAW double counting   =     84676.45994975   -92110.59330895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.78607378
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13152016 eV

  energy without entropy =    -1003.13152016  energy(sigma->0) =    -1003.13152016


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




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


    POTLOK:  cpu time      0.4218: real time      0.4230
    SETDIJ:  cpu time      1.7707: real time      1.7755
    TRIAL :  cpu time      1.6882: real time      1.6930
    CORREC:  cpu time      3.1238: real time      3.1326
    CHARGE:  cpu time      0.1589: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.1645: real time      7.1847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1748413E-06  (-0.1017366E-06)
 number of electron     770.9999747 magnetization       0.9999999
 augmentation part      164.1560580 magnetization       0.0360806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.37869015
  Ewald energy   TEWEN  =     -5695.55270669
  -Hartree energ DENC   =    -63978.98637264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66673368
  PAW double counting   =     84676.46863783   -92110.60118476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.78215915
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13151999 eV

  energy without entropy =    -1003.13151999  energy(sigma->0) =    -1003.13151999


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




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


    POTLOK:  cpu time      0.4772: real time      0.4785
    SETDIJ:  cpu time      1.8114: real time      1.8162
    TRIAL :  cpu time      1.6677: real time      1.6727
    CORREC:  cpu time      3.0269: real time      3.0354
    CHARGE:  cpu time      0.1358: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      7.1199: real time      7.1402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1558365E-06  (-0.7572358E-07)
 number of electron     770.9999747 magnetization       0.9999999
 augmentation part      164.1560281 magnetization       0.0360809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.37869015
  Ewald energy   TEWEN  =     -5695.55270669
  -Hartree energ DENC   =    -63978.98947873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66682200
  PAW double counting   =     84676.47467816   -92110.60623352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.78013281
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13151983 eV

  energy without entropy =    -1003.13151983  energy(sigma->0) =    -1003.13151983


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




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


    POTLOK:  cpu time      0.4175: real time      0.4186
    SETDIJ:  cpu time      1.7717: real time      1.7764
    TRIAL :  cpu time      1.6624: real time      1.6673
    CORREC:  cpu time      3.0296: real time      3.0381
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.0183: real time      7.0382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1348235E-06  (-0.5992591E-07)
 number of electron     770.9999747 magnetization       0.9999999
 augmentation part      164.1560020 magnetization       0.0360811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.37869015
  Ewald energy   TEWEN  =     -5695.55270669
  -Hartree energ DENC   =    -63978.99164836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66687912
  PAW double counting   =     84676.47923980   -92110.60979774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.77901757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13151970 eV

  energy without entropy =    -1003.13151970  energy(sigma->0) =    -1003.13151970


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




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


    POTLOK:  cpu time      0.4186: real time      0.4197
    SETDIJ:  cpu time      1.7856: real time      1.7904
    TRIAL :  cpu time      1.7541: real time      1.7592
    CORREC:  cpu time      3.1176: real time      3.1263
    CHARGE:  cpu time      0.1422: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.2187: real time      7.2394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1163862E-06  (-0.4932394E-07)
 number of electron     770.9999747 magnetization       0.9999999
 augmentation part      164.1559792 magnetization       0.0360812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.37869015
  Ewald energy   TEWEN  =     -5695.55270669
  -Hartree energ DENC   =    -63978.99325879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66691836
  PAW double counting   =     84676.48286638   -92110.61247962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.77839096
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13151958 eV

  energy without entropy =    -1003.13151958  energy(sigma->0) =    -1003.13151958


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




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


    POTLOK:  cpu time      0.4867: real time      0.4878
    SETDIJ:  cpu time      1.7866: real time      1.7915
    TRIAL :  cpu time      1.7090: real time      1.7141
    CORREC:  cpu time      3.0576: real time      3.0663
    CHARGE:  cpu time      0.1573: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.1983: real time      7.2187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1009903E-06  (-0.4174035E-07)
 number of electron     770.9999747 magnetization       0.9999999
 augmentation part      164.1559593 magnetization       0.0360813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.37869015
  Ewald energy   TEWEN  =     -5695.55270669
  -Hartree energ DENC   =    -63978.99450880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66694658
  PAW double counting   =     84676.48585423   -92110.61459563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.77804092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13151948 eV

  energy without entropy =    -1003.13151948  energy(sigma->0) =    -1003.13151948


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




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


    POTLOK:  cpu time      0.4894: real time      0.4908
    SETDIJ:  cpu time      1.8319: real time      1.8370
    TRIAL :  cpu time      1.8326: real time      1.8378
    CORREC:  cpu time      3.0724: real time      3.0810
    EDDIAG:  cpu time      0.4498: real time      0.4514
    CHARGE:  cpu time      0.1352: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      7.8122: real time      7.8350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8834468E-07  (-0.3605340E-07)
 number of electron     770.9999747 magnetization       0.9999999
 augmentation part      164.1559417 magnetization       0.0360813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.37869015
  Ewald energy   TEWEN  =     -5695.55270669
  -Hartree energ DENC   =    -63978.99551475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66696771
  PAW double counting   =     84676.48838368   -92110.61633046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.77785064
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13151939 eV

  energy without entropy =    -1003.13151939  energy(sigma->0) =    -1003.13151939


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


  average scaling for gradient   0.5784


 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 -86.2091       2 -54.8531       3 -51.9039       4 -55.1917       5 -55.1055
       6 -50.7749       7 -50.6575       8 -52.1038       9 -50.3225      10-103.8491
      11-105.2086      12-104.0785      13-105.2289      14-105.4347      15-103.9744
      16-105.3662      17-106.3143      18-105.7247      19-105.4194      20-105.5025
      21-105.3482      22-104.2900      23-105.4941      24 -85.3720      25 -85.4551
      26 -86.3201      27 -85.2825      28 -85.4315      29 -85.6917      30 -85.2553
      31 -84.2866      32 -87.2467      33 -85.5426      34 -84.5033      35 -85.3692
      36 -85.5431      37 -86.3291      38-126.1035      39-122.9748      40-125.6352
      41-126.5714      42-127.8057      43-125.4977      44-125.4484      45-125.0657
      46-122.4115      47-123.4298      48-127.1497      49-125.4113      50-125.6301
      51-125.5603      52-125.3498      53-124.9447      54-125.2493      55-123.0769
      56-123.3493      57-122.6333      58-125.4237      59-126.5225      60-127.2292
      61-125.3811      62-125.5087      63-125.3894      64-124.6291      65-125.3403
      66-125.0776      67-125.3102      68-125.4666      69-122.6160      70-125.5262
      71-127.6293      72-122.5456      73-126.2910      74-123.8362      75-123.1389
      76-125.0418      77-127.6160      78-126.8562      79-126.7064      80-122.8511
      81-127.0206      82-124.3672      83-122.6102      84-125.9867      85-123.6884
      86-125.4209      87-125.8615      88-125.3785      89-125.5539      90-124.3901
      91-125.5213      92-123.7626      93-123.1276      94-126.7667      95-127.1341
      96-125.4599      97-125.4106      98-124.3636      99-124.9203     100-126.1294
     101-125.0486     102-126.9253     103-126.8604     104-127.1137     105-122.3859
     106-123.8919     107-125.6147     108-124.8346     109-123.3067
 
 
 
 E-fermi :   1.4081     XC(G=0):  -6.7438     alpha+bet : -6.1828

 Fermi energy:         1.4080612307

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1447      1.00000
      2    -141.0644      1.00000
      3    -140.8079      1.00000
      4    -138.0359      1.00000
      5    -137.8287      1.00000
      6    -136.7088      1.00000
      7    -136.5824      1.00000
      8    -136.2508      1.00000
      9    -113.5753      1.00000
     10    -107.1370      1.00000
     11    -106.5492      1.00000
     12    -106.3272      1.00000
     13    -106.3179      1.00000
     14    -106.2588      1.00000
     15    -106.2421      1.00000
     16    -106.1873      1.00000
     17    -106.1688      1.00000
     18    -106.0507      1.00000
     19    -106.0298      1.00000
     20    -105.1118      1.00000
     21    -104.9040      1.00000
     22    -104.7982      1.00000
     23    -104.6714      1.00000
     24     -95.3898      1.00000
     25     -95.3598      1.00000
     26     -95.3405      1.00000
     27     -95.3069      1.00000
     28     -95.2911      1.00000
     29     -95.2596      1.00000
     30     -95.0557      1.00000
     31     -95.0201      1.00000
     32     -95.0031      1.00000
     33     -92.3295      1.00000
     34     -92.2198      1.00000
     35     -92.2066      1.00000
     36     -92.1229      1.00000
     37     -92.0108      1.00000
     38     -91.9921      1.00000
     39     -90.9322      1.00000
     40     -90.9251      1.00000
     41     -90.9122      1.00000
     42     -90.8280      1.00000
     43     -90.7974      1.00000
     44     -90.7670      1.00000
     45     -90.4764      1.00000
     46     -90.4674      1.00000
     47     -90.4559      1.00000
     48     -69.5319      1.00000
     49     -69.4754      1.00000
     50     -69.4445      1.00000
     51     -66.9062      1.00000
     52     -66.8605      1.00000
     53     -66.8311      1.00000
     54     -66.3014      1.00000
     55     -66.2883      1.00000
     56     -66.2423      1.00000
     57     -66.1007      1.00000
     58     -66.0736      1.00000
     59     -66.0577      1.00000
     60     -66.0555      1.00000
     61     -66.0093      1.00000
     62     -66.0076      1.00000
     63     -66.0061      1.00000
     64     -66.0039      1.00000
     65     -66.0024      1.00000
     66     -65.9784      1.00000
     67     -65.9613      1.00000
     68     -65.9501      1.00000
     69     -65.9349      1.00000
     70     -65.9255      1.00000
     71     -65.9180      1.00000
     72     -65.9177      1.00000
     73     -65.8694      1.00000
     74     -65.8378      1.00000
     75     -65.8056      1.00000
     76     -65.7978      1.00000
     77     -65.7796      1.00000
     78     -65.7724      1.00000
     79     -65.7538      1.00000
     80     -65.7027      1.00000
     81     -64.8901      1.00000
     82     -64.8510      1.00000
     83     -64.7779      1.00000
     84     -64.6831      1.00000
     85     -64.6407      1.00000
     86     -64.5730      1.00000
     87     -64.5699      1.00000
     88     -64.5242      1.00000
     89     -64.4793      1.00000
     90     -64.4418      1.00000
     91     -64.4062      1.00000
     92     -64.3506      1.00000
     93     -26.5868      1.00000
     94     -25.9301      1.00000
     95     -25.7831      1.00000
     96     -25.3059      1.00000
     97     -25.0868      1.00000
     98     -25.0181      1.00000
     99     -25.0021      1.00000
    100     -24.8541      1.00000
    101     -24.7578      1.00000
    102     -24.7150      1.00000
    103     -24.5533      1.00000
    104     -24.4948      1.00000
    105     -24.3838      1.00000
    106     -24.2154      1.00000
    107     -23.8819      1.00000
    108     -23.8397      1.00000
    109     -23.7907      1.00000
    110     -23.6952      1.00000
    111     -23.4025      1.00000
    112     -23.2125      1.00000
    113     -23.1584      1.00000
    114     -23.1134      1.00000
    115     -23.0576      1.00000
    116     -23.0488      1.00000
    117     -23.0152      1.00000
    118     -22.9882      1.00000
    119     -22.8594      1.00000
    120     -22.7929      1.00000
    121     -22.7386      1.00000
    122     -22.6487      1.00000
    123     -22.5062      1.00000
    124     -22.3958      1.00000
    125     -22.2966      1.00000
    126     -22.2483      1.00000
    127     -22.2199      1.00000
    128     -22.1558      1.00000
    129     -22.1164      1.00000
    130     -22.1106      1.00000
    131     -22.0853      1.00000
    132     -22.0639      1.00000
    133     -22.0246      1.00000
    134     -21.9989      1.00000
    135     -21.9798      1.00000
    136     -21.9642      1.00000
    137     -21.9334      1.00000
    138     -21.8064      1.00000
    139     -21.7795      1.00000
    140     -21.7363      1.00000
    141     -21.5621      1.00000
    142     -21.4776      1.00000
    143     -21.3978      1.00000
    144     -21.2342      1.00000
    145     -21.1701      1.00000
    146     -21.0251      1.00000
    147     -20.8607      1.00000
    148     -20.7714      1.00000
    149     -20.4121      1.00000
    150     -20.3542      1.00000
    151     -19.9999      1.00000
    152     -19.9945      1.00000
    153     -19.9560      1.00000
    154     -19.8424      1.00000
    155     -19.5886      1.00000
    156     -19.3167      1.00000
    157     -19.2921      1.00000
    158     -19.1328      1.00000
    159     -19.0215      1.00000
    160     -18.9277      1.00000
    161     -18.8782      1.00000
    162     -18.8411      1.00000
    163     -18.6372      1.00000
    164     -18.4832      1.00000
    165     -15.0779      1.00000
    166     -14.3891      1.00000
    167     -14.0189      1.00000
    168     -13.8402      1.00000
    169     -13.3198      1.00000
    170     -12.8851      1.00000
    171     -12.8308      1.00000
    172     -12.6191      1.00000
    173     -12.4883      1.00000
    174     -12.3094      1.00000
    175     -12.0883      1.00000
    176     -11.9332      1.00000
    177     -11.6170      1.00000
    178     -11.5118      1.00000
    179     -11.3725      1.00000
    180     -11.3161      1.00000
    181     -11.0418      1.00000
    182     -10.9049      1.00000
    183     -10.8278      1.00000
    184     -10.6763      1.00000
    185     -10.6065      1.00000
    186     -10.5025      1.00000
    187     -10.3404      1.00000
    188     -10.2449      1.00000
    189     -10.1887      1.00000
    190     -10.0940      1.00000
    191      -9.9876      1.00000
    192      -9.8664      1.00000
    193      -9.8342      1.00000
    194      -9.6693      1.00000
    195      -9.5746      1.00000
    196      -9.5035      1.00000
    197      -9.3975      1.00000
    198      -9.3577      1.00000
    199      -9.3008      1.00000
    200      -9.1655      1.00000
    201      -9.0663      1.00000
    202      -9.0004      1.00000
    203      -8.9982      1.00000
    204      -8.9496      1.00000
    205      -8.8748      1.00000
    206      -8.8582      1.00000
    207      -8.8301      1.00000
    208      -8.7833      1.00000
    209      -8.7142      1.00000
    210      -8.6705      1.00000
    211      -8.6539      1.00000
    212      -8.5326      1.00000
    213      -8.4887      1.00000
    214      -8.4544      1.00000
    215      -8.3361      1.00000
    216      -8.2788      1.00000
    217      -8.2548      1.00000
    218      -8.1401      1.00000
    219      -8.0438      1.00000
    220      -8.0207      1.00000
    221      -7.9521      1.00000
    222      -7.8215      1.00000
    223      -7.7682      1.00000
    224      -7.7014      1.00000
    225      -7.6916      1.00000
    226      -7.6471      1.00000
    227      -7.5983      1.00000
    228      -7.5390      1.00000
    229      -7.4813      1.00000
    230      -7.4420      1.00000
    231      -7.4106      1.00000
    232      -7.3896      1.00000
    233      -7.3471      1.00000
    234      -7.2872      1.00000
    235      -7.0920      1.00000
    236      -7.0254      1.00000
    237      -6.9663      1.00000
    238      -6.9163      1.00000
    239      -6.8602      1.00000
    240      -6.7708      1.00000
    241      -6.7198      1.00000
    242      -6.6675      1.00000
    243      -6.6076      1.00000
    244      -6.5865      1.00000
    245      -6.5232      1.00000
    246      -6.5143      1.00000
    247      -6.4499      1.00000
    248      -6.4225      1.00000
    249      -6.3833      1.00000
    250      -6.3510      1.00000
    251      -6.3087      1.00000
    252      -6.2845      1.00000
    253      -6.2534      1.00000
    254      -6.2217      1.00000
    255      -6.2097      1.00000
    256      -6.1650      1.00000
    257      -6.1383      1.00000
    258      -6.1190      1.00000
    259      -6.0676      1.00000
    260      -6.0343      1.00000
    261      -6.0147      1.00000
    262      -5.9956      1.00000
    263      -5.9598      1.00000
    264      -5.9317      1.00000
    265      -5.9143      1.00000
    266      -5.8776      1.00000
    267      -5.8641      1.00000
    268      -5.8259      1.00000
    269      -5.8146      1.00000
    270      -5.8070      1.00000
    271      -5.7811      1.00000
    272      -5.7378      1.00000
    273      -5.6953      1.00000
    274      -5.6461      1.00000
    275      -5.6276      1.00000
    276      -5.6061      1.00000
    277      -5.6032      1.00000
    278      -5.5957      1.00000
    279      -5.5750      1.00000
    280      -5.5378      1.00000
    281      -5.5195      1.00000
    282      -5.4869      1.00000
    283      -5.4508      1.00000
    284      -5.4309      1.00000
    285      -5.4151      1.00000
    286      -5.3802      1.00000
    287      -5.3535      1.00000
    288      -5.3366      1.00000
    289      -5.3147      1.00000
    290      -5.2980      1.00000
    291      -5.2495      1.00000
    292      -5.2334      1.00000
    293      -5.2183      1.00000
    294      -5.1791      1.00000
    295      -5.1335      1.00000
    296      -5.1070      1.00000
    297      -5.0661      1.00000
    298      -5.0415      1.00000
    299      -5.0215      1.00000
    300      -4.9866      1.00000
    301      -4.9193      1.00000
    302      -4.8960      1.00000
    303      -4.8452      1.00000
    304      -4.8196      1.00000
    305      -4.7595      1.00000
    306      -4.7413      1.00000
    307      -4.7004      1.00000
    308      -4.6654      1.00000
    309      -4.6227      1.00000
    310      -4.5931      1.00000
    311      -4.5617      1.00000
    312      -4.5246      1.00000
    313      -4.4678      1.00000
    314      -4.4674      1.00000
    315      -4.3848      1.00000
    316      -4.3679      1.00000
    317      -4.3270      1.00000
    318      -4.3146      1.00000
    319      -4.2619      1.00000
    320      -4.2533      1.00000
    321      -4.2329      1.00000
    322      -4.2230      1.00000
    323      -4.1230      1.00000
    324      -4.0691      1.00000
    325      -4.0623      1.00000
    326      -4.0404      1.00000
    327      -4.0200      1.00000
    328      -3.9529      1.00000
    329      -3.9216      1.00000
    330      -3.9080      1.00000
    331      -3.8980      1.00000
    332      -3.8750      1.00000
    333      -3.8452      1.00000
    334      -3.8067      1.00000
    335      -3.7555      1.00000
    336      -3.7469      1.00000
    337      -3.7231      1.00000
    338      -3.7162      1.00000
    339      -3.7060      1.00000
    340      -3.6627      1.00000
    341      -3.6494      1.00000
    342      -3.5911      1.00000
    343      -3.5495      1.00000
    344      -3.5342      1.00000
    345      -3.4548      1.00000
    346      -3.3706      1.00000
    347      -3.3273      1.00000
    348      -3.3032      1.00000
    349      -3.2730      1.00000
    350      -3.2494      1.00000
    351      -3.2194      1.00000
    352      -3.1742      1.00000
    353      -3.1667      1.00000
    354      -3.0890      1.00000
    355      -3.0626      1.00000
    356      -3.0111      1.00000
    357      -2.9430      1.00000
    358      -2.9283      1.00000
    359      -2.8913      1.00000
    360      -2.8501      1.00000
    361      -2.8279      1.00000
    362      -2.7940      1.00000
    363      -2.7642      1.00000
    364      -2.6986      1.00000
    365      -2.6284      1.00000
    366      -2.5370      1.00000
    367      -2.5069      1.00000
    368      -2.4303      1.00000
    369      -2.3643      1.00000
    370      -2.2893      1.00000
    371      -2.1875      1.00000
    372      -1.9187      1.00000
    373      -1.8233      1.00000
    374      -1.8209      1.00000
    375      -1.7144      1.00000
    376      -1.6617      1.00000
    377      -1.5300      1.00000
    378      -1.4909      1.00000
    379      -1.3624      1.00000
    380      -1.1152      1.00000
    381      -0.1385      1.00000
    382      -0.1225      1.00000
    383      -0.1041      1.00000
    384      -0.0889      1.00000
    385      -0.0488      1.00000
    386       0.8866      1.00000
    387       3.1493      0.00000
    388       4.0672      0.00000
    389       4.1414      0.00000
    390       4.4169      0.00000
    391       4.4502      0.00000
    392       4.5000      0.00000
    393       4.7593      0.00000
    394       4.8180      0.00000
    395       4.9344      0.00000
    396       5.0906      0.00000
    397       5.1276      0.00000
    398       5.2419      0.00000
    399       5.2521      0.00000
    400       5.4034      0.00000
    401       5.4563      0.00000
    402       5.4728      0.00000
    403       5.5739      0.00000
    404       5.6286      0.00000
    405       5.6880      0.00000
    406       5.7220      0.00000
    407       5.7546      0.00000
    408       5.7810      0.00000
    409       5.9176      0.00000
    410       5.9606      0.00000
    411       6.0128      0.00000
    412       6.0263      0.00000
    413       6.0413      0.00000
    414       6.0972      0.00000
    415       6.1450      0.00000
    416       6.1978      0.00000
    417       6.2355      0.00000
    418       6.3008      0.00000
    419       6.3604      0.00000
    420       6.3973      0.00000
    421       6.4310      0.00000
    422       6.5152      0.00000
    423       6.5332      0.00000
    424       6.5396      0.00000
    425       6.6453      0.00000
    426       6.7175      0.00000
    427       6.7520      0.00000
    428       6.7700      0.00000
    429       6.8078      0.00000
    430       6.8666      0.00000
    431       6.9147      0.00000
    432       6.9351      0.00000
    433       6.9537      0.00000
    434       7.0289      0.00000
    435       7.0424      0.00000
    436       7.0678      0.00000
    437       7.0988      0.00000
    438       7.1449      0.00000
    439       7.1836      0.00000
    440       7.2161      0.00000
    441       7.2420      0.00000
    442       7.2825      0.00000
    443       7.3137      0.00000
    444       7.3563      0.00000
    445       7.4000      0.00000
    446       7.4398      0.00000
    447       7.4469      0.00000
    448       7.4661      0.00000
    449       7.4932      0.00000
    450       7.5386      0.00000
    451       7.5773      0.00000
    452       7.5859      0.00000
    453       7.6302      0.00000
    454       7.6400      0.00000
    455       7.6636      0.00000
    456       7.7016      0.00000
    457       7.7407      0.00000
    458       7.7589      0.00000
    459       7.7756      0.00000
    460       7.7909      0.00000
    461       7.8173      0.00000
    462       7.8480      0.00000
    463       7.8804      0.00000
    464       7.9203      0.00000
    465       7.9546      0.00000
    466       7.9821      0.00000
    467       7.9983      0.00000
    468       8.0262      0.00000
    469       8.0834      0.00000
    470       8.1088      0.00000
    471       8.1166      0.00000
    472       8.1322      0.00000
    473       8.1670      0.00000
    474       8.2016      0.00000
    475       8.2158      0.00000
    476       8.2411      0.00000
    477       8.2744      0.00000
    478       8.3289      0.00000
    479       8.3559      0.00000
    480       8.3653      0.00000
    481       8.3890      0.00000
    482       8.4301      0.00000
    483       8.4802      0.00000
    484       8.5156      0.00000
    485       8.5408      0.00000
    486       8.5718      0.00000
    487       8.5889      0.00000
    488       8.6070      0.00000
    489       8.6256      0.00000
    490       8.6694      0.00000
    491       8.7095      0.00000
    492       8.7426      0.00000
    493       8.7807      0.00000
    494       8.8359      0.00000
    495       8.8704      0.00000
    496       8.8988      0.00000
    497       8.9267      0.00000
    498       8.9806      0.00000
    499       8.9921      0.00000
    500       9.0504      0.00000
    501       9.0748      0.00000
    502       9.1095      0.00000
    503       9.1182      0.00000
    504       9.1747      0.00000
    505       9.2506      0.00000
    506       9.2597      0.00000
    507       9.2887      0.00000
    508       9.3142      0.00000
    509       9.3464      0.00000
    510       9.4251      0.00000
    511       9.4486      0.00000
    512       9.4690      0.00000
    513       9.4984      0.00000
    514       9.5180      0.00000
    515       9.5777      0.00000
    516       9.5970      0.00000
    517       9.6555      0.00000
    518       9.6754      0.00000
    519       9.7117      0.00000
    520       9.7337      0.00000
 Fermi energy:         1.4080612307

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1447      1.00000
      2    -141.0639      1.00000
      3    -140.8073      1.00000
      4    -138.0360      1.00000
      5    -137.8291      1.00000
      6    -136.7088      1.00000
      7    -136.5824      1.00000
      8    -136.2509      1.00000
      9    -113.4770      1.00000
     10    -107.1369      1.00000
     11    -106.5492      1.00000
     12    -106.3272      1.00000
     13    -106.3179      1.00000
     14    -106.2588      1.00000
     15    -106.2421      1.00000
     16    -106.1873      1.00000
     17    -106.1688      1.00000
     18    -106.0505      1.00000
     19    -106.0298      1.00000
     20    -105.1118      1.00000
     21    -104.9040      1.00000
     22    -104.7982      1.00000
     23    -104.6714      1.00000
     24     -95.3898      1.00000
     25     -95.3597      1.00000
     26     -95.3404      1.00000
     27     -95.3054      1.00000
     28     -95.2906      1.00000
     29     -95.2591      1.00000
     30     -95.0557      1.00000
     31     -95.0203      1.00000
     32     -95.0032      1.00000
     33     -92.3294      1.00000
     34     -92.2198      1.00000
     35     -92.2066      1.00000
     36     -92.1230      1.00000
     37     -92.0107      1.00000
     38     -91.9918      1.00000
     39     -90.9322      1.00000
     40     -90.9251      1.00000
     41     -90.9122      1.00000
     42     -90.8280      1.00000
     43     -90.7974      1.00000
     44     -90.7670      1.00000
     45     -90.4764      1.00000
     46     -90.4674      1.00000
     47     -90.4558      1.00000
     48     -69.4124      1.00000
     49     -69.3569      1.00000
     50     -69.3535      1.00000
     51     -66.9061      1.00000
     52     -66.8605      1.00000
     53     -66.8311      1.00000
     54     -66.3013      1.00000
     55     -66.2882      1.00000
     56     -66.2423      1.00000
     57     -66.1006      1.00000
     58     -66.0735      1.00000
     59     -66.0577      1.00000
     60     -66.0555      1.00000
     61     -66.0093      1.00000
     62     -66.0076      1.00000
     63     -66.0061      1.00000
     64     -66.0038      1.00000
     65     -66.0024      1.00000
     66     -65.9784      1.00000
     67     -65.9613      1.00000
     68     -65.9501      1.00000
     69     -65.9349      1.00000
     70     -65.9255      1.00000
     71     -65.9181      1.00000
     72     -65.9177      1.00000
     73     -65.8694      1.00000
     74     -65.8378      1.00000
     75     -65.8051      1.00000
     76     -65.7978      1.00000
     77     -65.7796      1.00000
     78     -65.7724      1.00000
     79     -65.7537      1.00000
     80     -65.7026      1.00000
     81     -64.8901      1.00000
     82     -64.8510      1.00000
     83     -64.7779      1.00000
     84     -64.6831      1.00000
     85     -64.6407      1.00000
     86     -64.5730      1.00000
     87     -64.5699      1.00000
     88     -64.5242      1.00000
     89     -64.4793      1.00000
     90     -64.4417      1.00000
     91     -64.4061      1.00000
     92     -64.3506      1.00000
     93     -26.5823      1.00000
     94     -25.9301      1.00000
     95     -25.7825      1.00000
     96     -25.3047      1.00000
     97     -25.0846      1.00000
     98     -25.0121      1.00000
     99     -25.0009      1.00000
    100     -24.8541      1.00000
    101     -24.7493      1.00000
    102     -24.7147      1.00000
    103     -24.5533      1.00000
    104     -24.4906      1.00000
    105     -24.3805      1.00000
    106     -24.2154      1.00000
    107     -23.8801      1.00000
    108     -23.8376      1.00000
    109     -23.7887      1.00000
    110     -23.6741      1.00000
    111     -23.4009      1.00000
    112     -23.2114      1.00000
    113     -23.1583      1.00000
    114     -23.1131      1.00000
    115     -23.0575      1.00000
    116     -23.0480      1.00000
    117     -23.0151      1.00000
    118     -22.9788      1.00000
    119     -22.8466      1.00000
    120     -22.7927      1.00000
    121     -22.7384      1.00000
    122     -22.6486      1.00000
    123     -22.5061      1.00000
    124     -22.3956      1.00000
    125     -22.2959      1.00000
    126     -22.2480      1.00000
    127     -22.2185      1.00000
    128     -22.1535      1.00000
    129     -22.1162      1.00000
    130     -22.1100      1.00000
    131     -22.0850      1.00000
    132     -22.0611      1.00000
    133     -22.0229      1.00000
    134     -21.9985      1.00000
    135     -21.9785      1.00000
    136     -21.9605      1.00000
    137     -21.9330      1.00000
    138     -21.8061      1.00000
    139     -21.7795      1.00000
    140     -21.7363      1.00000
    141     -21.5607      1.00000
    142     -21.4415      1.00000
    143     -21.3846      1.00000
    144     -21.2316      1.00000
    145     -21.1675      1.00000
    146     -21.0190      1.00000
    147     -20.8603      1.00000
    148     -20.7704      1.00000
    149     -20.4121      1.00000
    150     -20.3541      1.00000
    151     -19.9988      1.00000
    152     -19.9942      1.00000
    153     -19.9560      1.00000
    154     -19.8422      1.00000
    155     -19.5884      1.00000
    156     -19.3167      1.00000
    157     -19.2921      1.00000
    158     -19.1328      1.00000
    159     -19.0215      1.00000
    160     -18.9276      1.00000
    161     -18.8782      1.00000
    162     -18.8411      1.00000
    163     -18.6371      1.00000
    164     -18.4832      1.00000
    165     -15.0729      1.00000
    166     -14.3891      1.00000
    167     -14.0178      1.00000
    168     -13.8345      1.00000
    169     -13.3173      1.00000
    170     -12.8827      1.00000
    171     -12.8306      1.00000
    172     -12.6168      1.00000
    173     -12.4820      1.00000
    174     -12.3085      1.00000
    175     -12.0879      1.00000
    176     -11.9301      1.00000
    177     -11.6156      1.00000
    178     -11.5112      1.00000
    179     -11.3702      1.00000
    180     -11.3106      1.00000
    181     -11.0385      1.00000
    182     -10.8967      1.00000
    183     -10.8245      1.00000
    184     -10.6735      1.00000
    185     -10.6038      1.00000
    186     -10.5018      1.00000
    187     -10.3398      1.00000
    188     -10.2444      1.00000
    189     -10.1839      1.00000
    190     -10.0936      1.00000
    191      -9.9866      1.00000
    192      -9.8626      1.00000
    193      -9.8328      1.00000
    194      -9.6680      1.00000
    195      -9.5743      1.00000
    196      -9.5031      1.00000
    197      -9.3966      1.00000
    198      -9.3549      1.00000
    199      -9.3000      1.00000
    200      -9.1642      1.00000
    201      -9.0630      1.00000
    202      -8.9994      1.00000
    203      -8.9970      1.00000
    204      -8.9482      1.00000
    205      -8.8742      1.00000
    206      -8.8566      1.00000
    207      -8.8277      1.00000
    208      -8.7796      1.00000
    209      -8.7124      1.00000
    210      -8.6684      1.00000
    211      -8.6516      1.00000
    212      -8.5320      1.00000
    213      -8.4861      1.00000
    214      -8.4517      1.00000
    215      -8.3354      1.00000
    216      -8.2607      1.00000
    217      -8.2484      1.00000
    218      -8.1373      1.00000
    219      -8.0421      1.00000
    220      -8.0180      1.00000
    221      -7.9497      1.00000
    222      -7.8173      1.00000
    223      -7.7612      1.00000
    224      -7.6997      1.00000
    225      -7.6851      1.00000
    226      -7.6449      1.00000
    227      -7.5955      1.00000
    228      -7.5361      1.00000
    229      -7.4800      1.00000
    230      -7.4413      1.00000
    231      -7.4041      1.00000
    232      -7.3875      1.00000
    233      -7.3401      1.00000
    234      -7.2866      1.00000
    235      -7.0911      1.00000
    236      -7.0231      1.00000
    237      -6.9643      1.00000
    238      -6.9142      1.00000
    239      -6.8582      1.00000
    240      -6.7697      1.00000
    241      -6.7117      1.00000
    242      -6.6653      1.00000
    243      -6.6064      1.00000
    244      -6.5827      1.00000
    245      -6.5210      1.00000
    246      -6.5118      1.00000
    247      -6.4487      1.00000
    248      -6.4198      1.00000
    249      -6.3804      1.00000
    250      -6.3226      1.00000
    251      -6.2892      1.00000
    252      -6.2776      1.00000
    253      -6.2364      1.00000
    254      -6.2182      1.00000
    255      -6.2034      1.00000
    256      -6.1611      1.00000
    257      -6.1328      1.00000
    258      -6.1117      1.00000
    259      -6.0661      1.00000
    260      -6.0285      1.00000
    261      -6.0134      1.00000
    262      -5.9941      1.00000
    263      -5.9564      1.00000
    264      -5.9267      1.00000
    265      -5.9118      1.00000
    266      -5.8738      1.00000
    267      -5.8620      1.00000
    268      -5.8222      1.00000
    269      -5.8140      1.00000
    270      -5.8038      1.00000
    271      -5.7782      1.00000
    272      -5.7368      1.00000
    273      -5.6945      1.00000
    274      -5.6444      1.00000
    275      -5.6267      1.00000
    276      -5.6033      1.00000
    277      -5.6022      1.00000
    278      -5.5932      1.00000
    279      -5.5742      1.00000
    280      -5.5359      1.00000
    281      -5.5157      1.00000
    282      -5.4854      1.00000
    283      -5.4490      1.00000
    284      -5.4302      1.00000
    285      -5.4145      1.00000
    286      -5.3791      1.00000
    287      -5.3523      1.00000
    288      -5.3356      1.00000
    289      -5.3134      1.00000
    290      -5.2954      1.00000
    291      -5.2479      1.00000
    292      -5.2319      1.00000
    293      -5.2173      1.00000
    294      -5.1766      1.00000
    295      -5.1306      1.00000
    296      -5.1011      1.00000
    297      -5.0641      1.00000
    298      -5.0409      1.00000
    299      -5.0196      1.00000
    300      -4.9826      1.00000
    301      -4.9187      1.00000
    302      -4.8941      1.00000
    303      -4.8413      1.00000
    304      -4.8078      1.00000
    305      -4.7571      1.00000
    306      -4.7312      1.00000
    307      -4.6956      1.00000
    308      -4.6638      1.00000
    309      -4.6208      1.00000
    310      -4.5888      1.00000
    311      -4.5613      1.00000
    312      -4.5228      1.00000
    313      -4.4666      1.00000
    314      -4.4625      1.00000
    315      -4.3835      1.00000
    316      -4.3660      1.00000
    317      -4.3249      1.00000
    318      -4.3101      1.00000
    319      -4.2616      1.00000
    320      -4.2521      1.00000
    321      -4.2324      1.00000
    322      -4.2216      1.00000
    323      -4.1227      1.00000
    324      -4.0645      1.00000
    325      -4.0611      1.00000
    326      -4.0352      1.00000
    327      -4.0170      1.00000
    328      -3.9515      1.00000
    329      -3.9198      1.00000
    330      -3.9047      1.00000
    331      -3.8970      1.00000
    332      -3.8741      1.00000
    333      -3.8448      1.00000
    334      -3.8057      1.00000
    335      -3.7549      1.00000
    336      -3.7452      1.00000
    337      -3.7219      1.00000
    338      -3.7134      1.00000
    339      -3.7056      1.00000
    340      -3.6607      1.00000
    341      -3.6487      1.00000
    342      -3.5901      1.00000
    343      -3.5490      1.00000
    344      -3.5327      1.00000
    345      -3.4538      1.00000
    346      -3.3703      1.00000
    347      -3.3271      1.00000
    348      -3.3025      1.00000
    349      -3.2724      1.00000
    350      -3.2396      1.00000
    351      -3.2179      1.00000
    352      -3.1713      1.00000
    353      -3.1643      1.00000
    354      -3.0827      1.00000
    355      -3.0579      1.00000
    356      -3.0061      1.00000
    357      -2.9415      1.00000
    358      -2.9274      1.00000
    359      -2.8910      1.00000
    360      -2.8498      1.00000
    361      -2.8270      1.00000
    362      -2.7931      1.00000
    363      -2.7610      1.00000
    364      -2.6959      1.00000
    365      -2.6269      1.00000
    366      -2.5367      1.00000
    367      -2.5065      1.00000
    368      -2.4299      1.00000
    369      -2.3641      1.00000
    370      -2.2886      1.00000
    371      -2.1873      1.00000
    372      -1.9186      1.00000
    373      -1.8233      1.00000
    374      -1.8208      1.00000
    375      -1.7136      1.00000
    376      -1.6616      1.00000
    377      -1.5299      1.00000
    378      -1.4908      1.00000
    379      -1.3624      1.00000
    380      -1.1149      1.00000
    381       0.0440      1.00000
    382       0.0507      1.00000
    383       0.0660      1.00000
    384       0.0790      1.00000
    385       0.3343      1.00000
    386       2.3616      0.00000
    387       3.2366      0.00000
    388       4.1372      0.00000
    389       4.2150      0.00000
    390       4.4410      0.00000
    391       4.5282      0.00000
    392       4.6451      0.00000
    393       4.8245      0.00000
    394       4.8514      0.00000
    395       5.0201      0.00000
    396       5.1718      0.00000
    397       5.2196      0.00000
    398       5.2739      0.00000
    399       5.3278      0.00000
    400       5.4353      0.00000
    401       5.4878      0.00000
    402       5.4992      0.00000
    403       5.6192      0.00000
    404       5.6506      0.00000
    405       5.7131      0.00000
    406       5.7837      0.00000
    407       5.7924      0.00000
    408       5.8143      0.00000
    409       5.9721      0.00000
    410       5.9872      0.00000
    411       6.0188      0.00000
    412       6.0450      0.00000
    413       6.0828      0.00000
    414       6.1462      0.00000
    415       6.1595      0.00000
    416       6.2202      0.00000
    417       6.2770      0.00000
    418       6.3118      0.00000
    419       6.3872      0.00000
    420       6.4246      0.00000
    421       6.4433      0.00000
    422       6.5360      0.00000
    423       6.5424      0.00000
    424       6.5926      0.00000
    425       6.6544      0.00000
    426       6.7235      0.00000
    427       6.7699      0.00000
    428       6.7952      0.00000
    429       6.8169      0.00000
    430       6.8933      0.00000
    431       6.9278      0.00000
    432       6.9440      0.00000
    433       6.9956      0.00000
    434       7.0445      0.00000
    435       7.0520      0.00000
    436       7.0793      0.00000
    437       7.1193      0.00000
    438       7.1760      0.00000
    439       7.1975      0.00000
    440       7.2324      0.00000
    441       7.2572      0.00000
    442       7.2917      0.00000
    443       7.3247      0.00000
    444       7.3616      0.00000
    445       7.4161      0.00000
    446       7.4514      0.00000
    447       7.4584      0.00000
    448       7.4798      0.00000
    449       7.5086      0.00000
    450       7.5427      0.00000
    451       7.5876      0.00000
    452       7.5920      0.00000
    453       7.6371      0.00000
    454       7.6495      0.00000
    455       7.6855      0.00000
    456       7.7137      0.00000
    457       7.7479      0.00000
    458       7.7720      0.00000
    459       7.7931      0.00000
    460       7.8023      0.00000
    461       7.8334      0.00000
    462       7.8545      0.00000
    463       7.8944      0.00000
    464       7.9343      0.00000
    465       7.9706      0.00000
    466       7.9976      0.00000
    467       8.0099      0.00000
    468       8.0351      0.00000
    469       8.0930      0.00000
    470       8.1155      0.00000
    471       8.1277      0.00000
    472       8.1413      0.00000
    473       8.1758      0.00000
    474       8.2108      0.00000
    475       8.2198      0.00000
    476       8.2597      0.00000
    477       8.2814      0.00000
    478       8.3381      0.00000
    479       8.3653      0.00000
    480       8.3744      0.00000
    481       8.4118      0.00000
    482       8.4372      0.00000
    483       8.4924      0.00000
    484       8.5259      0.00000
    485       8.5568      0.00000
    486       8.5770      0.00000
    487       8.5983      0.00000
    488       8.6141      0.00000
    489       8.6332      0.00000
    490       8.6837      0.00000
    491       8.7152      0.00000
    492       8.7527      0.00000
    493       8.7957      0.00000
    494       8.8559      0.00000
    495       8.8855      0.00000
    496       8.9077      0.00000
    497       8.9461      0.00000
    498       8.9869      0.00000
    499       8.9973      0.00000
    500       9.0527      0.00000
    501       9.0857      0.00000
    502       9.1170      0.00000
    503       9.1320      0.00000
    504       9.1975      0.00000
    505       9.2574      0.00000
    506       9.2661      0.00000
    507       9.3029      0.00000
    508       9.3232      0.00000
    509       9.3588      0.00000
    510       9.4416      0.00000
    511       9.4529      0.00000
    512       9.4865      0.00000
    513       9.5048      0.00000
    514       9.5245      0.00000
    515       9.5831      0.00000
    516       9.6100      0.00000
    517       9.6630      0.00000
    518       9.6886      0.00000
    519       9.7251      0.00000
    520       9.7714      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
-79.964  15.978 -16.259  -0.004   0.007  -0.010  -0.002   0.007
 15.978   3.731  -6.564  -0.001  -0.010   0.002  -0.002  -0.011
-16.259  -6.564  15.479   0.001   0.013  -0.003  -0.003   0.004
 -0.004  -0.001   0.001 -72.982   0.004  -0.013 -63.635   0.004
  0.007  -0.010   0.013   0.004 -72.950  -0.003   0.004 -63.605
 -0.010   0.002  -0.003  -0.013  -0.003 -72.994  -0.011  -0.003
 -0.002  -0.002  -0.003 -63.635   0.004  -0.011 -55.539   0.004
  0.007  -0.011   0.004   0.004 -63.605  -0.003   0.004 -55.512
 -0.009   0.001  -0.004  -0.011  -0.003 -63.646  -0.009  -0.002
  0.011   0.006  -0.029   8.746  -0.008  -0.009   5.157  -0.010
  0.046   0.020  -0.063  -0.008   8.741  -0.006  -0.010   5.134
 -0.002   0.002  -0.014  -0.009  -0.006   8.740  -0.008  -0.004
 -0.014   0.004  -0.007  -0.007  -0.002   0.001  -0.006  -0.002
  0.005   0.005  -0.000   0.017   0.002  -0.002   0.014   0.001
  0.029   0.004   0.045  -0.001   0.019   0.004  -0.001   0.011
 -0.004   0.002  -0.012  -0.002  -0.006   0.015  -0.002  -0.004
 -0.007   0.001  -0.002  -0.002  -0.001  -0.006  -0.002  -0.001
  0.014  -0.003   0.002   0.004   0.000  -0.003   0.003   0.000
  0.007  -0.001  -0.022  -0.014  -0.007   0.000  -0.016  -0.007
  0.013   0.011  -0.105  -0.001  -0.045   0.000   0.000  -0.038
  0.002  -0.003   0.012   0.000   0.008  -0.014   0.000   0.005
  0.006  -0.001   0.002   0.002   0.000   0.003   0.003   0.000
 -0.013   0.000  -0.002  -0.001   0.001   0.008  -0.000   0.002
 -0.016  -0.010   0.007   0.019   0.012   0.001   0.018   0.013
 -0.038  -0.045   0.022   0.000   0.067  -0.004   0.001   0.067
 -0.002   0.005  -0.000   0.001  -0.008   0.020   0.002  -0.007
 -0.005   0.001  -0.002  -0.004   0.000  -0.000  -0.004   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.000  -0.000   0.000
 -0.001  -0.000   0.002   0.000   0.001   0.003   0.001   0.001
 -0.002  -0.000   0.008   0.011   0.004   0.001   0.006   0.003
 -0.011  -0.001   0.033  -0.002   0.003   0.002  -0.002  -0.000
  0.002   0.000  -0.006   0.001   0.004   0.010   0.001   0.003
 -0.000  -0.000   0.001  -0.003  -0.001  -0.001  -0.002  -0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000  -0.000
  0.002   0.001  -0.001   0.002   0.000   0.005   0.002   0.000
  0.003   0.002   0.000   0.002  -0.003  -0.006   0.001  -0.003
  0.002   0.003   0.003  -0.030  -0.002  -0.006  -0.030  -0.004
  0.010   0.014   0.004   0.007   0.026  -0.010   0.007   0.015
 -0.003  -0.003   0.001  -0.006  -0.016  -0.030  -0.005  -0.014
  0.001   0.001  -0.001   0.006   0.003   0.004   0.007   0.002
 -0.000   0.000  -0.000  -0.006   0.001   0.003  -0.005   0.001
 pseudopotential strength for first ion, spin component:           2
-79.932  15.946 -16.263  -0.003  -0.017  -0.005  -0.003  -0.017
 15.946   3.753  -6.498  -0.002   0.003  -0.001  -0.002   0.004
-16.263  -6.498  15.870  -0.006  -0.047   0.002  -0.004  -0.027
 -0.003  -0.002  -0.006 -72.899   0.002  -0.000 -63.574   0.003
 -0.017   0.003  -0.047   0.002 -72.907   0.001   0.003 -63.560
 -0.005  -0.001   0.002  -0.000   0.001 -72.899  -0.001  -0.001
 -0.003  -0.002  -0.004 -63.574   0.003  -0.001 -55.491   0.004
 -0.017   0.004  -0.027   0.003 -63.560  -0.001   0.004 -55.464
 -0.005  -0.002   0.000  -0.001  -0.001 -63.574  -0.001  -0.002
  0.004   0.004  -0.000   8.817  -0.016   0.005   5.234  -0.018
 -0.025  -0.002   0.056  -0.016   8.611   0.019  -0.018   5.005
  0.006   0.005  -0.012   0.005   0.019   8.820   0.006   0.021
  0.000  -0.003   0.005  -0.004  -0.001   0.003  -0.004  -0.001
  0.003   0.008  -0.008   0.016  -0.001  -0.001   0.018  -0.001
  0.004   0.063  -0.071  -0.005  -0.009   0.005  -0.005  -0.006
 -0.000  -0.010   0.013  -0.001   0.000   0.015  -0.001   0.000
  0.000  -0.001   0.001  -0.005  -0.001  -0.004  -0.004  -0.001
 -0.003   0.001   0.002   0.000  -0.001  -0.004  -0.001  -0.000
  0.012  -0.004  -0.024  -0.005  -0.001  -0.001  -0.002  -0.002
  0.095  -0.031  -0.148   0.004   0.010  -0.001   0.003   0.008
 -0.015   0.005   0.021  -0.001  -0.002  -0.005  -0.000  -0.002
 -0.001   0.000   0.000   0.004  -0.000   0.000   0.004  -0.000
  0.007   0.003  -0.000   0.005   0.003   0.001   0.006   0.003
 -0.026  -0.014   0.007  -0.034  -0.003   0.003  -0.035  -0.002
 -0.184  -0.084   0.041  -0.001  -0.055  -0.002  -0.001  -0.052
  0.029   0.012  -0.006   0.003   0.006  -0.032   0.003   0.007
  0.002   0.001  -0.000   0.001   0.001   0.004   0.001   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000
 -0.002  -0.000   0.005  -0.004  -0.004   0.004  -0.003  -0.003
 -0.001  -0.001   0.000   0.026   0.011  -0.001   0.019   0.007
 -0.005  -0.003  -0.002  -0.000   0.069  -0.001  -0.000   0.049
  0.001   0.001   0.000  -0.001  -0.014   0.026  -0.001  -0.010
 -0.001  -0.000   0.002  -0.004  -0.001  -0.003  -0.003  -0.001
  0.000  -0.000  -0.000   0.002   0.000  -0.001   0.001   0.000
  0.002   0.001   0.001   0.001   0.000   0.002   0.001   0.000
  0.003   0.003   0.001   0.003   0.010  -0.005   0.004   0.010
  0.002  -0.000   0.002  -0.021  -0.022   0.005  -0.034  -0.024
  0.010  -0.003   0.009  -0.003  -0.133   0.011  -0.002  -0.144
 -0.002   0.000  -0.002   0.005   0.032  -0.021   0.004   0.033
  0.001   0.001  -0.000   0.005   0.001   0.001   0.006   0.002
 -0.000  -0.000   0.000  -0.002  -0.001   0.001  -0.003  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000
  0.005   1.101  -0.001  -0.089  -0.131  -0.046   0.095   0.139   0.050  -0.003  -0.006  -0.001   0.009  -0.059  -0.319   0.040
  0.005  -0.001   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.089   0.000   2.041   0.122   0.009  -0.061  -0.131  -0.009   0.003   0.003   0.000  -0.024   0.022  -0.006  -0.022
 -0.001  -0.131   0.003   0.122   2.894  -0.045  -0.131  -0.972   0.048   0.003   0.026  -0.001  -0.008  -0.044  -0.137   0.001
  0.000  -0.046  -0.000   0.009  -0.045   2.034  -0.009   0.048  -0.053   0.000  -0.001   0.003  -0.035  -0.023   0.030   0.007
 -0.000   0.095  -0.000  -0.061  -0.131  -0.009   0.088   0.140   0.010  -0.002  -0.004  -0.000   0.026  -0.025   0.006   0.024
  0.001   0.139  -0.003  -0.131  -0.972   0.048   0.140   1.060  -0.051  -0.004  -0.027   0.001   0.009   0.048   0.149  -0.001
 -0.000   0.050   0.000  -0.009   0.048  -0.053   0.010  -0.051   0.079  -0.000   0.001  -0.002   0.038   0.025  -0.032  -0.008
  0.000  -0.003   0.000   0.003   0.003   0.000  -0.002  -0.004  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.001
  0.001  -0.006   0.000   0.003   0.026  -0.001  -0.004  -0.027   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.004   0.000
  0.000  -0.001  -0.000   0.000  -0.001   0.003  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.001  -0.001   0.001   0.001
  0.000   0.009   0.000  -0.024  -0.008  -0.035   0.026   0.009   0.038  -0.001  -0.000  -0.001   2.000  -0.002   0.005  -0.002
 -0.000  -0.059   0.000   0.022  -0.044  -0.023  -0.025   0.048   0.025   0.002  -0.001  -0.001  -0.002   1.997  -0.017   0.001
 -0.001  -0.319   0.000  -0.006  -0.137   0.030   0.006   0.149  -0.032  -0.000  -0.004   0.001   0.005  -0.017   1.895   0.015
  0.000   0.040   0.000  -0.022   0.001   0.007   0.024  -0.001  -0.008  -0.001   0.000   0.001  -0.002   0.001   0.015   1.999
 -0.000   0.004   0.000   0.009  -0.001  -0.024  -0.010   0.001   0.026  -0.000  -0.000  -0.001  -0.003   0.002   0.003   0.000
 -0.000   0.002  -0.000  -0.002  -0.002   0.000   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.009   0.001  -0.001  -0.000
 -0.000   0.008   0.000   0.006   0.009   0.001  -0.007  -0.010  -0.001   0.000   0.000   0.000   0.001  -0.011   0.001  -0.001
 -0.001   0.027   0.000   0.008   0.074  -0.004  -0.008  -0.081   0.004   0.000   0.002  -0.000  -0.001   0.001  -0.007  -0.000
  0.000  -0.002  -0.000   0.000  -0.012   0.007   0.000   0.013  -0.009   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.012
 -0.000   0.000  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   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   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000   0.002   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   0.004   0.000   0.001   0.011  -0.001  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.002   0.000   0.002  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.001   0.001
  0.000   0.002   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.007   0.002  -0.000   0.002
  0.001  -0.001  -0.000  -0.010  -0.011  -0.000   0.005   0.009   0.000  -0.000  -0.000  -0.000  -0.001  -0.005   0.000   0.001
  0.002  -0.006  -0.000  -0.003  -0.046   0.001   0.004   0.038  -0.002  -0.000  -0.001   0.000  -0.001  -0.001  -0.006  -0.001
 -0.000   0.001   0.000   0.000   0.008  -0.010   0.000  -0.007   0.005  -0.000   0.000  -0.000   0.000   0.001   0.002  -0.004
  0.000   0.000   0.000   0.001   0.001   0.001  -0.000  -0.001  -0.001   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   0.000   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   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
  0.000  -0.001  -0.000   0.000  -0.005  -0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.000   0.000   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  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000
  0.000   0.637  -0.001  -0.106  -0.483   0.001   0.115   0.527  -0.001  -0.003  -0.015  -0.000  -0.019   0.019   0.255  -0.054
 -0.000  -0.001   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   0.000
  0.000  -0.106   0.000   0.024   0.073   0.004  -0.023  -0.079  -0.004   0.001   0.002   0.000   0.004  -0.071  -0.016   0.003
 -0.001  -0.483   0.001   0.073   0.331   0.003  -0.079  -0.370  -0.002   0.002   0.010   0.000   0.007  -0.021  -0.192   0.025
  0.000   0.001  -0.000   0.004   0.003   0.010  -0.004  -0.002  -0.008   0.000   0.000   0.000  -0.017  -0.003  -0.005  -0.070
 -0.000   0.115  -0.000  -0.023  -0.079  -0.004   0.021   0.087   0.003  -0.001  -0.002  -0.000  -0.005   0.078   0.018  -0.003
  0.001   0.527  -0.001  -0.079  -0.370  -0.002   0.087   0.414   0.000  -0.003  -0.012   0.000  -0.008   0.023   0.209  -0.027
 -0.000  -0.001   0.000  -0.004  -0.002  -0.008   0.003   0.000   0.005  -0.000   0.000  -0.000   0.018   0.004   0.005   0.076
 -0.000  -0.003   0.000   0.001   0.002   0.000  -0.001  -0.003  -0.000   0.000   0.000   0.000   0.000  -0.003  -0.000   0.000
 -0.001  -0.015   0.000   0.002   0.010   0.000  -0.002  -0.012   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.007   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  -0.000  -0.003
 -0.000  -0.019   0.000   0.004   0.007  -0.017  -0.005  -0.008   0.018   0.000   0.000  -0.001  -0.004  -0.001  -0.007  -0.001
  0.000   0.019  -0.000  -0.071  -0.021  -0.003   0.078   0.023   0.004  -0.003  -0.001  -0.000  -0.001  -0.006   0.008  -0.004
  0.001   0.255  -0.002  -0.016  -0.192  -0.005   0.018   0.209   0.005  -0.000  -0.007  -0.000  -0.007   0.008   0.083  -0.019
 -0.000  -0.054   0.000   0.003   0.025  -0.070  -0.003  -0.027   0.076   0.000   0.001  -0.003  -0.001  -0.004  -0.019  -0.004
 -0.000  -0.005   0.000   0.013   0.002   0.001  -0.014  -0.003  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.002   0.000
 -0.000   0.002  -0.000  -0.001  -0.001   0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000   0.003  -0.000   0.001   0.001
  0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.010  -0.001   0.000
  0.001  -0.017   0.000   0.002   0.012   0.000  -0.002  -0.012  -0.000   0.000   0.000   0.000   0.001  -0.001  -0.001   0.003
 -0.000   0.005  -0.000  -0.001  -0.003   0.001   0.001   0.004  -0.001  -0.000  -0.000   0.000   0.001   0.000   0.002   0.010
 -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   0.001   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
 -0.001  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -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   0.000  -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   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.000   0.001
  0.000   0.003  -0.000   0.004  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.008   0.002  -0.000
  0.001   0.007  -0.000  -0.001  -0.001   0.001   0.001   0.007  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.013  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.005   0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001   0.008
 -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -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   0.000
  0.000   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   0.000  -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  -0.000  -0.000   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
 -0.000  -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  -0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.2466: real time      0.2472
    STRESS:  cpu time      2.5062: real time      2.5137
    FORCOR:  cpu time      0.3915: real time      0.3929
    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  1006.37869  1006.37869  1006.37869
  Ewald     787.18523 -2351.44996 -4131.63257   646.82045   961.07831  -335.74452
  Hartree 23761.95596 20928.56197 19288.47842   483.89361   971.25812  -356.89812
  E(xc)   -4579.15804 -4579.11611 -4578.16370    -0.53198     0.41258    -0.25874
  Local  -39952.60518-33978.99237-30542.87350 -1127.06628 -1938.36084   691.79659
  n-local   445.94466   430.84258   417.83736     9.37221    -5.84054     1.63391
  augment  3756.02754  3755.82063  3753.83958    -1.17264     0.85505    -0.36897
  Kinetic 14774.39723 14787.87089 14785.92153   -11.12875    10.52788    -0.03162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.12610    -0.08369    -0.21419     0.18662    -0.06946     0.12853
  in kB       0.08882    -0.05895    -0.15088     0.13146    -0.04893     0.09054
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2274.53
      direct lattice vectors                 reciprocal lattice vectors
    13.706029241  0.196328448  0.049632170     0.072369230  0.041247021  0.000146196
    -6.682177262 11.724550685 -0.128345259    -0.001215002  0.084607893  0.000844517
     0.051096154 -0.139416532 14.040951287    -0.000266918  0.000627582  0.071227448

  length of vectors
    13.707525151 13.495667980 14.041736389     0.083298521  0.084620831  0.071230713


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.767E+03 0.464E+03 -.108E+04   -.766E+03 -.461E+03 0.109E+04   -.781E+00 -.282E+01 -.774E+01
   -.492E+02 0.233E+03 0.160E+03   0.424E+02 -.232E+03 -.158E+03   0.683E+01 -.109E+01 -.222E+01
   0.233E+02 -.275E+03 -.913E+02   -.247E+02 0.286E+03 0.934E+02   0.143E+01 -.115E+02 -.204E+01
   -.186E+03 -.185E+03 0.127E+03   0.187E+03 0.189E+03 -.126E+03   -.731E+00 -.403E+01 -.775E+00
   0.118E+03 0.857E+02 -.314E+03   -.113E+03 -.867E+02 0.311E+03   -.477E+01 0.105E+01 0.246E+01
   -.599E+02 -.309E+03 -.220E+03   0.578E+02 0.309E+03 0.222E+03   0.216E+01 0.170E+00 -.146E+01
   -.269E+03 -.119E+03 0.211E+03   0.271E+03 0.121E+03 -.213E+03   -.180E+01 -.140E+01 0.142E+01
   -.280E+02 0.350E+03 0.293E+03   0.180E+02 -.342E+03 -.285E+03   0.100E+02 -.784E+01 -.862E+01
   0.186E+02 0.342E+03 0.254E+03   -.174E+02 -.341E+03 -.253E+03   -.124E+01 -.152E+01 -.134E+01
   -.165E+03 -.177E+03 0.227E+03   0.164E+03 0.170E+03 -.230E+03   0.853E+00 0.718E+01 0.279E+01
   0.667E+02 0.297E+03 0.193E+03   -.542E+02 -.299E+03 -.194E+03   -.125E+02 0.159E+01 0.149E+01
   -.200E+03 0.271E+02 -.175E+03   0.208E+03 -.347E+02 0.173E+03   -.785E+01 0.768E+01 0.231E+01
   0.439E+02 -.401E+03 0.116E+03   -.504E+02 0.400E+03 -.116E+03   0.644E+01 0.747E+00 0.496E+00
   0.244E+03 -.883E+02 0.325E+03   -.245E+03 0.900E+02 -.316E+03   0.889E+00 -.173E+01 -.828E+01
   -.213E+03 -.144E+03 0.186E+03   0.212E+03 0.144E+03 -.192E+03   0.846E+00 -.292E+00 0.665E+01
   -.150E+03 0.270E+03 0.322E+03   0.155E+03 -.274E+03 -.323E+03   -.499E+01 0.461E+01 0.121E+01
   -.238E+03 0.890E+02 -.164E+03   0.237E+03 -.906E+02 0.170E+03   0.700E+00 0.165E+01 -.659E+01
   -.275E+03 0.111E+03 -.282E+03   0.274E+03 -.115E+03 0.274E+03   0.481E+00 0.392E+01 0.748E+01
   0.249E+03 -.665E+02 0.205E+03   -.248E+03 0.709E+02 -.193E+03   -.689E+00 -.434E+01 -.118E+02
   0.334E+03 -.145E+03 0.135E+03   -.323E+03 0.142E+03 -.144E+03   -.108E+02 0.248E+01 0.862E+01
   -.364E+02 -.304E+03 -.204E+03   0.258E+02 0.305E+03 0.206E+03   0.106E+02 -.128E+01 -.188E+01
   0.155E+03 0.184E+03 -.159E+03   -.158E+03 -.176E+03 0.164E+03   0.254E+01 -.789E+01 -.480E+01
   0.667E+02 -.274E+03 -.365E+03   -.657E+02 0.271E+03 0.353E+03   -.102E+01 0.268E+01 0.124E+02
   0.118E+03 0.612E+02 -.848E+02   -.120E+03 -.596E+02 0.905E+02   0.187E+01 -.166E+01 -.596E+01
   0.356E+02 0.623E+02 -.147E+03   -.327E+02 -.668E+02 0.144E+03   -.298E+01 0.469E+01 0.280E+01
   -.505E+02 -.130E+03 -.110E+03   0.551E+02 0.130E+03 0.107E+03   -.484E+01 -.718E+00 0.366E+01
   0.842E+02 -.113E+03 0.894E+02   -.880E+02 0.115E+03 -.854E+02   0.398E+01 -.293E+01 -.416E+01
   0.317E+02 -.152E+03 0.143E+03   -.322E+02 0.153E+03 -.149E+03   0.546E+00 -.228E+00 0.612E+01
   -.733E+02 0.688E+02 -.951E+02   0.738E+02 -.678E+02 0.101E+03   -.481E+00 -.958E+00 -.672E+01
   -.655E+02 0.123E+03 -.135E+03   0.615E+02 -.122E+03 0.130E+03   0.420E+01 -.131E+01 0.556E+01
   -.109E+03 0.148E+03 0.229E+00   0.110E+03 -.150E+03 -.245E+01   -.393E+00 0.247E+01 0.231E+01
   0.344E+02 0.944E+02 0.390E+02   -.340E+02 -.950E+02 -.343E+02   -.493E+00 0.662E+00 -.498E+01
   -.103E+03 -.563E+02 0.740E+02   0.100E+03 0.608E+02 -.720E+02   0.306E+01 -.465E+01 -.210E+01
   -.121E+03 -.587E+02 0.117E+03   0.121E+03 0.559E+02 -.117E+03   -.757E+00 0.291E+01 -.178E-01
   0.157E+03 0.174E+02 -.789E+02   -.151E+03 -.227E+02 0.774E+02   -.597E+01 0.561E+01 0.159E+01
   0.612E+02 -.713E+02 0.113E+03   -.593E+02 0.710E+02 -.119E+03   -.196E+01 0.307E+00 0.640E+01
   0.101E+03 0.109E+03 -.363E+02   -.989E+02 -.104E+03 0.381E+02   -.167E+01 -.477E+01 -.189E+01
   -.981E+02 0.233E+03 -.963E+02   0.137E+03 -.232E+03 0.982E+02   -.390E+02 -.161E+01 -.188E+01
   -.234E+03 0.217E+03 -.981E+02   0.252E+03 -.234E+03 0.945E+02   -.186E+02 0.164E+02 0.361E+01
   0.721E+02 -.117E+03 -.276E+03   -.531E+02 0.129E+03 0.298E+03   -.190E+02 -.118E+02 -.221E+02
   -.661E+02 -.246E+03 0.324E+03   0.815E+02 0.251E+03 -.349E+03   -.154E+02 -.577E+01 0.255E+02
   0.198E+03 0.158E+02 0.259E+03   -.206E+03 0.162E+01 -.281E+03   0.751E+01 -.175E+02 0.228E+02
   0.108E+02 -.123E+03 -.345E+03   0.121E+02 0.135E+03 0.368E+03   -.230E+02 -.118E+02 -.227E+02
   -.720E+02 -.104E+03 0.282E+03   0.941E+02 0.848E+02 -.297E+03   -.221E+02 0.191E+02 0.147E+02
   0.101E+03 -.132E+03 -.149E+03   -.715E+02 0.150E+03 0.152E+03   -.296E+02 -.181E+02 -.388E+01
   0.253E+03 -.215E+03 0.195E+03   -.273E+03 0.232E+03 -.197E+03   0.202E+02 -.170E+02 0.122E+01
   0.178E+03 -.187E+03 0.124E+03   -.192E+03 0.208E+03 -.122E+03   0.140E+02 -.213E+02 -.190E+01
   -.207E+03 -.775E+02 -.356E+03   0.211E+03 0.638E+02 0.381E+03   -.351E+01 0.137E+02 -.258E+02
   -.148E+03 -.153E+03 0.362E+03   0.168E+03 0.137E+03 -.382E+03   -.196E+02 0.163E+02 0.207E+02
   0.642E+02 0.101E+03 -.297E+03   -.834E+02 -.829E+02 0.319E+03   0.192E+02 -.180E+02 -.215E+02
   -.595E+02 0.117E+03 0.248E+03   0.345E+02 -.128E+03 -.266E+03   0.251E+02 0.116E+02 0.180E+02
   0.120E+03 0.142E+03 -.414E+03   -.140E+03 -.131E+03 0.443E+03   0.199E+02 -.112E+02 -.293E+02
   -.787E+02 0.346E+02 0.179E+03   0.577E+02 -.383E+02 -.184E+03   0.211E+02 0.371E+01 0.463E+01
   0.807E+02 0.148E+03 0.271E+02   -.961E+02 -.135E+03 -.134E+02   0.155E+02 -.125E+02 -.138E+02
   0.104E+03 0.149E+03 0.440E+03   -.108E+03 -.157E+03 -.465E+03   0.418E+01 0.770E+01 0.247E+02
   -.107E+03 -.845E+02 -.214E+03   0.104E+03 0.828E+02 0.236E+03   0.297E+01 0.164E+01 -.220E+02
   -.835E+02 -.162E+03 -.139E+03   0.803E+02 0.165E+03 0.151E+03   0.320E+01 -.241E+01 -.121E+02
   0.342E+03 0.897E+02 0.170E+03   -.365E+03 -.119E+03 -.174E+03   0.232E+02 0.291E+02 0.434E+01
   -.474E+02 0.466E+03 -.910E+01   0.643E+02 -.493E+03 0.160E+02   -.170E+02 0.280E+02 -.692E+01
   -.340E+03 -.271E+03 0.170E+02   0.350E+03 0.298E+03 -.102E+02   -.100E+02 -.271E+02 -.683E+01
   0.285E+03 0.551E+02 0.326E+02   -.312E+03 -.785E+02 -.303E+02   0.266E+02 0.234E+02 -.226E+01
   -.161E+03 0.316E+03 0.807E+02   0.196E+03 -.330E+03 -.781E+02   -.348E+02 0.144E+02 -.268E+01
   0.389E+03 -.137E+03 -.984E+02   -.414E+03 0.127E+03 0.124E+03   0.247E+02 0.103E+02 -.258E+02
   -.184E+03 0.456E+03 0.123E+02   0.207E+03 -.475E+03 0.470E+01   -.240E+02 0.190E+02 -.171E+02
   0.914E+02 -.379E+03 0.294E+02   -.115E+03 0.393E+03 -.510E+02   0.239E+02 -.138E+02 0.217E+02
   -.392E+03 0.706E+02 0.255E+02   0.419E+03 -.592E+02 -.392E+02   -.273E+02 -.115E+02 0.137E+02
   0.186E+03 -.468E+03 0.162E+02   -.221E+03 0.481E+03 -.170E+02   0.356E+02 -.133E+02 0.756E+00
   0.678E+02 -.358E+03 0.732E+02   -.934E+02 0.376E+03 -.907E+02   0.257E+02 -.177E+02 0.175E+02
   -.348E+03 -.271E+03 -.241E+03   0.363E+03 0.289E+03 0.258E+03   -.154E+02 -.184E+02 -.168E+02
   -.369E+03 0.298E+02 -.751E+02   0.397E+03 -.103E+02 0.664E+02   -.283E+02 -.195E+02 0.871E+01
   0.303E+03 0.200E+03 -.117E+03   -.310E+03 -.229E+03 0.106E+03   0.719E+01 0.295E+02 0.111E+02
   0.959E+02 0.203E+03 0.156E+03   -.967E+02 -.208E+03 -.167E+03   0.803E+00 0.471E+01 0.106E+02
   0.513E+02 0.215E+03 0.150E+03   -.726E+02 -.208E+03 -.145E+03   0.215E+02 -.724E+01 -.510E+01
   -.394E+02 -.288E+03 -.164E+03   0.485E+02 0.296E+03 0.173E+03   -.905E+01 -.824E+01 -.876E+01
   -.838E+02 -.336E+03 -.369E+03   0.858E+02 0.352E+03 0.388E+03   -.205E+01 -.155E+02 -.188E+02
   0.196E+03 0.173E+03 -.306E+03   -.224E+03 -.157E+03 0.328E+03   0.282E+02 -.168E+02 -.219E+02
   -.116E+03 0.145E+03 0.303E+03   0.103E+03 -.153E+03 -.331E+03   0.125E+02 0.831E+01 0.286E+02
   -.510E+02 -.230E+03 0.369E+03   0.579E+02 0.229E+03 -.400E+03   -.692E+01 0.848E+00 0.308E+02
   -.181E+02 0.204E+03 -.466E+03   0.105E+02 -.205E+03 0.497E+03   0.761E+01 0.462E-02 -.309E+02
   0.752E+02 0.411E+03 0.295E+03   -.766E+02 -.430E+03 -.306E+03   0.138E+01 0.196E+02 0.112E+02
   0.194E+03 0.114E+03 -.259E+03   -.208E+03 -.123E+03 0.290E+03   0.148E+02 0.968E+01 -.311E+02
   -.117E+03 -.125E+03 0.383E+03   0.132E+03 0.104E+03 -.409E+03   -.152E+02 0.214E+02 0.256E+02
   -.342E+03 -.811E+02 0.449E+03   0.360E+03 0.816E+02 -.473E+03   -.184E+02 -.472E+00 0.241E+02
   0.237E+02 -.174E+03 -.401E+03   0.111E+01 0.181E+03 0.429E+03   -.249E+02 -.638E+01 -.281E+02
   0.547E+02 0.317E+03 0.464E+03   -.615E+02 -.332E+03 -.487E+03   0.688E+01 0.148E+02 0.237E+02
   0.145E+03 -.301E+02 0.281E+03   -.135E+03 0.527E+02 -.298E+03   -.101E+02 -.227E+02 0.168E+02
   -.132E+03 -.369E+01 -.321E+03   0.122E+03 -.161E+02 0.341E+03   0.979E+01 0.198E+02 -.206E+02
   0.204E+03 -.950E+02 0.345E+03   -.201E+03 0.121E+03 -.366E+03   -.282E+01 -.257E+02 0.211E+02
   0.699E+02 0.439E+02 0.329E+03   -.509E+02 -.244E+02 -.342E+03   -.191E+02 -.195E+02 0.128E+02
   -.887E+02 0.535E+02 -.248E+03   0.717E+02 -.732E+02 0.266E+03   0.170E+02 0.197E+02 -.184E+02
   -.211E+03 0.939E+02 -.313E+03   0.210E+03 -.121E+03 0.327E+03   0.749E+00 0.268E+02 -.144E+02
   0.346E+03 -.371E+03 0.163E+03   -.366E+03 0.388E+03 -.171E+03   0.207E+02 -.173E+02 0.823E+01
   0.184E+03 -.433E+03 0.482E+02   -.192E+03 0.455E+03 -.512E+02   0.802E+01 -.218E+02 0.294E+01
   0.645E+02 0.192E+03 -.199E+03   -.600E+02 -.195E+03 0.194E+03   -.460E+01 0.289E+01 0.497E+01
   -.216E+03 0.744E+00 -.209E+03   0.222E+03 -.117E+01 0.205E+03   -.604E+01 0.440E+00 0.407E+01
   -.116E+02 0.151E+03 -.984E+02   0.939E+01 -.146E+03 0.725E+02   0.227E+01 -.449E+01 0.260E+02
   0.308E+03 0.239E+03 -.660E+02   -.330E+03 -.254E+03 0.441E+02   0.217E+02 0.151E+02 0.220E+02
   -.304E+03 -.369E+02 0.243E+02   0.319E+03 0.481E+02 -.509E+02   -.144E+02 -.113E+02 0.267E+02
   -.309E+03 -.437E+02 -.549E+02   0.326E+03 0.570E+02 0.265E+02   -.163E+02 -.133E+02 0.285E+02
   0.128E+03 -.253E+03 -.629E+02   -.136E+03 0.262E+03 0.355E+02   0.770E+01 -.895E+01 0.274E+02
   0.327E+03 0.383E+02 0.234E+02   -.344E+03 -.501E+02 0.464E+01   0.171E+02 0.119E+02 -.281E+02
   -.118E+03 0.239E+03 0.314E+00   0.123E+03 -.250E+03 0.273E+02   -.561E+01 0.114E+02 -.277E+02
   0.119E+03 -.150E+03 0.180E+03   -.121E+03 0.156E+03 -.176E+03   0.185E+01 -.553E+01 -.369E+01
   0.306E+03 0.399E+02 0.365E+02   -.336E+03 -.496E+02 -.417E+02   0.303E+02 0.976E+01 0.521E+01
   -.311E+03 0.382E+03 -.629E+02   0.326E+03 -.401E+03 0.701E+02   -.158E+02 0.189E+02 -.725E+01
   -.174E+03 0.472E+03 -.667E+02   0.181E+03 -.496E+03 0.726E+02   -.647E+01 0.237E+02 -.590E+01
   -.188E+03 -.193E+03 0.655E+02   0.201E+03 0.195E+03 -.403E+02   -.122E+02 -.152E+01 -.253E+02
   -.268E+03 -.278E+03 0.164E+03   0.288E+03 0.291E+03 -.144E+03   -.206E+02 -.130E+02 -.200E+02
   0.446E+02 -.186E+02 -.115E+03   -.540E+02 0.791E+01 0.118E+03   0.939E+01 0.107E+02 -.327E+01
 -----------------------------------------------------------------------------------------------
   0.717E+01 0.857E+01 0.692E+01   0.121E-12 -.485E-12 0.952E-12   -.631E+01 -.823E+01 -.738E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.99942      1.50578      4.34304        -0.039497     -0.011054      0.001061
     -1.38622      5.18294      7.62089         0.019532      0.001164      0.007226
     12.12955      2.88236      1.44882         0.007527      0.018655      0.026497
      3.11187      7.80689      7.75778        -0.010119     -0.005108     -0.008754
      3.95312      3.93813      6.14746        -0.003029      0.010545     -0.003320
     -1.29577     10.42079     10.77253         0.013440      0.003209      0.005670
      8.45418      6.69250      3.08555         0.015519     -0.025834     -0.018972
      8.35608      1.47200      3.09586         0.012717     -0.012234      0.024951
      8.58528      9.01267     12.67022         0.002935      0.005481     -0.017882
     -3.80380     11.45668     12.55720         0.003769     -0.011521     -0.008601
      5.52623      8.81223     12.50635         0.009819     -0.008697      0.017447
      8.50431      9.23667      1.65442        -0.004389      0.004485      0.005114
      1.62592      2.83705      1.54293         0.008898     -0.008591     -0.002619
     -1.40203      2.60443     12.46836        -0.000569      0.008862      0.001971
      9.84666      4.15769      3.21873        -0.005681     -0.012895     -0.025275
      5.40334      1.36760      2.96022         0.006570      0.044674     -0.002404
      1.63934      5.07694     10.87269        -0.016496     -0.005805     -0.007253
      8.56324      1.25271      6.13285        -0.019111      0.019736      0.003052
     -1.38305     10.55163      7.71076        -0.001863      0.002557      0.005391
      5.47131      6.77429      3.08827         0.005574     -0.001036      0.002663
      1.73282     10.56713     10.87429        -0.006092      0.001765      0.005762
     -2.72708      7.81975     10.68802        -0.001169      0.000176      0.000453
      8.48001      6.49174      6.27572        -0.049289      0.000465      0.005756
     -1.44166      5.06031     10.78557        -0.016245      0.022559     -0.006269
      5.49100      1.40160      6.20354        -0.005396     -0.015528     -0.030436
      5.45837      6.56813      6.34491        -0.006952      0.001224      0.044345
     -2.91021      7.76421      7.53999         0.019120      0.013538     -0.023544
      3.87922      4.13027      2.98604         0.004206     -0.044654     -0.016421
      3.14780      7.79467     10.93349        -0.001925      0.008623      0.013624
     10.07864      4.01389      6.35750        -0.000309      0.004440     -0.006635
      2.96485      0.09160      1.79585         0.007161      0.008167     -0.004355
      1.62702      5.15117      7.62890         0.017963      0.009292     -0.032345
      1.75152     10.43885      7.66462         0.014491     -0.004857      0.039126
      1.84456      2.58167     12.50845         0.008440     -0.005681     -0.001196
      5.27460      9.28480      1.51234        -0.026533      0.015261     -0.015329
      4.21171     11.67648     12.24997         0.009916     -0.032038      0.006978
     10.74726      0.26782      1.35391         0.035189      0.001285     -0.009770
     11.98777      1.13086      1.39588         0.008192      0.012949     -0.006146
     -1.31357      8.79215     10.59008        -0.002555      0.005685      0.005000
     -0.02085      5.29346     11.28145         0.009623      0.000342      0.013479
     -1.87402      6.61921      7.07436         0.004773     -0.012425     -0.015398
      2.12192      6.57808      7.26113         0.012782      0.022512     -0.006271
      6.91400      1.62763      6.70130        -0.004538      0.001394     -0.000138
      5.03720     10.44381     12.01242        -0.015724      0.016716     -0.002062
      6.71251      9.67934      1.62983         0.019863      0.006979      0.012778
     -5.18779     10.44360     12.57856         0.002648     -0.012793      0.008843
      8.51670      3.04344      3.22516        -0.004888      0.048345     -0.012140
      4.84590      5.18231      6.75042         0.005933      0.005744     -0.011241
      4.73148      2.96937      2.51953        -0.009651     -0.011093      0.003264
      2.35092      8.98792     11.38080        -0.007498     -0.001956      0.018920
      0.31060     10.21662      7.27814        -0.009837     -0.012621     -0.019961
      9.15314      5.02979      7.03253        -0.000866      0.014706      0.006513
      0.32087      2.52701     12.39271        -0.006897     -0.001820     -0.005260
      2.14224      1.33042      2.31795         0.010350      0.016559     -0.007721
      6.98327      6.54950      2.39013         0.024728      0.002627     -0.002860
     11.20683      3.29083      2.64257        -0.001079      0.013308     -0.014412
     -2.40579     10.89275     11.80189        -0.005947     -0.002136     -0.000582
     -1.93210      3.68105     11.17490         0.001950     -0.008958     -0.007994
     -2.22478      3.92868      7.06124         0.003740     -0.010047      0.001247
      4.57127      7.60598      7.10696        -0.002190     -0.010359      0.006893
      4.86445      0.13639      6.73227         0.006532      0.000894     -0.004896
      4.56068      7.78883     11.44021         0.020278      0.007910      0.009194
      4.77620      8.31392      2.56602        -0.001275     -0.003072      0.014384
      4.29288      0.10223      2.55596        -0.007515     -0.002863      0.005215
     -4.15200      7.60066      6.68429        -0.028607      0.000976     -0.008991
      2.35949      3.72728     11.61604        -0.001719      0.000096     -0.012869
      2.43484      4.03476      2.55137         0.021203     -0.003958      0.002516
      2.92375     11.71448     11.46851        -0.020398     -0.014147     -0.001899
      8.88544      8.23220      2.97998         0.002132      0.013710      0.021504
      2.40018     11.61517      6.98213         0.001099      0.017751     -0.016637
      2.46168      4.14086      6.82774         0.020037     -0.001353     -0.009048
     -4.09707      8.28100     11.51768         0.001059     -0.000165     -0.004927
      9.54562      0.81829      2.05088         0.008614      0.013426     -0.008531
     -0.04366      2.94837      1.65722         0.009619      0.005767      0.009569
      0.15847     10.89012     11.30938        -0.010220     -0.008242      0.015816
     -2.35984      6.15302     11.21233         0.016252     -0.042188      0.008552
      0.18885      5.02043      7.10714        -0.020099      0.001361     -0.025845
      2.52327      9.15484      7.13552        -0.000319     -0.013033     -0.009469
      4.61934      2.61238      6.76152         0.004258     -0.014736     -0.011381
      7.12281      8.41359     12.31380         0.011326      0.005674      0.002676
      4.38192     10.60642      1.85913         0.015178     -0.002383      0.017465
      2.45790      1.30711     12.00193         0.003679     -0.006486     -0.002778
      9.52761      5.66266      2.48887        -0.009576     -0.002762      0.010757
      6.82859      6.68819      6.94107        -0.010810     -0.008070      0.003776
      6.98003      1.05072      2.40910         0.016468      0.014386     -0.014594
     -2.23318      9.07998      7.23790        -0.005185     -0.004096      0.003313
      2.45985      6.51142     11.31326        -0.015430     -0.020908      0.007058
      4.41575      5.47795      2.58807        -0.007417      0.010082     -0.003084
     11.69331      1.19631     12.15768         0.005168      0.021211     -0.004448
     -4.51590     10.59967      2.02727         0.002166     -0.025240      0.002492
      9.59993      2.59622      6.59606        -0.014526     -0.024815      0.005404
     11.68485      3.21408     14.04620         0.010471      0.000330     -0.000252
     -1.55027     11.06811      9.29932         0.000141      0.015530      0.001877
     -1.32269      5.07607      9.21088         0.000486      0.010538     -0.008535
      3.22329      7.79075      9.34654        -0.009286      0.002634     -0.003360
      5.42196      1.50509      4.70765        -0.004641      0.013800      0.006467
      4.83754      8.86423      0.12065        -0.002805      0.010091      0.021465
      3.22270      0.29723      0.32539        -0.015992     -0.004768     -0.010447
     10.36248      4.36274      4.93290        -0.012809      0.006227      0.011358
      5.29188      6.80373      4.87655        -0.005774     -0.009016     -0.007765
     -3.20955      7.49779      8.98477        -0.004308     -0.012254      0.012645
      1.74279      4.90843      9.09719        -0.001594     -0.008710      0.032930
      3.88924      4.13082      4.57598         0.008132     -0.010954     -0.019106
      3.68878     11.60028     13.78417         0.007114      0.006024     -0.007678
     -4.75250      8.48636      0.06622         0.003570      0.002890      0.021639
      8.62004      0.75002      4.50754        -0.004480      0.018619      0.011284
      2.00542     10.48733      9.14575        -0.020801     -0.013248     -0.006009
      2.24809      2.90069     13.95123         0.001801     -0.015457     -0.002752
      8.19985      6.28301      4.64422        -0.002232     -0.011292      0.005486
 -----------------------------------------------------------------------------------
    total drift:                                0.854076      0.338499     -0.459287


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.13151939 eV

  energy  without entropy=    -1003.13151939  energy(sigma->0) =    -1003.13151939
 


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


    POTLOK:  cpu time      2.2434: real time      2.2494


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


 stress matrix after NEB project (eV)
      0.12610      0.18733      0.12853
      0.18662     -0.08369     -0.07163
      0.12809     -0.06946     -0.21419
  FORCES: max atom, RMS     0.050085    0.023325
  FORCE total and by dimension    0.243515    0.049289
  Stress total and by dimension    0.426131    0.214191


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


    WAVPRE:  cpu time      9.3277: real time      9.4072
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44210.87 KBytes
  max/ min on nodes  :       1691.52        958.14

    ORTHCH:  cpu time      0.1516: real time      0.1520
    POTLOK:  cpu time      2.1810: real time      2.1870
    EDDIAG:  cpu time      0.4490: real time      0.4501
     LOOP+:  cpu time    101.0742: real time    101.4241


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




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


    TRIAL :  cpu time      2.4040: real time      2.4109
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4111: real time      2.4181

 eigenvalue-minimisations  :  2860
 total energy-change (2. order) : 0.8076657E-02  (-0.1107237E+00)
 number of electron     770.9999747 magnetization       0.9999999
 augmentation part      164.1559417 magnetization       0.0360813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63980.06633282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73466641
  PAW double counting   =     84676.49057149   -92110.61779873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.51612583
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.12344282 eV

  energy without entropy =    -1003.12344282  energy(sigma->0) =    -1003.12344282


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




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


    TRIAL :  cpu time      3.1326: real time      3.1414
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1334: real time      3.1426

 eigenvalue-minimisations  :  3650
 total energy-change (2. order) :-0.7387109E-02  (-0.7387109E-02)
 number of electron     770.9999747 magnetization       0.9999999
 augmentation part      164.1559417 magnetization       0.0360813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63980.06633282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73466641
  PAW double counting   =     84676.49057149   -92110.61779873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.52351294
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13082993 eV

  energy without entropy =    -1003.13082993  energy(sigma->0) =    -1003.13082993


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




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


    TRIAL :  cpu time      3.0496: real time      3.0580
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0509: real time      3.0594

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) :-0.3656761E-03  (-0.3656768E-03)
 number of electron     770.9999747 magnetization       0.9999999
 augmentation part      164.1559417 magnetization       0.0360813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63980.06633282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73466641
  PAW double counting   =     84676.49057149   -92110.61779873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.52387862
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13119561 eV

  energy without entropy =    -1003.13119561  energy(sigma->0) =    -1003.13119561


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




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


    TRIAL :  cpu time      3.0229: real time      3.0312
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0238: real time      3.0326

 eigenvalue-minimisations  :  3900
 total energy-change (2. order) :-0.3817279E-04  (-0.3817244E-04)
 number of electron     770.9999747 magnetization       0.9999999
 augmentation part      164.1559417 magnetization       0.0360813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63980.06633282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73466641
  PAW double counting   =     84676.49057149   -92110.61779873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.52391679
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13123378 eV

  energy without entropy =    -1003.13123378  energy(sigma->0) =    -1003.13123378


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




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


    TRIAL :  cpu time      2.9736: real time      2.9819
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1350: real time      0.1353
    --------------------------------------------
      LOOP:  cpu time      3.1099: real time      3.1186

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.4864138E-05  (-0.4864945E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1546182 magnetization       0.0357241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63980.06633282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73466641
  PAW double counting   =     84676.49057149   -92110.61779873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.52392166
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13123865 eV

  energy without entropy =    -1003.13123865  energy(sigma->0) =    -1003.13123865


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




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


    POTLOK:  cpu time      0.4228: real time      0.4240
    SETDIJ:  cpu time      1.7800: real time      1.7847
    TRIAL :  cpu time      1.6982: real time      1.7035
    CORREC:  cpu time     12.2910: real time     12.3254
    CHARGE:  cpu time      0.1353: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time     16.3281: real time     16.3747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1788846E-02  (-0.7398791E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1526106 magnetization       0.0356166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63976.69127165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.53132053
  PAW double counting   =     84678.02044523   -92112.31341127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.52810929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.12944980 eV

  energy without entropy =    -1003.12944980  energy(sigma->0) =    -1003.12944980


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




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


    POTLOK:  cpu time      0.4177: real time      0.4188
    SETDIJ:  cpu time      1.7979: real time      1.8027
    TRIAL :  cpu time      1.8023: real time      1.8076
    CORREC:  cpu time     12.1467: real time     12.1807
    CHARGE:  cpu time      0.1355: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time     16.3009: real time     16.3471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1256801E-03  (-0.7375131E-04)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1572250 magnetization       0.0354025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63976.46014634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.52961340
  PAW double counting   =     84676.90806324   -92110.94108339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21689.01759906
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.12957548 eV

  energy without entropy =    -1003.12957548  energy(sigma->0) =    -1003.12957548


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




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


    POTLOK:  cpu time      0.4190: real time      0.4200
    SETDIJ:  cpu time      1.7793: real time      1.7842
    TRIAL :  cpu time      1.7562: real time      1.7613
    CORREC:  cpu time      3.1026: real time      3.1113
    CHARGE:  cpu time      0.1428: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.2008: real time      7.2212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5826447E-03  (-0.5324414E-04)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1590077 magnetization       0.0355609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.06247827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63295361
  PAW double counting   =     84674.03208179   -92108.11646309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.46782882
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13015813 eV

  energy without entropy =    -1003.13015813  energy(sigma->0) =    -1003.13015813


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




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


    POTLOK:  cpu time      0.4885: real time      0.4897
    SETDIJ:  cpu time      1.7785: real time      1.7827
    TRIAL :  cpu time      1.6624: real time      1.6667
    CORREC:  cpu time      3.0512: real time      3.0598
    CHARGE:  cpu time      0.1356: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      7.1171: real time      7.1360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5379113E-04  (-0.3049974E-04)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1592302 magnetization       0.0357153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.34220893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64659049
  PAW double counting   =     84674.06984480   -92108.26656323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.08945170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13021192 eV

  energy without entropy =    -1003.13021192  energy(sigma->0) =    -1003.13021192


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




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


    POTLOK:  cpu time      0.4200: real time      0.4212
    SETDIJ:  cpu time      1.7922: real time      1.7970
    TRIAL :  cpu time      1.9013: real time      1.9068
    CORREC:  cpu time      3.1482: real time      3.1571
    CHARGE:  cpu time      0.1360: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      7.3988: real time      7.4197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3349468E-04  (-0.9503598E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1590029 magnetization       0.0357035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.26693297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64377342
  PAW double counting   =     84674.00256405   -92108.17878044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.18244612
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13024541 eV

  energy without entropy =    -1003.13024541  energy(sigma->0) =    -1003.13024541


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




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


    POTLOK:  cpu time      0.4193: real time      0.4204
    SETDIJ:  cpu time      1.7876: real time      1.7926
    TRIAL :  cpu time      1.6962: real time      1.7011
    CORREC:  cpu time      3.0246: real time      3.0330
    CHARGE:  cpu time      0.1355: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      7.0642: real time      7.0842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8363815E-05  (-0.5111290E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1589542 magnetization       0.0357004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.20974086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64069135
  PAW double counting   =     84674.04235778   -92108.20345374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.25168496
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13025377 eV

  energy without entropy =    -1003.13025377  energy(sigma->0) =    -1003.13025377


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




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


    POTLOK:  cpu time      0.4229: real time      0.4241
    SETDIJ:  cpu time      1.7776: real time      1.7825
    TRIAL :  cpu time      1.6917: real time      1.6968
    CORREC:  cpu time      3.0630: real time      3.0715
    CHARGE:  cpu time      0.1495: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.1058: real time      7.1262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3983092E-05  (-0.4172904E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1588810 magnetization       0.0356993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.19365598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63940218
  PAW double counting   =     84674.11253794   -92108.27618500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.26393356
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13025776 eV

  energy without entropy =    -1003.13025776  energy(sigma->0) =    -1003.13025776


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




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


    POTLOK:  cpu time      0.4456: real time      0.4467
    SETDIJ:  cpu time      1.7763: real time      1.7812
    TRIAL :  cpu time      1.6728: real time      1.6776
    CORREC:  cpu time      3.0808: real time      3.0895
    CHARGE:  cpu time      0.1408: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      7.1173: real time      7.1375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3190304E-05  (-0.3650373E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1588079 magnetization       0.0356989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.17724039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63821477
  PAW double counting   =     84674.16963191   -92108.33328681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.27915709
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13026095 eV

  energy without entropy =    -1003.13026095  energy(sigma->0) =    -1003.13026095


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




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


    POTLOK:  cpu time      0.4230: real time      0.4240
    SETDIJ:  cpu time      1.7828: real time      1.7877
    TRIAL :  cpu time      1.7781: real time      1.7834
    CORREC:  cpu time      3.1561: real time      3.1649
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.2770: real time      7.2978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2856206E-05  (-0.3315516E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1587367 magnetization       0.0356986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.16340549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63720619
  PAW double counting   =     84674.22061878   -92108.38400229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.29225766
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13026380 eV

  energy without entropy =    -1003.13026380  energy(sigma->0) =    -1003.13026380


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




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


    POTLOK:  cpu time      0.4196: real time      0.4208
    SETDIJ:  cpu time      1.7622: real time      1.7670
    TRIAL :  cpu time      1.6658: real time      1.6705
    CORREC:  cpu time      3.0275: real time      3.0359
    CHARGE:  cpu time      0.1357: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      7.0119: real time      7.0315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2721412E-05  (-0.3078426E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1586678 magnetization       0.0356988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.15153819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63633173
  PAW double counting   =     84674.26710860   -92108.43008585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.30365947
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13026653 eV

  energy without entropy =    -1003.13026653  energy(sigma->0) =    -1003.13026653


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




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


    POTLOK:  cpu time      0.4215: real time      0.4227
    SETDIJ:  cpu time      1.7919: real time      1.7968
    TRIAL :  cpu time      1.6656: real time      1.6704
    CORREC:  cpu time      3.0465: real time      3.0550
    CHARGE:  cpu time      0.1450: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.0712: real time      7.0915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2676359E-05  (-0.2904164E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1586015 magnetization       0.0356997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.14122656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63556323
  PAW double counting   =     84674.31006536   -92108.47256180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.31368610
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13026920 eV

  energy without entropy =    -1003.13026920  energy(sigma->0) =    -1003.13026920


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




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


    POTLOK:  cpu time      0.4809: real time      0.4824
    SETDIJ:  cpu time      1.7681: real time      1.7728
    TRIAL :  cpu time      1.7222: real time      1.7270
    CORREC:  cpu time      3.0694: real time      3.0783
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.1880: real time      7.2084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2674089E-05  (-0.2773298E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1585379 magnetization       0.0357013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.13219257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63488137
  PAW double counting   =     84674.35011205   -92108.51207249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.32257690
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13027188 eV

  energy without entropy =    -1003.13027188  energy(sigma->0) =    -1003.13027188


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




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


    POTLOK:  cpu time      0.4288: real time      0.4300
    SETDIJ:  cpu time      1.7785: real time      1.7834
    TRIAL :  cpu time      1.6921: real time      1.6969
    CORREC:  cpu time      3.2902: real time      3.3001
    CHARGE:  cpu time      0.1357: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      7.3260: real time      7.3475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2695524E-05  (-0.2653250E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1584769 magnetization       0.0357033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.12426937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63427423
  PAW double counting   =     84674.38768293   -92108.54909106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.33044796
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13027457 eV

  energy without entropy =    -1003.13027457  energy(sigma->0) =    -1003.13027457


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




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


    POTLOK:  cpu time      0.4325: real time      0.4336
    SETDIJ:  cpu time      1.7574: real time      1.7622
    TRIAL :  cpu time      1.6677: real time      1.6726
    CORREC:  cpu time      3.0761: real time      3.0848
    CHARGE:  cpu time      0.1659: real time      0.1663
    --------------------------------------------
      LOOP:  cpu time      7.1008: real time      7.1207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2691027E-05  (-0.2554521E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1584182 magnetization       0.0357058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.11734769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63373475
  PAW double counting   =     84674.42287807   -92108.58369299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.33742605
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13027726 eV

  energy without entropy =    -1003.13027726  energy(sigma->0) =    -1003.13027726


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




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


    POTLOK:  cpu time      0.4374: real time      0.4384
    SETDIJ:  cpu time      1.8048: real time      1.8097
    TRIAL :  cpu time      1.6941: real time      1.6997
    CORREC:  cpu time      3.0931: real time      3.1018
    CHARGE:  cpu time      0.1546: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      7.1846: real time      8.0011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2692250E-05  (-0.2475114E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1583618 magnetization       0.0357086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.11131995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63325541
  PAW double counting   =     84674.45599197   -92108.61618395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.34360010
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13027995 eV

  energy without entropy =    -1003.13027995  energy(sigma->0) =    -1003.13027995


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




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


    POTLOK:  cpu time      0.4819: real time      0.4832
    SETDIJ:  cpu time      1.7798: real time      1.7845
    TRIAL :  cpu time      1.8754: real time      1.8810
    CORREC:  cpu time      3.1367: real time      3.1455
    CHARGE:  cpu time      0.1459: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.4204: real time      7.4418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2702014E-05  (-0.2409605E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1583073 magnetization       0.0357115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10609327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63282966
  PAW double counting   =     84674.48731189   -92108.64685610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.34905150
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13028266 eV

  energy without entropy =    -1003.13028266  energy(sigma->0) =    -1003.13028266


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




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


    POTLOK:  cpu time      0.4226: real time      0.4238
    SETDIJ:  cpu time      1.7744: real time      1.7791
    TRIAL :  cpu time      1.6751: real time      1.6799
    CORREC:  cpu time      3.2943: real time      3.3036
    CHARGE:  cpu time      0.1676: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time      7.3351: real time      7.3558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2716071E-05  (-0.2358440E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1582545 magnetization       0.0357145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10159986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63245261
  PAW double counting   =     84674.51707229   -92108.67595121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.35383586
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13028537 eV

  energy without entropy =    -1003.13028537  energy(sigma->0) =    -1003.13028537


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




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


    POTLOK:  cpu time      0.4804: real time      0.4816
    SETDIJ:  cpu time      1.7941: real time      1.7990
    TRIAL :  cpu time      1.7017: real time      1.7068
    CORREC:  cpu time      3.0295: real time      3.0380
    CHARGE:  cpu time      0.1359: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      7.1430: real time      7.1628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2739165E-05  (-0.2312933E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1582024 magnetization       0.0357175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09777062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63211921
  PAW double counting   =     84674.54552900   -92108.70372059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.35802177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13028811 eV

  energy without entropy =    -1003.13028811  energy(sigma->0) =    -1003.13028811


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




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


    POTLOK:  cpu time      0.4210: real time      0.4222
    SETDIJ:  cpu time      1.8015: real time      1.8062
    TRIAL :  cpu time      1.7098: real time      1.7149
    CORREC:  cpu time      3.0249: real time      3.0334
    CHARGE:  cpu time      0.1471: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time      7.1053: real time      7.1253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2756817E-05  (-0.2270335E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1581508 magnetization       0.0357206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09455659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63182616
  PAW double counting   =     84674.57281704   -92108.73027002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.36168412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13029087 eV

  energy without entropy =    -1003.13029087  energy(sigma->0) =    -1003.13029087


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




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


    POTLOK:  cpu time      0.4513: real time      0.4526
    SETDIJ:  cpu time      1.7685: real time      1.7732
    TRIAL :  cpu time      1.7594: real time      1.7645
    CORREC:  cpu time      3.1127: real time      3.1213
    CHARGE:  cpu time      0.1355: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      7.2281: real time      7.2487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2768211E-05  (-0.2218133E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1580992 magnetization       0.0357238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09192754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63157124
  PAW double counting   =     84674.59908882   -92108.75574603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.36485678
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13029364 eV

  energy without entropy =    -1003.13029364  energy(sigma->0) =    -1003.13029364


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




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


    POTLOK:  cpu time      0.4225: real time      0.4239
    SETDIJ:  cpu time      1.8070: real time      1.8118
    TRIAL :  cpu time      1.6933: real time      1.6982
    CORREC:  cpu time      3.0560: real time      3.0647
    CHARGE:  cpu time      0.1637: real time      0.1642
    --------------------------------------------
      LOOP:  cpu time      7.1433: real time      7.1641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2748231E-05  (-0.2120174E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1580479 magnetization       0.0357269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08986414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63135329
  PAW double counting   =     84674.62440889   -92108.78020851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.36756257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13029639 eV

  energy without entropy =    -1003.13029639  energy(sigma->0) =    -1003.13029639


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




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


    POTLOK:  cpu time      0.5002: real time      0.5016
    SETDIJ:  cpu time      1.7789: real time      1.7838
    TRIAL :  cpu time      1.6668: real time      1.6717
    CORREC:  cpu time      3.0298: real time      3.0382
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.1129: real time      7.1333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2617555E-05  (-0.2035836E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1579959 magnetization       0.0357300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08831688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63117015
  PAW double counting   =     84674.64871776   -92108.80362327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.36982341
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13029900 eV

  energy without entropy =    -1003.13029900  energy(sigma->0) =    -1003.13029900


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




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


    POTLOK:  cpu time      0.4227: real time      0.4239
    SETDIJ:  cpu time      1.7782: real time      1.7831
    TRIAL :  cpu time      1.6649: real time      1.6697
    CORREC:  cpu time      3.0284: real time      3.0369
    CHARGE:  cpu time      0.1358: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      7.0309: real time      7.0510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2497152E-05  (-0.1965741E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1579419 magnetization       0.0357329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08716340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63101385
  PAW double counting   =     84674.67229510   -92108.82626641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.37175730
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13030150 eV

  energy without entropy =    -1003.13030150  energy(sigma->0) =    -1003.13030150


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




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


    POTLOK:  cpu time      0.4224: real time      0.4236
    SETDIJ:  cpu time      1.7741: real time      1.7789
    TRIAL :  cpu time      1.7473: real time      1.7523
    CORREC:  cpu time      3.0714: real time      3.0799
    CHARGE:  cpu time      0.1355: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      7.1515: real time      7.1720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2390516E-05  (-0.1910678E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1578851 magnetization       0.0357358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08626722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63087530
  PAW double counting   =     84674.69545565   -92108.84845678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.37348750
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13030389 eV

  energy without entropy =    -1003.13030389  energy(sigma->0) =    -1003.13030389


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




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


    POTLOK:  cpu time      0.4219: real time      0.4229
    SETDIJ:  cpu time      1.7849: real time      1.7899
    TRIAL :  cpu time      1.7349: real time      1.7401
    CORREC:  cpu time      3.0665: real time      3.0752
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.1614: real time      7.1816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2308181E-05  (-0.1864138E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1578251 magnetization       0.0357387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08556582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63075003
  PAW double counting   =     84674.71839288   -92108.87037068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.37508926
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13030620 eV

  energy without entropy =    -1003.13030620  energy(sigma->0) =    -1003.13030620


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




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


    POTLOK:  cpu time      0.4955: real time      0.4969
    SETDIJ:  cpu time      1.8817: real time      1.8883
    TRIAL :  cpu time      1.7149: real time      1.7192
    CORREC:  cpu time      3.0469: real time      3.0554
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.2963: real time      7.3179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2241301E-05  (-0.1820742E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1577619 magnetization       0.0357415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08503399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63063640
  PAW double counting   =     84674.74121594   -92108.89210634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.37659711
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13030844 eV

  energy without entropy =    -1003.13030844  energy(sigma->0) =    -1003.13030844


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




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


    POTLOK:  cpu time      0.4244: real time      0.4258
    SETDIJ:  cpu time      1.7961: real time      1.8009
    TRIAL :  cpu time      1.6670: real time      1.6718
    CORREC:  cpu time      3.0251: real time      3.0337
    CHARGE:  cpu time      0.1353: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      7.0488: real time      7.0691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2179804E-05  (-0.1769084E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1576957 magnetization       0.0357442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08466736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63053396
  PAW double counting   =     84674.76394374   -92108.91368079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.37801683
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13031062 eV

  energy without entropy =    -1003.13031062  energy(sigma->0) =    -1003.13031062


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




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


    POTLOK:  cpu time      0.4243: real time      0.4255
    SETDIJ:  cpu time      1.7877: real time      1.7924
    TRIAL :  cpu time      1.7189: real time      1.7238
    CORREC:  cpu time      3.1240: real time      3.1329
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.1959: real time      7.2165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2101573E-05  (-0.1712830E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1576277 magnetization       0.0357468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08443335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63044185
  PAW double counting   =     84674.78646912   -92108.93497583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.37939116
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13031272 eV

  energy without entropy =    -1003.13031272  energy(sigma->0) =    -1003.13031272


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




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


    POTLOK:  cpu time      0.4929: real time      0.4942
    SETDIJ:  cpu time      1.7839: real time      1.7888
    TRIAL :  cpu time      1.6739: real time      1.6787
    CORREC:  cpu time      3.0808: real time      3.0892
    CHARGE:  cpu time      0.1352: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      7.1676: real time      7.1879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2010071E-05  (-0.1652724E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1575590 magnetization       0.0357490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08432217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63035986
  PAW double counting   =     84674.80852009   -92108.95574565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38070352
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13031473 eV

  energy without entropy =    -1003.13031473  energy(sigma->0) =    -1003.13031473


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




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


    POTLOK:  cpu time      0.4556: real time      0.4567
    SETDIJ:  cpu time      1.7950: real time      1.7999
    TRIAL :  cpu time      1.8898: real time      1.8953
    CORREC:  cpu time      3.0793: real time      3.0881
    CHARGE:  cpu time      0.1355: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      7.3563: real time      7.3771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1898588E-05  (-0.1581913E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1574924 magnetization       0.0357512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08431469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63028709
  PAW double counting   =     84674.83014887   -92108.97607918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38193538
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13031663 eV

  energy without entropy =    -1003.13031663  energy(sigma->0) =    -1003.13031663


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




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


    POTLOK:  cpu time      0.4250: real time      0.4262
    SETDIJ:  cpu time      1.8091: real time      1.8141
    TRIAL :  cpu time      1.6738: real time      1.6786
    CORREC:  cpu time      3.0504: real time      3.0590
    CHARGE:  cpu time      0.1353: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      7.0944: real time      7.1146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1748034E-05  (-0.1526598E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1574278 magnetization       0.0357528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08437856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63022364
  PAW double counting   =     84674.85037778   -92108.99505353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38306437
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13031838 eV

  energy without entropy =    -1003.13031838  energy(sigma->0) =    -1003.13031838


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




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


    POTLOK:  cpu time      0.4241: real time      0.4255
    SETDIJ:  cpu time      1.8330: real time      1.8378
    TRIAL :  cpu time      1.7450: real time      1.7500
    CORREC:  cpu time      3.1630: real time      3.1720
    CHARGE:  cpu time      0.1414: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time      7.3073: real time      7.3282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1628563E-05  (-0.1485337E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1573646 magnetization       0.0357548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08446977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63016519
  PAW double counting   =     84674.87005520   -92109.01352799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38411930
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13032001 eV

  energy without entropy =    -1003.13032001  energy(sigma->0) =    -1003.13032001


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




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


    POTLOK:  cpu time      0.4733: real time      0.4746
    SETDIJ:  cpu time      1.7792: real time      1.7841
    TRIAL :  cpu time      1.6698: real time      1.6746
    CORREC:  cpu time      3.0363: real time      3.0449
    CHARGE:  cpu time      0.1352: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      7.0949: real time      7.1152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1563327E-05  (-0.1437572E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1573018 magnetization       0.0357562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08460082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63011263
  PAW double counting   =     84674.88866369   -92109.03097101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38510273
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13032157 eV

  energy without entropy =    -1003.13032157  energy(sigma->0) =    -1003.13032157


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




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


    POTLOK:  cpu time      0.4251: real time      0.4261
    SETDIJ:  cpu time      1.8103: real time      1.8153
    TRIAL :  cpu time      1.8753: real time      1.8818
    CORREC:  cpu time      3.1917: real time      3.2005
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.4398: real time      7.4615

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1508379E-05  (-0.1379354E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1572407 magnetization       0.0357578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08471211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63005962
  PAW double counting   =     84674.90734729   -92109.04851425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38608030
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13032308 eV

  energy without entropy =    -1003.13032308  energy(sigma->0) =    -1003.13032308


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




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


    POTLOK:  cpu time      0.4229: real time      0.4241
    SETDIJ:  cpu time      1.7922: real time      1.7971
    TRIAL :  cpu time      1.6724: real time      1.6772
    CORREC:  cpu time      3.0264: real time      3.0349
    CHARGE:  cpu time      0.1356: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      7.0507: real time      7.0705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1429260E-05  (-0.1347194E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1571808 magnetization       0.0357592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08487900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63001387
  PAW double counting   =     84674.92500476   -92109.06508006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38696074
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13032451 eV

  energy without entropy =    -1003.13032451  energy(sigma->0) =    -1003.13032451


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




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


    POTLOK:  cpu time      0.4232: real time      0.4244
    SETDIJ:  cpu time      1.7943: real time      1.7992
    TRIAL :  cpu time      1.6804: real time      1.6852
    CORREC:  cpu time      3.0673: real time      3.0759
    CHARGE:  cpu time      0.1357: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      7.1018: real time      7.1221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1387423E-05  (-0.1318159E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1571218 magnetization       0.0357607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08496927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62996402
  PAW double counting   =     84674.94243163   -92109.08145250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38787644
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13032590 eV

  energy without entropy =    -1003.13032590  energy(sigma->0) =    -1003.13032590


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




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


    POTLOK:  cpu time      0.4215: real time      0.4227
    SETDIJ:  cpu time      1.7894: real time      1.7942
    TRIAL :  cpu time      1.7420: real time      1.7472
    CORREC:  cpu time      3.0388: real time      3.0473
    CHARGE:  cpu time      0.1400: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.1327: real time      7.1531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1353706E-05  (-0.1296528E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1570632 magnetization       0.0357621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08514638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62992314
  PAW double counting   =     84674.95909997   -92109.09710422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38867642
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13032725 eV

  energy without entropy =    -1003.13032725  energy(sigma->0) =    -1003.13032725


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




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


    POTLOK:  cpu time      0.4274: real time      0.4286
    SETDIJ:  cpu time      1.7885: real time      1.7934
    TRIAL :  cpu time      1.7696: real time      1.7747
    CORREC:  cpu time      3.1251: real time      3.1338
    CHARGE:  cpu time      0.1355: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      7.2468: real time      7.2675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1349297E-05  (-0.1247140E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1570055 magnetization       0.0357636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08522293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62987491
  PAW double counting   =     84674.97588119   -92109.11288291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38955551
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13032860 eV

  energy without entropy =    -1003.13032860  energy(sigma->0) =    -1003.13032860


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




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


    POTLOK:  cpu time      0.4239: real time      0.4249
    SETDIJ:  cpu time      1.7811: real time      1.7860
    TRIAL :  cpu time      1.6795: real time      1.6843
    CORREC:  cpu time      3.0188: real time      3.0274
    CHARGE:  cpu time      0.1357: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      7.0399: real time      7.0598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1295033E-05  (-0.1183490E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1569511 magnetization       0.0357649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08539526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62983669
  PAW double counting   =     84674.99173746   -92109.12777075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39031469
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13032989 eV

  energy without entropy =    -1003.13032989  energy(sigma->0) =    -1003.13032989


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




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


    POTLOK:  cpu time      0.4235: real time      0.4245
    SETDIJ:  cpu time      1.8096: real time      1.8146
    TRIAL :  cpu time      1.6799: real time      1.6850
    CORREC:  cpu time      3.0608: real time      3.0694
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.1200: real time      7.1404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1192981E-05  (-0.1114681E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1569018 magnetization       0.0357661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08548883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62979492
  PAW double counting   =     84675.00695738   -92109.14208723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39108398
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13033109 eV

  energy without entropy =    -1003.13033109  energy(sigma->0) =    -1003.13033109


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




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


    POTLOK:  cpu time      0.4783: real time      0.4797
    SETDIJ:  cpu time      1.8073: real time      1.8120
    TRIAL :  cpu time      1.7786: real time      1.7839
    CORREC:  cpu time      3.1281: real time      3.1368
    CHARGE:  cpu time      0.1352: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      7.3284: real time      7.3494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1055334E-05  (-0.1091141E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1568548 magnetization       0.0357673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08563377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62976339
  PAW double counting   =     84675.02015976   -92109.15447727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39172090
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13033214 eV

  energy without entropy =    -1003.13033214  energy(sigma->0) =    -1003.13033214


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




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


    POTLOK:  cpu time      0.4236: real time      0.4248
    SETDIJ:  cpu time      1.7809: real time      1.7857
    TRIAL :  cpu time      1.6936: real time      1.6983
    CORREC:  cpu time      3.1463: real time      3.1553
    CHARGE:  cpu time      0.1676: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time      7.2126: real time      7.2332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1015811E-05  (-0.1066588E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1568079 magnetization       0.0357684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08573993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62973039
  PAW double counting   =     84675.03295970   -92109.16651350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39234648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13033316 eV

  energy without entropy =    -1003.13033316  energy(sigma->0) =    -1003.13033316


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




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


    POTLOK:  cpu time      0.5045: real time      0.5059
    SETDIJ:  cpu time      1.8011: real time      1.8061
    TRIAL :  cpu time      1.6763: real time      1.6810
    CORREC:  cpu time      3.0317: real time      3.0402
    CHARGE:  cpu time      0.1359: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.1504: real time      7.1707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1009539E-05  (-0.1028794E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1567606 magnetization       0.0357696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08587876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62970120
  PAW double counting   =     84675.04534131   -92109.17813714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39293744
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13033417 eV

  energy without entropy =    -1003.13033417  energy(sigma->0) =    -1003.13033417


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




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


    POTLOK:  cpu time      0.4255: real time      0.4266
    SETDIJ:  cpu time      1.8148: real time      1.8198
    TRIAL :  cpu time      1.6747: real time      1.6792
    CORREC:  cpu time      3.0834: real time      3.0922
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.1378: real time      7.1575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9999785E-06  (-0.9768945E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1567137 magnetization       0.0357708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08601867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62967157
  PAW double counting   =     84675.05787140   -92109.18991443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39352170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13033517 eV

  energy without entropy =    -1003.13033517  energy(sigma->0) =    -1003.13033517


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




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


    POTLOK:  cpu time      0.4331: real time      0.4344
    SETDIJ:  cpu time      1.7906: real time      1.7954
    TRIAL :  cpu time      1.7420: real time      1.7472
    CORREC:  cpu time      3.1046: real time      3.1133
    CHARGE:  cpu time      0.1357: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      7.2070: real time      7.2273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9637879E-06  (-0.9297639E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1566679 magnetization       0.0357720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08618736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62964515
  PAW double counting   =     84675.07002009   -92109.20132529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39406537
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13033613 eV

  energy without entropy =    -1003.13033613  energy(sigma->0) =    -1003.13033613


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




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


    POTLOK:  cpu time      0.4239: real time      0.4251
    SETDIJ:  cpu time      1.7808: real time      1.7857
    TRIAL :  cpu time      1.6933: real time      1.6981
    CORREC:  cpu time      3.0667: real time      3.0754
    CHARGE:  cpu time      0.1639: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time      7.1295: real time      7.1499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9205833E-06  (-0.8919028E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1566238 magnetization       0.0357734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08636573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62962032
  PAW double counting   =     84675.08182973   -92109.21242462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39457341
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13033705 eV

  energy without entropy =    -1003.13033705  energy(sigma->0) =    -1003.13033705


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




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


    POTLOK:  cpu time      0.5028: real time      0.5043
    SETDIJ:  cpu time      1.8328: real time      1.8377
    TRIAL :  cpu time      1.6727: real time      1.6774
    CORREC:  cpu time      3.0596: real time      3.0684
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2063: real time      7.2271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8769130E-06  (-0.8616930E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1565815 magnetization       0.0357749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08655406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62959798
  PAW double counting   =     84675.09300816   -92109.22292726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39503941
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13033793 eV

  energy without entropy =    -1003.13033793  energy(sigma->0) =    -1003.13033793


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




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


    POTLOK:  cpu time      0.4234: real time      0.4246
    SETDIJ:  cpu time      1.7994: real time      1.8043
    TRIAL :  cpu time      1.6775: real time      1.6824
    CORREC:  cpu time      3.0595: real time      3.0680
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.0971: real time      7.1172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8369097E-06  (-0.8379769E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1565410 magnetization       0.0357764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08673778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62957693
  PAW double counting   =     84675.10370340   -92109.23298842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39546956
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13033877 eV

  energy without entropy =    -1003.13033877  energy(sigma->0) =    -1003.13033877


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




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


    POTLOK:  cpu time      0.4260: real time      0.4271
    SETDIJ:  cpu time      1.7920: real time      1.7969
    TRIAL :  cpu time      1.7585: real time      1.7635
    CORREC:  cpu time      3.0507: real time      3.0592
    CHARGE:  cpu time      0.1457: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.1737: real time      7.1942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8062052E-06  (-0.8187781E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1565019 magnetization       0.0357779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08691146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62955695
  PAW double counting   =     84675.11381663   -92109.24250806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39587030
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13033957 eV

  energy without entropy =    -1003.13033957  energy(sigma->0) =    -1003.13033957


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




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


    POTLOK:  cpu time      0.4290: real time      0.4301
    SETDIJ:  cpu time      1.7948: real time      1.7997
    TRIAL :  cpu time      1.7262: real time      1.7313
    CORREC:  cpu time      3.0534: real time      3.0621
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.1551: real time      7.1754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7868075E-06  (-0.8003046E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1564637 magnetization       0.0357793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08706838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62953698
  PAW double counting   =     84675.12363855   -92109.25177414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39625003
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13034036 eV

  energy without entropy =    -1003.13034036  energy(sigma->0) =    -1003.13034036


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




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


    POTLOK:  cpu time      0.4987: real time      0.5001
    SETDIJ:  cpu time      2.0525: real time      2.0580
    TRIAL :  cpu time      1.7414: real time      1.7464
    CORREC:  cpu time      3.0397: real time      3.0476
    CHARGE:  cpu time      0.1355: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      7.4684: real time      7.4890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7728231E-06  (-0.7836112E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1564262 magnetization       0.0357806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08721617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62951766
  PAW double counting   =     84675.13307254   -92109.26067696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39661487
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13034113 eV

  energy without entropy =    -1003.13034113  energy(sigma->0) =    -1003.13034113


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




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


    POTLOK:  cpu time      0.4243: real time      0.4254
    SETDIJ:  cpu time      1.7888: real time      1.7937
    TRIAL :  cpu time      1.6714: real time      1.6762
    CORREC:  cpu time      3.0746: real time      3.0833
    CHARGE:  cpu time      0.1359: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      7.0960: real time      7.1159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7624185E-06  (-0.7686098E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1563894 magnetization       0.0357818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08734860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62949797
  PAW double counting   =     84675.14234712   -92109.26944443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39697062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13034189 eV

  energy without entropy =    -1003.13034189  energy(sigma->0) =    -1003.13034189


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




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


    POTLOK:  cpu time      0.4260: real time      0.4272
    SETDIJ:  cpu time      1.8287: real time      1.8337
    TRIAL :  cpu time      1.8415: real time      1.8470
    CORREC:  cpu time      3.1294: real time      3.1382
    CHARGE:  cpu time      0.1437: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.3700: real time      7.3941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7545459E-06  (-0.7512470E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1563534 magnetization       0.0357828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08748179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62947966
  PAW double counting   =     84675.15127456   -92109.27787869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39731304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13034265 eV

  energy without entropy =    -1003.13034265  energy(sigma->0) =    -1003.13034265


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




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


    POTLOK:  cpu time      0.4934: real time      0.4948
    SETDIJ:  cpu time      1.7777: real time      1.7824
    TRIAL :  cpu time      1.6732: real time      1.6782
    CORREC:  cpu time      3.0335: real time      3.0420
    CHARGE:  cpu time      0.1358: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      7.1144: real time      7.1347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7420895E-06  (-0.7310945E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1563183 magnetization       0.0357838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08762223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62946245
  PAW double counting   =     84675.15997749   -92109.28610623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39763152
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13034339 eV

  energy without entropy =    -1003.13034339  energy(sigma->0) =    -1003.13034339


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




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


    POTLOK:  cpu time      0.4645: real time      0.4658
    SETDIJ:  cpu time      1.8441: real time      1.8492
    TRIAL :  cpu time      1.7882: real time      1.7934
    CORREC:  cpu time      3.0455: real time      3.0540
    CHARGE:  cpu time      0.1360: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.2792: real time      7.3002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7216877E-06  (-0.7088071E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1562846 magnetization       0.0357844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08777215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62944741
  PAW double counting   =     84675.16826433   -92109.29392992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39793045
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13034411 eV

  energy without entropy =    -1003.13034411  energy(sigma->0) =    -1003.13034411


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




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


    POTLOK:  cpu time      0.4261: real time      0.4273
    SETDIJ:  cpu time      1.8099: real time      1.8147
    TRIAL :  cpu time      1.6702: real time      1.6751
    CORREC:  cpu time      3.0416: real time      3.0502
    CHARGE:  cpu time      0.1354: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      7.0840: real time      7.1043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6912742E-06  (-0.6807320E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1562528 magnetization       0.0357850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08794480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62943505
  PAW double counting   =     84675.17616312   -92109.30138601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39818881
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13034480 eV

  energy without entropy =    -1003.13034480  energy(sigma->0) =    -1003.13034480


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




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


    POTLOK:  cpu time      0.4263: real time      0.4275
    SETDIJ:  cpu time      1.7981: real time      1.8031
    TRIAL :  cpu time      1.7052: real time      1.7100
    CORREC:  cpu time      3.1442: real time      3.1529
    CHARGE:  cpu time      0.1569: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      7.2315: real time      7.2521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6408372E-06  (-0.6613599E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1562227 magnetization       0.0357855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08812550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62942512
  PAW double counting   =     84675.18340882   -92109.30820806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39842248
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13034544 eV

  energy without entropy =    -1003.13034544  energy(sigma->0) =    -1003.13034544


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




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


    POTLOK:  cpu time      0.4595: real time      0.4606
    SETDIJ:  cpu time      1.7811: real time      1.7860
    TRIAL :  cpu time      1.6691: real time      1.6742
    CORREC:  cpu time      3.0963: real time      3.1050
    CHARGE:  cpu time      0.1354: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      7.1424: real time      7.1627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6040937E-06  (-0.6449050E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1561934 magnetization       0.0357860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08833183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62941872
  PAW double counting   =     84675.19013385   -92109.31453207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39861138
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13034605 eV

  energy without entropy =    -1003.13034605  energy(sigma->0) =    -1003.13034605


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




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


    POTLOK:  cpu time      0.4264: real time      0.4276
    SETDIJ:  cpu time      1.7794: real time      1.7841
    TRIAL :  cpu time      1.8694: real time      1.8762
    CORREC:  cpu time      3.1454: real time      3.1531
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.3579: real time      7.3791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5795882E-06  (-0.6354165E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1561639 magnetization       0.0357866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08855217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62941409
  PAW double counting   =     84675.19646262   -92109.32045547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39879236
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13034663 eV

  energy without entropy =    -1003.13034663  energy(sigma->0) =    -1003.13034663


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




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


    POTLOK:  cpu time      0.4295: real time      0.4310
    SETDIJ:  cpu time      1.7825: real time      1.7873
    TRIAL :  cpu time      1.6709: real time      1.6756
    CORREC:  cpu time      3.0329: real time      3.0414
    CHARGE:  cpu time      0.1352: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      7.0519: real time      7.0723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5820912E-06  (-0.6141430E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1561338 magnetization       0.0357872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08881278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62941284
  PAW double counting   =     84675.20268174   -92109.32626325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39894242
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13034721 eV

  energy without entropy =    -1003.13034721  energy(sigma->0) =    -1003.13034721


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




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


    POTLOK:  cpu time      0.4276: real time      0.4287
    SETDIJ:  cpu time      1.7881: real time      1.7928
    TRIAL :  cpu time      1.6735: real time      1.6783
    CORREC:  cpu time      3.1134: real time      3.1223
    CHARGE:  cpu time      0.1354: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      7.1390: real time      7.1594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5703769E-06  (-0.5931593E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1561033 magnetization       0.0357879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08910297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62941355
  PAW double counting   =     84675.20879695   -92109.33194240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39908958
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13034778 eV

  energy without entropy =    -1003.13034778  energy(sigma->0) =    -1003.13034778


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




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


    POTLOK:  cpu time      0.4271: real time      0.4282
    SETDIJ:  cpu time      1.7870: real time      1.7919
    TRIAL :  cpu time      1.7309: real time      1.7357
    CORREC:  cpu time      3.0658: real time      3.0746
    CHARGE:  cpu time      0.1386: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.1502: real time      7.1707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5596085E-06  (-0.5692795E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1560726 magnetization       0.0357886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08943400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62941758
  PAW double counting   =     84675.21479411   -92109.33749235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39921033
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13034834 eV

  energy without entropy =    -1003.13034834  energy(sigma->0) =    -1003.13034834


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




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


    POTLOK:  cpu time      0.4305: real time      0.4315
    SETDIJ:  cpu time      1.7988: real time      1.8038
    TRIAL :  cpu time      1.8445: real time      1.8500
    CORREC:  cpu time      3.1628: real time      3.1716
    CHARGE:  cpu time      0.1360: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      7.3734: real time      7.3945

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5378824E-06  (-0.5483351E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1560419 magnetization       0.0357892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.08979497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62942409
  PAW double counting   =     84675.22056269   -92109.34279823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39931911
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13034888 eV

  energy without entropy =    -1003.13034888  energy(sigma->0) =    -1003.13034888


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




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


    POTLOK:  cpu time      0.4273: real time      0.4285
    SETDIJ:  cpu time      1.7997: real time      1.8047
    TRIAL :  cpu time      1.6760: real time      1.6808
    CORREC:  cpu time      3.0534: real time      3.0619
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.0949: real time      7.1149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5187176E-06  (-0.5231062E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1560117 magnetization       0.0357899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09018743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62943357
  PAW double counting   =     84675.22610440   -92109.34787047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39940613
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13034940 eV

  energy without entropy =    -1003.13034940  energy(sigma->0) =    -1003.13034940


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




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


    POTLOK:  cpu time      0.4300: real time      0.4313
    SETDIJ:  cpu time      1.7954: real time      1.8003
    TRIAL :  cpu time      1.6843: real time      1.6886
    CORREC:  cpu time      3.0725: real time      3.0811
    CHARGE:  cpu time      0.1527: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.1358: real time      7.1555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4874164E-06  (-0.4992893E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1559823 magnetization       0.0357905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09059637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62944479
  PAW double counting   =     84675.23135153   -92109.35264786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39947863
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13034988 eV

  energy without entropy =    -1003.13034988  energy(sigma->0) =    -1003.13034988


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




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


    POTLOK:  cpu time      0.4896: real time      0.4909
    SETDIJ:  cpu time      1.7991: real time      1.8038
    TRIAL :  cpu time      1.7844: real time      1.7897
    CORREC:  cpu time      3.1017: real time      3.1104
    CHARGE:  cpu time      0.1353: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      7.3110: real time      7.3319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4549511E-06  (-0.4777806E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1559539 magnetization       0.0357911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09102127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62945846
  PAW double counting   =     84675.23625315   -92109.35708437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39953297
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035034 eV

  energy without entropy =    -1003.13035034  energy(sigma->0) =    -1003.13035034


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




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


    POTLOK:  cpu time      0.4282: real time      0.4293
    SETDIJ:  cpu time      1.8014: real time      1.8064
    TRIAL :  cpu time      1.6811: real time      1.6859
    CORREC:  cpu time      3.1539: real time      3.1629
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.2053: real time      7.2258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4245085E-06  (-0.4551539E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1559267 magnetization       0.0357916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09145137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62947294
  PAW double counting   =     84675.24084438   -92109.36122001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39957336
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035076 eV

  energy without entropy =    -1003.13035076  energy(sigma->0) =    -1003.13035076


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




--------------------------------------- Iteration      2(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4932: real time      0.4945
    SETDIJ:  cpu time      1.7971: real time      1.8019
    TRIAL :  cpu time      1.6716: real time      1.6766
    CORREC:  cpu time      3.0284: real time      3.0369
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.1282: real time      7.1486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3901951E-06  (-0.4293368E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1559017 magnetization       0.0357922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09189435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62949005
  PAW double counting   =     84675.24501082   -92109.36494511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39958922
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035115 eV

  energy without entropy =    -1003.13035115  energy(sigma->0) =    -1003.13035115


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




--------------------------------------- Iteration      2(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4292: real time      0.4304
    SETDIJ:  cpu time      1.7988: real time      1.8037
    TRIAL :  cpu time      1.6692: real time      1.6739
    CORREC:  cpu time      3.0596: real time      3.0681
    CHARGE:  cpu time      0.1410: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      7.0985: real time      7.1186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3462919E-06  (-0.4109681E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1558787 magnetization       0.0357927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09231669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62950645
  PAW double counting   =     84675.24874340   -92109.36826320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39959813
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035150 eV

  energy without entropy =    -1003.13035150  energy(sigma->0) =    -1003.13035150


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




--------------------------------------- Iteration      2(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4339: real time      0.4352
    SETDIJ:  cpu time      1.8016: real time      1.8065
    TRIAL :  cpu time      1.7234: real time      1.7283
    CORREC:  cpu time      3.0825: real time      3.0911
    CHARGE:  cpu time      0.1358: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.1781: real time      7.1987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3125315E-06  (-0.4050378E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1558565 magnetization       0.0357932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09272596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62952370
  PAW double counting   =     84675.25202168   -92109.37116311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39958479
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035181 eV

  energy without entropy =    -1003.13035181  energy(sigma->0) =    -1003.13035181


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




--------------------------------------- Iteration      2(  76)  ---------------------------------------


    POTLOK:  cpu time      0.4294: real time      0.4305
    SETDIJ:  cpu time      1.8269: real time      1.8317
    TRIAL :  cpu time      1.7715: real time      1.7767
    CORREC:  cpu time      3.1169: real time      3.1270
    CHARGE:  cpu time      0.1639: real time      0.1644
    --------------------------------------------
      LOOP:  cpu time      7.3095: real time      7.3317

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3042805E-06  (-0.4009426E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1558337 magnetization       0.0357936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09311581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62954023
  PAW double counting   =     84675.25507283   -92109.37384107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39958496
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035212 eV

  energy without entropy =    -1003.13035212  energy(sigma->0) =    -1003.13035212


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




--------------------------------------- Iteration      2(  77)  ---------------------------------------


    POTLOK:  cpu time      0.5101: real time      0.5113
    SETDIJ:  cpu time      1.8856: real time      1.8908
    TRIAL :  cpu time      1.6684: real time      1.6734
    CORREC:  cpu time      3.0603: real time      3.0689
    CHARGE:  cpu time      0.1359: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      7.2612: real time      7.2818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3099121E-06  (-0.3908969E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1558102 magnetization       0.0357940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09351620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62955760
  PAW double counting   =     84675.25813611   -92109.37652869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39957791
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035243 eV

  energy without entropy =    -1003.13035243  energy(sigma->0) =    -1003.13035243


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




--------------------------------------- Iteration      2(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4267: real time      0.4280
    SETDIJ:  cpu time      1.7870: real time      1.7917
    TRIAL :  cpu time      1.6703: real time      1.6754
    CORREC:  cpu time      3.0904: real time      3.0991
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.1117: real time      7.1320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3109162E-06  (-0.3778254E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1557865 magnetization       0.0357943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09391562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62957517
  PAW double counting   =     84675.26117761   -92109.37917917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39958738
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035274 eV

  energy without entropy =    -1003.13035274  energy(sigma->0) =    -1003.13035274


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




--------------------------------------- Iteration      2(  79)  ---------------------------------------


    POTLOK:  cpu time      0.4270: real time      0.4282
    SETDIJ:  cpu time      1.8061: real time      1.8110
    TRIAL :  cpu time      1.7467: real time      1.7517
    CORREC:  cpu time      3.1375: real time      3.1462
    CHARGE:  cpu time      0.1460: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.2641: real time      7.2849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3061286E-06  (-0.3659327E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1557630 magnetization       0.0357946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09431854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62959317
  PAW double counting   =     84675.26418377   -92109.38179347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39959464
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035304 eV

  energy without entropy =    -1003.13035304  energy(sigma->0) =    -1003.13035304


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




--------------------------------------- Iteration      2(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4298: real time      0.4310
    SETDIJ:  cpu time      1.7983: real time      1.8031
    TRIAL :  cpu time      1.7007: real time      1.7058
    CORREC:  cpu time      3.0575: real time      3.0661
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.1383: real time      7.1587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2988527E-06  (-0.3537288E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1557401 magnetization       0.0357949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09471519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62961130
  PAW double counting   =     84675.26706979   -92109.38428639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39960952
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035334 eV

  energy without entropy =    -1003.13035334  energy(sigma->0) =    -1003.13035334


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




--------------------------------------- Iteration      2(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4936: real time      0.4950
    SETDIJ:  cpu time      2.0122: real time      2.0176
    TRIAL :  cpu time      1.7106: real time      1.7157
    CORREC:  cpu time      3.0362: real time      3.0447
    CHARGE:  cpu time      0.1360: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.3895: real time      7.4105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2881425E-06  (-0.3415538E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1557178 magnetization       0.0357951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09511577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62963019
  PAW double counting   =     84675.26978914   -92109.38661802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39961583
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035363 eV

  energy without entropy =    -1003.13035363  energy(sigma->0) =    -1003.13035363


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




--------------------------------------- Iteration      2(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4290: real time      0.4302
    SETDIJ:  cpu time      1.7802: real time      1.7850
    TRIAL :  cpu time      1.6787: real time      1.6837
    CORREC:  cpu time      3.0329: real time      3.0416
    CHARGE:  cpu time      0.1360: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      7.0577: real time      7.0779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2761662E-06  (-0.3291375E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1556962 magnetization       0.0357953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09551549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62964968
  PAW double counting   =     84675.27232285   -92109.38877008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39961754
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035391 eV

  energy without entropy =    -1003.13035391  energy(sigma->0) =    -1003.13035391


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




--------------------------------------- Iteration      2(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4271: real time      0.4283
    SETDIJ:  cpu time      1.7917: real time      1.7965
    TRIAL :  cpu time      1.8470: real time      1.8524
    CORREC:  cpu time      3.1075: real time      3.1162
    CHARGE:  cpu time      0.1456: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.3199: real time      7.3408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2628512E-06  (-0.3181964E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1556752 magnetization       0.0357954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09591679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62966976
  PAW double counting   =     84675.27471623   -92109.39079007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39960996
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035417 eV

  energy without entropy =    -1003.13035417  energy(sigma->0) =    -1003.13035417


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




--------------------------------------- Iteration      2(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4971: real time      0.4984
    SETDIJ:  cpu time      1.7946: real time      1.7996
    TRIAL :  cpu time      1.6748: real time      1.6797
    CORREC:  cpu time      3.0664: real time      3.0750
    CHARGE:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.1762: real time      7.1963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2524466E-06  (-0.3075383E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1556547 magnetization       0.0357956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09631842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62969037
  PAW double counting   =     84675.27696497   -92109.39267049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39959752
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035442 eV

  energy without entropy =    -1003.13035442  energy(sigma->0) =    -1003.13035442


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




--------------------------------------- Iteration      2(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4432: real time      0.4444
    SETDIJ:  cpu time      1.7718: real time      1.7767
    TRIAL :  cpu time      1.7820: real time      1.7871
    CORREC:  cpu time      3.0891: real time      3.0978
    CHARGE:  cpu time      0.1358: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      7.2230: real time      7.2435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2412125E-06  (-0.3000804E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1556345 magnetization       0.0357957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09672096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62971153
  PAW double counting   =     84675.27908552   -92109.39442955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39957785
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035466 eV

  energy without entropy =    -1003.13035466  energy(sigma->0) =    -1003.13035466


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




--------------------------------------- Iteration      2(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4298: real time      0.4308
    SETDIJ:  cpu time      1.7814: real time      1.7863
    TRIAL :  cpu time      1.6803: real time      1.6854
    CORREC:  cpu time      3.0389: real time      3.0475
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.0675: real time      7.0878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2346787E-06  (-0.2920013E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1556146 magnetization       0.0357958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09711572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62973259
  PAW double counting   =     84675.28111722   -92109.39610356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39956208
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035490 eV

  energy without entropy =    -1003.13035490  energy(sigma->0) =    -1003.13035490


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




--------------------------------------- Iteration      2(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4265: real time      0.4277
    SETDIJ:  cpu time      1.7846: real time      1.7893
    TRIAL :  cpu time      1.7006: real time      1.7056
    CORREC:  cpu time      3.1665: real time      3.1753
    CHARGE:  cpu time      0.1605: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.2393: real time      7.2600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2265006E-06  (-0.2865999E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1555949 magnetization       0.0357959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09750432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62975368
  PAW double counting   =     84675.28306219   -92109.39769638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39954695
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035512 eV

  energy without entropy =    -1003.13035512  energy(sigma->0) =    -1003.13035512


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




--------------------------------------- Iteration      2(  88)  ---------------------------------------


    POTLOK:  cpu time      0.4540: real time      0.4553
    SETDIJ:  cpu time      1.7724: real time      1.7772
    TRIAL :  cpu time      1.6995: real time      1.7043
    CORREC:  cpu time      3.0579: real time      3.0666
    CHARGE:  cpu time      0.1358: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.1205: real time      7.1412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2231973E-06  (-0.2813359E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1555754 magnetization       0.0357961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09788821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62977489
  PAW double counting   =     84675.28491605   -92109.39919953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39953521
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035535 eV

  energy without entropy =    -1003.13035535  energy(sigma->0) =    -1003.13035535


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




--------------------------------------- Iteration      2(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4296: real time      0.4308
    SETDIJ:  cpu time      1.7838: real time      1.7885
    TRIAL :  cpu time      1.8495: real time      1.8550
    CORREC:  cpu time      3.1912: real time      3.2003
    CHARGE:  cpu time      0.1364: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.3915: real time      7.4127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2198649E-06  (-0.2777225E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1555560 magnetization       0.0357962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09826613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62979611
  PAW double counting   =     84675.28670836   -92109.40064308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39952749
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035557 eV

  energy without entropy =    -1003.13035557  energy(sigma->0) =    -1003.13035557


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




--------------------------------------- Iteration      2(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4287: real time      0.4298
    SETDIJ:  cpu time      1.7952: real time      1.8002
    TRIAL :  cpu time      1.6773: real time      1.6821
    CORREC:  cpu time      3.0244: real time      3.0331
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.0630: real time      7.0831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2196612E-06  (-0.2742706E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1555365 magnetization       0.0357964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09864244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62981764
  PAW double counting   =     84675.28841709   -92109.40200286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39952188
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035579 eV

  energy without entropy =    -1003.13035579  energy(sigma->0) =    -1003.13035579


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




--------------------------------------- Iteration      2(  91)  ---------------------------------------


    POTLOK:  cpu time      0.4295: real time      0.4305
    SETDIJ:  cpu time      1.7606: real time      1.7654
    TRIAL :  cpu time      1.6834: real time      1.6884
    CORREC:  cpu time      3.0620: real time      3.0706
    CHARGE:  cpu time      0.1358: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      7.0723: real time      7.0922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2192392E-06  (-0.2717165E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1555171 magnetization       0.0357966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09901421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62983928
  PAW double counting   =     84675.29006346   -92109.40330038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39952081
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035601 eV

  energy without entropy =    -1003.13035601  energy(sigma->0) =    -1003.13035601


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




--------------------------------------- Iteration      2(  92)  ---------------------------------------


    POTLOK:  cpu time      0.4325: real time      0.4338
    SETDIJ:  cpu time      1.7791: real time      1.7838
    TRIAL :  cpu time      1.7096: real time      1.7146
    CORREC:  cpu time      3.0490: real time      3.0576
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.1273: real time      7.1477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2199959E-06  (-0.2689333E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1554978 magnetization       0.0357969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09938199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62986100
  PAW double counting   =     84675.29165360   -92109.40454210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39952341
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035623 eV

  energy without entropy =    -1003.13035623  energy(sigma->0) =    -1003.13035623


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




--------------------------------------- Iteration      2(  93)  ---------------------------------------


    POTLOK:  cpu time      0.4352: real time      0.4364
    SETDIJ:  cpu time      1.7742: real time      1.7789
    TRIAL :  cpu time      1.7640: real time      1.7692
    CORREC:  cpu time      3.3116: real time      3.3209
    CHARGE:  cpu time      0.1356: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      7.4213: real time      7.4426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2197194E-06  (-0.2660522E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1554784 magnetization       0.0357972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.09974293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62988254
  PAW double counting   =     84675.29321143   -92109.40575266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39953148
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035645 eV

  energy without entropy =    -1003.13035645  energy(sigma->0) =    -1003.13035645


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




--------------------------------------- Iteration      2(  94)  ---------------------------------------


    POTLOK:  cpu time      0.4290: real time      0.4302
    SETDIJ:  cpu time      1.7995: real time      1.8045
    TRIAL :  cpu time      1.7345: real time      1.7395
    CORREC:  cpu time      3.0472: real time      3.0557
    CHARGE:  cpu time      0.1356: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      7.1469: real time      7.1670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2190791E-06  (-0.2634127E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1554591 magnetization       0.0357975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10009881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62990398
  PAW double counting   =     84675.29471984   -92109.40691560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39954272
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035666 eV

  energy without entropy =    -1003.13035666  energy(sigma->0) =    -1003.13035666


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




--------------------------------------- Iteration      2(  95)  ---------------------------------------


    POTLOK:  cpu time      0.4302: real time      0.4312
    SETDIJ:  cpu time      1.7811: real time      1.7860
    TRIAL :  cpu time      1.6861: real time      1.6910
    CORREC:  cpu time      3.0682: real time      3.0791
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.1066: real time      7.1290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2189772E-06  (-0.2611294E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1554398 magnetization       0.0357979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10045010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62992529
  PAW double counting   =     84675.29621088   -92109.40806216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39955746
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035688 eV

  energy without entropy =    -1003.13035688  energy(sigma->0) =    -1003.13035688


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




--------------------------------------- Iteration      2(  96)  ---------------------------------------


    POTLOK:  cpu time      0.4867: real time      0.4878
    SETDIJ:  cpu time      1.8060: real time      1.8108
    TRIAL :  cpu time      1.7160: real time      1.7211
    CORREC:  cpu time      3.1663: real time      3.1750
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.3123: real time      7.3325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2197630E-06  (-0.2587240E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1554205 magnetization       0.0357983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10080305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62994683
  PAW double counting   =     84675.29765602   -92109.40916385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39956971
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035710 eV

  energy without entropy =    -1003.13035710  energy(sigma->0) =    -1003.13035710


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




--------------------------------------- Iteration      2(  97)  ---------------------------------------


    POTLOK:  cpu time      0.4297: real time      0.4309
    SETDIJ:  cpu time      1.7759: real time      1.7808
    TRIAL :  cpu time      1.7001: real time      1.7049
    CORREC:  cpu time      3.2803: real time      3.2895
    CHARGE:  cpu time      0.1469: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.3337: real time      7.3547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2203160E-06  (-0.2570847E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1554012 magnetization       0.0357988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10115632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62996848
  PAW double counting   =     84675.29907525   -92109.41023929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39958212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035732 eV

  energy without entropy =    -1003.13035732  energy(sigma->0) =    -1003.13035732


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




--------------------------------------- Iteration      2(  98)  ---------------------------------------


    POTLOK:  cpu time      0.4604: real time      0.4616
    SETDIJ:  cpu time      1.8167: real time      1.8217
    TRIAL :  cpu time      1.6790: real time      1.6838
    CORREC:  cpu time      3.0405: real time      3.0490
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.1342: real time      7.1546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2221786E-06  (-0.2540632E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1553820 magnetization       0.0357993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10151498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62999048
  PAW double counting   =     84675.30045917   -92109.41128030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39958858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035755 eV

  energy without entropy =    -1003.13035755  energy(sigma->0) =    -1003.13035755


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




--------------------------------------- Iteration      2(  99)  ---------------------------------------


    POTLOK:  cpu time      0.4289: real time      0.4301
    SETDIJ:  cpu time      1.7812: real time      1.7861
    TRIAL :  cpu time      1.6782: real time      1.6831
    CORREC:  cpu time      3.0526: real time      3.0611
    CHARGE:  cpu time      0.1377: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.0798: real time      7.0999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2215238E-06  (-0.2514082E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1553629 magnetization       0.0357998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10187365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63001246
  PAW double counting   =     84675.30184768   -92109.41232632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39959460
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035777 eV

  energy without entropy =    -1003.13035777  energy(sigma->0) =    -1003.13035777


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




--------------------------------------- Iteration      2( 100)  ---------------------------------------


    POTLOK:  cpu time      0.4558: real time      0.4569
    SETDIJ:  cpu time      1.7894: real time      1.7943
    TRIAL :  cpu time      1.7552: real time      1.7604
    CORREC:  cpu time      3.1032: real time      3.1118
    CHARGE:  cpu time      0.1360: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.2404: real time      7.2608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2217857E-06  (-0.2472864E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1553440 magnetization       0.0358003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10224790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63003519
  PAW double counting   =     84675.30320960   -92109.41334974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39958180
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035799 eV

  energy without entropy =    -1003.13035799  energy(sigma->0) =    -1003.13035799


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




--------------------------------------- Iteration      2( 101)  ---------------------------------------


    POTLOK:  cpu time      0.4293: real time      0.4306
    SETDIJ:  cpu time      1.7990: real time      1.8037
    TRIAL :  cpu time      1.6880: real time      1.6930
    CORREC:  cpu time      3.0856: real time      3.0943
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.1495: real time      7.1697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2192828E-06  (-0.2445767E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1553253 magnetization       0.0358008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10262537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63005802
  PAW double counting   =     84675.30457281   -92109.41437454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39956579
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035821 eV

  energy without entropy =    -1003.13035821  energy(sigma->0) =    -1003.13035821


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




--------------------------------------- Iteration      2( 102)  ---------------------------------------


    POTLOK:  cpu time      0.5017: real time      0.5032
    SETDIJ:  cpu time      1.7948: real time      1.7995
    TRIAL :  cpu time      1.6745: real time      1.6793
    CORREC:  cpu time      3.0451: real time      3.0536
    CHARGE:  cpu time      0.1359: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.1526: real time      7.1731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2192683E-06  (-0.2390032E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1553070 magnetization       0.0358013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10302336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63008180
  PAW double counting   =     84675.30590098   -92109.41536972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39952480
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035843 eV

  energy without entropy =    -1003.13035843  energy(sigma->0) =    -1003.13035843


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




--------------------------------------- Iteration      2( 103)  ---------------------------------------


    POTLOK:  cpu time      0.4304: real time      0.4316
    SETDIJ:  cpu time      1.7795: real time      1.7842
    TRIAL :  cpu time      1.6755: real time      1.6803
    CORREC:  cpu time      3.0794: real time      3.0883
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.1028: real time      7.1232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2123852E-06  (-0.2367514E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1552891 magnetization       0.0358017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10341918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63010541
  PAW double counting   =     84675.30721136   -92109.41634987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39948302
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035864 eV

  energy without entropy =    -1003.13035864  energy(sigma->0) =    -1003.13035864


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




--------------------------------------- Iteration      2( 104)  ---------------------------------------


    POTLOK:  cpu time      0.4298: real time      0.4310
    SETDIJ:  cpu time      1.8078: real time      1.8128
    TRIAL :  cpu time      1.7789: real time      1.7840
    CORREC:  cpu time      3.0901: real time      3.0987
    CHARGE:  cpu time      0.1452: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.2528: real time      7.2734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2112065E-06  (-0.2336208E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1552714 magnetization       0.0358021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10383378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63012979
  PAW double counting   =     84675.30849691   -92109.41731414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39941430
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035885 eV

  energy without entropy =    -1003.13035885  energy(sigma->0) =    -1003.13035885


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




--------------------------------------- Iteration      2( 105)  ---------------------------------------


    POTLOK:  cpu time      0.4610: real time      0.4622
    SETDIJ:  cpu time      1.7948: real time      1.7997
    TRIAL :  cpu time      1.7418: real time      1.7470
    CORREC:  cpu time      3.1142: real time      3.1229
    CHARGE:  cpu time      0.1591: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.2716: real time      7.2924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2078450E-06  (-0.2333450E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1552537 magnetization       0.0358025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10424348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63015388
  PAW double counting   =     84675.30978516   -92109.41828130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39934998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035906 eV

  energy without entropy =    -1003.13035906  energy(sigma->0) =    -1003.13035906


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




--------------------------------------- Iteration      2( 106)  ---------------------------------------


    POTLOK:  cpu time      0.4995: real time      0.5010
    SETDIJ:  cpu time      1.8292: real time      1.8341
    TRIAL :  cpu time      1.7141: real time      1.7190
    CORREC:  cpu time      3.0544: real time      3.0629
    CHARGE:  cpu time      0.1364: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.2343: real time      7.2549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2117013E-06  (-0.2301124E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1552360 magnetization       0.0358029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10467492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63017896
  PAW double counting   =     84675.31106095   -92109.41923953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39926140
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035927 eV

  energy without entropy =    -1003.13035927  energy(sigma->0) =    -1003.13035927


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




--------------------------------------- Iteration      2( 107)  ---------------------------------------


    POTLOK:  cpu time      0.4320: real time      0.4334
    SETDIJ:  cpu time      1.7730: real time      1.7778
    TRIAL :  cpu time      1.6769: real time      1.6817
    CORREC:  cpu time      3.0570: real time      3.0655
    CHARGE:  cpu time      0.1356: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      7.0754: real time      7.0959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2106390E-06  (-0.2276742E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1552182 magnetization       0.0358032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10510070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63020368
  PAW double counting   =     84675.31239019   -92109.42024639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39918292
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035948 eV

  energy without entropy =    -1003.13035948  energy(sigma->0) =    -1003.13035948


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




--------------------------------------- Iteration      2( 108)  ---------------------------------------


    POTLOK:  cpu time      0.4308: real time      0.4320
    SETDIJ:  cpu time      1.7748: real time      1.7795
    TRIAL :  cpu time      1.7705: real time      1.7757
    CORREC:  cpu time      3.1270: real time      3.1357
    CHARGE:  cpu time      0.1439: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.2477: real time      7.2683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2118177E-06  (-0.2221823E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1552006 magnetization       0.0358035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10554564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63022926
  PAW double counting   =     84675.31371818   -92109.42125559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39908256
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035969 eV

  energy without entropy =    -1003.13035969  energy(sigma->0) =    -1003.13035969


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




--------------------------------------- Iteration      2( 109)  ---------------------------------------


    POTLOK:  cpu time      0.5007: real time      0.5021
    SETDIJ:  cpu time      1.8007: real time      1.8056
    TRIAL :  cpu time      1.6782: real time      1.6830
    CORREC:  cpu time      3.0776: real time      3.0864
    CHARGE:  cpu time      0.1463: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.2044: real time      7.2251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2058805E-06  (-0.2211414E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1551831 magnetization       0.0358038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10598251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63025434
  PAW double counting   =     84675.31508172   -92109.42229761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39899249
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13035990 eV

  energy without entropy =    -1003.13035990  energy(sigma->0) =    -1003.13035990


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




--------------------------------------- Iteration      2( 110)  ---------------------------------------


    POTLOK:  cpu time      0.4539: real time      0.4552
    SETDIJ:  cpu time      1.8039: real time      1.8086
    TRIAL :  cpu time      1.7971: real time      1.8024
    CORREC:  cpu time      3.0465: real time      3.0553
    CHARGE:  cpu time      0.1355: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      7.2377: real time      7.2586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2076267E-06  (-0.2173128E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1551658 magnetization       0.0358041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10643840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63028022
  PAW double counting   =     84675.31645104   -92109.42335046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39887916
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036011 eV

  energy without entropy =    -1003.13036011  energy(sigma->0) =    -1003.13036011


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




--------------------------------------- Iteration      2( 111)  ---------------------------------------


    POTLOK:  cpu time      0.4328: real time      0.4341
    SETDIJ:  cpu time      1.7967: real time      1.8017
    TRIAL :  cpu time      1.7214: real time      1.7264
    CORREC:  cpu time      3.0981: real time      3.1068
    CHARGE:  cpu time      0.1356: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      7.1855: real time      7.2063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2031302E-06  (-0.2160578E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1551486 magnetization       0.0358044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10688405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63030546
  PAW double counting   =     84675.31785141   -92109.42443187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39877791
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036031 eV

  energy without entropy =    -1003.13036031  energy(sigma->0) =    -1003.13036031


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




--------------------------------------- Iteration      2( 112)  ---------------------------------------


    POTLOK:  cpu time      0.4306: real time      0.4318
    SETDIJ:  cpu time      1.8190: real time      1.8238
    TRIAL :  cpu time      1.7207: real time      1.7258
    CORREC:  cpu time      3.1511: real time      3.1600
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.2816: real time      7.3023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2042070E-06  (-0.2127370E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1551315 magnetization       0.0358047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10734371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63033130
  PAW double counting   =     84675.31925254   -92109.42551837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39865893
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036051 eV

  energy without entropy =    -1003.13036051  energy(sigma->0) =    -1003.13036051


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




--------------------------------------- Iteration      2( 113)  ---------------------------------------


    POTLOK:  cpu time      0.4419: real time      0.4431
    SETDIJ:  cpu time      1.7651: real time      1.7700
    TRIAL :  cpu time      1.6814: real time      1.6862
    CORREC:  cpu time      3.0501: real time      3.0586
    CHARGE:  cpu time      0.1355: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      7.0748: real time      7.0951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2009765E-06  (-0.2138298E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1551143 magnetization       0.0358049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10779570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63035663
  PAW double counting   =     84675.32068042   -92109.42662757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39855115
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036072 eV

  energy without entropy =    -1003.13036072  energy(sigma->0) =    -1003.13036072


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




--------------------------------------- Iteration      2( 114)  ---------------------------------------


    POTLOK:  cpu time      0.4297: real time      0.4307
    SETDIJ:  cpu time      1.8128: real time      1.8178
    TRIAL :  cpu time      1.8072: real time      1.8126
    CORREC:  cpu time      3.1345: real time      3.1433
    CHARGE:  cpu time      0.1492: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.3340: real time      7.3551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2060842E-06  (-0.2132484E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1550970 magnetization       0.0358051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10826548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63038272
  PAW double counting   =     84675.32211346   -92109.42774355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39842473
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036092 eV

  energy without entropy =    -1003.13036092  energy(sigma->0) =    -1003.13036092


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




--------------------------------------- Iteration      2( 115)  ---------------------------------------


    POTLOK:  cpu time      0.4307: real time      0.4319
    SETDIJ:  cpu time      1.7998: real time      1.8047
    TRIAL :  cpu time      1.6746: real time      1.6795
    CORREC:  cpu time      3.0449: real time      3.0534
    CHARGE:  cpu time      0.1358: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      7.0868: real time      7.1068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2073502E-06  (-0.2169256E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1550794 magnetization       0.0358054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10872858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63040837
  PAW double counting   =     84675.32357182   -92109.42887824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39831116
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036113 eV

  energy without entropy =    -1003.13036113  energy(sigma->0) =    -1003.13036113


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




--------------------------------------- Iteration      2( 116)  ---------------------------------------


    POTLOK:  cpu time      0.4301: real time      0.4314
    SETDIJ:  cpu time      1.7930: real time      1.7980
    TRIAL :  cpu time      1.6863: real time      1.6911
    CORREC:  cpu time      3.0851: real time      3.0936
    CHARGE:  cpu time      0.1353: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      7.1311: real time      7.1513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2171146E-06  (-0.2184853E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1550615 magnetization       0.0358057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10921590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63043512
  PAW double counting   =     84675.32504385   -92109.43002590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39817518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036135 eV

  energy without entropy =    -1003.13036135  energy(sigma->0) =    -1003.13036135


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




--------------------------------------- Iteration      2( 117)  ---------------------------------------


    POTLOK:  cpu time      0.4370: real time      0.4382
    SETDIJ:  cpu time      1.7760: real time      1.7807
    TRIAL :  cpu time      1.7677: real time      1.7730
    CORREC:  cpu time      3.0624: real time      3.0710
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.1811: real time      7.2016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2226152E-06  (-0.2231341E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1550433 magnetization       0.0358061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.10970185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63046181
  PAW double counting   =     84675.32654069   -92109.43118748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39805140
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036157 eV

  energy without entropy =    -1003.13036157  energy(sigma->0) =    -1003.13036157


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




--------------------------------------- Iteration      2( 118)  ---------------------------------------


    POTLOK:  cpu time      0.4343: real time      0.4355
    SETDIJ:  cpu time      1.7781: real time      1.7829
    TRIAL :  cpu time      1.7753: real time      1.7804
    CORREC:  cpu time      3.2126: real time      3.2216
    CHARGE:  cpu time      0.1360: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      7.3370: real time      7.3579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2343295E-06  (-0.2245542E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1550248 magnetization       0.0358064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.11021860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63048997
  PAW double counting   =     84675.32806247   -92109.43237150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39790080
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036180 eV

  energy without entropy =    -1003.13036180  energy(sigma->0) =    -1003.13036180


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




--------------------------------------- Iteration      2( 119)  ---------------------------------------


    POTLOK:  cpu time      0.4303: real time      0.4316
    SETDIJ:  cpu time      1.7905: real time      1.7952
    TRIAL :  cpu time      1.6824: real time      1.6875
    CORREC:  cpu time      3.0703: real time      3.0789
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.1108: real time      7.1310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2394954E-06  (-0.2309434E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1550059 magnetization       0.0358069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.11073380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63051810
  PAW double counting   =     84675.32960594   -92109.43356540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39776354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036204 eV

  energy without entropy =    -1003.13036204  energy(sigma->0) =    -1003.13036204


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




--------------------------------------- Iteration      2( 120)  ---------------------------------------


    POTLOK:  cpu time      0.4300: real time      0.4313
    SETDIJ:  cpu time      1.8226: real time      1.8274
    TRIAL :  cpu time      1.6889: real time      1.6935
    CORREC:  cpu time      3.0913: real time      3.0998
    CHARGE:  cpu time      0.1537: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.1873: real time      7.2071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2542656E-06  (-0.2344687E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1549867 magnetization       0.0358073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.11128355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63054793
  PAW double counting   =     84675.33117519   -92109.43478344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39759509
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036230 eV

  energy without entropy =    -1003.13036230  energy(sigma->0) =    -1003.13036230


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




--------------------------------------- Iteration      2( 121)  ---------------------------------------


    POTLOK:  cpu time      0.4889: real time      0.4905
    SETDIJ:  cpu time      1.8146: real time      1.8194
    TRIAL :  cpu time      1.7284: real time      1.7332
    CORREC:  cpu time      3.1503: real time      3.1594
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.3268: real time      7.3477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2631859E-06  (-0.2444157E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1549667 magnetization       0.0358079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.11183311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63057787
  PAW double counting   =     84675.33276507   -92109.43600661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39744244
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036256 eV

  energy without entropy =    -1003.13036256  energy(sigma->0) =    -1003.13036256


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




--------------------------------------- Iteration      2( 122)  ---------------------------------------


    POTLOK:  cpu time      0.4310: real time      0.4322
    SETDIJ:  cpu time      1.7806: real time      1.7856
    TRIAL :  cpu time      1.7371: real time      1.7420
    CORREC:  cpu time      3.5370: real time      3.5468
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.6389: real time      7.6606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2849119E-06  (-0.2522139E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1549460 magnetization       0.0358085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.11242957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63061029
  PAW double counting   =     84675.33439713   -92109.43726695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39725041
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036284 eV

  energy without entropy =    -1003.13036284  energy(sigma->0) =    -1003.13036284


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




--------------------------------------- Iteration      2( 123)  ---------------------------------------


    POTLOK:  cpu time      0.4336: real time      0.4350
    SETDIJ:  cpu time      1.8023: real time      1.8071
    TRIAL :  cpu time      1.6801: real time      1.6849
    CORREC:  cpu time      3.0330: real time      3.0415
    CHARGE:  cpu time      0.1552: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.1051: real time      7.1256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3022869E-06  (-0.2687015E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1549241 magnetization       0.0358093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.11303003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63064328
  PAW double counting   =     84675.33603988   -92109.43851136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39708158
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036315 eV

  energy without entropy =    -1003.13036315  energy(sigma->0) =    -1003.13036315


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




--------------------------------------- Iteration      2( 124)  ---------------------------------------


    POTLOK:  cpu time      0.4329: real time      0.4341
    SETDIJ:  cpu time      1.8107: real time      1.8155
    TRIAL :  cpu time      1.6770: real time      1.6820
    CORREC:  cpu time      3.0500: real time      3.0585
    CHARGE:  cpu time      0.1439: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.1155: real time      7.1357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3372406E-06  (-0.2882693E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1549004 magnetization       0.0358100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.11370520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63068042
  PAW double counting   =     84675.33773011   -92109.43979369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39685178
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036348 eV

  energy without entropy =    -1003.13036348  energy(sigma->0) =    -1003.13036348


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




--------------------------------------- Iteration      2( 125)  ---------------------------------------


    POTLOK:  cpu time      0.4880: real time      0.4893
    SETDIJ:  cpu time      1.7826: real time      1.7875
    TRIAL :  cpu time      1.7114: real time      1.7163
    CORREC:  cpu time      3.1227: real time      3.1315
    CHARGE:  cpu time      0.1364: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.2423: real time      7.2629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3786990E-06  (-0.3347802E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1548733 magnetization       0.0358111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.11440227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63071958
  PAW double counting   =     84675.33938805   -92109.44098577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39666011
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036386 eV

  energy without entropy =    -1003.13036386  energy(sigma->0) =    -1003.13036386


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




--------------------------------------- Iteration      2( 126)  ---------------------------------------


    POTLOK:  cpu time      0.4329: real time      0.4339
    SETDIJ:  cpu time      1.7766: real time      1.7815
    TRIAL :  cpu time      1.7237: real time      1.7288
    CORREC:  cpu time      3.1976: real time      3.2065
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.2836: real time      7.3042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4742324E-06  (-0.4009124E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1548401 magnetization       0.0358119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.11531139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63077050
  PAW double counting   =     84675.34122746   -92109.44232435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39630322
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036434 eV

  energy without entropy =    -1003.13036434  energy(sigma->0) =    -1003.13036434


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




--------------------------------------- Iteration      2( 127)  ---------------------------------------


    POTLOK:  cpu time      0.4687: real time      0.4701
    SETDIJ:  cpu time      1.8094: real time      1.8143
    TRIAL :  cpu time      1.6750: real time      1.6798
    CORREC:  cpu time      3.0524: real time      3.0609
    CHARGE:  cpu time      0.1441: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.1504: real time      7.1707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5992770E-06  (-0.4053632E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1548125 magnetization       0.0358137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.11625234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63082637
  PAW double counting   =     84675.34311323   -92109.44350850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39612036
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036494 eV

  energy without entropy =    -1003.13036494  energy(sigma->0) =    -1003.13036494


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




--------------------------------------- Iteration      2( 128)  ---------------------------------------


    POTLOK:  cpu time      0.4333: real time      0.4348
    SETDIJ:  cpu time      1.7831: real time      1.7878
    TRIAL :  cpu time      1.6769: real time      1.6817
    CORREC:  cpu time      3.0429: real time      3.0516
    CHARGE:  cpu time      0.1445: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.0818: real time      7.1021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4961039E-06  (-0.2229403E-05)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1546479 magnetization       0.0358187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.11756716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63089871
  PAW double counting   =     84675.34500917   -92109.44498398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39529883
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036543 eV

  energy without entropy =    -1003.13036543  energy(sigma->0) =    -1003.13036543


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




--------------------------------------- Iteration      2( 129)  ---------------------------------------


    POTLOK:  cpu time      0.4384: real time      0.4396
    SETDIJ:  cpu time      1.7830: real time      1.7878
    TRIAL :  cpu time      1.7443: real time      1.7494
    CORREC:  cpu time      3.1059: real time      3.1145
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2101: real time      7.2308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2941015E-05  (-0.5607974E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1546407 magnetization       0.0358187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.12311384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63123167
  PAW double counting   =     84675.35346213   -92109.45007405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39345095
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036837 eV

  energy without entropy =    -1003.13036837  energy(sigma->0) =    -1003.13036837


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




--------------------------------------- Iteration      2( 130)  ---------------------------------------


    POTLOK:  cpu time      0.4324: real time      0.4336
    SETDIJ:  cpu time      1.8003: real time      1.8052
    TRIAL :  cpu time      1.7010: real time      1.7059
    CORREC:  cpu time      3.0865: real time      3.0951
    CHARGE:  cpu time      0.1609: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time      7.1822: real time      7.2025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5383044E-06  (-0.3236247E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1546150 magnetization       0.0358188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.12348593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63125502
  PAW double counting   =     84675.35355214   -92109.44997837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39328842
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036891 eV

  energy without entropy =    -1003.13036891  energy(sigma->0) =    -1003.13036891


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




--------------------------------------- Iteration      2( 131)  ---------------------------------------


    POTLOK:  cpu time      0.5043: real time      0.5055
    SETDIJ:  cpu time      1.8498: real time      1.8549
    TRIAL :  cpu time      1.7194: real time      1.7245
    CORREC:  cpu time      3.0332: real time      3.0418
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2454: real time      7.2662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4113826E-06  (-0.2902351E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1545978 magnetization       0.0358194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.12488288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63134388
  PAW double counting   =     84675.35375846   -92109.44955523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39261021
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036932 eV

  energy without entropy =    -1003.13036932  energy(sigma->0) =    -1003.13036932


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




--------------------------------------- Iteration      2( 132)  ---------------------------------------


    POTLOK:  cpu time      0.4307: real time      0.4320
    SETDIJ:  cpu time      1.7626: real time      1.7673
    TRIAL :  cpu time      1.6763: real time      1.6813
    CORREC:  cpu time      3.0986: real time      3.1072
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.1059: real time      7.1259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3135792E-06  (-0.6300631E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1545449 magnetization       0.0358208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.12583473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63140617
  PAW double counting   =     84675.35373407   -92109.44913477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39211703
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13036964 eV

  energy without entropy =    -1003.13036964  energy(sigma->0) =    -1003.13036964


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




--------------------------------------- Iteration      2( 133)  ---------------------------------------


    POTLOK:  cpu time      0.4298: real time      0.4311
    SETDIJ:  cpu time      1.8271: real time      1.8322
    TRIAL :  cpu time      1.7326: real time      1.7375
    CORREC:  cpu time      3.0589: real time      3.0674
    CHARGE:  cpu time      0.1421: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.1915: real time      7.2120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8702336E-06  (-0.3313507E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1545252 magnetization       0.0358203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.12884367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63159780
  PAW double counting   =     84675.35381216   -92109.44803800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39047545
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037051 eV

  energy without entropy =    -1003.13037051  energy(sigma->0) =    -1003.13037051


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




--------------------------------------- Iteration      2( 134)  ---------------------------------------


    POTLOK:  cpu time      0.5016: real time      0.5029
    SETDIJ:  cpu time      1.7773: real time      1.7821
    TRIAL :  cpu time      1.6840: real time      1.6888
    CORREC:  cpu time      3.0679: real time      3.0765
    CHARGE:  cpu time      0.1615: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      7.1932: real time      7.2134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3757887E-06  (-0.2926809E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1545023 magnetization       0.0358213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.12962490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63165099
  PAW double counting   =     84675.35370405   -92109.44740311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39027456
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037088 eV

  energy without entropy =    -1003.13037088  energy(sigma->0) =    -1003.13037088


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




--------------------------------------- Iteration      2( 135)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4600
    SETDIJ:  cpu time      1.7825: real time      1.7874
    TRIAL :  cpu time      1.7690: real time      1.7740
    CORREC:  cpu time      3.0288: real time      3.0374
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.1758: real time      7.1964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3921741E-06  (-0.2531200E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1544809 magnetization       0.0358203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.13107596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63174016
  PAW double counting   =     84675.35375833   -92109.44703851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38933196
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037127 eV

  energy without entropy =    -1003.13037127  energy(sigma->0) =    -1003.13037127


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




--------------------------------------- Iteration      2( 136)  ---------------------------------------


    POTLOK:  cpu time      0.4325: real time      0.4335
    SETDIJ:  cpu time      1.7962: real time      1.8011
    TRIAL :  cpu time      1.6758: real time      1.6808
    CORREC:  cpu time      3.0536: real time      3.0622
    CHARGE:  cpu time      0.1363: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.0953: real time      7.1156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2885936E-06  (-0.2827526E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1544673 magnetization       0.0358219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.13144694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63177862
  PAW double counting   =     84675.35301788   -92109.44560955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38968823
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037156 eV

  energy without entropy =    -1003.13037156  energy(sigma->0) =    -1003.13037156


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




--------------------------------------- Iteration      2( 137)  ---------------------------------------


    POTLOK:  cpu time      0.4309: real time      0.4321
    SETDIJ:  cpu time      1.7798: real time      1.7846
    TRIAL :  cpu time      1.8490: real time      1.8545
    CORREC:  cpu time      3.1846: real time      3.1935
    CHARGE:  cpu time      0.1377: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.3832: real time      7.4042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3130990E-06  (-0.7572108E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1543902 magnetization       0.0358229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.13338171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63187843
  PAW double counting   =     84675.35384132   -92109.44656964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38771693
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037188 eV

  energy without entropy =    -1003.13037188  energy(sigma->0) =    -1003.13037188


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




--------------------------------------- Iteration      2( 138)  ---------------------------------------


    POTLOK:  cpu time      0.4391: real time      0.4403
    SETDIJ:  cpu time      1.7758: real time      1.7805
    TRIAL :  cpu time      1.6629: real time      1.6676
    CORREC:  cpu time      3.0380: real time      3.0465
    CHARGE:  cpu time      0.1613: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time      7.0780: real time      7.9274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1124761E-05  (-0.2329328E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1543832 magnetization       0.0358210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.13503659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63203149
  PAW double counting   =     84675.35116274   -92109.44158852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38851879
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037300 eV

  energy without entropy =    -1003.13037300  energy(sigma->0) =    -1003.13037300


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




--------------------------------------- Iteration      2( 139)  ---------------------------------------


    POTLOK:  cpu time      0.4739: real time      0.4754
    SETDIJ:  cpu time      1.7840: real time      1.7948
    TRIAL :  cpu time      1.7903: real time      1.7967
    CORREC:  cpu time      3.0359: real time      3.0444
    CHARGE:  cpu time      0.1361: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.2210: real time      7.2491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2362503E-06  (-0.3667971E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1543312 magnetization       0.0358241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.13715498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63213382
  PAW double counting   =     84675.35239408   -92109.44325528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38606754
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037324 eV

  energy without entropy =    -1003.13037324  energy(sigma->0) =    -1003.13037324


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




--------------------------------------- Iteration      2( 140)  ---------------------------------------


    POTLOK:  cpu time      0.4313: real time      0.4325
    SETDIJ:  cpu time      1.7879: real time      1.7928
    TRIAL :  cpu time      1.6757: real time      1.6806
    CORREC:  cpu time      3.0321: real time      3.0406
    CHARGE:  cpu time      0.1359: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      7.0636: real time      7.0838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5206530E-06  (-0.1709745E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1543403 magnetization       0.0358219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.13513355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63209805
  PAW double counting   =     84675.34770847   -92109.43598239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39064099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037376 eV

  energy without entropy =    -1003.13037376  energy(sigma->0) =    -1003.13037376


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




--------------------------------------- Iteration      2( 141)  ---------------------------------------


    POTLOK:  cpu time      0.4316: real time      0.4328
    SETDIJ:  cpu time      1.7770: real time      1.7819
    TRIAL :  cpu time      1.7380: real time      1.7429
    CORREC:  cpu time      3.1314: real time      3.1403
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2162: real time      7.2368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1394073E-06  (-0.3522586E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1542814 magnetization       0.0358239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.13951827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63228497
  PAW double counting   =     84675.35161918   -92109.44169593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38464052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037390 eV

  energy without entropy =    -1003.13037390  energy(sigma->0) =    -1003.13037390


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




--------------------------------------- Iteration      2( 142)  ---------------------------------------


    POTLOK:  cpu time      0.4531: real time      0.4542
    SETDIJ:  cpu time      1.7786: real time      1.7835
    TRIAL :  cpu time      1.6887: real time      1.6937
    CORREC:  cpu time      3.0546: real time      3.0632
    CHARGE:  cpu time      0.1357: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      7.1116: real time      7.1318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5014590E-06  (-0.1700687E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1542915 magnetization       0.0358228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.13614012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63219519
  PAW double counting   =     84675.34514580   -92109.43199415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.39115777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037440 eV

  energy without entropy =    -1003.13037440  energy(sigma->0) =    -1003.13037440


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




--------------------------------------- Iteration      2( 143)  ---------------------------------------


    POTLOK:  cpu time      0.4328: real time      0.4340
    SETDIJ:  cpu time      1.7799: real time      1.7846
    TRIAL :  cpu time      1.8470: real time      1.8531
    CORREC:  cpu time      3.1282: real time      3.1369
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.3253: real time      7.3465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1329608E-06  (-0.3040550E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1542520 magnetization       0.0358240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.14058574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63238498
  PAW double counting   =     84675.34912428   -92109.43783535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38503937
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037453 eV

  energy without entropy =    -1003.13037453  energy(sigma->0) =    -1003.13037453


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




--------------------------------------- Iteration      2( 144)  ---------------------------------------


    POTLOK:  cpu time      0.4321: real time      0.4335
    SETDIJ:  cpu time      1.8016: real time      1.8064
    TRIAL :  cpu time      1.6784: real time      1.6832
    CORREC:  cpu time      3.0284: real time      3.0369
    CHARGE:  cpu time      0.1357: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      7.0771: real time      7.0975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4054018E-06  (-0.2170880E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1542455 magnetization       0.0358238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.13975361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63238728
  PAW double counting   =     84675.34564926   -92109.43273523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38749929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037494 eV

  energy without entropy =    -1003.13037494  energy(sigma->0) =    -1003.13037494


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




--------------------------------------- Iteration      2( 145)  ---------------------------------------


    POTLOK:  cpu time      0.4320: real time      0.4332
    SETDIJ:  cpu time      1.8220: real time      1.8270
    TRIAL :  cpu time      1.7091: real time      1.7140
    CORREC:  cpu time      3.1076: real time      3.1164
    CHARGE:  cpu time      0.1470: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.2188: real time      7.2393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2120360E-06  (-0.5191868E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1541960 magnetization       0.0358248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.14203678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63249863
  PAW double counting   =     84675.34683352   -92109.43447139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38477579
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037515 eV

  energy without entropy =    -1003.13037515  energy(sigma->0) =    -1003.13037515


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




--------------------------------------- Iteration      2( 146)  ---------------------------------------


    POTLOK:  cpu time      0.4604: real time      0.4617
    SETDIJ:  cpu time      1.7856: real time      1.7905
    TRIAL :  cpu time      1.7083: real time      1.7131
    CORREC:  cpu time      2.9732: real time      4.9158
    CHARGE:  cpu time      0.1363: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.0647: real time      9.0192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7264753E-06  (-0.3791793E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1541494 magnetization       0.0358267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.14512764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63268996
  PAW double counting   =     84675.34530182   -92109.43234596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38247072
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037588 eV

  energy without entropy =    -1003.13037588  energy(sigma->0) =    -1003.13037588


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




--------------------------------------- Iteration      2( 147)  ---------------------------------------


    POTLOK:  cpu time      0.4436: real time      0.4447
    SETDIJ:  cpu time      1.8015: real time      1.8064
    TRIAL :  cpu time      1.7925: real time      1.7977
    CORREC:  cpu time      3.0790: real time      3.0876
    CHARGE:  cpu time      0.1365: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.2539: real time      7.2744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3904861E-06  (-0.6276720E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1540765 magnetization       0.0358292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.14184769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63259014
  PAW double counting   =     84675.33895865   -92109.42327924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38837478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037627 eV

  energy without entropy =    -1003.13037627  energy(sigma->0) =    -1003.13037627


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




--------------------------------------- Iteration      2( 148)  ---------------------------------------


    POTLOK:  cpu time      0.4340: real time      0.4353
    SETDIJ:  cpu time      1.7891: real time      1.7939
    TRIAL :  cpu time      1.6790: real time      1.6840
    CORREC:  cpu time      3.0673: real time      3.0760
    CHARGE:  cpu time      0.1360: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      7.1061: real time      7.1265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8657662E-06  (-0.2699805E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1540799 magnetization       0.0358285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.14362748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63275165
  PAW double counting   =     84675.33348890   -92109.41582189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38874496
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037713 eV

  energy without entropy =    -1003.13037713  energy(sigma->0) =    -1003.13037713


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




--------------------------------------- Iteration      2( 149)  ---------------------------------------


    POTLOK:  cpu time      0.4325: real time      0.4338
    SETDIJ:  cpu time      1.7800: real time      1.7847
    TRIAL :  cpu time      1.6892: real time      1.6943
    CORREC:  cpu time      3.1159: real time      3.1246
    CHARGE:  cpu time      0.1406: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      7.1591: real time      7.1795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2447341E-06  (-0.2109259E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1540654 magnetization       0.0358285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.14716841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63291197
  PAW double counting   =     84675.33590261   -92109.41947975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38412045
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037738 eV

  energy without entropy =    -1003.13037738  energy(sigma->0) =    -1003.13037738


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




--------------------------------------- Iteration      2( 150)  ---------------------------------------


    POTLOK:  cpu time      0.4526: real time      0.4541
    SETDIJ:  cpu time      1.7881: real time      1.7929
    TRIAL :  cpu time      1.7084: real time      1.7133
    CORREC:  cpu time      3.0700: real time      3.0786
    CHARGE:  cpu time      0.1572: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.1772: real time      7.1978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2081943E-06  (-0.3059281E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1540214 magnetization       0.0358305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.14962609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63304390
  PAW double counting   =     84675.33574277   -92109.41955441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38156041
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037759 eV

  energy without entropy =    -1003.13037759  energy(sigma->0) =    -1003.13037759


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




--------------------------------------- Iteration      2( 151)  ---------------------------------------


    POTLOK:  cpu time      0.4325: real time      0.4337
    SETDIJ:  cpu time      1.7923: real time      1.7972
    TRIAL :  cpu time      1.8108: real time      1.8160
    CORREC:  cpu time      3.2379: real time      3.2472
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.4110: real time      7.4324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3692112E-06  (-0.1495415E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1540171 magnetization       0.0358305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.14714982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63298303
  PAW double counting   =     84675.32955609   -92109.41094338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38640053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037795 eV

  energy without entropy =    -1003.13037795  energy(sigma->0) =    -1003.13037795


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




--------------------------------------- Iteration      2( 152)  ---------------------------------------


    POTLOK:  cpu time      0.4306: real time      0.4317
    SETDIJ:  cpu time      1.7763: real time      1.7812
    TRIAL :  cpu time      1.6861: real time      1.6911
    CORREC:  cpu time      3.0614: real time      3.0700
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.0914: real time      7.1117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1343869E-06  (-0.1572070E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1540012 magnetization       0.0358310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.14942007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63309357
  PAW double counting   =     84675.33015797   -92109.41209452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38369170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037809 eV

  energy without entropy =    -1003.13037809  energy(sigma->0) =    -1003.13037809


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




--------------------------------------- Iteration      2( 153)  ---------------------------------------


    POTLOK:  cpu time      0.4312: real time      0.4325
    SETDIJ:  cpu time      1.7878: real time      1.7925
    TRIAL :  cpu time      1.6884: real time      1.6934
    CORREC:  cpu time      3.0601: real time      3.0687
    CHARGE:  cpu time      0.1674: real time      0.1677
    --------------------------------------------
      LOOP:  cpu time      7.1358: real time      7.1560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1667067E-06  (-0.1402619E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1539876 magnetization       0.0358315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.15004532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63314185
  PAW double counting   =     84675.32867293   -92109.41022148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38350290
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037826 eV

  energy without entropy =    -1003.13037826  energy(sigma->0) =    -1003.13037826


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




--------------------------------------- Iteration      2( 154)  ---------------------------------------


    POTLOK:  cpu time      0.4353: real time      0.4365
    SETDIJ:  cpu time      1.7777: real time      1.7825
    TRIAL :  cpu time      1.7208: real time      1.7256
    CORREC:  cpu time      3.1665: real time      3.1753
    CHARGE:  cpu time      0.1366: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.2377: real time      7.2584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1329754E-06  (-0.1431268E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1539740 magnetization       0.0358321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.15058943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63318469
  PAW double counting   =     84675.32715071   -92109.40837052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38333051
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037839 eV

  energy without entropy =    -1003.13037839  energy(sigma->0) =    -1003.13037839


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




--------------------------------------- Iteration      2( 155)  ---------------------------------------


    POTLOK:  cpu time      0.4390: real time      0.4402
    SETDIJ:  cpu time      1.8211: real time      1.8260
    TRIAL :  cpu time      1.8333: real time      1.8385
    CORREC:  cpu time      3.2247: real time      3.2338
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.4707: real time      7.4920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1381122E-06  (-0.1352529E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1539615 magnetization       0.0358325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.15114111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63322659
  PAW double counting   =     84675.32576126   -92109.40665633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38314559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037853 eV

  energy without entropy =    -1003.13037853  energy(sigma->0) =    -1003.13037853


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




--------------------------------------- Iteration      2( 156)  ---------------------------------------


    POTLOK:  cpu time      0.4332: real time      0.4345
    SETDIJ:  cpu time      1.7723: real time      1.7770
    TRIAL :  cpu time      1.6808: real time      1.6858
    CORREC:  cpu time      3.0970: real time      3.1056
    CHARGE:  cpu time      0.1359: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      7.1198: real time      7.1401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1226581E-06  (-0.1269153E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1539504 magnetization       0.0358330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.15164240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63326562
  PAW double counting   =     84675.32433363   -92109.40492955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38298260
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037865 eV

  energy without entropy =    -1003.13037865  energy(sigma->0) =    -1003.13037865


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




--------------------------------------- Iteration      2( 157)  ---------------------------------------


    POTLOK:  cpu time      0.4341: real time      0.4354
    SETDIJ:  cpu time      1.8177: real time      1.8225
    TRIAL :  cpu time      1.6758: real time      1.6808
    CORREC:  cpu time      3.0657: real time      3.0743
    CHARGE:  cpu time      0.1625: real time      0.1629
    --------------------------------------------
      LOOP:  cpu time      7.1567: real time      7.1771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1059962E-06  (-0.1139087E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1539412 magnetization       0.0358332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.15212114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63330140
  PAW double counting   =     84675.32307881   -92109.40341553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38279895
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037876 eV

  energy without entropy =    -1003.13037876  energy(sigma->0) =    -1003.13037876


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




--------------------------------------- Iteration      2( 158)  ---------------------------------------


    POTLOK:  cpu time      0.4971: real time      0.4987
    SETDIJ:  cpu time      1.7910: real time      1.7957
    TRIAL :  cpu time      1.7260: real time      1.7309
    CORREC:  cpu time      3.1431: real time      3.1522
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.2943: real time      7.3155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7875497E-07  (-0.1133809E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1539324 magnetization       0.0358336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.15250148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63333046
  PAW double counting   =     84675.32199968   -92109.40211461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38266954
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037883 eV

  energy without entropy =    -1003.13037883  energy(sigma->0) =    -1003.13037883


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




--------------------------------------- Iteration      2( 159)  ---------------------------------------


    POTLOK:  cpu time      0.4363: real time      0.4375
    SETDIJ:  cpu time      1.7687: real time      1.7736
    TRIAL :  cpu time      1.7198: real time      1.7247
    CORREC:  cpu time      3.1085: real time      3.1172
    CHARGE:  cpu time      0.1624: real time      0.1629
    --------------------------------------------
      LOOP:  cpu time      7.1968: real time      7.2170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7539347E-07  (-0.1140968E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1539230 magnetization       0.0358338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.15289215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63335947
  PAW double counting   =     84675.32095559   -92109.40086371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38251477
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037891 eV

  energy without entropy =    -1003.13037891  energy(sigma->0) =    -1003.13037891


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




--------------------------------------- Iteration      2( 160)  ---------------------------------------


    POTLOK:  cpu time      0.4715: real time      0.4726
    SETDIJ:  cpu time      1.7776: real time      1.7824
    TRIAL :  cpu time      1.6773: real time      1.6819
    CORREC:  cpu time      3.0374: real time      3.0459
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.1018: real time      7.1215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7697963E-07  (-0.1159217E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1539130 magnetization       0.0358341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.15328148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63338879
  PAW double counting   =     84675.31986377   -92109.39954531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38238141
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037899 eV

  energy without entropy =    -1003.13037899  energy(sigma->0) =    -1003.13037899


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




--------------------------------------- Iteration      2( 161)  ---------------------------------------


    POTLOK:  cpu time      0.4309: real time      0.4319
    SETDIJ:  cpu time      1.7956: real time      1.8005
    TRIAL :  cpu time      1.6793: real time      1.6842
    CORREC:  cpu time      3.0593: real time      3.0680
    CHARGE:  cpu time      0.1445: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      7.1104: real time      7.1306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8310599E-07  (-0.1154967E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1539026 magnetization       0.0358343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.15371753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63342093
  PAW double counting   =     84675.31870364   -92109.39814803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38221474
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037907 eV

  energy without entropy =    -1003.13037907  energy(sigma->0) =    -1003.13037907


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




--------------------------------------- Iteration      2( 162)  ---------------------------------------


    POTLOK:  cpu time      0.4394: real time      0.4406
    SETDIJ:  cpu time      1.7665: real time      1.7712
    TRIAL :  cpu time      1.7357: real time      1.7409
    CORREC:  cpu time      3.0751: real time      3.0836
    CHARGE:  cpu time      0.1363: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.1540: real time      7.1742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8579809E-07  (-0.1163386E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1538920 magnetization       0.0358346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.15415966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63345364
  PAW double counting   =     84675.31752390   -92109.39671420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38205950
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037916 eV

  energy without entropy =    -1003.13037916  energy(sigma->0) =    -1003.13037916


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




--------------------------------------- Iteration      2( 163)  ---------------------------------------


    POTLOK:  cpu time      0.4316: real time      0.4328
    SETDIJ:  cpu time      1.7760: real time      1.7808
    TRIAL :  cpu time      1.6951: real time      1.6999
    CORREC:  cpu time      3.0790: real time      3.0877
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.1274: real time      7.1476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8963980E-07  (-0.1168070E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1538812 magnetization       0.0358348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.15463816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63348827
  PAW double counting   =     84675.31633102   -92109.39525851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38187853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037924 eV

  energy without entropy =    -1003.13037924  energy(sigma->0) =    -1003.13037924


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




--------------------------------------- Iteration      2( 164)  ---------------------------------------


    POTLOK:  cpu time      0.5061: real time      0.5077
    SETDIJ:  cpu time      1.8256: real time      1.8305
    TRIAL :  cpu time      1.7227: real time      1.7279
    CORREC:  cpu time      3.0553: real time      3.0639
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.2469: real time      7.2678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9208452E-07  (-0.1263513E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1538693 magnetization       0.0358350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.15513501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63352389
  PAW double counting   =     84675.31517447   -92109.39383407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38168528
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037934 eV

  energy without entropy =    -1003.13037934  energy(sigma->0) =    -1003.13037934


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




--------------------------------------- Iteration      2( 165)  ---------------------------------------


    POTLOK:  cpu time      0.4336: real time      0.4348
    SETDIJ:  cpu time      1.7852: real time      1.7901
    TRIAL :  cpu time      1.6786: real time      1.6836
    CORREC:  cpu time      3.0510: real time      3.0596
    CHARGE:  cpu time      0.1356: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      7.0848: real time      7.1054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1119915E-06  (-0.1299256E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1538576 magnetization       0.0358352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.15567120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63356221
  PAW double counting   =     84675.31390020   -92109.39224919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38149814
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037945 eV

  energy without entropy =    -1003.13037945  energy(sigma->0) =    -1003.13037945


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




--------------------------------------- Iteration      2( 166)  ---------------------------------------


    POTLOK:  cpu time      0.4320: real time      0.4330
    SETDIJ:  cpu time      1.7952: real time      1.8002
    TRIAL :  cpu time      1.7277: real time      1.7326
    CORREC:  cpu time      3.0870: real time      3.0959
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.1952: real time      7.2154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1194130E-06  (-0.1616530E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1538418 magnetization       0.0358354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.15631641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63360579
  PAW double counting   =     84675.31274479   -92109.39081876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38117164
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037957 eV

  energy without entropy =    -1003.13037957  energy(sigma->0) =    -1003.13037957


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




--------------------------------------- Iteration      2( 167)  ---------------------------------------


    POTLOK:  cpu time      0.4986: real time      0.4999
    SETDIJ:  cpu time      1.7902: real time      1.7949
    TRIAL :  cpu time      1.6980: real time      1.7031
    CORREC:  cpu time      3.0533: real time      3.0618
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.1838: real time      7.2044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1765293E-06  (-0.1399691E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1538347 magnetization       0.0358355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.15681349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63364659
  PAW double counting   =     84675.31089458   -92109.38846239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38122169
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037975 eV

  energy without entropy =    -1003.13037975  energy(sigma->0) =    -1003.13037975


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




--------------------------------------- Iteration      2( 168)  ---------------------------------------


    POTLOK:  cpu time      0.4485: real time      0.4498
    SETDIJ:  cpu time      2.0154: real time      2.0209
    TRIAL :  cpu time      1.7032: real time      1.7081
    CORREC:  cpu time      3.0514: real time      3.0602
    CHARGE:  cpu time      0.1389: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.3580: real time      7.3794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1236913E-06  (-0.6205349E-06)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1537621 magnetization       0.0358369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.15798767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63370981
  PAW double counting   =     84675.31058106   -92109.38819698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38006274
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13037987 eV

  energy without entropy =    -1003.13037987  energy(sigma->0) =    -1003.13037987


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




--------------------------------------- Iteration      2( 169)  ---------------------------------------


    POTLOK:  cpu time      0.4334: real time      0.4346
    SETDIJ:  cpu time      1.8012: real time      1.8062
    TRIAL :  cpu time      1.6801: real time      1.6848
    CORREC:  cpu time      3.0588: real time      3.0674
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.1112: real time      7.1311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9260548E-06  (-0.8252197E-07)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1537694 magnetization       0.0358364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.15903236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63384623
  PAW double counting   =     84675.30144925   -92109.37635199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38186858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13038079 eV

  energy without entropy =    -1003.13038079  energy(sigma->0) =    -1003.13038079


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




--------------------------------------- Iteration      2( 170)  ---------------------------------------


    POTLOK:  cpu time      0.4334: real time      0.4346
    SETDIJ:  cpu time      1.7818: real time      1.7867
    TRIAL :  cpu time      1.7422: real time      1.7473
    CORREC:  cpu time      3.2263: real time      3.2354
    EDDIAG:  cpu time      0.4516: real time      0.4527
    CHARGE:  cpu time      0.1467: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.7829: real time      7.8052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1843728E-07  (-0.5755774E-07)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1537581 magnetization       0.0358369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.45522579
  Ewald energy   TEWEN  =     -5696.88049073
  -Hartree energ DENC   =    -63978.16153327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63395234
  PAW double counting   =     84675.30338206   -92109.37928130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.37847730
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13038081 eV

  energy without entropy =    -1003.13038081  energy(sigma->0) =    -1003.13038081


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


  average scaling for gradient   0.7539


 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 -86.2001       2 -54.8463       3 -51.9057       4 -55.1966       5 -55.1128
       6 -50.7799       7 -50.6439       8 -52.1118       9 -50.3238      10-103.8498
      11-105.2279      12-104.0543      13-105.2312      14-105.4173      15-103.9722
      16-105.3794      17-106.2971      18-105.7121      19-105.4231      20-105.4883
      21-105.3610      22-104.2991      23-105.4805      24 -85.3652      25 -85.4519
      26 -86.3201      27 -85.2831      28 -85.4305      29 -85.7030      30 -85.2467
      31 -84.2868      32 -87.2684      33 -85.5487      34 -84.4998      35 -85.3698
      36 -85.5474      37 -86.3389      38-126.1128      39-122.9804      40-125.6208
      41-126.5684      42-127.8277      43-125.4901      44-125.4714      45-125.0474
      46-122.4151      47-123.4258      48-127.1587      49-125.4369      50-125.6447
      51-125.5501      52-125.3361      53-124.9323      54-125.2541      55-123.0645
      56-123.3619      57-122.6367      58-125.4062      59-126.5087      60-127.2428
      61-125.3827      62-125.5191      63-125.3760      64-124.6294      65-125.3241
      66-125.0691      67-125.3148      68-125.4649      69-122.5930      70-125.5155
      71-127.6552      72-122.5540      73-126.2876      74-123.8390      75-123.1510
      76-125.0566      77-127.6225      78-126.8613      79-126.6998      80-122.8609
      81-127.0364      82-124.3665      83-122.6136      84-125.9952      85-123.6906
      86-125.4341      87-125.8555      88-125.3575      89-125.5380      90-124.3763
      91-125.5085      92-123.7542      93-123.1319      94-126.7683      95-127.1384
      96-125.4751      97-125.4324      98-124.3662      99-124.9168     100-126.1061
     101-125.0386     102-126.9196     103-126.8589     104-127.1260     105-122.3723
     106-123.9024     107-125.6449     108-124.8377     109-123.2895
 
 
 
 E-fermi :   1.4073     XC(G=0):  -6.7444     alpha+bet : -6.1833

 Fermi energy:         1.4072834732

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1492      1.00000
      2    -141.0721      1.00000
      3    -140.8009      1.00000
      4    -138.0444      1.00000
      5    -137.8304      1.00000
      6    -136.7138      1.00000
      7    -136.5689      1.00000
      8    -136.2522      1.00000
      9    -113.5656      1.00000
     10    -107.1197      1.00000
     11    -106.5366      1.00000
     12    -106.3132      1.00000
     13    -106.3046      1.00000
     14    -106.2459      1.00000
     15    -106.2415      1.00000
     16    -106.2007      1.00000
     17    -106.1818      1.00000
     18    -106.0531      1.00000
     19    -106.0492      1.00000
     20    -105.1211      1.00000
     21    -104.8800      1.00000
     22    -104.7962      1.00000
     23    -104.6722      1.00000
     24     -95.3943      1.00000
     25     -95.3643      1.00000
     26     -95.3449      1.00000
     27     -95.3146      1.00000
     28     -95.2987      1.00000
     29     -95.2672      1.00000
     30     -95.0487      1.00000
     31     -95.0132      1.00000
     32     -94.9962      1.00000
     33     -92.3380      1.00000
     34     -92.2282      1.00000
     35     -92.2155      1.00000
     36     -92.1248      1.00000
     37     -92.0122      1.00000
     38     -91.9938      1.00000
     39     -90.9371      1.00000
     40     -90.9300      1.00000
     41     -90.9173      1.00000
     42     -90.8146      1.00000
     43     -90.7838      1.00000
     44     -90.7534      1.00000
     45     -90.4779      1.00000
     46     -90.4687      1.00000
     47     -90.4572      1.00000
     48     -69.5220      1.00000
     49     -69.4663      1.00000
     50     -69.4353      1.00000
     51     -66.8891      1.00000
     52     -66.8433      1.00000
     53     -66.8140      1.00000
     54     -66.2890      1.00000
     55     -66.2755      1.00000
     56     -66.2302      1.00000
     57     -66.0867      1.00000
     58     -66.0603      1.00000
     59     -66.0446      1.00000
     60     -66.0416      1.00000
     61     -66.0099      1.00000
     62     -65.9937      1.00000
     63     -65.9921      1.00000
     64     -65.9906      1.00000
     65     -65.9853      1.00000
     66     -65.9826      1.00000
     67     -65.9748      1.00000
     68     -65.9482      1.00000
     69     -65.9329      1.00000
     70     -65.9315      1.00000
     71     -65.9307      1.00000
     72     -65.9295      1.00000
     73     -65.8827      1.00000
     74     -65.8507      1.00000
     75     -65.8175      1.00000
     76     -65.8081      1.00000
     77     -65.7919      1.00000
     78     -65.7821      1.00000
     79     -65.7564      1.00000
     80     -65.7221      1.00000
     81     -64.8994      1.00000
     82     -64.8605      1.00000
     83     -64.7873      1.00000
     84     -64.6590      1.00000
     85     -64.6168      1.00000
     86     -64.5712      1.00000
     87     -64.5460      1.00000
     88     -64.5219      1.00000
     89     -64.4774      1.00000
     90     -64.4427      1.00000
     91     -64.4071      1.00000
     92     -64.3515      1.00000
     93     -26.5933      1.00000
     94     -25.9397      1.00000
     95     -25.7921      1.00000
     96     -25.3090      1.00000
     97     -25.0857      1.00000
     98     -25.0198      1.00000
     99     -25.0016      1.00000
    100     -24.8624      1.00000
    101     -24.7603      1.00000
    102     -24.7060      1.00000
    103     -24.5415      1.00000
    104     -24.5141      1.00000
    105     -24.3905      1.00000
    106     -24.2154      1.00000
    107     -23.8736      1.00000
    108     -23.8551      1.00000
    109     -23.7795      1.00000
    110     -23.6914      1.00000
    111     -23.4013      1.00000
    112     -23.2132      1.00000
    113     -23.1596      1.00000
    114     -23.1070      1.00000
    115     -23.0573      1.00000
    116     -23.0507      1.00000
    117     -23.0220      1.00000
    118     -22.9901      1.00000
    119     -22.8576      1.00000
    120     -22.7836      1.00000
    121     -22.7315      1.00000
    122     -22.6391      1.00000
    123     -22.5063      1.00000
    124     -22.4035      1.00000
    125     -22.2841      1.00000
    126     -22.2535      1.00000
    127     -22.2189      1.00000
    128     -22.1697      1.00000
    129     -22.1173      1.00000
    130     -22.1024      1.00000
    131     -22.0785      1.00000
    132     -22.0575      1.00000
    133     -22.0201      1.00000
    134     -22.0040      1.00000
    135     -21.9877      1.00000
    136     -21.9776      1.00000
    137     -21.9275      1.00000
    138     -21.7886      1.00000
    139     -21.7708      1.00000
    140     -21.7272      1.00000
    141     -21.5554      1.00000
    142     -21.4778      1.00000
    143     -21.3920      1.00000
    144     -21.2348      1.00000
    145     -21.1589      1.00000
    146     -21.0225      1.00000
    147     -20.8634      1.00000
    148     -20.7730      1.00000
    149     -20.3987      1.00000
    150     -20.3615      1.00000
    151     -20.0016      1.00000
    152     -19.9956      1.00000
    153     -19.9607      1.00000
    154     -19.8479      1.00000
    155     -19.5906      1.00000
    156     -19.3028      1.00000
    157     -19.2992      1.00000
    158     -19.1382      1.00000
    159     -19.0125      1.00000
    160     -18.9334      1.00000
    161     -18.8761      1.00000
    162     -18.8418      1.00000
    163     -18.6375      1.00000
    164     -18.4784      1.00000
    165     -15.0931      1.00000
    166     -14.4000      1.00000
    167     -14.0253      1.00000
    168     -13.8461      1.00000
    169     -13.3253      1.00000
    170     -12.8899      1.00000
    171     -12.8403      1.00000
    172     -12.6228      1.00000
    173     -12.4875      1.00000
    174     -12.3078      1.00000
    175     -12.0817      1.00000
    176     -11.9426      1.00000
    177     -11.6154      1.00000
    178     -11.5116      1.00000
    179     -11.3796      1.00000
    180     -11.3281      1.00000
    181     -11.0399      1.00000
    182     -10.9046      1.00000
    183     -10.8299      1.00000
    184     -10.6774      1.00000
    185     -10.6066      1.00000
    186     -10.5049      1.00000
    187     -10.3379      1.00000
    188     -10.2480      1.00000
    189     -10.1936      1.00000
    190     -10.0962      1.00000
    191      -9.9847      1.00000
    192      -9.8631      1.00000
    193      -9.8372      1.00000
    194      -9.6686      1.00000
    195      -9.5758      1.00000
    196      -9.4985      1.00000
    197      -9.3981      1.00000
    198      -9.3606      1.00000
    199      -9.2964      1.00000
    200      -9.1669      1.00000
    201      -9.0652      1.00000
    202      -8.9982      1.00000
    203      -8.9961      1.00000
    204      -8.9497      1.00000
    205      -8.8776      1.00000
    206      -8.8586      1.00000
    207      -8.8312      1.00000
    208      -8.7892      1.00000
    209      -8.7116      1.00000
    210      -8.6705      1.00000
    211      -8.6510      1.00000
    212      -8.5274      1.00000
    213      -8.4872      1.00000
    214      -8.4532      1.00000
    215      -8.3326      1.00000
    216      -8.2794      1.00000
    217      -8.2581      1.00000
    218      -8.1400      1.00000
    219      -8.0427      1.00000
    220      -8.0191      1.00000
    221      -7.9482      1.00000
    222      -7.8189      1.00000
    223      -7.7742      1.00000
    224      -7.7039      1.00000
    225      -7.6919      1.00000
    226      -7.6470      1.00000
    227      -7.6046      1.00000
    228      -7.5466      1.00000
    229      -7.4838      1.00000
    230      -7.4452      1.00000
    231      -7.4147      1.00000
    232      -7.3936      1.00000
    233      -7.3547      1.00000
    234      -7.2835      1.00000
    235      -7.0945      1.00000
    236      -7.0291      1.00000
    237      -6.9699      1.00000
    238      -6.9233      1.00000
    239      -6.8629      1.00000
    240      -6.7700      1.00000
    241      -6.7238      1.00000
    242      -6.6669      1.00000
    243      -6.6052      1.00000
    244      -6.5862      1.00000
    245      -6.5226      1.00000
    246      -6.5113      1.00000
    247      -6.4513      1.00000
    248      -6.4254      1.00000
    249      -6.3813      1.00000
    250      -6.3540      1.00000
    251      -6.3117      1.00000
    252      -6.2870      1.00000
    253      -6.2560      1.00000
    254      -6.2255      1.00000
    255      -6.2099      1.00000
    256      -6.1680      1.00000
    257      -6.1396      1.00000
    258      -6.1186      1.00000
    259      -6.0694      1.00000
    260      -6.0350      1.00000
    261      -6.0146      1.00000
    262      -5.9895      1.00000
    263      -5.9600      1.00000
    264      -5.9301      1.00000
    265      -5.9139      1.00000
    266      -5.8791      1.00000
    267      -5.8668      1.00000
    268      -5.8261      1.00000
    269      -5.8115      1.00000
    270      -5.8038      1.00000
    271      -5.7791      1.00000
    272      -5.7366      1.00000
    273      -5.6938      1.00000
    274      -5.6441      1.00000
    275      -5.6295      1.00000
    276      -5.6058      1.00000
    277      -5.6008      1.00000
    278      -5.5952      1.00000
    279      -5.5679      1.00000
    280      -5.5344      1.00000
    281      -5.5196      1.00000
    282      -5.4930      1.00000
    283      -5.4521      1.00000
    284      -5.4347      1.00000
    285      -5.4115      1.00000
    286      -5.3799      1.00000
    287      -5.3475      1.00000
    288      -5.3352      1.00000
    289      -5.3137      1.00000
    290      -5.2977      1.00000
    291      -5.2447      1.00000
    292      -5.2311      1.00000
    293      -5.2174      1.00000
    294      -5.1728      1.00000
    295      -5.1319      1.00000
    296      -5.1046      1.00000
    297      -5.0619      1.00000
    298      -5.0422      1.00000
    299      -5.0178      1.00000
    300      -4.9861      1.00000
    301      -4.9139      1.00000
    302      -4.8927      1.00000
    303      -4.8416      1.00000
    304      -4.8188      1.00000
    305      -4.7613      1.00000
    306      -4.7418      1.00000
    307      -4.7017      1.00000
    308      -4.6663      1.00000
    309      -4.6205      1.00000
    310      -4.5923      1.00000
    311      -4.5580      1.00000
    312      -4.5249      1.00000
    313      -4.4690      1.00000
    314      -4.4628      1.00000
    315      -4.3834      1.00000
    316      -4.3676      1.00000
    317      -4.3254      1.00000
    318      -4.3107      1.00000
    319      -4.2707      1.00000
    320      -4.2548      1.00000
    321      -4.2282      1.00000
    322      -4.2246      1.00000
    323      -4.1290      1.00000
    324      -4.0677      1.00000
    325      -4.0595      1.00000
    326      -4.0341      1.00000
    327      -4.0176      1.00000
    328      -3.9543      1.00000
    329      -3.9208      1.00000
    330      -3.9122      1.00000
    331      -3.8972      1.00000
    332      -3.8760      1.00000
    333      -3.8484      1.00000
    334      -3.8061      1.00000
    335      -3.7563      1.00000
    336      -3.7464      1.00000
    337      -3.7228      1.00000
    338      -3.7164      1.00000
    339      -3.7057      1.00000
    340      -3.6628      1.00000
    341      -3.6493      1.00000
    342      -3.5880      1.00000
    343      -3.5469      1.00000
    344      -3.5322      1.00000
    345      -3.4527      1.00000
    346      -3.3629      1.00000
    347      -3.3307      1.00000
    348      -3.3063      1.00000
    349      -3.2713      1.00000
    350      -3.2458      1.00000
    351      -3.2140      1.00000
    352      -3.1694      1.00000
    353      -3.1638      1.00000
    354      -3.0850      1.00000
    355      -3.0570      1.00000
    356      -3.0073      1.00000
    357      -2.9432      1.00000
    358      -2.9295      1.00000
    359      -2.8920      1.00000
    360      -2.8486      1.00000
    361      -2.8292      1.00000
    362      -2.7954      1.00000
    363      -2.7619      1.00000
    364      -2.7025      1.00000
    365      -2.6309      1.00000
    366      -2.5415      1.00000
    367      -2.5052      1.00000
    368      -2.4312      1.00000
    369      -2.3654      1.00000
    370      -2.2936      1.00000
    371      -2.1859      1.00000
    372      -1.9045      1.00000
    373      -1.8266      1.00000
    374      -1.8158      1.00000
    375      -1.7194      1.00000
    376      -1.6665      1.00000
    377      -1.5310      1.00000
    378      -1.4847      1.00000
    379      -1.3592      1.00000
    380      -1.1124      1.00000
    381      -0.1314      1.00000
    382      -0.1151      1.00000
    383      -0.0968      1.00000
    384      -0.0818      1.00000
    385      -0.0417      1.00000
    386       0.8870      1.00000
    387       3.1451      0.00000
    388       4.0632      0.00000
    389       4.1414      0.00000
    390       4.4154      0.00000
    391       4.4493      0.00000
    392       4.5002      0.00000
    393       4.7581      0.00000
    394       4.8140      0.00000
    395       4.9314      0.00000
    396       5.0867      0.00000
    397       5.1238      0.00000
    398       5.2406      0.00000
    399       5.2511      0.00000
    400       5.3975      0.00000
    401       5.4508      0.00000
    402       5.4724      0.00000
    403       5.5671      0.00000
    404       5.6251      0.00000
    405       5.6869      0.00000
    406       5.7186      0.00000
    407       5.7531      0.00000
    408       5.7761      0.00000
    409       5.9176      0.00000
    410       5.9613      0.00000
    411       6.0103      0.00000
    412       6.0282      0.00000
    413       6.0411      0.00000
    414       6.0965      0.00000
    415       6.1452      0.00000
    416       6.1949      0.00000
    417       6.2359      0.00000
    418       6.2996      0.00000
    419       6.3597      0.00000
    420       6.3953      0.00000
    421       6.4224      0.00000
    422       6.5139      0.00000
    423       6.5330      0.00000
    424       6.5380      0.00000
    425       6.6449      0.00000
    426       6.7141      0.00000
    427       6.7494      0.00000
    428       6.7673      0.00000
    429       6.8084      0.00000
    430       6.8679      0.00000
    431       6.9127      0.00000
    432       6.9338      0.00000
    433       6.9509      0.00000
    434       7.0288      0.00000
    435       7.0428      0.00000
    436       7.0641      0.00000
    437       7.0992      0.00000
    438       7.1423      0.00000
    439       7.1830      0.00000
    440       7.2157      0.00000
    441       7.2384      0.00000
    442       7.2833      0.00000
    443       7.3152      0.00000
    444       7.3570      0.00000
    445       7.4004      0.00000
    446       7.4393      0.00000
    447       7.4457      0.00000
    448       7.4669      0.00000
    449       7.4917      0.00000
    450       7.5389      0.00000
    451       7.5774      0.00000
    452       7.5823      0.00000
    453       7.6273      0.00000
    454       7.6390      0.00000
    455       7.6635      0.00000
    456       7.7017      0.00000
    457       7.7405      0.00000
    458       7.7578      0.00000
    459       7.7762      0.00000
    460       7.7894      0.00000
    461       7.8151      0.00000
    462       7.8457      0.00000
    463       7.8824      0.00000
    464       7.9197      0.00000
    465       7.9545      0.00000
    466       7.9821      0.00000
    467       7.9968      0.00000
    468       8.0233      0.00000
    469       8.0821      0.00000
    470       8.1100      0.00000
    471       8.1154      0.00000
    472       8.1319      0.00000
    473       8.1688      0.00000
    474       8.1997      0.00000
    475       8.2178      0.00000
    476       8.2409      0.00000
    477       8.2752      0.00000
    478       8.3280      0.00000
    479       8.3541      0.00000
    480       8.3630      0.00000
    481       8.3896      0.00000
    482       8.4320      0.00000
    483       8.4793      0.00000
    484       8.5171      0.00000
    485       8.5396      0.00000
    486       8.5722      0.00000
    487       8.5882      0.00000
    488       8.6063      0.00000
    489       8.6257      0.00000
    490       8.6698      0.00000
    491       8.7089      0.00000
    492       8.7426      0.00000
    493       8.7789      0.00000
    494       8.8366      0.00000
    495       8.8692      0.00000
    496       8.8980      0.00000
    497       8.9273      0.00000
    498       8.9819      0.00000
    499       8.9931      0.00000
    500       9.0504      0.00000
    501       9.0741      0.00000
    502       9.1095      0.00000
    503       9.1193      0.00000
    504       9.1740      0.00000
    505       9.2493      0.00000
    506       9.2608      0.00000
    507       9.2902      0.00000
    508       9.3140      0.00000
    509       9.3464      0.00000
    510       9.4242      0.00000
    511       9.4481      0.00000
    512       9.4708      0.00000
    513       9.4993      0.00000
    514       9.5195      0.00000
    515       9.5767      0.00000
    516       9.5962      0.00000
    517       9.6561      0.00000
    518       9.6747      0.00000
    519       9.7128      0.00000
    520       9.7334      0.00000
 Fermi energy:         1.4072834732

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1492      1.00000
      2    -141.0715      1.00000
      3    -140.8004      1.00000
      4    -138.0445      1.00000
      5    -137.8307      1.00000
      6    -136.7138      1.00000
      7    -136.5690      1.00000
      8    -136.2523      1.00000
      9    -113.4677      1.00000
     10    -107.1196      1.00000
     11    -106.5366      1.00000
     12    -106.3132      1.00000
     13    -106.3046      1.00000
     14    -106.2459      1.00000
     15    -106.2415      1.00000
     16    -106.2007      1.00000
     17    -106.1818      1.00000
     18    -106.0530      1.00000
     19    -106.0492      1.00000
     20    -105.1211      1.00000
     21    -104.8800      1.00000
     22    -104.7962      1.00000
     23    -104.6722      1.00000
     24     -95.3943      1.00000
     25     -95.3643      1.00000
     26     -95.3448      1.00000
     27     -95.3132      1.00000
     28     -95.2982      1.00000
     29     -95.2667      1.00000
     30     -95.0487      1.00000
     31     -95.0134      1.00000
     32     -94.9963      1.00000
     33     -92.3380      1.00000
     34     -92.2282      1.00000
     35     -92.2154      1.00000
     36     -92.1249      1.00000
     37     -92.0122      1.00000
     38     -91.9936      1.00000
     39     -90.9371      1.00000
     40     -90.9300      1.00000
     41     -90.9173      1.00000
     42     -90.8146      1.00000
     43     -90.7838      1.00000
     44     -90.7534      1.00000
     45     -90.4779      1.00000
     46     -90.4687      1.00000
     47     -90.4571      1.00000
     48     -69.4030      1.00000
     49     -69.3480      1.00000
     50     -69.3447      1.00000
     51     -66.8890      1.00000
     52     -66.8433      1.00000
     53     -66.8140      1.00000
     54     -66.2889      1.00000
     55     -66.2755      1.00000
     56     -66.2301      1.00000
     57     -66.0867      1.00000
     58     -66.0603      1.00000
     59     -66.0446      1.00000
     60     -66.0416      1.00000
     61     -66.0099      1.00000
     62     -65.9937      1.00000
     63     -65.9921      1.00000
     64     -65.9906      1.00000
     65     -65.9852      1.00000
     66     -65.9825      1.00000
     67     -65.9749      1.00000
     68     -65.9482      1.00000
     69     -65.9329      1.00000
     70     -65.9315      1.00000
     71     -65.9307      1.00000
     72     -65.9295      1.00000
     73     -65.8827      1.00000
     74     -65.8507      1.00000
     75     -65.8175      1.00000
     76     -65.8076      1.00000
     77     -65.7919      1.00000
     78     -65.7821      1.00000
     79     -65.7563      1.00000
     80     -65.7221      1.00000
     81     -64.8994      1.00000
     82     -64.8605      1.00000
     83     -64.7873      1.00000
     84     -64.6590      1.00000
     85     -64.6168      1.00000
     86     -64.5712      1.00000
     87     -64.5460      1.00000
     88     -64.5219      1.00000
     89     -64.4775      1.00000
     90     -64.4426      1.00000
     91     -64.4071      1.00000
     92     -64.3515      1.00000
     93     -26.5887      1.00000
     94     -25.9397      1.00000
     95     -25.7915      1.00000
     96     -25.3077      1.00000
     97     -25.0832      1.00000
     98     -25.0139      1.00000
     99     -25.0006      1.00000
    100     -24.8624      1.00000
    101     -24.7518      1.00000
    102     -24.7059      1.00000
    103     -24.5415      1.00000
    104     -24.5096      1.00000
    105     -24.3874      1.00000
    106     -24.2154      1.00000
    107     -23.8718      1.00000
    108     -23.8531      1.00000
    109     -23.7774      1.00000
    110     -23.6702      1.00000
    111     -23.3998      1.00000
    112     -23.2121      1.00000
    113     -23.1595      1.00000
    114     -23.1067      1.00000
    115     -23.0573      1.00000
    116     -23.0500      1.00000
    117     -23.0219      1.00000
    118     -22.9806      1.00000
    119     -22.8447      1.00000
    120     -22.7834      1.00000
    121     -22.7313      1.00000
    122     -22.6391      1.00000
    123     -22.5062      1.00000
    124     -22.4034      1.00000
    125     -22.2831      1.00000
    126     -22.2529      1.00000
    127     -22.2179      1.00000
    128     -22.1674      1.00000
    129     -22.1170      1.00000
    130     -22.1023      1.00000
    131     -22.0780      1.00000
    132     -22.0554      1.00000
    133     -22.0182      1.00000
    134     -22.0036      1.00000
    135     -21.9840      1.00000
    136     -21.9761      1.00000
    137     -21.9272      1.00000
    138     -21.7882      1.00000
    139     -21.7708      1.00000
    140     -21.7272      1.00000
    141     -21.5536      1.00000
    142     -21.4399      1.00000
    143     -21.3811      1.00000
    144     -21.2322      1.00000
    145     -21.1562      1.00000
    146     -21.0166      1.00000
    147     -20.8630      1.00000
    148     -20.7720      1.00000
    149     -20.3987      1.00000
    150     -20.3614      1.00000
    151     -20.0013      1.00000
    152     -19.9944      1.00000
    153     -19.9606      1.00000
    154     -19.8477      1.00000
    155     -19.5905      1.00000
    156     -19.3028      1.00000
    157     -19.2992      1.00000
    158     -19.1381      1.00000
    159     -19.0125      1.00000
    160     -18.9333      1.00000
    161     -18.8760      1.00000
    162     -18.8417      1.00000
    163     -18.6375      1.00000
    164     -18.4783      1.00000
    165     -15.0881      1.00000
    166     -14.4000      1.00000
    167     -14.0241      1.00000
    168     -13.8405      1.00000
    169     -13.3228      1.00000
    170     -12.8877      1.00000
    171     -12.8401      1.00000
    172     -12.6205      1.00000
    173     -12.4813      1.00000
    174     -12.3068      1.00000
    175     -12.0811      1.00000
    176     -11.9396      1.00000
    177     -11.6141      1.00000
    178     -11.5109      1.00000
    179     -11.3774      1.00000
    180     -11.3226      1.00000
    181     -11.0364      1.00000
    182     -10.8967      1.00000
    183     -10.8264      1.00000
    184     -10.6749      1.00000
    185     -10.6035      1.00000
    186     -10.5042      1.00000
    187     -10.3372      1.00000
    188     -10.2475      1.00000
    189     -10.1888      1.00000
    190     -10.0958      1.00000
    191      -9.9836      1.00000
    192      -9.8595      1.00000
    193      -9.8357      1.00000
    194      -9.6673      1.00000
    195      -9.5756      1.00000
    196      -9.4981      1.00000
    197      -9.3970      1.00000
    198      -9.3579      1.00000
    199      -9.2955      1.00000
    200      -9.1656      1.00000
    201      -9.0619      1.00000
    202      -8.9969      1.00000
    203      -8.9951      1.00000
    204      -8.9481      1.00000
    205      -8.8770      1.00000
    206      -8.8569      1.00000
    207      -8.8289      1.00000
    208      -8.7856      1.00000
    209      -8.7098      1.00000
    210      -8.6681      1.00000
    211      -8.6490      1.00000
    212      -8.5267      1.00000
    213      -8.4847      1.00000
    214      -8.4505      1.00000
    215      -8.3320      1.00000
    216      -8.2630      1.00000
    217      -8.2501      1.00000
    218      -8.1371      1.00000
    219      -8.0410      1.00000
    220      -8.0165      1.00000
    221      -7.9458      1.00000
    222      -7.8148      1.00000
    223      -7.7676      1.00000
    224      -7.7023      1.00000
    225      -7.6848      1.00000
    226      -7.6451      1.00000
    227      -7.6015      1.00000
    228      -7.5437      1.00000
    229      -7.4825      1.00000
    230      -7.4443      1.00000
    231      -7.4083      1.00000
    232      -7.3914      1.00000
    233      -7.3478      1.00000
    234      -7.2830      1.00000
    235      -7.0934      1.00000
    236      -7.0267      1.00000
    237      -6.9678      1.00000
    238      -6.9213      1.00000
    239      -6.8611      1.00000
    240      -6.7689      1.00000
    241      -6.7156      1.00000
    242      -6.6649      1.00000
    243      -6.6040      1.00000
    244      -6.5823      1.00000
    245      -6.5200      1.00000
    246      -6.5088      1.00000
    247      -6.4501      1.00000
    248      -6.4225      1.00000
    249      -6.3775      1.00000
    250      -6.3272      1.00000
    251      -6.2896      1.00000
    252      -6.2831      1.00000
    253      -6.2391      1.00000
    254      -6.2205      1.00000
    255      -6.2047      1.00000
    256      -6.1642      1.00000
    257      -6.1338      1.00000
    258      -6.1114      1.00000
    259      -6.0679      1.00000
    260      -6.0290      1.00000
    261      -6.0133      1.00000
    262      -5.9881      1.00000
    263      -5.9566      1.00000
    264      -5.9254      1.00000
    265      -5.9117      1.00000
    266      -5.8757      1.00000
    267      -5.8644      1.00000
    268      -5.8219      1.00000
    269      -5.8107      1.00000
    270      -5.8007      1.00000
    271      -5.7766      1.00000
    272      -5.7357      1.00000
    273      -5.6929      1.00000
    274      -5.6422      1.00000
    275      -5.6288      1.00000
    276      -5.6034      1.00000
    277      -5.5997      1.00000
    278      -5.5923      1.00000
    279      -5.5671      1.00000
    280      -5.5317      1.00000
    281      -5.5166      1.00000
    282      -5.4914      1.00000
    283      -5.4502      1.00000
    284      -5.4341      1.00000
    285      -5.4111      1.00000
    286      -5.3788      1.00000
    287      -5.3464      1.00000
    288      -5.3342      1.00000
    289      -5.3124      1.00000
    290      -5.2951      1.00000
    291      -5.2432      1.00000
    292      -5.2296      1.00000
    293      -5.2163      1.00000
    294      -5.1702      1.00000
    295      -5.1293      1.00000
    296      -5.0981      1.00000
    297      -5.0600      1.00000
    298      -5.0416      1.00000
    299      -5.0156      1.00000
    300      -4.9821      1.00000
    301      -4.9133      1.00000
    302      -4.8906      1.00000
    303      -4.8379      1.00000
    304      -4.8070      1.00000
    305      -4.7587      1.00000
    306      -4.7326      1.00000
    307      -4.6964      1.00000
    308      -4.6647      1.00000
    309      -4.6186      1.00000
    310      -4.5881      1.00000
    311      -4.5574      1.00000
    312      -4.5231      1.00000
    313      -4.4640      1.00000
    314      -4.4619      1.00000
    315      -4.3823      1.00000
    316      -4.3656      1.00000
    317      -4.3223      1.00000
    318      -4.3068      1.00000
    319      -4.2704      1.00000
    320      -4.2535      1.00000
    321      -4.2276      1.00000
    322      -4.2234      1.00000
    323      -4.1286      1.00000
    324      -4.0658      1.00000
    325      -4.0555      1.00000
    326      -4.0292      1.00000
    327      -4.0143      1.00000
    328      -3.9529      1.00000
    329      -3.9184      1.00000
    330      -3.9092      1.00000
    331      -3.8965      1.00000
    332      -3.8752      1.00000
    333      -3.8480      1.00000
    334      -3.8051      1.00000
    335      -3.7557      1.00000
    336      -3.7447      1.00000
    337      -3.7212      1.00000
    338      -3.7142      1.00000
    339      -3.7053      1.00000
    340      -3.6607      1.00000
    341      -3.6487      1.00000
    342      -3.5871      1.00000
    343      -3.5463      1.00000
    344      -3.5309      1.00000
    345      -3.4517      1.00000
    346      -3.3626      1.00000
    347      -3.3305      1.00000
    348      -3.3056      1.00000
    349      -3.2708      1.00000
    350      -3.2348      1.00000
    351      -3.2132      1.00000
    352      -3.1666      1.00000
    353      -3.1612      1.00000
    354      -3.0781      1.00000
    355      -3.0531      1.00000
    356      -3.0026      1.00000
    357      -2.9415      1.00000
    358      -2.9284      1.00000
    359      -2.8917      1.00000
    360      -2.8483      1.00000
    361      -2.8282      1.00000
    362      -2.7945      1.00000
    363      -2.7589      1.00000
    364      -2.6997      1.00000
    365      -2.6293      1.00000
    366      -2.5412      1.00000
    367      -2.5048      1.00000
    368      -2.4308      1.00000
    369      -2.3652      1.00000
    370      -2.2929      1.00000
    371      -2.1857      1.00000
    372      -1.9044      1.00000
    373      -1.8265      1.00000
    374      -1.8158      1.00000
    375      -1.7186      1.00000
    376      -1.6664      1.00000
    377      -1.5309      1.00000
    378      -1.4846      1.00000
    379      -1.3592      1.00000
    380      -1.1121      1.00000
    381       0.0513      1.00000
    382       0.0582      1.00000
    383       0.0733      1.00000
    384       0.0866      1.00000
    385       0.3404      1.00000
    386       2.3612      0.00000
    387       3.2326      0.00000
    388       4.1321      0.00000
    389       4.2162      0.00000
    390       4.4403      0.00000
    391       4.5265      0.00000
    392       4.6445      0.00000
    393       4.8205      0.00000
    394       4.8482      0.00000
    395       5.0181      0.00000
    396       5.1683      0.00000
    397       5.2164      0.00000
    398       5.2713      0.00000
    399       5.3259      0.00000
    400       5.4304      0.00000
    401       5.4832      0.00000
    402       5.4969      0.00000
    403       5.6116      0.00000
    404       5.6475      0.00000
    405       5.7120      0.00000
    406       5.7816      0.00000
    407       5.7893      0.00000
    408       5.8119      0.00000
    409       5.9728      0.00000
    410       5.9863      0.00000
    411       6.0178      0.00000
    412       6.0450      0.00000
    413       6.0830      0.00000
    414       6.1442      0.00000
    415       6.1598      0.00000
    416       6.2171      0.00000
    417       6.2774      0.00000
    418       6.3112      0.00000
    419       6.3848      0.00000
    420       6.4229      0.00000
    421       6.4361      0.00000
    422       6.5328      0.00000
    423       6.5429      0.00000
    424       6.5917      0.00000
    425       6.6540      0.00000
    426       6.7202      0.00000
    427       6.7679      0.00000
    428       6.7922      0.00000
    429       6.8174      0.00000
    430       6.8944      0.00000
    431       6.9242      0.00000
    432       6.9427      0.00000
    433       6.9936      0.00000
    434       7.0442      0.00000
    435       7.0532      0.00000
    436       7.0769      0.00000
    437       7.1189      0.00000
    438       7.1713      0.00000
    439       7.1970      0.00000
    440       7.2316      0.00000
    441       7.2551      0.00000
    442       7.2924      0.00000
    443       7.3265      0.00000
    444       7.3622      0.00000
    445       7.4158      0.00000
    446       7.4489      0.00000
    447       7.4584      0.00000
    448       7.4805      0.00000
    449       7.5069      0.00000
    450       7.5425      0.00000
    451       7.5861      0.00000
    452       7.5899      0.00000
    453       7.6345      0.00000
    454       7.6480      0.00000
    455       7.6848      0.00000
    456       7.7138      0.00000
    457       7.7477      0.00000
    458       7.7726      0.00000
    459       7.7942      0.00000
    460       7.8002      0.00000
    461       7.8299      0.00000
    462       7.8522      0.00000
    463       7.8963      0.00000
    464       7.9325      0.00000
    465       7.9711      0.00000
    466       7.9971      0.00000
    467       8.0082      0.00000
    468       8.0325      0.00000
    469       8.0918      0.00000
    470       8.1157      0.00000
    471       8.1272      0.00000
    472       8.1405      0.00000
    473       8.1775      0.00000
    474       8.2087      0.00000
    475       8.2219      0.00000
    476       8.2599      0.00000
    477       8.2818      0.00000
    478       8.3370      0.00000
    479       8.3631      0.00000
    480       8.3724      0.00000
    481       8.4131      0.00000
    482       8.4389      0.00000
    483       8.4921      0.00000
    484       8.5273      0.00000
    485       8.5558      0.00000
    486       8.5771      0.00000
    487       8.5976      0.00000
    488       8.6130      0.00000
    489       8.6332      0.00000
    490       8.6841      0.00000
    491       8.7145      0.00000
    492       8.7524      0.00000
    493       8.7940      0.00000
    494       8.8568      0.00000
    495       8.8835      0.00000
    496       8.9064      0.00000
    497       8.9473      0.00000
    498       8.9880      0.00000
    499       8.9981      0.00000
    500       9.0530      0.00000
    501       9.0847      0.00000
    502       9.1173      0.00000
    503       9.1328      0.00000
    504       9.1971      0.00000
    505       9.2563      0.00000
    506       9.2672      0.00000
    507       9.3045      0.00000
    508       9.3226      0.00000
    509       9.3587      0.00000
    510       9.4401      0.00000
    511       9.4524      0.00000
    512       9.4874      0.00000
    513       9.5062      0.00000
    514       9.5258      0.00000
    515       9.5822      0.00000
    516       9.6093      0.00000
    517       9.6634      0.00000
    518       9.6880      0.00000
    519       9.7253      0.00000
    520       9.7706      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
-79.965  15.976 -16.258  -0.003   0.007  -0.010  -0.002   0.007
 15.976   3.731  -6.565  -0.001  -0.010   0.002  -0.002  -0.011
-16.258  -6.565  15.479   0.001   0.013  -0.003  -0.003   0.004
 -0.003  -0.001   0.001 -72.975   0.004  -0.013 -63.630   0.004
  0.007  -0.010   0.013   0.004 -72.943  -0.003   0.004 -63.599
 -0.010   0.002  -0.003  -0.013  -0.003 -72.988  -0.011  -0.003
 -0.002  -0.002  -0.003 -63.630   0.004  -0.011 -55.534   0.004
  0.007  -0.011   0.004   0.004 -63.599  -0.003   0.004 -55.507
 -0.008   0.001  -0.004  -0.011  -0.003 -63.640  -0.009  -0.002
  0.011   0.006  -0.029   8.750  -0.008  -0.009   5.161  -0.010
  0.046   0.020  -0.063  -0.008   8.745  -0.006  -0.010   5.138
 -0.002   0.002  -0.013  -0.009  -0.006   8.744  -0.008  -0.004
 -0.014   0.004  -0.007  -0.006  -0.002   0.001  -0.006  -0.002
  0.006   0.004  -0.000   0.017   0.002  -0.002   0.014   0.001
  0.029   0.004   0.045  -0.001   0.019   0.004  -0.001   0.011
 -0.004   0.002  -0.012  -0.002  -0.005   0.015  -0.002  -0.004
 -0.007   0.001  -0.002  -0.002  -0.001  -0.005  -0.002  -0.001
  0.014  -0.003   0.002   0.004   0.000  -0.003   0.003   0.000
  0.007  -0.001  -0.021  -0.014  -0.007   0.000  -0.016  -0.007
  0.013   0.011  -0.105  -0.001  -0.045   0.000   0.000  -0.038
  0.002  -0.004   0.012   0.000   0.007  -0.014   0.000   0.005
  0.006  -0.001   0.002   0.002   0.000   0.003   0.004   0.000
 -0.013   0.001  -0.002  -0.001   0.001   0.008  -0.000   0.002
 -0.016  -0.010   0.007   0.019   0.012   0.001   0.018   0.013
 -0.038  -0.045   0.022   0.000   0.067  -0.004   0.000   0.067
 -0.002   0.005  -0.000   0.001  -0.008   0.020   0.002  -0.007
 -0.005   0.001  -0.002  -0.004   0.000  -0.000  -0.004   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.000   0.002   0.000   0.001   0.003   0.001   0.001
 -0.002  -0.000   0.008   0.011   0.004   0.001   0.006   0.003
 -0.011  -0.001   0.033  -0.002   0.003   0.002  -0.002  -0.000
  0.002   0.000  -0.007   0.001   0.004   0.010   0.001   0.003
 -0.000  -0.000   0.001  -0.003  -0.001  -0.001  -0.002  -0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000  -0.000
  0.002   0.001  -0.001   0.002   0.000   0.005   0.002   0.000
  0.003   0.002   0.000   0.002  -0.003  -0.006   0.001  -0.003
  0.002   0.003   0.003  -0.030  -0.002  -0.006  -0.030  -0.004
  0.010   0.014   0.004   0.007   0.026  -0.011   0.007   0.015
 -0.003  -0.003   0.001  -0.006  -0.016  -0.030  -0.005  -0.014
  0.001   0.001  -0.001   0.006   0.003   0.004   0.006   0.002
 -0.000   0.000  -0.000  -0.006   0.001   0.003  -0.005   0.001
 pseudopotential strength for first ion, spin component:           2
-79.933  15.944 -16.262  -0.003  -0.017  -0.005  -0.003  -0.017
 15.944   3.753  -6.498  -0.002   0.003  -0.001  -0.002   0.004
-16.262  -6.498  15.869  -0.006  -0.046   0.002  -0.004  -0.027
 -0.003  -0.002  -0.006 -72.892   0.002  -0.000 -63.569   0.003
 -0.017   0.003  -0.046   0.002 -72.900   0.001   0.003 -63.554
 -0.005  -0.001   0.002  -0.000   0.001 -72.892  -0.001  -0.001
 -0.003  -0.002  -0.004 -63.569   0.003  -0.001 -55.487   0.004
 -0.017   0.004  -0.027   0.003 -63.554  -0.001   0.004 -55.459
 -0.004  -0.002   0.000  -0.001  -0.001 -63.569  -0.001  -0.002
  0.004   0.004  -0.000   8.821  -0.016   0.005   5.238  -0.018
 -0.025  -0.002   0.056  -0.016   8.616   0.019  -0.018   5.009
  0.006   0.005  -0.012   0.005   0.019   8.824   0.006   0.021
  0.000  -0.003   0.005  -0.004  -0.001   0.003  -0.004  -0.001
  0.003   0.008  -0.008   0.017  -0.001  -0.001   0.018  -0.001
  0.004   0.062  -0.071  -0.005  -0.009   0.005  -0.005  -0.006
 -0.000  -0.010   0.013  -0.001   0.001   0.016  -0.001   0.000
  0.000  -0.001   0.001  -0.005  -0.001  -0.004  -0.005  -0.001
 -0.003   0.001   0.002  -0.000  -0.001  -0.004  -0.001  -0.000
  0.012  -0.004  -0.024  -0.005  -0.002  -0.001  -0.002  -0.002
  0.094  -0.031  -0.147   0.004   0.010  -0.001   0.003   0.008
 -0.015   0.005   0.021  -0.001  -0.002  -0.005  -0.000  -0.002
 -0.001   0.000   0.000   0.004  -0.000   0.000   0.004  -0.000
  0.007   0.003  -0.000   0.005   0.003   0.001   0.006   0.003
 -0.025  -0.013   0.007  -0.034  -0.003   0.003  -0.035  -0.002
 -0.184  -0.084   0.041  -0.001  -0.054  -0.002  -0.001  -0.052
  0.029   0.012  -0.006   0.003   0.006  -0.032   0.003   0.007
  0.002   0.001  -0.000   0.001   0.001   0.004   0.001   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000
 -0.002  -0.000   0.005  -0.004  -0.004   0.004  -0.003  -0.003
 -0.001  -0.001   0.000   0.026   0.011  -0.001   0.019   0.007
 -0.005  -0.003  -0.002  -0.000   0.068  -0.001  -0.000   0.049
  0.001   0.001   0.000  -0.001  -0.014   0.026  -0.001  -0.010
 -0.001  -0.000   0.002  -0.004  -0.001  -0.003  -0.003  -0.001
  0.000   0.000  -0.000   0.002   0.000  -0.001   0.001   0.000
  0.002   0.001   0.001   0.001   0.000   0.002   0.001   0.000
  0.003   0.003   0.001   0.003   0.010  -0.005   0.005   0.010
  0.002  -0.000   0.002  -0.022  -0.022   0.005  -0.035  -0.024
  0.010  -0.003   0.009  -0.003  -0.133   0.011  -0.002  -0.144
 -0.002   0.000  -0.002   0.005   0.032  -0.021   0.004   0.033
  0.001   0.001  -0.000   0.005   0.001   0.001   0.006   0.002
 -0.000  -0.000   0.000  -0.002  -0.001   0.001  -0.003  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000
  0.005   1.101  -0.001  -0.089  -0.131  -0.046   0.096   0.140   0.050  -0.003  -0.006  -0.001   0.009  -0.059  -0.319   0.041
  0.005  -0.001   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.089   0.000   2.041   0.122   0.008  -0.061  -0.130  -0.009   0.003   0.003   0.000  -0.024   0.022  -0.005  -0.022
 -0.001  -0.131   0.003   0.122   2.894  -0.045  -0.130  -0.971   0.048   0.003   0.026  -0.001  -0.008  -0.044  -0.137   0.001
  0.000  -0.046  -0.000   0.008  -0.045   2.034  -0.009   0.048  -0.053   0.000  -0.001   0.003  -0.035  -0.023   0.030   0.007
 -0.000   0.096  -0.000  -0.061  -0.130  -0.009   0.087   0.139   0.010  -0.002  -0.004  -0.000   0.026  -0.025   0.006   0.024
  0.001   0.140  -0.003  -0.130  -0.971   0.048   0.139   1.059  -0.052  -0.004  -0.027   0.001   0.009   0.048   0.149  -0.002
 -0.000   0.050   0.000  -0.009   0.048  -0.053   0.010  -0.052   0.079  -0.000   0.001  -0.002   0.038   0.025  -0.032  -0.008
  0.000  -0.003   0.000   0.003   0.003   0.000  -0.002  -0.004  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.001
  0.001  -0.006   0.000   0.003   0.026  -0.001  -0.004  -0.027   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.004   0.000
  0.000  -0.001  -0.000   0.000  -0.001   0.003  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.001  -0.001   0.001   0.001
  0.000   0.009   0.000  -0.024  -0.008  -0.035   0.026   0.009   0.038  -0.001  -0.000  -0.001   2.000  -0.002   0.005  -0.002
 -0.000  -0.059   0.000   0.022  -0.044  -0.023  -0.025   0.048   0.025   0.002  -0.001  -0.001  -0.002   1.997  -0.017   0.001
 -0.001  -0.319   0.000  -0.005  -0.137   0.030   0.006   0.149  -0.032  -0.000  -0.004   0.001   0.005  -0.017   1.896   0.015
  0.000   0.041   0.000  -0.022   0.001   0.007   0.024  -0.002  -0.008  -0.001   0.000   0.001  -0.002   0.001   0.015   1.999
 -0.000   0.004   0.000   0.009  -0.001  -0.024  -0.010   0.001   0.026  -0.000  -0.000  -0.001  -0.003   0.002   0.003  -0.000
 -0.000   0.002  -0.000  -0.002  -0.002   0.000   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.009   0.001  -0.001  -0.000
 -0.000   0.008   0.000   0.006   0.009   0.001  -0.007  -0.010  -0.001   0.000   0.000   0.000   0.001  -0.011   0.001  -0.001
 -0.001   0.027   0.000   0.008   0.074  -0.004  -0.008  -0.081   0.004   0.000   0.002  -0.000  -0.001   0.001  -0.007  -0.000
  0.000  -0.002  -0.000   0.000  -0.012   0.007   0.000   0.013  -0.009   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.012
 -0.000   0.000  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   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   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000   0.002   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   0.004   0.000   0.001   0.011  -0.001  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.002   0.000   0.002  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.001   0.001
  0.000   0.002   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.007   0.001  -0.000   0.002
  0.000  -0.001  -0.000  -0.010  -0.011  -0.000   0.005   0.009   0.000  -0.000  -0.000  -0.000  -0.001  -0.005   0.000   0.001
  0.002  -0.006  -0.000  -0.003  -0.046   0.001   0.004   0.038  -0.002  -0.000  -0.001   0.000  -0.001  -0.001  -0.006  -0.001
 -0.000   0.001   0.000   0.000   0.008  -0.010   0.000  -0.007   0.005  -0.000   0.000  -0.000   0.000   0.001   0.002  -0.004
  0.000   0.000   0.000   0.001   0.001   0.001  -0.000  -0.001  -0.001   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   0.000   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   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
  0.000  -0.001  -0.000   0.000  -0.005  -0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.000   0.000   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   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000
  0.000   0.638  -0.001  -0.106  -0.483   0.001   0.115   0.527  -0.002  -0.003  -0.015   0.000  -0.019   0.019   0.255  -0.054
 -0.000  -0.001   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   0.000
  0.000  -0.106   0.000   0.024   0.073   0.004  -0.023  -0.079  -0.004   0.001   0.002   0.000   0.004  -0.071  -0.016   0.003
 -0.001  -0.483   0.001   0.073   0.331   0.003  -0.079  -0.370  -0.002   0.002   0.010   0.000   0.007  -0.021  -0.191   0.025
  0.000   0.001  -0.000   0.004   0.003   0.010  -0.004  -0.002  -0.008   0.000   0.000   0.000  -0.017  -0.003  -0.005  -0.070
 -0.000   0.115  -0.000  -0.023  -0.079  -0.004   0.021   0.087   0.003  -0.001  -0.002  -0.000  -0.005   0.078   0.018  -0.003
  0.001   0.527  -0.001  -0.079  -0.370  -0.002   0.087   0.413  -0.000  -0.003  -0.012   0.000  -0.008   0.023   0.208  -0.028
 -0.000  -0.002   0.000  -0.004  -0.002  -0.008   0.003  -0.000   0.005  -0.000   0.000  -0.000   0.018   0.004   0.005   0.076
 -0.000  -0.003   0.000   0.001   0.002   0.000  -0.001  -0.003  -0.000   0.000   0.000   0.000   0.000  -0.003  -0.000   0.000
 -0.001  -0.015   0.000   0.002   0.010   0.000  -0.002  -0.012   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.007   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  -0.000  -0.003
 -0.000  -0.019   0.000   0.004   0.007  -0.017  -0.005  -0.008   0.018   0.000   0.000  -0.001  -0.004  -0.001  -0.007  -0.001
  0.000   0.019  -0.000  -0.071  -0.021  -0.003   0.078   0.023   0.004  -0.003  -0.001  -0.000  -0.001  -0.006   0.008  -0.004
  0.001   0.255  -0.002  -0.016  -0.191  -0.005   0.018   0.208   0.005  -0.000  -0.007  -0.000  -0.007   0.008   0.083  -0.019
 -0.000  -0.054   0.000   0.003   0.025  -0.070  -0.003  -0.028   0.076   0.000   0.001  -0.003  -0.001  -0.004  -0.019  -0.003
 -0.000  -0.005   0.000   0.013   0.002   0.001  -0.014  -0.003  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.002   0.000
 -0.000   0.002  -0.000  -0.001  -0.001   0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.001
  0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.010  -0.001   0.000
  0.001  -0.017   0.000   0.002   0.012   0.000  -0.002  -0.012  -0.000   0.000   0.000   0.000   0.001  -0.001  -0.001   0.003
 -0.000   0.005  -0.000  -0.001  -0.003   0.001   0.001   0.004  -0.001  -0.000  -0.000   0.000   0.001   0.000   0.002   0.010
 -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   0.001   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
 -0.001  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -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   0.000  -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   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.000   0.001
  0.000   0.003  -0.000   0.004  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.008   0.002  -0.000
  0.001   0.007  -0.000  -0.001  -0.001   0.001   0.001   0.007  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.013  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.005   0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001   0.008
 -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -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   0.000
  0.000   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   0.000  -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  -0.000  -0.000   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
 -0.000  -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  -0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0050: real time      0.0050
    FORNL :  cpu time      0.2505: real time      0.2513
    STRESS:  cpu time      2.6242: real time      2.6314
    FORCOR:  cpu time      0.4093: real time      0.4105
    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  1006.45523  1006.45523  1006.45523
  Ewald     794.68752 -2355.97064 -4135.94196   635.09073   964.95217  -348.49664
  Hartree 23767.30206 20926.44755 19284.41130   478.23249   970.21130  -366.08384
  E(xc)   -4579.10661 -4579.07713 -4578.12019    -0.52261     0.40804    -0.26010
  Local  -39965.42871-33972.37860-30534.43699 -1110.26535 -1940.77196   713.50102
  n-local   445.77693   430.83688   417.86199     9.00677    -5.60378     1.53841
  augment  3755.90994  3755.71116  3753.73623    -1.15752     0.86523    -0.36456
  Kinetic 14774.29868 14787.74686 14785.82727   -10.98672    10.44349    -0.05456
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10497    -0.22870    -0.20713    -0.60223     0.50449    -0.22028
  in kB      -0.07394    -0.16111    -0.14591    -0.42424     0.35539    -0.15518
  external pressure =       -0.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2274.36
      direct lattice vectors                 reciprocal lattice vectors
    13.706813220  0.197456056  0.050400957     0.072361764  0.041242576  0.000143375
    -6.681589067 11.723566296 -0.129084917    -0.001221997  0.084611155  0.000847268
     0.051883500 -0.139838777 14.039627540    -0.000271007  0.000629886  0.071234236

  length of vectors
    13.708328045 13.494528598 14.040419803     0.083289828  0.084624221  0.071237536


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.767E+03 0.464E+03 -.108E+04   -.766E+03 -.461E+03 0.109E+04   -.770E+00 -.284E+01 -.774E+01
   -.485E+02 0.233E+03 0.161E+03   0.417E+02 -.232E+03 -.158E+03   0.681E+01 -.109E+01 -.223E+01
   0.223E+02 -.275E+03 -.910E+02   -.237E+02 0.286E+03 0.929E+02   0.147E+01 -.115E+02 -.203E+01
   -.186E+03 -.185E+03 0.126E+03   0.187E+03 0.189E+03 -.126E+03   -.682E+00 -.407E+01 -.769E+00
   0.117E+03 0.858E+02 -.314E+03   -.113E+03 -.869E+02 0.311E+03   -.478E+01 0.110E+01 0.250E+01
   -.600E+02 -.309E+03 -.220E+03   0.579E+02 0.309E+03 0.222E+03   0.215E+01 0.176E+00 -.148E+01
   -.269E+03 -.121E+03 0.211E+03   0.271E+03 0.122E+03 -.213E+03   -.178E+01 -.136E+01 0.145E+01
   -.282E+02 0.349E+03 0.293E+03   0.182E+02 -.341E+03 -.284E+03   0.100E+02 -.776E+01 -.861E+01
   0.188E+02 0.343E+03 0.254E+03   -.176E+02 -.341E+03 -.252E+03   -.125E+01 -.158E+01 -.133E+01
   -.164E+03 -.177E+03 0.227E+03   0.163E+03 0.170E+03 -.230E+03   0.798E+00 0.718E+01 0.280E+01
   0.670E+02 0.297E+03 0.193E+03   -.545E+02 -.299E+03 -.194E+03   -.125E+02 0.166E+01 0.150E+01
   -.200E+03 0.275E+02 -.176E+03   0.208E+03 -.351E+02 0.173E+03   -.785E+01 0.766E+01 0.232E+01
   0.441E+02 -.402E+03 0.116E+03   -.506E+02 0.401E+03 -.116E+03   0.643E+01 0.798E+00 0.500E+00
   0.244E+03 -.884E+02 0.324E+03   -.245E+03 0.901E+02 -.316E+03   0.901E+00 -.172E+01 -.826E+01
   -.214E+03 -.144E+03 0.185E+03   0.213E+03 0.144E+03 -.192E+03   0.942E+00 -.248E+00 0.667E+01
   -.150E+03 0.271E+03 0.323E+03   0.155E+03 -.275E+03 -.324E+03   -.498E+01 0.449E+01 0.124E+01
   -.238E+03 0.888E+02 -.164E+03   0.237E+03 -.905E+02 0.170E+03   0.772E+00 0.165E+01 -.654E+01
   -.274E+03 0.111E+03 -.282E+03   0.274E+03 -.115E+03 0.274E+03   0.472E+00 0.386E+01 0.740E+01
   0.249E+03 -.663E+02 0.205E+03   -.248E+03 0.707E+02 -.193E+03   -.761E+00 -.438E+01 -.118E+02
   0.333E+03 -.144E+03 0.136E+03   -.322E+03 0.142E+03 -.145E+03   -.108E+02 0.247E+01 0.855E+01
   -.365E+02 -.304E+03 -.204E+03   0.259E+02 0.305E+03 0.206E+03   0.106E+02 -.133E+01 -.197E+01
   0.155E+03 0.185E+03 -.159E+03   -.157E+03 -.177E+03 0.164E+03   0.261E+01 -.797E+01 -.473E+01
   0.662E+02 -.274E+03 -.366E+03   -.651E+02 0.272E+03 0.354E+03   -.982E+00 0.269E+01 0.125E+02
   0.117E+03 0.619E+02 -.846E+02   -.119E+03 -.603E+02 0.903E+02   0.206E+01 -.185E+01 -.600E+01
   0.354E+02 0.628E+02 -.147E+03   -.326E+02 -.673E+02 0.144E+03   -.292E+01 0.469E+01 0.288E+01
   -.507E+02 -.130E+03 -.110E+03   0.553E+02 0.131E+03 0.106E+03   -.485E+01 -.707E+00 0.349E+01
   0.845E+02 -.112E+03 0.895E+02   -.883E+02 0.115E+03 -.856E+02   0.386E+01 -.303E+01 -.409E+01
   0.312E+02 -.153E+03 0.143E+03   -.317E+02 0.153E+03 -.149E+03   0.607E+00 -.475E-01 0.612E+01
   -.736E+02 0.692E+02 -.953E+02   0.740E+02 -.682E+02 0.102E+03   -.430E+00 -.105E+01 -.670E+01
   -.655E+02 0.124E+03 -.136E+03   0.615E+02 -.122E+03 0.130E+03   0.415E+01 -.141E+01 0.567E+01
   -.109E+03 0.148E+03 0.785E-01   0.110E+03 -.150E+03 -.229E+01   -.465E+00 0.240E+01 0.232E+01
   0.349E+02 0.942E+02 0.386E+02   -.345E+02 -.948E+02 -.339E+02   -.569E+00 0.656E+00 -.482E+01
   -.103E+03 -.569E+02 0.745E+02   0.100E+03 0.614E+02 -.724E+02   0.299E+01 -.460E+01 -.231E+01
   -.120E+03 -.589E+02 0.117E+03   0.121E+03 0.561E+02 -.117E+03   -.797E+00 0.293E+01 -.337E-01
   0.157E+03 0.176E+02 -.793E+02   -.151E+03 -.230E+02 0.778E+02   -.580E+01 0.560E+01 0.172E+01
   0.614E+02 -.721E+02 0.113E+03   -.595E+02 0.718E+02 -.120E+03   -.206E+01 0.562E+00 0.633E+01
   0.101E+03 0.109E+03 -.364E+02   -.989E+02 -.104E+03 0.382E+02   -.174E+01 -.479E+01 -.186E+01
   -.981E+02 0.233E+03 -.960E+02   0.137E+03 -.232E+03 0.979E+02   -.390E+02 -.172E+01 -.185E+01
   -.233E+03 0.217E+03 -.980E+02   0.252E+03 -.234E+03 0.945E+02   -.186E+02 0.164E+02 0.360E+01
   0.727E+02 -.117E+03 -.276E+03   -.538E+02 0.129E+03 0.298E+03   -.190E+02 -.117E+02 -.222E+02
   -.656E+02 -.246E+03 0.324E+03   0.810E+02 0.251E+03 -.349E+03   -.154E+02 -.566E+01 0.256E+02
   0.199E+03 0.167E+02 0.259E+03   -.207E+03 0.753E+00 -.281E+03   0.751E+01 -.176E+02 0.227E+02
   0.113E+02 -.123E+03 -.346E+03   0.115E+02 0.135E+03 0.368E+03   -.229E+02 -.118E+02 -.228E+02
   -.725E+02 -.103E+03 0.282E+03   0.946E+02 0.836E+02 -.297E+03   -.221E+02 0.191E+02 0.147E+02
   0.102E+03 -.131E+03 -.149E+03   -.725E+02 0.149E+03 0.153E+03   -.296E+02 -.181E+02 -.399E+01
   0.253E+03 -.216E+03 0.195E+03   -.273E+03 0.233E+03 -.196E+03   0.202E+02 -.170E+02 0.114E+01
   0.179E+03 -.185E+03 0.125E+03   -.193E+03 0.206E+03 -.123E+03   0.141E+02 -.213E+02 -.184E+01
   -.207E+03 -.770E+02 -.355E+03   0.211E+03 0.633E+02 0.381E+03   -.355E+01 0.137E+02 -.257E+02
   -.148E+03 -.153E+03 0.362E+03   0.168E+03 0.137E+03 -.383E+03   -.196E+02 0.162E+02 0.206E+02
   0.642E+02 0.101E+03 -.297E+03   -.834E+02 -.830E+02 0.319E+03   0.192E+02 -.180E+02 -.215E+02
   -.600E+02 0.117E+03 0.248E+03   0.351E+02 -.128E+03 -.266E+03   0.251E+02 0.116E+02 0.182E+02
   0.119E+03 0.142E+03 -.414E+03   -.139E+03 -.131E+03 0.443E+03   0.199E+02 -.113E+02 -.293E+02
   -.790E+02 0.347E+02 0.179E+03   0.581E+02 -.384E+02 -.184E+03   0.211E+02 0.371E+01 0.466E+01
   0.801E+02 0.148E+03 0.269E+02   -.955E+02 -.135E+03 -.132E+02   0.155E+02 -.126E+02 -.138E+02
   0.105E+03 0.149E+03 0.440E+03   -.109E+03 -.156E+03 -.465E+03   0.419E+01 0.764E+01 0.246E+02
   -.106E+03 -.847E+02 -.214E+03   0.103E+03 0.831E+02 0.236E+03   0.301E+01 0.161E+01 -.220E+02
   -.837E+02 -.162E+03 -.139E+03   0.806E+02 0.165E+03 0.151E+03   0.322E+01 -.241E+01 -.121E+02
   0.341E+03 0.897E+02 0.170E+03   -.364E+03 -.119E+03 -.175E+03   0.231E+02 0.291E+02 0.435E+01
   -.474E+02 0.465E+03 -.927E+01   0.643E+02 -.493E+03 0.162E+02   -.170E+02 0.280E+02 -.693E+01
   -.340E+03 -.272E+03 0.166E+02   0.350E+03 0.299E+03 -.982E+01   -.998E+01 -.271E+02 -.681E+01
   0.285E+03 0.554E+02 0.326E+02   -.312E+03 -.787E+02 -.302E+02   0.265E+02 0.233E+02 -.233E+01
   -.161E+03 0.316E+03 0.812E+02   0.196E+03 -.330E+03 -.786E+02   -.349E+02 0.144E+02 -.264E+01
   0.389E+03 -.137E+03 -.981E+02   -.414E+03 0.127E+03 0.124E+03   0.246E+02 0.103E+02 -.259E+02
   -.184E+03 0.456E+03 0.119E+02   0.208E+03 -.475E+03 0.522E+01   -.240E+02 0.191E+02 -.171E+02
   0.909E+02 -.379E+03 0.289E+02   -.115E+03 0.393E+03 -.505E+02   0.239E+02 -.138E+02 0.217E+02
   -.392E+03 0.708E+02 0.253E+02   0.419E+03 -.594E+02 -.390E+02   -.272E+02 -.115E+02 0.137E+02
   0.186E+03 -.468E+03 0.166E+02   -.222E+03 0.481E+03 -.173E+02   0.356E+02 -.134E+02 0.727E+00
   0.670E+02 -.358E+03 0.728E+02   -.926E+02 0.376E+03 -.902E+02   0.257E+02 -.178E+02 0.175E+02
   -.347E+03 -.270E+03 -.242E+03   0.363E+03 0.289E+03 0.259E+03   -.154E+02 -.184E+02 -.169E+02
   -.369E+03 0.307E+02 -.755E+02   0.397E+03 -.112E+02 0.667E+02   -.283E+02 -.196E+02 0.884E+01
   0.303E+03 0.200E+03 -.118E+03   -.310E+03 -.229E+03 0.107E+03   0.714E+01 0.296E+02 0.110E+02
   0.958E+02 0.203E+03 0.156E+03   -.965E+02 -.208E+03 -.167E+03   0.801E+00 0.471E+01 0.106E+02
   0.512E+02 0.215E+03 0.151E+03   -.726E+02 -.207E+03 -.146E+03   0.215E+02 -.729E+01 -.501E+01
   -.395E+02 -.288E+03 -.164E+03   0.485E+02 0.296E+03 0.173E+03   -.907E+01 -.823E+01 -.872E+01
   -.843E+02 -.336E+03 -.370E+03   0.864E+02 0.352E+03 0.388E+03   -.204E+01 -.154E+02 -.189E+02
   0.197E+03 0.172E+03 -.306E+03   -.225E+03 -.155E+03 0.328E+03   0.282E+02 -.168E+02 -.220E+02
   -.117E+03 0.145E+03 0.303E+03   0.105E+03 -.153E+03 -.332E+03   0.126E+02 0.834E+01 0.286E+02
   -.507E+02 -.231E+03 0.370E+03   0.575E+02 0.230E+03 -.400E+03   -.686E+01 0.841E+00 0.309E+02
   -.176E+02 0.204E+03 -.466E+03   0.101E+02 -.204E+03 0.497E+03   0.756E+01 0.531E-01 -.309E+02
   0.756E+02 0.411E+03 0.295E+03   -.769E+02 -.430E+03 -.306E+03   0.134E+01 0.196E+02 0.112E+02
   0.194E+03 0.113E+03 -.259E+03   -.208E+03 -.123E+03 0.290E+03   0.148E+02 0.962E+01 -.312E+02
   -.117E+03 -.125E+03 0.383E+03   0.132E+03 0.104E+03 -.409E+03   -.152E+02 0.214E+02 0.256E+02
   -.342E+03 -.808E+02 0.449E+03   0.361E+03 0.812E+02 -.473E+03   -.184E+02 -.469E+00 0.240E+02
   0.239E+02 -.174E+03 -.401E+03   0.970E+00 0.181E+03 0.429E+03   -.249E+02 -.636E+01 -.280E+02
   0.549E+02 0.317E+03 0.464E+03   -.617E+02 -.332E+03 -.487E+03   0.684E+01 0.147E+02 0.238E+02
   0.145E+03 -.304E+02 0.281E+03   -.135E+03 0.531E+02 -.298E+03   -.101E+02 -.227E+02 0.167E+02
   -.132E+03 -.447E+01 -.321E+03   0.122E+03 -.153E+02 0.341E+03   0.985E+01 0.199E+02 -.206E+02
   0.204E+03 -.949E+02 0.345E+03   -.201E+03 0.121E+03 -.366E+03   -.272E+01 -.258E+02 0.210E+02
   0.706E+02 0.446E+02 0.329E+03   -.516E+02 -.252E+02 -.342E+03   -.191E+02 -.195E+02 0.129E+02
   -.895E+02 0.526E+02 -.248E+03   0.726E+02 -.723E+02 0.266E+03   0.170E+02 0.198E+02 -.184E+02
   -.212E+03 0.929E+02 -.313E+03   0.211E+03 -.120E+03 0.328E+03   0.732E+00 0.269E+02 -.145E+02
   0.345E+03 -.371E+03 0.163E+03   -.366E+03 0.388E+03 -.171E+03   0.207E+02 -.172E+02 0.827E+01
   0.184E+03 -.434E+03 0.480E+02   -.192E+03 0.455E+03 -.510E+02   0.804E+01 -.218E+02 0.294E+01
   0.645E+02 0.192E+03 -.199E+03   -.599E+02 -.195E+03 0.195E+03   -.457E+01 0.292E+01 0.496E+01
   -.216E+03 0.681E+00 -.210E+03   0.222E+03 -.112E+01 0.206E+03   -.601E+01 0.453E+00 0.408E+01
   -.115E+02 0.151E+03 -.978E+02   0.925E+01 -.146E+03 0.718E+02   0.229E+01 -.455E+01 0.260E+02
   0.308E+03 0.239E+03 -.654E+02   -.330E+03 -.254E+03 0.434E+02   0.217E+02 0.151E+02 0.220E+02
   -.304E+03 -.368E+02 0.239E+02   0.318E+03 0.481E+02 -.505E+02   -.143E+02 -.113E+02 0.267E+02
   -.309E+03 -.437E+02 -.545E+02   0.325E+03 0.570E+02 0.260E+02   -.162E+02 -.134E+02 0.285E+02
   0.128E+03 -.253E+03 -.635E+02   -.136E+03 0.262E+03 0.362E+02   0.771E+01 -.890E+01 0.275E+02
   0.327E+03 0.384E+02 0.242E+02   -.344E+03 -.503E+02 0.372E+01   0.172E+02 0.119E+02 -.280E+02
   -.118E+03 0.239E+03 0.221E+01   0.123E+03 -.250E+03 0.253E+02   -.558E+01 0.115E+02 -.277E+02
   0.119E+03 -.150E+03 0.179E+03   -.121E+03 0.156E+03 -.175E+03   0.183E+01 -.559E+01 -.365E+01
   0.306E+03 0.397E+02 0.363E+02   -.336E+03 -.493E+02 -.415E+02   0.304E+02 0.965E+01 0.519E+01
   -.311E+03 0.382E+03 -.618E+02   0.326E+03 -.401E+03 0.690E+02   -.158E+02 0.189E+02 -.731E+01
   -.174E+03 0.472E+03 -.670E+02   0.181E+03 -.496E+03 0.730E+02   -.648E+01 0.237E+02 -.599E+01
   -.188E+03 -.193E+03 0.649E+02   0.200E+03 0.195E+03 -.395E+02   -.121E+02 -.151E+01 -.253E+02
   -.268E+03 -.278E+03 0.164E+03   0.288E+03 0.291E+03 -.144E+03   -.206E+02 -.129E+02 -.200E+02
   0.445E+02 -.188E+02 -.114E+03   -.538E+02 0.816E+01 0.118E+03   0.935E+01 0.107E+02 -.325E+01
 -----------------------------------------------------------------------------------------------
   0.633E+01 0.910E+01 0.701E+01   0.824E-12 -.458E-12 -.341E-12   -.542E+01 -.878E+01 -.740E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.99800      1.50522      4.34275        -0.033951     -0.011710      0.002360
     -1.38450      5.18246      7.62027        -0.047805     -0.017039     -0.029507
     12.13091      2.88411      1.45056         0.042062      0.011905     -0.064579
      3.11264      7.80637      7.75655         0.025371      0.026044      0.023842
      3.95387      3.93863      6.14681         0.058042     -0.029106     -0.032067
     -1.29373     10.42012     10.77138        -0.036391      0.001586     -0.007878
      8.45612      6.69161      3.08461        -0.023271      0.087203      0.059628
      8.35745      1.47195      3.09720         0.004463      0.084982     -0.034706
      8.58736      9.01292     12.66836         0.015893     -0.028330      0.076150
     -3.80217     11.45500     12.55501        -0.018207      0.005975     -0.001605
      5.52845      8.81155     12.50605         0.002127      0.002591     -0.008352
      8.50543      9.23720      1.65470        -0.005224     -0.015444      0.028983
      1.62676      2.83662      1.54266        -0.005639      0.015242     -0.002926
     -1.40122      2.60426     12.46711         0.004883      0.009345     -0.009756
      9.84746      4.15763      3.21763        -0.001094      0.013860      0.016669
      5.40424      1.37006      2.96008         0.024658     -0.064676      0.005043
      1.63967      5.07627     10.87124         0.007682     -0.007682      0.019121
      8.56325      1.25413      6.13287        -0.009424      0.003954      0.016580
     -1.38191     10.55101      7.70987         0.009322      0.002167     -0.012439
      5.47262      6.77435      3.08821         0.018532     -0.010957     -0.008244
      1.73411     10.56663     10.87330        -0.011921      0.000272      0.017489
     -2.72604      7.81891     10.68663         0.011334     -0.014646     -0.007586
      8.47900      6.49204      6.27567         0.039500     -0.002466      0.008966
     -1.44149      5.06076     10.78400         0.120138     -0.149716      0.001330
      5.49152      1.40106      6.20175         0.034770      0.019453      0.062719
      5.45924      6.56820      6.34655        -0.010615      0.006522     -0.142097
     -2.90838      7.76410      7.53772        -0.101581     -0.081450      0.032841
      3.88015      4.12820      2.98506         0.020554      0.165449      0.013153
      3.14914      7.79472     10.93304         0.003856     -0.082943      0.013834
     10.07988      4.01459      6.35703        -0.027628     -0.034855      0.066018
      2.96547      0.09218      1.79563        -0.041211     -0.070907      0.008387
      1.62884      5.15133      7.62654        -0.059269     -0.011052      0.119340
      1.75362     10.43814      7.66555        -0.064805      0.043652     -0.172797
      1.84599      2.58107     12.50723        -0.039460      0.012041     -0.031136
      5.27447      9.28558      1.51147         0.128012     -0.015087      0.134685
      4.21409     11.67448     12.24901        -0.042577      0.186596     -0.046023
     10.74966      0.26872      1.35391        -0.044148      0.030234      0.024720
     11.98901      1.13239      1.39609         0.022518      0.010319     -0.006192
     -1.31244      8.79166     10.58896        -0.003300     -0.004206      0.002668
     -0.01931      5.29293     11.28086        -0.057465     -0.000271     -0.002656
     -1.87295      6.61799      7.07263        -0.003653      0.010986     -0.018485
      2.12361      6.57887      7.26005        -0.018735     -0.033693     -0.017650
      6.91468      1.62801      6.70100        -0.039072     -0.005301     -0.013031
      5.03826     10.44428     12.01114         0.050300     -0.096735     -0.011516
      6.71474      9.67982      1.63037        -0.094933     -0.011799     -0.005412
     -5.18638     10.44178     12.57717         0.003220      0.008981      0.002753
      8.51738      3.04627      3.22466        -0.034007     -0.056197     -0.015931
      4.84727      5.18259      6.74935        -0.014302     -0.027617      0.006397
      4.73166      2.96904      2.51962         0.032789     -0.064358     -0.032647
      2.35208      8.98734     11.38048        -0.011685      0.009532      0.020674
      0.31140     10.21544      7.27618         0.062110     -0.004482      0.007248
      9.15442      5.03086      7.03253         0.006664     -0.002854      0.004526
      0.32147      2.52648     12.39122         0.038156     -0.002466     -0.000542
      2.14310      1.33128      2.31743         0.016266      0.002079      0.006402
      6.98553      6.54989      2.38996        -0.005783     -0.001097     -0.011975
     11.20783      3.29220      2.64215        -0.018706      0.021441      0.024153
     -2.40465     10.89168     11.80026         0.012850     -0.010207     -0.012271
     -1.93117      3.67998     11.17323         0.015231      0.032066     -0.028600
     -2.22400      3.92764      7.06038         0.005206      0.003328      0.004799
      4.57245      7.60535      7.10664        -0.023493      0.014444      0.031781
      4.86543      0.13663      6.73166        -0.002362     -0.019876     -0.006781
      4.56320      7.78895     11.43959        -0.029945      0.004973     -0.009257
      4.77724      8.31378      2.56648         0.006382      0.033284     -0.023260
      4.29291      0.10236      2.55621         0.022444      0.028323      0.014590
     -4.15261      7.59988      6.68275         0.031463      0.013699      0.028822
      2.36050      3.72698     11.61433        -0.001428     -0.023018      0.002021
      2.43647      4.03455      2.55126        -0.021457     -0.023612     -0.019929
      2.92455     11.71326     11.46713         0.036283     -0.012087      0.030731
      8.88688      8.23320      2.98098        -0.006185     -0.028202      0.022458
      2.40172     11.61558      6.98043        -0.028207     -0.060375      0.037892
      2.46351      4.14063      6.82667        -0.009747      0.009129     -0.000141
     -4.09591      8.27999     11.51586         0.005820     -0.006298     -0.012237
      9.54675      0.81963      2.05079         0.047875     -0.003421     -0.026553
     -0.04286      2.94849      1.65743         0.010392      0.007402      0.015700
      0.15952     10.88899     11.30873         0.014693     -0.004264      0.018513
     -2.35804      6.15021     11.21135        -0.082544      0.103131      0.038270
      0.18871      5.02011      7.10507         0.092795      0.006415     -0.016064
      2.52455      9.15386      7.13424        -0.009057      0.014855     -0.004633
      4.62040      2.61175      6.76051        -0.020590      0.020618     -0.019442
      7.12515      8.41376     12.31291        -0.005997      0.003622     -0.001790
      4.38387     10.60622      1.85971        -0.001816      0.035918      0.007806
      2.45900      1.30658     12.00076         0.008319     -0.016623     -0.009014
      9.52829      5.66303      2.48952         0.035273     -0.036993     -0.021577
      6.82940      6.68790      6.94077        -0.003031     -0.002785      0.033674
      6.98143      1.05188      2.40853         0.006451      0.023150     -0.000036
     -2.23239      9.07904      7.23696         0.018819      0.042624     -0.008432
      2.46042      6.51003     11.31246         0.033847      0.061370     -0.002877
      4.41623      5.47852      2.58776        -0.030670     -0.073315      0.008272
     11.69500      1.19788     12.15694        -0.055931     -0.079524      0.003488
     -4.51506     10.59762      2.02660         0.049665      0.063097     -0.007102
      9.60035      2.59552      6.59616         0.015898      0.050405     -0.001387
     11.68707      3.21451     14.04542         0.014441      0.000973      0.041152
     -1.54891     11.06803      9.29809         0.004336      0.010479      0.014975
     -1.32179      5.07600      9.20936         0.005048      0.016106      0.017031
      3.22419      7.79056      9.34542        -0.010234      0.005944      0.017786
      5.42243      1.50601      4.70778        -0.008070      0.012792     -0.085613
      4.83841      8.86478      0.12167        -0.023222     -0.001110     -0.060507
      3.22215      0.29724      0.32503        -0.013423     -0.001314     -0.008603
     10.36308      4.36358      4.93343        -0.007124      0.006047     -0.048565
      5.29274      6.80333      4.87580         0.001561     -0.020972      0.099042
     -3.20881      7.49638      8.98411         0.018378      0.002691     -0.065094
      1.74374      4.90769      9.09786        -0.009254      0.015310     -0.157131
      3.89045      4.13032      4.57471         0.007749     -0.022521      0.015945
      3.69107     11.60002     13.78233         0.009593     -0.002015      0.017493
     -4.75189      8.48579      0.06672        -0.000922      0.006065     -0.040957
      8.62062      0.75147      4.50812        -0.001439      0.005662      0.015184
      2.00591     10.48619      9.14437        -0.005460     -0.012216      0.093340
      2.24934      2.89959     13.94981         0.006749     -0.012702      0.005590
      8.20098      6.28277      4.64431        -0.003318     -0.013741     -0.017446
 -----------------------------------------------------------------------------------
    total drift:                                0.906926      0.325578     -0.387040


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.13038081 eV

  energy  without entropy=    -1003.13038081  energy(sigma->0) =    -1003.13038081
 
 d Force =-0.1105761E-02[-0.507E-02, 0.286E-02]  d Energy =-0.1138580E-02 0.328E-04
 d Force = 0.7970871E+00[ 0.774E+00, 0.820E+00]  d Ewald  = 0.1327784E+01-0.531E+00


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


    POTLOK:  cpu time      2.2460: real time      2.2522


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


 stress matrix after NEB project (eV)
     -0.10497     -0.60160     -0.22028
     -0.60223     -0.22870      0.50243
     -0.22068      0.50449     -0.20713
  FORCES: max atom, RMS     0.196847    0.070066
  FORCE total and by dimension    0.731512    0.186596
  Stress total and by dimension    1.197913    0.602227
 Steepest descent step on ions:
 trial-energy change:    0.001139  1 .order    0.001133   -0.002941    0.005206
  (g-gl).g = 0.294E-02      g.g   = 0.294E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.286E-02   g(Stress)= 0.804E-04 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.35997  (harmonic =   0.36099) maximal distance =0.00083956
 next E    = -1003.132048   (d E  =  -0.00053)


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


    WAVPRE:  cpu time      0.0171: real time      1.6454
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0031: real time      0.0031

 real space projection operators:
  total allocation   :      44210.95 KBytes
  max/ min on nodes  :       1691.52        957.83

    ORTHCH:  cpu time      0.1648: real time      0.1652
    POTLOK:  cpu time      2.2990: real time      2.3054
    EDDIAG:  cpu time      0.4848: real time      0.4861
     LOOP+:  cpu time   1230.4841: real time   1239.1906


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




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


    TRIAL :  cpu time      2.3612: real time      2.3670
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3680: real time      2.3738

 eigenvalue-minimisations  :  2830
 total energy-change (2. order) : 0.9747507E-03  (-0.4560776E-01)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1537581 magnetization       0.0358369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63977.46939856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.58914538
  PAW double counting   =     84675.30137125   -92109.37658141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.82107506
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.12940604 eV

  energy without entropy =    -1003.12940604  energy(sigma->0) =    -1003.12940604


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




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


    TRIAL :  cpu time      2.8977: real time      2.9049
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9010: real time      2.9082

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) :-0.3121587E-02  (-0.3121588E-02)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1537581 magnetization       0.0358369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63977.46939856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.58914538
  PAW double counting   =     84675.30137125   -92109.37658141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.82419664
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13252763 eV

  energy without entropy =    -1003.13252763  energy(sigma->0) =    -1003.13252763


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




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


    TRIAL :  cpu time      2.9868: real time      2.9939
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9877: real time      2.9951

 eigenvalue-minimisations  :  3830
 total energy-change (2. order) :-0.1528691E-03  (-0.1528681E-03)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1537581 magnetization       0.0358369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63977.46939856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.58914538
  PAW double counting   =     84675.30137125   -92109.37658141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.82434951
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13268050 eV

  energy without entropy =    -1003.13268050  energy(sigma->0) =    -1003.13268050


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




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


    TRIAL :  cpu time      3.0828: real time      3.0902
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0842: real time      3.0915

 eigenvalue-minimisations  :  3870
 total energy-change (2. order) :-0.1550940E-04  (-0.1551035E-04)
 number of electron     770.9999736 magnetization       0.9999999
 augmentation part      164.1537581 magnetization       0.0358369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63977.46939856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.58914538
  PAW double counting   =     84675.30137125   -92109.37658141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.82436502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13269601 eV

  energy without entropy =    -1003.13269601  energy(sigma->0) =    -1003.13269601


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




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


    TRIAL :  cpu time      3.1331: real time      3.1408
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      3.2764: real time      3.2847

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) :-0.1961234E-05  (-0.1960999E-05)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1509181 magnetization       0.0358156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63977.46939856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.58914538
  PAW double counting   =     84675.30137125   -92109.37658141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.82436698
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13269797 eV

  energy without entropy =    -1003.13269797  energy(sigma->0) =    -1003.13269797


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




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


    POTLOK:  cpu time      0.4488: real time      0.4499
    SETDIJ:  cpu time      1.7845: real time      1.7887
    TRIAL :  cpu time      1.7099: real time      1.7141
    CORREC:  cpu time      3.0758: real time      3.0845
    CHARGE:  cpu time      0.1360: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.1556: real time      7.1768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1055472E-02  (-0.4492957E-04)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1495327 magnetization       0.0357868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63980.04136158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73125224
  PAW double counting   =     84675.61557137   -92109.47164866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.61258823
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13164250 eV

  energy without entropy =    -1003.13164250  energy(sigma->0) =    -1003.13164250


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




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


    POTLOK:  cpu time      0.4318: real time      0.4330
    SETDIJ:  cpu time      1.7998: real time      1.8046
    TRIAL :  cpu time      1.7925: real time      1.7978
    CORREC:  cpu time      3.1451: real time      3.1538
    CHARGE:  cpu time      0.1366: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.3068: real time      7.3274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4492934E-04  (-0.1433311E-03)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1504747 magnetization       0.0357902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63979.61085389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71116422
  PAW double counting   =     84675.51475542   -92109.24783474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.14605079
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13168743 eV

  energy without entropy =    -1003.13168743  energy(sigma->0) =    -1003.13168743


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




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


    POTLOK:  cpu time      0.4335: real time      0.4345
    SETDIJ:  cpu time      1.7817: real time      1.7866
    TRIAL :  cpu time      1.6858: real time      1.6907
    CORREC:  cpu time      3.0615: real time      3.0703
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.0999: real time      7.1198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1670798E-03  (-0.2640844E-04)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1509025 magnetization       0.0358152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63979.09206795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67506798
  PAW double counting   =     84676.75366282   -92110.66022094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.45542878
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13185451 eV

  energy without entropy =    -1003.13185451  energy(sigma->0) =    -1003.13185451


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




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


    POTLOK:  cpu time      0.4358: real time      0.4368
    SETDIJ:  cpu time      1.7886: real time      1.7935
    TRIAL :  cpu time      1.7120: real time      1.7171
    CORREC:  cpu time      3.0765: real time      3.0852
    CHARGE:  cpu time      0.1433: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.1570: real time      7.1774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2304753E-04  (-0.4041277E-04)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1480633 magnetization       0.0358463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63979.19442671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67683911
  PAW double counting   =     84677.10872780   -92111.10180262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.26834750
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13187756 eV

  energy without entropy =    -1003.13187756  energy(sigma->0) =    -1003.13187756


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




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


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      1.7782: real time      1.7829
    TRIAL :  cpu time      1.7089: real time      1.7140
    CORREC:  cpu time      3.0941: real time      3.1028
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.1780: real time      7.1986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4567917E-04  (-0.8563713E-04)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1442536 magnetization       0.0358486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.96871571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66460860
  PAW double counting   =     84677.20130650   -92111.07516086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.60109413
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13192323 eV

  energy without entropy =    -1003.13192323  energy(sigma->0) =    -1003.13192323


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




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


    POTLOK:  cpu time      0.4351: real time      0.4365
    SETDIJ:  cpu time      1.7962: real time      1.8010
    TRIAL :  cpu time      1.7994: real time      1.8045
    CORREC:  cpu time      3.2017: real time      3.2108
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.3713: real time      7.3923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7498093E-05  (-0.9580362E-04)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1463472 magnetization       0.0358554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.52280259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64278464
  PAW double counting   =     84677.12071347   -92110.81823973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.20150388
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13191574 eV

  energy without entropy =    -1003.13191574  energy(sigma->0) =    -1003.13191574


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




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


    POTLOK:  cpu time      0.4363: real time      0.4375
    SETDIJ:  cpu time      1.7912: real time      1.7961
    TRIAL :  cpu time      1.6803: real time      1.6851
    CORREC:  cpu time      2.5882: real time      2.5952
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.6344: real time      6.6530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9635526E-04  ( 0.2637618E-04)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1476837 magnetization       0.0358420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.72166974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65049587
  PAW double counting   =     84677.25960547   -92111.09372959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.87384645
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13201209 eV

  energy without entropy =    -1003.13201209  energy(sigma->0) =    -1003.13201209


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




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


    POTLOK:  cpu time      0.4335: real time      0.4349
    SETDIJ:  cpu time      1.7792: real time      1.7840
    TRIAL :  cpu time      1.6753: real time      1.6801
    CORREC:  cpu time      2.6071: real time      2.6143
    CHARGE:  cpu time      0.1433: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      6.6392: real time      6.6581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2473779E-04  ( 0.4503069E-05)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1492049 magnetization       0.0358367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.68067437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64937021
  PAW double counting   =     84677.07193753   -92110.93555806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.88424449
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13203683 eV

  energy without entropy =    -1003.13203683  energy(sigma->0) =    -1003.13203683


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




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


    POTLOK:  cpu time      0.4850: real time      0.4864
    SETDIJ:  cpu time      1.7854: real time      1.7901
    TRIAL :  cpu time      1.8027: real time      1.8080
    CORREC:  cpu time      3.0444: real time      3.0529
    CHARGE:  cpu time      0.1362: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.2544: real time      7.2751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1653512E-04  (-0.7795047E-05)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1502245 magnetization       0.0358398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.72022504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65158971
  PAW double counting   =     84676.97034494   -92110.89132750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.78956783
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13205336 eV

  energy without entropy =    -1003.13205336  energy(sigma->0) =    -1003.13205336


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




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


    POTLOK:  cpu time      0.4329: real time      0.4342
    SETDIJ:  cpu time      1.7802: real time      1.7851
    TRIAL :  cpu time      1.7380: real time      1.7429
    CORREC:  cpu time      3.1034: real time      3.1120
    CHARGE:  cpu time      0.1438: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.1990: real time      7.2197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5888855E-05  (-0.1767770E-04)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1539850 magnetization       0.0358491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.77962174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65548543
  PAW double counting   =     84676.80348864   -92110.74753652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.71100742
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13205925 eV

  energy without entropy =    -1003.13205925  energy(sigma->0) =    -1003.13205925


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




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


    POTLOK:  cpu time      0.5029: real time      0.5053
    SETDIJ:  cpu time      1.8171: real time      1.8231
    TRIAL :  cpu time      1.7120: real time      1.7170
    CORREC:  cpu time      3.0697: real time      3.0783
    CHARGE:  cpu time      0.1364: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.2390: real time      7.2618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8515635E-06  (-0.2171163E-04)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1535805 magnetization       0.0358462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.98973986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67046406
  PAW double counting   =     84676.02545109   -92110.02978873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.45557902
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13206011 eV

  energy without entropy =    -1003.13206011  energy(sigma->0) =    -1003.13206011


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




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4410: real time      0.4420
    SETDIJ:  cpu time      1.7765: real time      1.7814
    TRIAL :  cpu time      1.7207: real time      1.7256
    CORREC:  cpu time      3.1168: real time      3.1256
    CHARGE:  cpu time      0.1471: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      7.2029: real time      7.2232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2039431E-04  (-0.6404482E-05)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1531388 magnetization       0.0358437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.99067447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67015135
  PAW double counting   =     84676.07057687   -92110.06438987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.46487674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208050 eV

  energy without entropy =    -1003.13208050  energy(sigma->0) =    -1003.13208050


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




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4649: real time      0.4663
    SETDIJ:  cpu time      1.7861: real time      1.7908
    TRIAL :  cpu time      1.7720: real time      1.7772
    CORREC:  cpu time      3.1246: real time      3.1333
    CHARGE:  cpu time      0.1481: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.2965: real time      7.3173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5092530E-05  (-0.9614975E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1529236 magnetization       0.0358430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.98603592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66959466
  PAW double counting   =     84676.11860226   -92110.10003699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.48134196
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208559 eV

  energy without entropy =    -1003.13208559  energy(sigma->0) =    -1003.13208559


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4792: real time      0.4808
    SETDIJ:  cpu time      1.7730: real time      1.7777
    TRIAL :  cpu time      1.6913: real time      1.6963
    CORREC:  cpu time      3.0796: real time      3.0883
    CHARGE:  cpu time      0.1532: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.1771: real time      7.1980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1843728E-07  (-0.4439136E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1527949 magnetization       0.0358428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.98074775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66919166
  PAW double counting   =     84676.14396290   -92110.11921579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.49240898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208561 eV

  energy without entropy =    -1003.13208561  energy(sigma->0) =    -1003.13208561


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




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time      0.5119: real time      0.5133
    SETDIJ:  cpu time      1.9773: real time      1.9826
    TRIAL :  cpu time      1.7497: real time      1.7548
    CORREC:  cpu time      3.0420: real time      3.0505
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.4188: real time      7.4399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9840005E-07  (-0.3295760E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1526904 magnetization       0.0358426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.97628950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66888090
  PAW double counting   =     84676.16142501   -92110.13314467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.50008960
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208551 eV

  energy without entropy =    -1003.13208551  energy(sigma->0) =    -1003.13208551


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




--------------------------------------- Iteration      3(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4330: real time      0.4340
    SETDIJ:  cpu time      1.7665: real time      1.7714
    TRIAL :  cpu time      1.6884: real time      1.6934
    CORREC:  cpu time      3.0360: real time      3.0446
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.0610: real time      7.0812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9627547E-07  (-0.2735388E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1526027 magnetization       0.0358426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.97229937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66860177
  PAW double counting   =     84676.17666500   -92110.14564493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.50654024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208542 eV

  energy without entropy =    -1003.13208542  energy(sigma->0) =    -1003.13208542


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




--------------------------------------- Iteration      3(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4324: real time      0.4336
    SETDIJ:  cpu time      1.8004: real time      1.8051
    TRIAL :  cpu time      1.7840: real time      1.7893
    CORREC:  cpu time      3.0411: real time      3.0496
    CHARGE:  cpu time      0.1575: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.2163: real time      7.2367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6982009E-07  (-0.2341866E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1525279 magnetization       0.0358426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.96860649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66834431
  PAW double counting   =     84676.19026867   -92110.15702594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.51219825
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208535 eV

  energy without entropy =    -1003.13208535  energy(sigma->0) =    -1003.13208535


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




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      0.5001: real time      0.5017
    SETDIJ:  cpu time      1.7701: real time      1.7748
    TRIAL :  cpu time      1.6898: real time      1.6946
    CORREC:  cpu time      3.0848: real time      3.0933
    CHARGE:  cpu time      0.1450: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.1905: real time      7.2112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4595495E-07  (-0.2057962E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1524629 magnetization       0.0358428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.96515519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66810495
  PAW double counting   =     84676.20250326   -92110.16741041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.51726027
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208530 eV

  energy without entropy =    -1003.13208530  energy(sigma->0) =    -1003.13208530


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




--------------------------------------- Iteration      3(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4725: real time      0.4737
    SETDIJ:  cpu time      1.7855: real time      1.7904
    TRIAL :  cpu time      1.7086: real time      1.7136
    CORREC:  cpu time      3.0560: real time      3.0645
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.1622: real time      7.1826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2421439E-07  (-0.1844279E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1524056 magnetization       0.0358430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.96188614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66787952
  PAW double counting   =     84676.21366958   -92110.17700206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.52187853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208528 eV

  energy without entropy =    -1003.13208528  energy(sigma->0) =    -1003.13208528


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




--------------------------------------- Iteration      3(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4320: real time      0.4332
    SETDIJ:  cpu time      1.7885: real time      1.7935
    TRIAL :  cpu time      1.6819: real time      1.6867
    CORREC:  cpu time      3.0372: real time      3.0457
    CHARGE:  cpu time      0.1364: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.0771: real time      7.0973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5326001E-08  (-0.1693168E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1523542 magnetization       0.0358431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.95876092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66766514
  PAW double counting   =     84676.22398585   -92110.18595576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.52615193
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208527 eV

  energy without entropy =    -1003.13208527  energy(sigma->0) =    -1003.13208527


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




--------------------------------------- Iteration      3(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4328: real time      0.4338
    SETDIJ:  cpu time      1.7842: real time      1.7891
    TRIAL :  cpu time      1.7427: real time      1.7476
    CORREC:  cpu time      3.1562: real time      3.1649
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2539: real time      7.2739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1367880E-07  (-0.1581294E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1523074 magnetization       0.0358431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.95572537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66745792
  PAW double counting   =     84676.23368787   -92110.19445633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.53018172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208528 eV

  energy without entropy =    -1003.13208528  energy(sigma->0) =    -1003.13208528


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




--------------------------------------- Iteration      3(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4334: real time      0.4346
    SETDIJ:  cpu time      1.7809: real time      1.7856
    TRIAL :  cpu time      1.7697: real time      1.7749
    CORREC:  cpu time      3.0643: real time      3.0728
    CHARGE:  cpu time      0.1360: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      7.1851: real time      7.2054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3135938E-07  (-0.1494194E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1522642 magnetization       0.0358429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.95274561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66725543
  PAW double counting   =     84676.24290811   -92110.20259783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.53403778
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208532 eV

  energy without entropy =    -1003.13208532  energy(sigma->0) =    -1003.13208532


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




--------------------------------------- Iteration      3(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4370: real time      0.4382
    SETDIJ:  cpu time      1.8244: real time      1.8293
    TRIAL :  cpu time      1.7687: real time      1.7737
    CORREC:  cpu time      3.1079: real time      3.1166
    CHARGE:  cpu time      0.1366: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.2752: real time      7.2960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4694448E-07  (-0.1431148E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1522243 magnetization       0.0358426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.94980328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66705632
  PAW double counting   =     84676.25173688   -92110.21044840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.53775924
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208536 eV

  energy without entropy =    -1003.13208536  energy(sigma->0) =    -1003.13208536


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




--------------------------------------- Iteration      3(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4318: real time      0.4329
    SETDIJ:  cpu time      1.7837: real time      1.7885
    TRIAL :  cpu time      1.6995: real time      1.7045
    CORREC:  cpu time      3.1067: real time      3.1155
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.1597: real time      7.1801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6119080E-07  (-0.1395336E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1521868 magnetization       0.0358422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.94688612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66685958
  PAW double counting   =     84676.26024734   -92110.21806878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.54136980
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208542 eV

  energy without entropy =    -1003.13208542  energy(sigma->0) =    -1003.13208542


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




--------------------------------------- Iteration      3(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4346: real time      0.4358
    SETDIJ:  cpu time      1.7698: real time      1.7747
    TRIAL :  cpu time      1.7464: real time      1.7518
    CORREC:  cpu time      3.1279: real time      3.1361
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.2226: real time      7.2431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7638300E-07  (-0.1387676E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1521509 magnetization       0.0358417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.94396387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66666301
  PAW double counting   =     84676.26856652   -92110.22557288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.54491063
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208550 eV

  energy without entropy =    -1003.13208550  energy(sigma->0) =    -1003.13208550


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




--------------------------------------- Iteration      3(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4584
    SETDIJ:  cpu time      1.7966: real time      1.8014
    TRIAL :  cpu time      1.7950: real time      1.8002
    CORREC:  cpu time      3.1076: real time      3.1162
    CHARGE:  cpu time      0.1433: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.3006: real time      7.3212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9294308E-07  (-0.1409952E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1521161 magnetization       0.0358411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.94098199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66646270
  PAW double counting   =     84676.27688387   -92110.23314104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.54844148
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208559 eV

  energy without entropy =    -1003.13208559  energy(sigma->0) =    -1003.13208559


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




--------------------------------------- Iteration      3(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4331: real time      0.4344
    SETDIJ:  cpu time      1.7725: real time      1.7774
    TRIAL :  cpu time      1.8357: real time      1.8430
    CORREC:  cpu time      3.1607: real time      3.1767
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.3398: real time      7.3700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1123699E-06  (-0.1439747E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1520819 magnetization       0.0358404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.93787155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66625384
  PAW double counting   =     84676.28542825   -92110.24099506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.55203354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208571 eV

  energy without entropy =    -1003.13208571  energy(sigma->0) =    -1003.13208571


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




--------------------------------------- Iteration      3(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4348: real time      0.4360
    SETDIJ:  cpu time      1.7846: real time      1.7895
    TRIAL :  cpu time      1.6856: real time      1.6904
    CORREC:  cpu time      3.0440: real time      3.0524
    CHARGE:  cpu time      0.1364: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.0862: real time      7.1065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1306325E-06  (-0.1462784E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1520486 magnetization       0.0358397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.93460236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66603428
  PAW double counting   =     84676.29426939   -92110.24920727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.55571223
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208584 eV

  energy without entropy =    -1003.13208584  energy(sigma->0) =    -1003.13208584


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




--------------------------------------- Iteration      3(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4333: real time      0.4343
    SETDIJ:  cpu time      1.7881: real time      1.7930
    TRIAL :  cpu time      1.6862: real time      1.6911
    CORREC:  cpu time      3.0719: real time      3.0806
    CHARGE:  cpu time      0.1367: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.1169: real time      7.1371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1457229E-06  (-0.1458085E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1520164 magnetization       0.0358391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.93117394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66580397
  PAW double counting   =     84676.30339270   -92110.25776820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.55947287
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208598 eV

  energy without entropy =    -1003.13208598  energy(sigma->0) =    -1003.13208598


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




--------------------------------------- Iteration      3(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4363: real time      0.4374
    SETDIJ:  cpu time      1.7961: real time      1.8011
    TRIAL :  cpu time      1.6980: real time      1.7030
    CORREC:  cpu time      3.1371: real time      3.1458
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.2262: real time      7.2465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1538720E-06  (-0.1446469E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1519855 magnetization       0.0358387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.92763809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66556654
  PAW double counting   =     84676.31263515   -92110.26652024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.56326185
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208614 eV

  energy without entropy =    -1003.13208614  energy(sigma->0) =    -1003.13208614


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




--------------------------------------- Iteration      3(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4411: real time      0.4423
    SETDIJ:  cpu time      1.7901: real time      1.7948
    TRIAL :  cpu time      1.8223: real time      1.8276
    CORREC:  cpu time      3.1512: real time      3.1600
    CHARGE:  cpu time      0.1363: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.3421: real time      7.3631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1594599E-06  (-0.1451375E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1519552 magnetization       0.0358384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.92400951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66532289
  PAW double counting   =     84676.32197676   -92110.27543880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.56706999
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208630 eV

  energy without entropy =    -1003.13208630  energy(sigma->0) =    -1003.13208630


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




--------------------------------------- Iteration      3(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4373: real time      0.4385
    SETDIJ:  cpu time      1.7733: real time      1.7780
    TRIAL :  cpu time      1.6803: real time      1.6852
    CORREC:  cpu time      3.0334: real time      3.0420
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.0617: real time      7.0818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1676381E-06  (-0.1511404E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1519247 magnetization       0.0358382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.92023050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66506939
  PAW double counting   =     84676.33153965   -92110.28463646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.57096090
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208646 eV

  energy without entropy =    -1003.13208646  energy(sigma->0) =    -1003.13208646


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




--------------------------------------- Iteration      3(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4338: real time      0.4350
    SETDIJ:  cpu time      1.7853: real time      1.7902
    TRIAL :  cpu time      1.6811: real time      1.6860
    CORREC:  cpu time      3.0657: real time      3.0742
    CHARGE:  cpu time      0.1428: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.1096: real time      7.1298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1859444E-06  (-0.1710391E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1518913 magnetization       0.0358382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.91615315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66479579
  PAW double counting   =     84676.34173215   -92110.29452275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.57507105
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208665 eV

  energy without entropy =    -1003.13208665  energy(sigma->0) =    -1003.13208665


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




--------------------------------------- Iteration      3(  39)  ---------------------------------------


    POTLOK:  cpu time      0.5026: real time      0.5039
    SETDIJ:  cpu time      1.7949: real time      1.7998
    TRIAL :  cpu time      1.7071: real time      1.7120
    CORREC:  cpu time      3.0627: real time      3.0714
    CHARGE:  cpu time      0.1364: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.2043: real time      7.2250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2309826E-06  (-0.2152337E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1518530 magnetization       0.0358386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.91129154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66447139
  PAW double counting   =     84676.35349914   -92110.30601243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.57988580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208688 eV

  energy without entropy =    -1003.13208688  energy(sigma->0) =    -1003.13208688


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




--------------------------------------- Iteration      3(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4353: real time      0.4364
    SETDIJ:  cpu time      1.7875: real time      1.7924
    TRIAL :  cpu time      1.7571: real time      1.7624
    CORREC:  cpu time     12.5906: real time     12.6257
    CHARGE:  cpu time      0.1363: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time     16.7078: real time     16.7549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3221503E-06  (-0.1024749E-05)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1517209 magnetization       0.0358395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.90513680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66405399
  PAW double counting   =     84676.36902007   -92110.32148052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.58567630
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208720 eV

  energy without entropy =    -1003.13208720  energy(sigma->0) =    -1003.13208720


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




--------------------------------------- Iteration      3(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4369: real time      0.4380
    SETDIJ:  cpu time      1.7694: real time      1.7742
    TRIAL :  cpu time      1.6846: real time      1.6895
    CORREC:  cpu time      3.0816: real time      3.0903
    CHARGE:  cpu time      0.1365: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.1101: real time      7.1302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1013279E-05  (-0.8089061E-07)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1517872 magnetization       0.0358413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.87983095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66251812
  PAW double counting   =     84676.40914640   -92110.35914718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.61190695
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208822 eV

  energy without entropy =    -1003.13208822  energy(sigma->0) =    -1003.13208822


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




--------------------------------------- Iteration      3(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4327: real time      0.4337
    SETDIJ:  cpu time      1.7860: real time      1.7908
    TRIAL :  cpu time      1.6870: real time      1.6921
    CORREC:  cpu time      2.6468: real time      2.6537
    CHARGE:  cpu time      0.1369: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      6.6904: real time      6.7090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6737537E-07  ( 0.3875752E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1517742 magnetization       0.0358433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.89100016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66289628
  PAW double counting   =     84676.42834100   -92110.38538798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.59406978
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208828 eV

  energy without entropy =    -1003.13208828  energy(sigma->0) =    -1003.13208828


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




--------------------------------------- Iteration      3(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4363: real time      0.4375
    SETDIJ:  cpu time      1.7831: real time      1.7880
    TRIAL :  cpu time      1.7808: real time      1.7859
    CORREC:  cpu time      3.1271: real time      3.1359
    CHARGE:  cpu time      0.1379: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.2661: real time      7.2869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7900235E-06  (-0.1292618E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1516640 magnetization       0.0358408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.87993058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66216299
  PAW double counting   =     84676.45133463   -92110.41047419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.60231429
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208907 eV

  energy without entropy =    -1003.13208907  energy(sigma->0) =    -1003.13208907


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




--------------------------------------- Iteration      3(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4354: real time      0.4365
    SETDIJ:  cpu time      1.7983: real time      1.8033
    TRIAL :  cpu time      1.6728: real time      1.6777
    CORREC:  cpu time      3.0423: real time      3.0509
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.0861: real time      7.1062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1886510E-06  (-0.1021272E-06)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1517431 magnetization       0.0358424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.85721527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66124283
  PAW double counting   =     84676.42983658   -92110.37858306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.63450269
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208926 eV

  energy without entropy =    -1003.13208926  energy(sigma->0) =    -1003.13208926


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




--------------------------------------- Iteration      3(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4337: real time      0.4347
    SETDIJ:  cpu time      1.7891: real time      1.7940
    TRIAL :  cpu time      1.6746: real time      1.6797
    CORREC:  cpu time      2.6490: real time      2.6563
    EDDIAG:  cpu time      0.4579: real time      0.4592
    CHARGE:  cpu time      0.1399: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.1452: real time      7.1652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7860945E-07  ( 0.7178158E-07)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1517493 magnetization       0.0358431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.40623587
  Ewald energy   TEWEN  =     -5696.03594511
  -Hartree energ DENC   =    -63978.87110148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66175105
  PAW double counting   =     84676.44899391   -92110.40561103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.61325414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13208934 eV

  energy without entropy =    -1003.13208934  energy(sigma->0) =    -1003.13208934


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


  average scaling for gradient   0.5369


 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 -86.1979       2 -54.8511       3 -51.9046       4 -55.1935       5 -55.1082
       6 -50.7767       7 -50.6533       8 -52.1066       9 -50.3231      10-103.8499
      11-105.2153      12-104.0714      13-105.2300      14-105.4296      15-103.9741
      16-105.3711      17-106.3093      18-105.7212      19-105.4211      20-105.4984
      21-105.3528      22-104.2934      23-105.4903      24 -85.3697      25 -85.4541
      26 -86.3201      27 -85.2824      28 -85.4311      29 -85.6950      30 -85.2523
      31 -84.2863      32 -87.2537      33 -85.5443      34 -84.5021      35 -85.3693
      36 -85.5443      37 -86.3321      38-126.1066      39-122.9765      40-125.6303
      41-126.5705      42-127.8130      43-125.4953      44-125.4564      45-125.0592
      46-122.4127      47-123.4280      48-127.1529      49-125.4205      50-125.6349
      51-125.5565      52-125.3454      53-124.9405      54-125.2506      55-123.0729
      56-123.3542      57-122.6349      58-125.4179      59-126.5176      60-127.2342
      61-125.3818      62-125.5118      63-125.3849      64-124.6288      65-125.3344
      66-125.0748      67-125.3121      68-125.4656      69-122.6084      70-125.5223
      71-127.6383      72-122.5487      73-126.2899      74-123.8371      75-123.1429
      76-125.0472      77-127.6179      78-126.8579      79-126.7046      80-122.8543
      81-127.0258      82-124.3672      83-122.6119      84-125.9900      85-123.6887
      86-125.4252      87-125.8591      88-125.3713      89-125.5483      90-124.3853
      91-125.5168      92-123.7602      93-123.1292      94-126.7676      95-127.1355
      96-125.4656      97-125.4183      98-124.3649      99-124.9197     100-126.1217
     101-125.0452     102-126.9231     103-126.8602     104-127.1179     105-122.3817
     106-123.8959     107-125.6253     108-124.8360     109-123.3014
 
 
 
 E-fermi :   1.4075     XC(G=0):  -6.7439     alpha+bet : -6.1830

 Fermi energy:         1.4074903275

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1464      1.00000
      2    -141.0673      1.00000
      3    -140.8059      1.00000
      4    -138.0388      1.00000
      5    -137.8295      1.00000
      6    -136.7107      1.00000
      7    -136.5784      1.00000
      8    -136.2515      1.00000
      9    -113.5634      1.00000
     10    -107.1320      1.00000
     11    -106.5458      1.00000
     12    -106.3233      1.00000
     13    -106.3143      1.00000
     14    -106.2539      1.00000
     15    -106.2440      1.00000
     16    -106.1924      1.00000
     17    -106.1736      1.00000
     18    -106.0520      1.00000
     19    -106.0366      1.00000
     20    -105.1153      1.00000
     21    -104.8971      1.00000
     22    -104.7981      1.00000
     23    -104.6723      1.00000
     24     -95.3916      1.00000
     25     -95.3615      1.00000
     26     -95.3422      1.00000
     27     -95.3099      1.00000
     28     -95.2940      1.00000
     29     -95.2625      1.00000
     30     -95.0537      1.00000
     31     -95.0181      1.00000
     32     -95.0012      1.00000
     33     -92.3325      1.00000
     34     -92.2227      1.00000
     35     -92.2097      1.00000
     36     -92.1238      1.00000
     37     -92.0115      1.00000
     38     -91.9929      1.00000
     39     -90.9341      1.00000
     40     -90.9269      1.00000
     41     -90.9142      1.00000
     42     -90.8240      1.00000
     43     -90.7933      1.00000
     44     -90.7629      1.00000
     45     -90.4771      1.00000
     46     -90.4681      1.00000
     47     -90.4567      1.00000
     48     -69.5198      1.00000
     49     -69.4641      1.00000
     50     -69.4332      1.00000
     51     -66.9014      1.00000
     52     -66.8557      1.00000
     53     -66.8263      1.00000
     54     -66.2982      1.00000
     55     -66.2849      1.00000
     56     -66.2392      1.00000
     57     -66.0969      1.00000
     58     -66.0701      1.00000
     59     -66.0543      1.00000
     60     -66.0517      1.00000
     61     -66.0081      1.00000
     62     -66.0045      1.00000
     63     -66.0038      1.00000
     64     -66.0004      1.00000
     65     -65.9976      1.00000
     66     -65.9805      1.00000
     67     -65.9665      1.00000
     68     -65.9453      1.00000
     69     -65.9398      1.00000
     70     -65.9276      1.00000
     71     -65.9232      1.00000
     72     -65.9225      1.00000
     73     -65.8745      1.00000
     74     -65.8426      1.00000
     75     -65.8070      1.00000
     76     -65.8048      1.00000
     77     -65.7811      1.00000
     78     -65.7794      1.00000
     79     -65.7553      1.00000
     80     -65.7096      1.00000
     81     -64.8937      1.00000
     82     -64.8547      1.00000
     83     -64.7816      1.00000
     84     -64.6762      1.00000
     85     -64.6339      1.00000
     86     -64.5730      1.00000
     87     -64.5631      1.00000
     88     -64.5241      1.00000
     89     -64.4793      1.00000
     90     -64.4428      1.00000
     91     -64.4072      1.00000
     92     -64.3516      1.00000
     93     -26.5886      1.00000
     94     -25.9332      1.00000
     95     -25.7864      1.00000
     96     -25.3067      1.00000
     97     -25.0864      1.00000
     98     -25.0188      1.00000
     99     -25.0016      1.00000
    100     -24.8568      1.00000
    101     -24.7589      1.00000
    102     -24.7119      1.00000
    103     -24.5491      1.00000
    104     -24.5014      1.00000
    105     -24.3860      1.00000
    106     -24.2152      1.00000
    107     -23.8789      1.00000
    108     -23.8451      1.00000
    109     -23.7866      1.00000
    110     -23.6936      1.00000
    111     -23.4019      1.00000
    112     -23.2126      1.00000
    113     -23.1585      1.00000
    114     -23.1111      1.00000
    115     -23.0574      1.00000
    116     -23.0492      1.00000
    117     -23.0175      1.00000
    118     -22.9889      1.00000
    119     -22.8589      1.00000
    120     -22.7900      1.00000
    121     -22.7362      1.00000
    122     -22.6453      1.00000
    123     -22.5058      1.00000
    124     -22.3982      1.00000
    125     -22.2917      1.00000
    126     -22.2490      1.00000
    127     -22.2207      1.00000
    128     -22.1607      1.00000
    129     -22.1130      1.00000
    130     -22.1110      1.00000
    131     -22.0828      1.00000
    132     -22.0618      1.00000
    133     -22.0228      1.00000
    134     -22.0012      1.00000
    135     -21.9816      1.00000
    136     -21.9707      1.00000
    137     -21.9314      1.00000
    138     -21.8003      1.00000
    139     -21.7766      1.00000
    140     -21.7335      1.00000
    141     -21.5598      1.00000
    142     -21.4774      1.00000
    143     -21.3959      1.00000
    144     -21.2345      1.00000
    145     -21.1659      1.00000
    146     -21.0243      1.00000
    147     -20.8616      1.00000
    148     -20.7720      1.00000
    149     -20.4078      1.00000
    150     -20.3566      1.00000
    151     -19.9990      1.00000
    152     -19.9964      1.00000
    153     -19.9576      1.00000
    154     -19.8444      1.00000
    155     -19.5894      1.00000
    156     -19.3114      1.00000
    157     -19.2954      1.00000
    158     -19.1346      1.00000
    159     -19.0185      1.00000
    160     -18.9297      1.00000
    161     -18.8777      1.00000
    162     -18.8419      1.00000
    163     -18.6374      1.00000
    164     -18.4819      1.00000
    165     -15.0832      1.00000
    166     -14.3928      1.00000
    167     -14.0211      1.00000
    168     -13.8423      1.00000
    169     -13.3218      1.00000
    170     -12.8867      1.00000
    171     -12.8340      1.00000
    172     -12.6204      1.00000
    173     -12.4881      1.00000
    174     -12.3089      1.00000
    175     -12.0860      1.00000
    176     -11.9364      1.00000
    177     -11.6164      1.00000
    178     -11.5116      1.00000
    179     -11.3748      1.00000
    180     -11.3204      1.00000
    181     -11.0411      1.00000
    182     -10.9048      1.00000
    183     -10.8284      1.00000
    184     -10.6765      1.00000
    185     -10.6066      1.00000
    186     -10.5033      1.00000
    187     -10.3395      1.00000
    188     -10.2459      1.00000
    189     -10.1906      1.00000
    190     -10.0947      1.00000
    191      -9.9866      1.00000
    192      -9.8653      1.00000
    193      -9.8353      1.00000
    194      -9.6690      1.00000
    195      -9.5751      1.00000
    196      -9.5018      1.00000
    197      -9.3976      1.00000
    198      -9.3588      1.00000
    199      -9.2994      1.00000
    200      -9.1659      1.00000
    201      -9.0659      1.00000
    202      -8.9990      1.00000
    203      -8.9982      1.00000
    204      -8.9496      1.00000
    205      -8.8756      1.00000
    206      -8.8583      1.00000
    207      -8.8305      1.00000
    208      -8.7854      1.00000
    209      -8.7133      1.00000
    210      -8.6705      1.00000
    211      -8.6530      1.00000
    212      -8.5307      1.00000
    213      -8.4883      1.00000
    214      -8.4541      1.00000
    215      -8.3348      1.00000
    216      -8.2788      1.00000
    217      -8.2558      1.00000
    218      -8.1401      1.00000
    219      -8.0433      1.00000
    220      -8.0201      1.00000
    221      -7.9508      1.00000
    222      -7.8207      1.00000
    223      -7.7702      1.00000
    224      -7.7023      1.00000
    225      -7.6918      1.00000
    226      -7.6469      1.00000
    227      -7.6006      1.00000
    228      -7.5415      1.00000
    229      -7.4822      1.00000
    230      -7.4431      1.00000
    231      -7.4122      1.00000
    232      -7.3910      1.00000
    233      -7.3497      1.00000
    234      -7.2859      1.00000
    235      -7.0928      1.00000
    236      -7.0269      1.00000
    237      -6.9674      1.00000
    238      -6.9187      1.00000
    239      -6.8612      1.00000
    240      -6.7705      1.00000
    241      -6.7213      1.00000
    242      -6.6671      1.00000
    243      -6.6067      1.00000
    244      -6.5862      1.00000
    245      -6.5230      1.00000
    246      -6.5133      1.00000
    247      -6.4504      1.00000
    248      -6.4235      1.00000
    249      -6.3826      1.00000
    250      -6.3518      1.00000
    251      -6.3096      1.00000
    252      -6.2854      1.00000
    253      -6.2543      1.00000
    254      -6.2229      1.00000
    255      -6.2099      1.00000
    256      -6.1661      1.00000
    257      -6.1388      1.00000
    258      -6.1189      1.00000
    259      -6.0682      1.00000
    260      -6.0344      1.00000
    261      -6.0146      1.00000
    262      -5.9935      1.00000
    263      -5.9600      1.00000
    264      -5.9312      1.00000
    265      -5.9140      1.00000
    266      -5.8780      1.00000
    267      -5.8650      1.00000
    268      -5.8260      1.00000
    269      -5.8133      1.00000
    270      -5.8061      1.00000
    271      -5.7806      1.00000
    272      -5.7373      1.00000
    273      -5.6947      1.00000
    274      -5.6453      1.00000
    275      -5.6282      1.00000
    276      -5.6057      1.00000
    277      -5.6026      1.00000
    278      -5.5956      1.00000
    279      -5.5725      1.00000
    280      -5.5366      1.00000
    281      -5.5197      1.00000
    282      -5.4890      1.00000
    283      -5.4512      1.00000
    284      -5.4322      1.00000
    285      -5.4139      1.00000
    286      -5.3803      1.00000
    287      -5.3513      1.00000
    288      -5.3362      1.00000
    289      -5.3143      1.00000
    290      -5.2979      1.00000
    291      -5.2478      1.00000
    292      -5.2327      1.00000
    293      -5.2180      1.00000
    294      -5.1769      1.00000
    295      -5.1330      1.00000
    296      -5.1062      1.00000
    297      -5.0647      1.00000
    298      -5.0418      1.00000
    299      -5.0203      1.00000
    300      -4.9864      1.00000
    301      -4.9176      1.00000
    302      -4.8951      1.00000
    303      -4.8440      1.00000
    304      -4.8193      1.00000
    305      -4.7604      1.00000
    306      -4.7414      1.00000
    307      -4.7008      1.00000
    308      -4.6657      1.00000
    309      -4.6221      1.00000
    310      -4.5928      1.00000
    311      -4.5604      1.00000
    312      -4.5248      1.00000
    313      -4.4682      1.00000
    314      -4.4658      1.00000
    315      -4.3842      1.00000
    316      -4.3677      1.00000
    317      -4.3263      1.00000
    318      -4.3134      1.00000
    319      -4.2648      1.00000
    320      -4.2539      1.00000
    321      -4.2313      1.00000
    322      -4.2237      1.00000
    323      -4.1251      1.00000
    324      -4.0681      1.00000
    325      -4.0618      1.00000
    326      -4.0382      1.00000
    327      -4.0192      1.00000
    328      -3.9535      1.00000
    329      -3.9212      1.00000
    330      -3.9098      1.00000
    331      -3.8977      1.00000
    332      -3.8756      1.00000
    333      -3.8464      1.00000
    334      -3.8066      1.00000
    335      -3.7558      1.00000
    336      -3.7469      1.00000
    337      -3.7230      1.00000
    338      -3.7164      1.00000
    339      -3.7060      1.00000
    340      -3.6629      1.00000
    341      -3.6493      1.00000
    342      -3.5901      1.00000
    343      -3.5486      1.00000
    344      -3.5337      1.00000
    345      -3.4541      1.00000
    346      -3.3680      1.00000
    347      -3.3284      1.00000
    348      -3.3043      1.00000
    349      -3.2725      1.00000
    350      -3.2481      1.00000
    351      -3.2176      1.00000
    352      -3.1728      1.00000
    353      -3.1658      1.00000
    354      -3.0877      1.00000
    355      -3.0608      1.00000
    356      -3.0099      1.00000
    357      -2.9430      1.00000
    358      -2.9287      1.00000
    359      -2.8918      1.00000
    360      -2.8496      1.00000
    361      -2.8283      1.00000
    362      -2.7945      1.00000
    363      -2.7635      1.00000
    364      -2.7000      1.00000
    365      -2.6295      1.00000
    366      -2.5385      1.00000
    367      -2.5066      1.00000
    368      -2.4307      1.00000
    369      -2.3648      1.00000
    370      -2.2910      1.00000
    371      -2.1870      1.00000
    372      -1.9140      1.00000
    373      -1.8232      1.00000
    374      -1.8208      1.00000
    375      -1.7162      1.00000
    376      -1.6634      1.00000
    377      -1.5301      1.00000
    378      -1.4892      1.00000
    379      -1.3616      1.00000
    380      -1.1144      1.00000
    381      -0.1292      1.00000
    382      -0.1130      1.00000
    383      -0.0948      1.00000
    384      -0.0796      1.00000
    385      -0.0396      1.00000
    386       0.8888      1.00000
    387       3.1480      0.00000
    388       4.0661      0.00000
    389       4.1415      0.00000
    390       4.4165      0.00000
    391       4.4501      0.00000
    392       4.5002      0.00000
    393       4.7591      0.00000
    394       4.8167      0.00000
    395       4.9335      0.00000
    396       5.0894      0.00000
    397       5.1264      0.00000
    398       5.2416      0.00000
    399       5.2520      0.00000
    400       5.4016      0.00000
    401       5.4544      0.00000
    402       5.4728      0.00000
    403       5.5716      0.00000
    404       5.6275      0.00000
    405       5.6877      0.00000
    406       5.7209      0.00000
    407       5.7542      0.00000
    408       5.7794      0.00000
    409       5.9178      0.00000
    410       5.9609      0.00000
    411       6.0121      0.00000
    412       6.0269      0.00000
    413       6.0414      0.00000
    414       6.0970      0.00000
    415       6.1452      0.00000
    416       6.1969      0.00000
    417       6.2357      0.00000
    418       6.3004      0.00000
    419       6.3602      0.00000
    420       6.3967      0.00000
    421       6.4281      0.00000
    422       6.5148      0.00000
    423       6.5332      0.00000
    424       6.5390      0.00000
    425       6.6453      0.00000
    426       6.7164      0.00000
    427       6.7512      0.00000
    428       6.7691      0.00000
    429       6.8081      0.00000
    430       6.8672      0.00000
    431       6.9141      0.00000
    432       6.9347      0.00000
    433       6.9528      0.00000
    434       7.0290      0.00000
    435       7.0425      0.00000
    436       7.0666      0.00000
    437       7.0990      0.00000
    438       7.1441      0.00000
    439       7.1835      0.00000
    440       7.2159      0.00000
    441       7.2408      0.00000
    442       7.2829      0.00000
    443       7.3142      0.00000
    444       7.3566      0.00000
    445       7.4002      0.00000
    446       7.4399      0.00000
    447       7.4465      0.00000
    448       7.4664      0.00000
    449       7.4928      0.00000
    450       7.5387      0.00000
    451       7.5774      0.00000
    452       7.5846      0.00000
    453       7.6293      0.00000
    454       7.6397      0.00000
    455       7.6636      0.00000
    456       7.7016      0.00000
    457       7.7406      0.00000
    458       7.7586      0.00000
    459       7.7759      0.00000
    460       7.7904      0.00000
    461       7.8166      0.00000
    462       7.8472      0.00000
    463       7.8812      0.00000
    464       7.9202      0.00000
    465       7.9546      0.00000
    466       7.9821      0.00000
    467       7.9979      0.00000
    468       8.0252      0.00000
    469       8.0830      0.00000
    470       8.1093      0.00000
    471       8.1161      0.00000
    472       8.1321      0.00000
    473       8.1677      0.00000
    474       8.2011      0.00000
    475       8.2165      0.00000
    476       8.2411      0.00000
    477       8.2747      0.00000
    478       8.3286      0.00000
    479       8.3554      0.00000
    480       8.3645      0.00000
    481       8.3894      0.00000
    482       8.4308      0.00000
    483       8.4799      0.00000
    484       8.5162      0.00000
    485       8.5404      0.00000
    486       8.5720      0.00000
    487       8.5887      0.00000
    488       8.6068      0.00000
    489       8.6256      0.00000
    490       8.6696      0.00000
    491       8.7093      0.00000
    492       8.7427      0.00000
    493       8.7801      0.00000
    494       8.8362      0.00000
    495       8.8701      0.00000
    496       8.8985      0.00000
    497       8.9269      0.00000
    498       8.9811      0.00000
    499       8.9925      0.00000
    500       9.0505      0.00000
    501       9.0745      0.00000
    502       9.1095      0.00000
    503       9.1186      0.00000
    504       9.1745      0.00000
    505       9.2503      0.00000
    506       9.2600      0.00000
    507       9.2892      0.00000
    508       9.3141      0.00000
    509       9.3465      0.00000
    510       9.4248      0.00000
    511       9.4485      0.00000
    512       9.4696      0.00000
    513       9.4987      0.00000
    514       9.5186      0.00000
    515       9.5774      0.00000
    516       9.5968      0.00000
    517       9.6558      0.00000
    518       9.6752      0.00000
    519       9.7122      0.00000
    520       9.7336      0.00000
 Fermi energy:         1.4074903275

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1464      1.00000
      2    -141.0668      1.00000
      3    -140.8053      1.00000
      4    -138.0389      1.00000
      5    -137.8298      1.00000
      6    -136.7107      1.00000
      7    -136.5784      1.00000
      8    -136.2517      1.00000
      9    -113.4655      1.00000
     10    -107.1320      1.00000
     11    -106.5458      1.00000
     12    -106.3233      1.00000
     13    -106.3143      1.00000
     14    -106.2539      1.00000
     15    -106.2440      1.00000
     16    -106.1924      1.00000
     17    -106.1736      1.00000
     18    -106.0519      1.00000
     19    -106.0366      1.00000
     20    -105.1153      1.00000
     21    -104.8971      1.00000
     22    -104.7981      1.00000
     23    -104.6723      1.00000
     24     -95.3915      1.00000
     25     -95.3615      1.00000
     26     -95.3421      1.00000
     27     -95.3084      1.00000
     28     -95.2935      1.00000
     29     -95.2620      1.00000
     30     -95.0537      1.00000
     31     -95.0184      1.00000
     32     -95.0012      1.00000
     33     -92.3325      1.00000
     34     -92.2227      1.00000
     35     -92.2097      1.00000
     36     -92.1238      1.00000
     37     -92.0114      1.00000
     38     -91.9926      1.00000
     39     -90.9341      1.00000
     40     -90.9269      1.00000
     41     -90.9142      1.00000
     42     -90.8240      1.00000
     43     -90.7933      1.00000
     44     -90.7629      1.00000
     45     -90.4772      1.00000
     46     -90.4681      1.00000
     47     -90.4565      1.00000
     48     -69.4009      1.00000
     49     -69.3459      1.00000
     50     -69.3426      1.00000
     51     -66.9013      1.00000
     52     -66.8556      1.00000
     53     -66.8263      1.00000
     54     -66.2981      1.00000
     55     -66.2849      1.00000
     56     -66.2391      1.00000
     57     -66.0969      1.00000
     58     -66.0701      1.00000
     59     -66.0543      1.00000
     60     -66.0517      1.00000
     61     -66.0080      1.00000
     62     -66.0045      1.00000
     63     -66.0038      1.00000
     64     -66.0004      1.00000
     65     -65.9976      1.00000
     66     -65.9805      1.00000
     67     -65.9665      1.00000
     68     -65.9453      1.00000
     69     -65.9398      1.00000
     70     -65.9275      1.00000
     71     -65.9232      1.00000
     72     -65.9225      1.00000
     73     -65.8745      1.00000
     74     -65.8426      1.00000
     75     -65.8066      1.00000
     76     -65.8048      1.00000
     77     -65.7810      1.00000
     78     -65.7794      1.00000
     79     -65.7551      1.00000
     80     -65.7096      1.00000
     81     -64.8937      1.00000
     82     -64.8547      1.00000
     83     -64.7816      1.00000
     84     -64.6762      1.00000
     85     -64.6339      1.00000
     86     -64.5730      1.00000
     87     -64.5631      1.00000
     88     -64.5241      1.00000
     89     -64.4793      1.00000
     90     -64.4427      1.00000
     91     -64.4071      1.00000
     92     -64.3516      1.00000
     93     -26.5841      1.00000
     94     -25.9332      1.00000
     95     -25.7857      1.00000
     96     -25.3055      1.00000
     97     -25.0842      1.00000
     98     -25.0128      1.00000
     99     -25.0006      1.00000
    100     -24.8568      1.00000
    101     -24.7503      1.00000
    102     -24.7117      1.00000
    103     -24.5491      1.00000
    104     -24.4970      1.00000
    105     -24.3828      1.00000
    106     -24.2152      1.00000
    107     -23.8772      1.00000
    108     -23.8431      1.00000
    109     -23.7846      1.00000
    110     -23.6725      1.00000
    111     -23.4003      1.00000
    112     -23.2115      1.00000
    113     -23.1585      1.00000
    114     -23.1109      1.00000
    115     -23.0573      1.00000
    116     -23.0485      1.00000
    117     -23.0173      1.00000
    118     -22.9795      1.00000
    119     -22.8461      1.00000
    120     -22.7898      1.00000
    121     -22.7360      1.00000
    122     -22.6453      1.00000
    123     -22.5058      1.00000
    124     -22.3981      1.00000
    125     -22.2909      1.00000
    126     -22.2485      1.00000
    127     -22.2194      1.00000
    128     -22.1584      1.00000
    129     -22.1125      1.00000
    130     -22.1109      1.00000
    131     -22.0825      1.00000
    132     -22.0592      1.00000
    133     -22.0211      1.00000
    134     -22.0008      1.00000
    135     -21.9797      1.00000
    136     -21.9675      1.00000
    137     -21.9310      1.00000
    138     -21.7999      1.00000
    139     -21.7766      1.00000
    140     -21.7336      1.00000
    141     -21.5583      1.00000
    142     -21.4408      1.00000
    143     -21.3835      1.00000
    144     -21.2318      1.00000
    145     -21.1633      1.00000
    146     -21.0184      1.00000
    147     -20.8612      1.00000
    148     -20.7710      1.00000
    149     -20.4078      1.00000
    150     -20.3566      1.00000
    151     -19.9982      1.00000
    152     -19.9958      1.00000
    153     -19.9576      1.00000
    154     -19.8442      1.00000
    155     -19.5892      1.00000
    156     -19.3114      1.00000
    157     -19.2954      1.00000
    158     -19.1345      1.00000
    159     -19.0184      1.00000
    160     -18.9296      1.00000
    161     -18.8776      1.00000
    162     -18.8419      1.00000
    163     -18.6374      1.00000
    164     -18.4818      1.00000
    165     -15.0782      1.00000
    166     -14.3927      1.00000
    167     -14.0199      1.00000
    168     -13.8366      1.00000
    169     -13.3193      1.00000
    170     -12.8844      1.00000
    171     -12.8338      1.00000
    172     -12.6181      1.00000
    173     -12.4819      1.00000
    174     -12.3080      1.00000
    175     -12.0855      1.00000
    176     -11.9334      1.00000
    177     -11.6150      1.00000
    178     -11.5110      1.00000
    179     -11.3726      1.00000
    180     -11.3149      1.00000
    181     -11.0378      1.00000
    182     -10.8966      1.00000
    183     -10.8251      1.00000
    184     -10.6738      1.00000
    185     -10.6037      1.00000
    186     -10.5026      1.00000
    187     -10.3389      1.00000
    188     -10.2453      1.00000
    189     -10.1858      1.00000
    190     -10.0943      1.00000
    191      -9.9856      1.00000
    192      -9.8616      1.00000
    193      -9.8338      1.00000
    194      -9.6677      1.00000
    195      -9.5748      1.00000
    196      -9.5014      1.00000
    197      -9.3966      1.00000
    198      -9.3560      1.00000
    199      -9.2985      1.00000
    200      -9.1646      1.00000
    201      -9.0626      1.00000
    202      -8.9980      1.00000
    203      -8.9970      1.00000
    204      -8.9481      1.00000
    205      -8.8750      1.00000
    206      -8.8567      1.00000
    207      -8.8281      1.00000
    208      -8.7817      1.00000
    209      -8.7115      1.00000
    210      -8.6683      1.00000
    211      -8.6508      1.00000
    212      -8.5301      1.00000
    213      -8.4857      1.00000
    214      -8.4514      1.00000
    215      -8.3342      1.00000
    216      -8.2613      1.00000
    217      -8.2489      1.00000
    218      -8.1372      1.00000
    219      -8.0416      1.00000
    220      -8.0175      1.00000
    221      -7.9484      1.00000
    222      -7.8165      1.00000
    223      -7.7633      1.00000
    224      -7.7006      1.00000
    225      -7.6851      1.00000
    226      -7.6448      1.00000
    227      -7.5978      1.00000
    228      -7.5386      1.00000
    229      -7.4809      1.00000
    230      -7.4423      1.00000
    231      -7.4056      1.00000
    232      -7.3889      1.00000
    233      -7.3427      1.00000
    234      -7.2854      1.00000
    235      -7.0918      1.00000
    236      -7.0245      1.00000
    237      -6.9654      1.00000
    238      -6.9167      1.00000
    239      -6.8593      1.00000
    240      -6.7694      1.00000
    241      -6.7131      1.00000
    242      -6.6650      1.00000
    243      -6.6056      1.00000
    244      -6.5824      1.00000
    245      -6.5207      1.00000
    246      -6.5108      1.00000
    247      -6.4492      1.00000
    248      -6.4207      1.00000
    249      -6.3795      1.00000
    250      -6.3241      1.00000
    251      -6.2893      1.00000
    252      -6.2793      1.00000
    253      -6.2372      1.00000
    254      -6.2190      1.00000
    255      -6.2040      1.00000
    256      -6.1622      1.00000
    257      -6.1331      1.00000
    258      -6.1116      1.00000
    259      -6.0666      1.00000
    260      -6.0285      1.00000
    261      -6.0134      1.00000
    262      -5.9921      1.00000
    263      -5.9565      1.00000
    264      -5.9262      1.00000
    265      -5.9116      1.00000
    266      -5.8743      1.00000
    267      -5.8628      1.00000
    268      -5.8221      1.00000
    269      -5.8127      1.00000
    270      -5.8030      1.00000
    271      -5.7778      1.00000
    272      -5.7364      1.00000
    273      -5.6939      1.00000
    274      -5.6436      1.00000
    275      -5.6274      1.00000
    276      -5.6030      1.00000
    277      -5.6015      1.00000
    278      -5.5930      1.00000
    279      -5.5717      1.00000
    280      -5.5345      1.00000
    281      -5.5162      1.00000
    282      -5.4875      1.00000
    283      -5.4494      1.00000
    284      -5.4316      1.00000
    285      -5.4134      1.00000
    286      -5.3791      1.00000
    287      -5.3502      1.00000
    288      -5.3352      1.00000
    289      -5.3130      1.00000
    290      -5.2953      1.00000
    291      -5.2462      1.00000
    292      -5.2312      1.00000
    293      -5.2169      1.00000
    294      -5.1744      1.00000
    295      -5.1301      1.00000
    296      -5.1000      1.00000
    297      -5.0628      1.00000
    298      -5.0411      1.00000
    299      -5.0183      1.00000
    300      -4.9824      1.00000
    301      -4.9170      1.00000
    302      -4.8931      1.00000
    303      -4.8402      1.00000
    304      -4.8075      1.00000
    305      -4.7578      1.00000
    306      -4.7316      1.00000
    307      -4.6959      1.00000
    308      -4.6641      1.00000
    309      -4.6202      1.00000
    310      -4.5884      1.00000
    311      -4.5599      1.00000
    312      -4.5229      1.00000
    313      -4.4649      1.00000
    314      -4.4631      1.00000
    315      -4.3829      1.00000
    316      -4.3658      1.00000
    317      -4.3238      1.00000
    318      -4.3090      1.00000
    319      -4.2645      1.00000
    320      -4.2526      1.00000
    321      -4.2308      1.00000
    322      -4.2224      1.00000
    323      -4.1247      1.00000
    324      -4.0646      1.00000
    325      -4.0594      1.00000
    326      -4.0332      1.00000
    327      -4.0162      1.00000
    328      -3.9521      1.00000
    329      -3.9192      1.00000
    330      -3.9064      1.00000
    331      -3.8968      1.00000
    332      -3.8747      1.00000
    333      -3.8460      1.00000
    334      -3.8056      1.00000
    335      -3.7552      1.00000
    336      -3.7452      1.00000
    337      -3.7217      1.00000
    338      -3.7138      1.00000
    339      -3.7056      1.00000
    340      -3.6609      1.00000
    341      -3.6487      1.00000
    342      -3.5891      1.00000
    343      -3.5481      1.00000
    344      -3.5323      1.00000
    345      -3.4532      1.00000
    346      -3.3678      1.00000
    347      -3.3282      1.00000
    348      -3.3036      1.00000
    349      -3.2720      1.00000
    350      -3.2378      1.00000
    351      -3.2165      1.00000
    352      -3.1699      1.00000
    353      -3.1633      1.00000
    354      -3.0812      1.00000
    355      -3.0563      1.00000
    356      -3.0050      1.00000
    357      -2.9415      1.00000
    358      -2.9277      1.00000
    359      -2.8914      1.00000
    360      -2.8493      1.00000
    361      -2.8274      1.00000
    362      -2.7936      1.00000
    363      -2.7604      1.00000
    364      -2.6973      1.00000
    365      -2.6279      1.00000
    366      -2.5382      1.00000
    367      -2.5062      1.00000
    368      -2.4303      1.00000
    369      -2.3646      1.00000
    370      -2.2902      1.00000
    371      -2.1868      1.00000
    372      -1.9140      1.00000
    373      -1.8232      1.00000
    374      -1.8207      1.00000
    375      -1.7154      1.00000
    376      -1.6633      1.00000
    377      -1.5300      1.00000
    378      -1.4891      1.00000
    379      -1.3615      1.00000
    380      -1.1141      1.00000
    381       0.0534      1.00000
    382       0.0602      1.00000
    383       0.0753      1.00000
    384       0.0887      1.00000
    385       0.3425      1.00000
    386       2.3633      0.00000
    387       3.2356      0.00000
    388       4.1356      0.00000
    389       4.2155      0.00000
    390       4.4409      0.00000
    391       4.5277      0.00000
    392       4.6451      0.00000
    393       4.8232      0.00000
    394       4.8506      0.00000
    395       5.0195      0.00000
    396       5.1708      0.00000
    397       5.2188      0.00000
    398       5.2732      0.00000
    399       5.3273      0.00000
    400       5.4339      0.00000
    401       5.4865      0.00000
    402       5.4984      0.00000
    403       5.6168      0.00000
    404       5.6497      0.00000
    405       5.7128      0.00000
    406       5.7832      0.00000
    407       5.7914      0.00000
    408       5.8137      0.00000
    409       5.9725      0.00000
    410       5.9871      0.00000
    411       6.0187      0.00000
    412       6.0449      0.00000
    413       6.0830      0.00000
    414       6.1457      0.00000
    415       6.1598      0.00000
    416       6.2193      0.00000
    417       6.2773      0.00000
    418       6.3117      0.00000
    419       6.3865      0.00000
    420       6.4241      0.00000
    421       6.4409      0.00000
    422       6.5350      0.00000
    423       6.5427      0.00000
    424       6.5924      0.00000
    425       6.6544      0.00000
    426       6.7224      0.00000
    427       6.7693      0.00000
    428       6.7942      0.00000
    429       6.8171      0.00000
    430       6.8939      0.00000
    431       6.9267      0.00000
    432       6.9436      0.00000
    433       6.9950      0.00000
    434       7.0445      0.00000
    435       7.0524      0.00000
    436       7.0785      0.00000
    437       7.1192      0.00000
    438       7.1746      0.00000
    439       7.1974      0.00000
    440       7.2322      0.00000
    441       7.2565      0.00000
    442       7.2920      0.00000
    443       7.3255      0.00000
    444       7.3619      0.00000
    445       7.4161      0.00000
    446       7.4507      0.00000
    447       7.4585      0.00000
    448       7.4801      0.00000
    449       7.5081      0.00000
    450       7.5426      0.00000
    451       7.5874      0.00000
    452       7.5911      0.00000
    453       7.6363      0.00000
    454       7.6491      0.00000
    455       7.6853      0.00000
    456       7.7138      0.00000
    457       7.7479      0.00000
    458       7.7723      0.00000
    459       7.7935      0.00000
    460       7.8017      0.00000
    461       7.8322      0.00000
    462       7.8538      0.00000
    463       7.8952      0.00000
    464       7.9338      0.00000
    465       7.9708      0.00000
    466       7.9975      0.00000
    467       8.0094      0.00000
    468       8.0343      0.00000
    469       8.0927      0.00000
    470       8.1157      0.00000
    471       8.1275      0.00000
    472       8.1411      0.00000
    473       8.1764      0.00000
    474       8.2102      0.00000
    475       8.2207      0.00000
    476       8.2599      0.00000
    477       8.2816      0.00000
    478       8.3378      0.00000
    479       8.3647      0.00000
    480       8.3737      0.00000
    481       8.4124      0.00000
    482       8.4378      0.00000
    483       8.4924      0.00000
    484       8.5265      0.00000
    485       8.5566      0.00000
    486       8.5771      0.00000
    487       8.5981      0.00000
    488       8.6138      0.00000
    489       8.6332      0.00000
    490       8.6839      0.00000
    491       8.7151      0.00000
    492       8.7526      0.00000
    493       8.7952      0.00000
    494       8.8563      0.00000
    495       8.8849      0.00000
    496       8.9074      0.00000
    497       8.9465      0.00000
    498       8.9875      0.00000
    499       8.9976      0.00000
    500       9.0530      0.00000
    501       9.0854      0.00000
    502       9.1172      0.00000
    503       9.1324      0.00000
    504       9.1975      0.00000
    505       9.2572      0.00000
    506       9.2665      0.00000
    507       9.3036      0.00000
    508       9.3230      0.00000
    509       9.3588      0.00000
    510       9.4412      0.00000
    511       9.4528      0.00000
    512       9.4869      0.00000
    513       9.5053      0.00000
    514       9.5250      0.00000
    515       9.5828      0.00000
    516       9.6098      0.00000
    517       9.6633      0.00000
    518       9.6885      0.00000
    519       9.7252      0.00000
    520       9.7713      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
-79.965  15.975 -16.257  -0.004   0.007  -0.010  -0.002   0.007
 15.975   3.731  -6.565  -0.001  -0.010   0.002  -0.002  -0.011
-16.257  -6.565  15.479   0.001   0.013  -0.003  -0.003   0.004
 -0.004  -0.001   0.001 -72.974   0.004  -0.013 -63.628   0.004
  0.007  -0.010   0.013   0.004 -72.942  -0.003   0.004 -63.598
 -0.010   0.002  -0.003  -0.013  -0.003 -72.986  -0.011  -0.003
 -0.002  -0.002  -0.003 -63.628   0.004  -0.011 -55.533   0.004
  0.007  -0.011   0.004   0.004 -63.598  -0.003   0.004 -55.506
 -0.009   0.001  -0.004  -0.011  -0.003 -63.639  -0.009  -0.002
  0.011   0.006  -0.029   8.751  -0.008  -0.009   5.161  -0.010
  0.046   0.020  -0.063  -0.008   8.746  -0.006  -0.010   5.139
 -0.002   0.002  -0.014  -0.009  -0.006   8.745  -0.008  -0.004
 -0.014   0.004  -0.007  -0.007  -0.002   0.001  -0.006  -0.002
  0.006   0.004  -0.000   0.017   0.002  -0.002   0.014   0.001
  0.029   0.004   0.045  -0.001   0.019   0.004  -0.001   0.011
 -0.004   0.002  -0.012  -0.002  -0.006   0.015  -0.002  -0.004
 -0.007   0.001  -0.002  -0.002  -0.001  -0.006  -0.002  -0.001
  0.014  -0.003   0.002   0.004   0.000  -0.003   0.003   0.000
  0.007  -0.001  -0.022  -0.014  -0.007   0.000  -0.016  -0.007
  0.013   0.011  -0.105  -0.001  -0.045  -0.000   0.000  -0.038
  0.002  -0.004   0.012   0.000   0.008  -0.014   0.000   0.005
  0.006  -0.001   0.002   0.002   0.000   0.003   0.003   0.000
 -0.013   0.001  -0.002  -0.001   0.001   0.008  -0.000   0.002
 -0.016  -0.010   0.007   0.019   0.012   0.001   0.018   0.013
 -0.038  -0.045   0.022   0.000   0.067  -0.004   0.001   0.067
 -0.002   0.005  -0.000   0.001  -0.008   0.020   0.002  -0.007
 -0.005   0.001  -0.002  -0.004   0.000  -0.000  -0.004   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.000   0.002   0.000   0.001   0.003   0.001   0.001
 -0.002  -0.000   0.008   0.011   0.004   0.001   0.006   0.003
 -0.011  -0.001   0.033  -0.002   0.003   0.002  -0.002  -0.000
  0.002   0.000  -0.007   0.001   0.004   0.010   0.001   0.003
 -0.000  -0.000   0.001  -0.003  -0.001  -0.001  -0.002  -0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000  -0.000
  0.002   0.001  -0.001   0.002   0.000   0.005   0.002   0.000
  0.003   0.002   0.000   0.002  -0.003  -0.006   0.001  -0.003
  0.002   0.003   0.003  -0.030  -0.002  -0.006  -0.030  -0.004
  0.010   0.014   0.004   0.007   0.026  -0.011   0.007   0.015
 -0.003  -0.003   0.001  -0.006  -0.016  -0.030  -0.005  -0.014
  0.001   0.001  -0.001   0.006   0.003   0.004   0.007   0.002
 -0.000   0.000  -0.000  -0.006   0.001   0.003  -0.005   0.001
 pseudopotential strength for first ion, spin component:           2
-79.932  15.944 -16.262  -0.003  -0.017  -0.005  -0.003  -0.017
 15.944   3.753  -6.498  -0.002   0.003  -0.001  -0.002   0.004
-16.262  -6.498  15.869  -0.006  -0.047   0.002  -0.004  -0.027
 -0.003  -0.002  -0.006 -72.891   0.002  -0.000 -63.568   0.003
 -0.017   0.003  -0.047   0.002 -72.899   0.001   0.003 -63.553
 -0.005  -0.001   0.002  -0.000   0.001 -72.891  -0.001  -0.001
 -0.003  -0.002  -0.004 -63.568   0.003  -0.001 -55.485   0.004
 -0.017   0.004  -0.027   0.003 -63.553  -0.001   0.004 -55.458
 -0.005  -0.002   0.000  -0.001  -0.001 -63.568  -0.001  -0.002
  0.004   0.004  -0.000   8.822  -0.016   0.005   5.239  -0.018
 -0.025  -0.002   0.056  -0.016   8.617   0.019  -0.018   5.010
  0.006   0.005  -0.012   0.005   0.019   8.825   0.006   0.021
  0.000  -0.003   0.005  -0.004  -0.001   0.003  -0.004  -0.001
  0.003   0.008  -0.008   0.017  -0.001  -0.001   0.018  -0.001
  0.004   0.062  -0.071  -0.005  -0.009   0.005  -0.005  -0.006
 -0.000  -0.010   0.013  -0.001   0.000   0.015  -0.001   0.000
  0.000  -0.001   0.001  -0.005  -0.001  -0.004  -0.005  -0.001
 -0.003   0.001   0.002   0.000  -0.001  -0.004  -0.001  -0.000
  0.012  -0.004  -0.024  -0.005  -0.001  -0.001  -0.002  -0.002
  0.094  -0.031  -0.147   0.004   0.010  -0.001   0.003   0.008
 -0.015   0.005   0.021  -0.001  -0.002  -0.005  -0.000  -0.002
 -0.001   0.000   0.000   0.004  -0.000   0.000   0.004  -0.000
  0.007   0.003  -0.000   0.005   0.003   0.001   0.006   0.003
 -0.026  -0.014   0.007  -0.034  -0.003   0.003  -0.035  -0.002
 -0.184  -0.084   0.041  -0.001  -0.054  -0.002  -0.001  -0.052
  0.029   0.012  -0.006   0.003   0.006  -0.032   0.003   0.007
  0.002   0.001  -0.000   0.001   0.001   0.004   0.001   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000
 -0.002  -0.000   0.005  -0.004  -0.004   0.004  -0.003  -0.003
 -0.001  -0.001   0.000   0.026   0.011  -0.001   0.019   0.007
 -0.005  -0.003  -0.002  -0.000   0.068  -0.001  -0.000   0.049
  0.001   0.001   0.000  -0.001  -0.014   0.026  -0.001  -0.010
 -0.001  -0.000   0.002  -0.004  -0.001  -0.003  -0.003  -0.001
  0.000   0.000  -0.000   0.002   0.000  -0.001   0.001   0.000
  0.002   0.001   0.001   0.001   0.000   0.002   0.001   0.000
  0.003   0.003   0.001   0.003   0.010  -0.005   0.004   0.010
  0.002  -0.000   0.002  -0.022  -0.022   0.005  -0.035  -0.024
  0.010  -0.003   0.009  -0.003  -0.133   0.011  -0.002  -0.144
 -0.002   0.000  -0.002   0.005   0.032  -0.021   0.004   0.033
  0.001   0.001  -0.000   0.005   0.001   0.001   0.006   0.002
 -0.000  -0.000   0.000  -0.002  -0.001   0.001  -0.003  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000
  0.005   1.101  -0.001  -0.089  -0.131  -0.047   0.096   0.140   0.051  -0.003  -0.006  -0.001   0.009  -0.059  -0.319   0.041
  0.005  -0.001   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.089   0.000   2.041   0.122   0.009  -0.061  -0.131  -0.009   0.003   0.003   0.000  -0.024   0.022  -0.005  -0.022
 -0.001  -0.131   0.003   0.122   2.894  -0.045  -0.131  -0.972   0.048   0.003   0.026  -0.001  -0.008  -0.044  -0.137   0.001
  0.000  -0.047  -0.000   0.009  -0.045   2.034  -0.009   0.048  -0.053   0.000  -0.001   0.003  -0.035  -0.023   0.030   0.007
 -0.000   0.096  -0.000  -0.061  -0.131  -0.009   0.088   0.140   0.010  -0.002  -0.004  -0.000   0.026  -0.025   0.006   0.024
  0.001   0.140  -0.003  -0.131  -0.972   0.048   0.140   1.059  -0.051  -0.004  -0.027   0.001   0.009   0.048   0.149  -0.001
 -0.000   0.051   0.000  -0.009   0.048  -0.053   0.010  -0.051   0.079  -0.000   0.001  -0.002   0.038   0.025  -0.033  -0.008
  0.000  -0.003   0.000   0.003   0.003   0.000  -0.002  -0.004  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.001
  0.001  -0.006   0.000   0.003   0.026  -0.001  -0.004  -0.027   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.004   0.000
  0.000  -0.001  -0.000   0.000  -0.001   0.003  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.001  -0.001   0.001   0.001
  0.000   0.009   0.000  -0.024  -0.008  -0.035   0.026   0.009   0.038  -0.001  -0.000  -0.001   2.000  -0.002   0.005  -0.002
 -0.000  -0.059   0.000   0.022  -0.044  -0.023  -0.025   0.048   0.025   0.002  -0.001  -0.001  -0.002   1.997  -0.017   0.001
 -0.001  -0.319   0.000  -0.005  -0.137   0.030   0.006   0.149  -0.033  -0.000  -0.004   0.001   0.005  -0.017   1.896   0.015
  0.000   0.041   0.000  -0.022   0.001   0.007   0.024  -0.001  -0.008  -0.001   0.000   0.001  -0.002   0.001   0.015   1.999
 -0.000   0.004   0.000   0.009  -0.001  -0.024  -0.010   0.001   0.026  -0.000  -0.000  -0.001  -0.003   0.002   0.003  -0.000
 -0.000   0.002  -0.000  -0.002  -0.002   0.000   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.009   0.001  -0.001  -0.000
 -0.000   0.008   0.000   0.006   0.009   0.001  -0.007  -0.010  -0.001   0.000   0.000   0.000   0.001  -0.011   0.001  -0.001
 -0.001   0.027   0.000   0.008   0.074  -0.004  -0.008  -0.081   0.004   0.000   0.002  -0.000  -0.001   0.001  -0.007  -0.000
  0.000  -0.002  -0.000   0.000  -0.012   0.007   0.000   0.013  -0.009   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.012
 -0.000   0.000  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   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   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000   0.002   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   0.004   0.000   0.001   0.011  -0.001  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.002   0.000   0.002  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.001   0.001
  0.000   0.002   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.007   0.001  -0.000   0.002
  0.000  -0.001  -0.000  -0.010  -0.011  -0.000   0.005   0.009   0.000  -0.000  -0.000  -0.000  -0.001  -0.005   0.000   0.001
  0.002  -0.006  -0.000  -0.003  -0.046   0.001   0.004   0.038  -0.002  -0.000  -0.001   0.000  -0.001  -0.001  -0.006  -0.001
 -0.000   0.001   0.000   0.000   0.008  -0.010   0.000  -0.007   0.005  -0.000   0.000  -0.000   0.000   0.001   0.002  -0.004
  0.000   0.000   0.000   0.001   0.001   0.001  -0.000  -0.001  -0.001   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   0.000   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   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
  0.000  -0.001  -0.000   0.000  -0.005  -0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.000   0.000   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   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000
  0.000   0.638  -0.001  -0.106  -0.483   0.001   0.115   0.527  -0.001  -0.003  -0.015  -0.000  -0.019   0.019   0.254  -0.054
 -0.000  -0.001   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   0.000
  0.000  -0.106   0.000   0.024   0.073   0.004  -0.023  -0.079  -0.004   0.001   0.002   0.000   0.004  -0.071  -0.016   0.003
 -0.001  -0.483   0.001   0.073   0.331   0.003  -0.079  -0.370  -0.002   0.002   0.010   0.000   0.007  -0.021  -0.191   0.025
  0.000   0.001  -0.000   0.004   0.003   0.010  -0.004  -0.002  -0.008   0.000   0.000   0.000  -0.017  -0.003  -0.005  -0.070
 -0.000   0.115  -0.000  -0.023  -0.079  -0.004   0.021   0.087   0.003  -0.001  -0.002  -0.000  -0.005   0.078   0.018  -0.003
  0.001   0.527  -0.001  -0.079  -0.370  -0.002   0.087   0.414   0.000  -0.003  -0.012   0.000  -0.008   0.023   0.208  -0.028
 -0.000  -0.001   0.000  -0.004  -0.002  -0.008   0.003   0.000   0.005  -0.000   0.000  -0.000   0.018   0.004   0.005   0.076
 -0.000  -0.003   0.000   0.001   0.002   0.000  -0.001  -0.003  -0.000   0.000   0.000   0.000   0.000  -0.003  -0.000   0.000
 -0.001  -0.015   0.000   0.002   0.010   0.000  -0.002  -0.012   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.007   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  -0.000  -0.003
 -0.000  -0.019   0.000   0.004   0.007  -0.017  -0.005  -0.008   0.018   0.000   0.000  -0.001  -0.004  -0.001  -0.007  -0.001
  0.000   0.019  -0.000  -0.071  -0.021  -0.003   0.078   0.023   0.004  -0.003  -0.001  -0.000  -0.001  -0.006   0.008  -0.004
  0.001   0.254  -0.002  -0.016  -0.191  -0.005   0.018   0.208   0.005  -0.000  -0.007  -0.000  -0.007   0.008   0.083  -0.019
 -0.000  -0.054   0.000   0.003   0.025  -0.070  -0.003  -0.028   0.076   0.000   0.001  -0.003  -0.001  -0.004  -0.019  -0.004
 -0.000  -0.005   0.000   0.013   0.002   0.001  -0.014  -0.003  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.002   0.000
 -0.000   0.002  -0.000  -0.001  -0.001   0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.001
  0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.010  -0.001   0.000
  0.001  -0.017   0.000   0.002   0.012   0.000  -0.002  -0.012  -0.000   0.000   0.000   0.000   0.001  -0.001  -0.001   0.003
 -0.000   0.005  -0.000  -0.001  -0.003   0.001   0.001   0.004  -0.001  -0.000  -0.000   0.000   0.001   0.000   0.002   0.010
 -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   0.001   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
 -0.001  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -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   0.000  -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   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.000   0.001
  0.000   0.003  -0.000   0.004  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.008   0.002  -0.000
  0.001   0.007  -0.000  -0.001  -0.001   0.001   0.001   0.007  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.013  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.005   0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001   0.008
 -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -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   0.000
  0.000   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   0.000  -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  -0.000  -0.000   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
 -0.000  -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  -0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0065: real time      0.0065
    FORNL :  cpu time      0.2536: real time      0.2542
    STRESS:  cpu time      2.8135: real time      2.8214
    FORCOR:  cpu time      0.4070: real time      0.4079
    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  1006.40624  1006.40624  1006.40624
  Ewald     789.88299 -2353.07729 -4133.18623   642.59833   962.47135  -340.33396
  Hartree 23763.96754 20927.83326 19287.06617   481.87292   970.91628  -360.18444
  E(xc)   -4579.14429 -4579.10708 -4578.15280    -0.52853     0.41083    -0.25907
  Local  -39957.23938-33976.54689-30539.78865 -1121.06218 -1939.25333   699.57563
  n-local   445.81162   430.76805   417.79586     9.23396    -5.74949     1.59336
  augment  3755.85273  3755.64863  3753.67896    -1.16792     0.86017    -0.36788
  Kinetic 14774.56413 14788.01080 14786.07665   -11.07322    10.49723    -0.03638
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10158    -0.06428    -0.10381    -0.12663     0.15305    -0.01274
  in kB       0.07156    -0.04528    -0.07313    -0.08920     0.10781    -0.00898
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2274.47
      direct lattice vectors                 reciprocal lattice vectors
    13.706311450  0.196734353  0.049908910     0.072366542  0.041245421  0.000145180
    -6.681965529 11.724196335 -0.128611514    -0.001217520  0.084609067  0.000845507
     0.051379575 -0.139568528 14.040474778    -0.000268390  0.000628411  0.071229892

  length of vectors
    13.707814154 13.495257832 14.041262451     0.083295391  0.084622051  0.071233169


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.767E+03 0.464E+03 -.108E+04   -.766E+03 -.461E+03 0.109E+04   -.787E+00 -.283E+01 -.774E+01
   -.489E+02 0.233E+03 0.160E+03   0.421E+02 -.232E+03 -.158E+03   0.683E+01 -.109E+01 -.222E+01
   0.229E+02 -.275E+03 -.912E+02   -.244E+02 0.286E+03 0.932E+02   0.144E+01 -.115E+02 -.203E+01
   -.186E+03 -.185E+03 0.127E+03   0.187E+03 0.189E+03 -.126E+03   -.718E+00 -.405E+01 -.774E+00
   0.118E+03 0.857E+02 -.314E+03   -.113E+03 -.868E+02 0.311E+03   -.477E+01 0.106E+01 0.247E+01
   -.600E+02 -.309E+03 -.220E+03   0.578E+02 0.309E+03 0.222E+03   0.216E+01 0.173E+00 -.147E+01
   -.269E+03 -.120E+03 0.211E+03   0.271E+03 0.121E+03 -.213E+03   -.179E+01 -.139E+01 0.142E+01
   -.281E+02 0.349E+03 0.293E+03   0.181E+02 -.342E+03 -.285E+03   0.100E+02 -.782E+01 -.861E+01
   0.187E+02 0.343E+03 0.254E+03   -.174E+02 -.341E+03 -.253E+03   -.124E+01 -.153E+01 -.135E+01
   -.164E+03 -.177E+03 0.227E+03   0.164E+03 0.170E+03 -.230E+03   0.836E+00 0.718E+01 0.279E+01
   0.668E+02 0.297E+03 0.193E+03   -.543E+02 -.299E+03 -.194E+03   -.125E+02 0.161E+01 0.150E+01
   -.200E+03 0.272E+02 -.175E+03   0.208E+03 -.349E+02 0.173E+03   -.785E+01 0.767E+01 0.231E+01
   0.440E+02 -.401E+03 0.116E+03   -.504E+02 0.400E+03 -.116E+03   0.644E+01 0.760E+00 0.495E+00
   0.244E+03 -.883E+02 0.324E+03   -.245E+03 0.901E+02 -.316E+03   0.892E+00 -.172E+01 -.827E+01
   -.213E+03 -.144E+03 0.185E+03   0.213E+03 0.144E+03 -.192E+03   0.875E+00 -.282E+00 0.664E+01
   -.150E+03 0.270E+03 0.322E+03   0.155E+03 -.275E+03 -.324E+03   -.499E+01 0.458E+01 0.122E+01
   -.238E+03 0.889E+02 -.164E+03   0.237E+03 -.906E+02 0.170E+03   0.719E+00 0.165E+01 -.658E+01
   -.274E+03 0.111E+03 -.282E+03   0.274E+03 -.115E+03 0.274E+03   0.470E+00 0.390E+01 0.746E+01
   0.249E+03 -.664E+02 0.205E+03   -.248E+03 0.708E+02 -.193E+03   -.714E+00 -.435E+01 -.118E+02
   0.334E+03 -.144E+03 0.136E+03   -.323E+03 0.142E+03 -.144E+03   -.108E+02 0.248E+01 0.860E+01
   -.364E+02 -.304E+03 -.204E+03   0.258E+02 0.305E+03 0.206E+03   0.106E+02 -.129E+01 -.191E+01
   0.155E+03 0.184E+03 -.159E+03   -.158E+03 -.177E+03 0.164E+03   0.256E+01 -.791E+01 -.478E+01
   0.665E+02 -.274E+03 -.366E+03   -.655E+02 0.272E+03 0.353E+03   -.103E+01 0.269E+01 0.124E+02
   0.118E+03 0.615E+02 -.847E+02   -.119E+03 -.599E+02 0.905E+02   0.193E+01 -.173E+01 -.597E+01
   0.355E+02 0.625E+02 -.147E+03   -.327E+02 -.670E+02 0.144E+03   -.296E+01 0.469E+01 0.283E+01
   -.506E+02 -.130E+03 -.110E+03   0.552E+02 0.130E+03 0.107E+03   -.484E+01 -.714E+00 0.361E+01
   0.843E+02 -.112E+03 0.894E+02   -.881E+02 0.115E+03 -.855E+02   0.394E+01 -.296E+01 -.414E+01
   0.315E+02 -.153E+03 0.143E+03   -.320E+02 0.153E+03 -.149E+03   0.566E+00 -.163E+00 0.612E+01
   -.734E+02 0.689E+02 -.951E+02   0.739E+02 -.680E+02 0.102E+03   -.464E+00 -.990E+00 -.671E+01
   -.655E+02 0.123E+03 -.136E+03   0.615E+02 -.122E+03 0.130E+03   0.418E+01 -.135E+01 0.560E+01
   -.109E+03 0.148E+03 0.176E+00   0.110E+03 -.150E+03 -.239E+01   -.420E+00 0.244E+01 0.232E+01
   0.346E+02 0.943E+02 0.388E+02   -.341E+02 -.949E+02 -.341E+02   -.521E+00 0.660E+00 -.492E+01
   -.103E+03 -.565E+02 0.742E+02   0.100E+03 0.610E+02 -.721E+02   0.303E+01 -.463E+01 -.218E+01
   -.120E+03 -.588E+02 0.117E+03   0.121E+03 0.560E+02 -.117E+03   -.772E+00 0.292E+01 -.240E-01
   0.157E+03 0.175E+02 -.790E+02   -.151E+03 -.228E+02 0.775E+02   -.591E+01 0.560E+01 0.164E+01
   0.613E+02 -.716E+02 0.113E+03   -.594E+02 0.712E+02 -.119E+03   -.199E+01 0.398E+00 0.638E+01
   0.101E+03 0.109E+03 -.363E+02   -.989E+02 -.104E+03 0.381E+02   -.169E+01 -.477E+01 -.188E+01
   -.981E+02 0.233E+03 -.962E+02   0.137E+03 -.232E+03 0.981E+02   -.390E+02 -.165E+01 -.187E+01
   -.234E+03 0.217E+03 -.981E+02   0.252E+03 -.234E+03 0.945E+02   -.186E+02 0.164E+02 0.361E+01
   0.723E+02 -.117E+03 -.276E+03   -.533E+02 0.129E+03 0.298E+03   -.190E+02 -.118E+02 -.221E+02
   -.659E+02 -.246E+03 0.324E+03   0.813E+02 0.251E+03 -.349E+03   -.154E+02 -.573E+01 0.256E+02
   0.199E+03 0.161E+02 0.259E+03   -.206E+03 0.131E+01 -.281E+03   0.751E+01 -.175E+02 0.228E+02
   0.110E+02 -.123E+03 -.346E+03   0.119E+02 0.135E+03 0.368E+03   -.230E+02 -.118E+02 -.227E+02
   -.722E+02 -.103E+03 0.282E+03   0.942E+02 0.844E+02 -.297E+03   -.221E+02 0.191E+02 0.147E+02
   0.101E+03 -.131E+03 -.149E+03   -.718E+02 0.150E+03 0.152E+03   -.296E+02 -.181E+02 -.392E+01
   0.253E+03 -.215E+03 0.195E+03   -.273E+03 0.232E+03 -.196E+03   0.202E+02 -.170E+02 0.119E+01
   0.178E+03 -.186E+03 0.124E+03   -.192E+03 0.207E+03 -.123E+03   0.141E+02 -.213E+02 -.188E+01
   -.207E+03 -.773E+02 -.356E+03   0.211E+03 0.636E+02 0.381E+03   -.352E+01 0.137E+02 -.258E+02
   -.148E+03 -.153E+03 0.362E+03   0.168E+03 0.137E+03 -.382E+03   -.196E+02 0.162E+02 0.206E+02
   0.642E+02 0.101E+03 -.297E+03   -.834E+02 -.829E+02 0.319E+03   0.192E+02 -.180E+02 -.215E+02
   -.597E+02 0.117E+03 0.248E+03   0.347E+02 -.128E+03 -.266E+03   0.251E+02 0.116E+02 0.181E+02
   0.120E+03 0.142E+03 -.414E+03   -.140E+03 -.131E+03 0.443E+03   0.199E+02 -.112E+02 -.293E+02
   -.788E+02 0.346E+02 0.179E+03   0.578E+02 -.383E+02 -.184E+03   0.211E+02 0.371E+01 0.464E+01
   0.805E+02 0.148E+03 0.271E+02   -.959E+02 -.135E+03 -.134E+02   0.155E+02 -.126E+02 -.138E+02
   0.104E+03 0.149E+03 0.440E+03   -.108E+03 -.157E+03 -.465E+03   0.418E+01 0.768E+01 0.246E+02
   -.107E+03 -.845E+02 -.214E+03   0.104E+03 0.829E+02 0.236E+03   0.298E+01 0.163E+01 -.220E+02
   -.836E+02 -.162E+03 -.139E+03   0.804E+02 0.165E+03 0.151E+03   0.321E+01 -.241E+01 -.121E+02
   0.342E+03 0.897E+02 0.170E+03   -.365E+03 -.119E+03 -.175E+03   0.231E+02 0.291E+02 0.434E+01
   -.474E+02 0.465E+03 -.916E+01   0.643E+02 -.493E+03 0.160E+02   -.170E+02 0.280E+02 -.692E+01
   -.340E+03 -.272E+03 0.169E+02   0.350E+03 0.299E+03 -.101E+02   -.100E+02 -.271E+02 -.682E+01
   0.285E+03 0.553E+02 0.326E+02   -.312E+03 -.786E+02 -.303E+02   0.266E+02 0.234E+02 -.228E+01
   -.161E+03 0.316E+03 0.809E+02   0.196E+03 -.330E+03 -.783E+02   -.348E+02 0.144E+02 -.266E+01
   0.389E+03 -.137E+03 -.983E+02   -.414E+03 0.127E+03 0.124E+03   0.246E+02 0.103E+02 -.258E+02
   -.184E+03 0.456E+03 0.121E+02   0.208E+03 -.475E+03 0.489E+01   -.240E+02 0.190E+02 -.171E+02
   0.912E+02 -.379E+03 0.292E+02   -.115E+03 0.393E+03 -.508E+02   0.239E+02 -.138E+02 0.217E+02
   -.392E+03 0.707E+02 0.254E+02   0.419E+03 -.592E+02 -.391E+02   -.273E+02 -.115E+02 0.137E+02
   0.186E+03 -.468E+03 0.164E+02   -.222E+03 0.481E+03 -.171E+02   0.356E+02 -.133E+02 0.745E+00
   0.675E+02 -.358E+03 0.730E+02   -.931E+02 0.376E+03 -.905E+02   0.257E+02 -.178E+02 0.175E+02
   -.348E+03 -.271E+03 -.242E+03   0.363E+03 0.289E+03 0.258E+03   -.154E+02 -.184E+02 -.168E+02
   -.369E+03 0.301E+02 -.753E+02   0.397E+03 -.106E+02 0.665E+02   -.283E+02 -.195E+02 0.876E+01
   0.303E+03 0.200E+03 -.117E+03   -.310E+03 -.229E+03 0.106E+03   0.717E+01 0.296E+02 0.110E+02
   0.958E+02 0.203E+03 0.156E+03   -.966E+02 -.208E+03 -.167E+03   0.802E+00 0.471E+01 0.106E+02
   0.513E+02 0.215E+03 0.150E+03   -.726E+02 -.208E+03 -.145E+03   0.215E+02 -.726E+01 -.507E+01
   -.394E+02 -.288E+03 -.164E+03   0.485E+02 0.296E+03 0.173E+03   -.906E+01 -.824E+01 -.874E+01
   -.840E+02 -.336E+03 -.369E+03   0.860E+02 0.352E+03 0.388E+03   -.204E+01 -.154E+02 -.189E+02
   0.197E+03 0.173E+03 -.306E+03   -.225E+03 -.156E+03 0.328E+03   0.282E+02 -.168E+02 -.219E+02
   -.116E+03 0.145E+03 0.303E+03   0.104E+03 -.153E+03 -.332E+03   0.125E+02 0.832E+01 0.286E+02
   -.509E+02 -.230E+03 0.369E+03   0.577E+02 0.229E+03 -.400E+03   -.690E+01 0.846E+00 0.309E+02
   -.179E+02 0.204E+03 -.466E+03   0.104E+02 -.204E+03 0.497E+03   0.759E+01 0.234E-01 -.309E+02
   0.754E+02 0.411E+03 0.295E+03   -.767E+02 -.430E+03 -.306E+03   0.136E+01 0.196E+02 0.112E+02
   0.194E+03 0.113E+03 -.259E+03   -.208E+03 -.123E+03 0.290E+03   0.148E+02 0.966E+01 -.311E+02
   -.117E+03 -.125E+03 0.383E+03   0.132E+03 0.104E+03 -.409E+03   -.152E+02 0.214E+02 0.256E+02
   -.342E+03 -.810E+02 0.449E+03   0.360E+03 0.814E+02 -.473E+03   -.184E+02 -.473E+00 0.241E+02
   0.238E+02 -.174E+03 -.401E+03   0.106E+01 0.181E+03 0.429E+03   -.249E+02 -.637E+01 -.281E+02
   0.548E+02 0.317E+03 0.464E+03   -.616E+02 -.332E+03 -.487E+03   0.687E+01 0.148E+02 0.237E+02
   0.145E+03 -.302E+02 0.281E+03   -.135E+03 0.528E+02 -.298E+03   -.101E+02 -.227E+02 0.168E+02
   -.132E+03 -.397E+01 -.321E+03   0.122E+03 -.158E+02 0.341E+03   0.981E+01 0.198E+02 -.206E+02
   0.204E+03 -.950E+02 0.345E+03   -.201E+03 0.121E+03 -.366E+03   -.278E+01 -.258E+02 0.210E+02
   0.701E+02 0.441E+02 0.329E+03   -.511E+02 -.247E+02 -.342E+03   -.191E+02 -.195E+02 0.129E+02
   -.890E+02 0.532E+02 -.248E+03   0.720E+02 -.729E+02 0.266E+03   0.170E+02 0.197E+02 -.184E+02
   -.211E+03 0.935E+02 -.313E+03   0.211E+03 -.120E+03 0.327E+03   0.744E+00 0.269E+02 -.144E+02
   0.345E+03 -.371E+03 0.163E+03   -.366E+03 0.388E+03 -.171E+03   0.207E+02 -.172E+02 0.825E+01
   0.184E+03 -.434E+03 0.482E+02   -.192E+03 0.455E+03 -.511E+02   0.802E+01 -.218E+02 0.294E+01
   0.645E+02 0.192E+03 -.199E+03   -.600E+02 -.195E+03 0.194E+03   -.459E+01 0.290E+01 0.497E+01
   -.216E+03 0.721E+00 -.210E+03   0.222E+03 -.115E+01 0.206E+03   -.603E+01 0.444E+00 0.407E+01
   -.116E+02 0.151E+03 -.982E+02   0.934E+01 -.146E+03 0.722E+02   0.228E+01 -.451E+01 0.260E+02
   0.308E+03 0.239E+03 -.658E+02   -.330E+03 -.254E+03 0.439E+02   0.217E+02 0.151E+02 0.220E+02
   -.304E+03 -.368E+02 0.241E+02   0.319E+03 0.481E+02 -.507E+02   -.143E+02 -.113E+02 0.267E+02
   -.309E+03 -.437E+02 -.548E+02   0.326E+03 0.570E+02 0.263E+02   -.163E+02 -.134E+02 0.285E+02
   0.128E+03 -.253E+03 -.631E+02   -.136E+03 0.262E+03 0.358E+02   0.770E+01 -.893E+01 0.275E+02
   0.327E+03 0.383E+02 0.237E+02   -.344E+03 -.502E+02 0.431E+01   0.171E+02 0.119E+02 -.281E+02
   -.118E+03 0.239E+03 0.990E+00   0.123E+03 -.250E+03 0.266E+02   -.560E+01 0.114E+02 -.277E+02
   0.119E+03 -.150E+03 0.179E+03   -.121E+03 0.156E+03 -.176E+03   0.184E+01 -.555E+01 -.368E+01
   0.306E+03 0.398E+02 0.364E+02   -.336E+03 -.495E+02 -.416E+02   0.303E+02 0.972E+01 0.520E+01
   -.311E+03 0.382E+03 -.625E+02   0.326E+03 -.401E+03 0.697E+02   -.158E+02 0.189E+02 -.728E+01
   -.174E+03 0.472E+03 -.668E+02   0.181E+03 -.496E+03 0.728E+02   -.648E+01 0.237E+02 -.593E+01
   -.188E+03 -.193E+03 0.653E+02   0.200E+03 0.195E+03 -.400E+02   -.122E+02 -.152E+01 -.253E+02
   -.268E+03 -.278E+03 0.164E+03   0.288E+03 0.291E+03 -.144E+03   -.206E+02 -.129E+02 -.200E+02
   0.446E+02 -.187E+02 -.115E+03   -.539E+02 0.800E+01 0.118E+03   0.937E+01 0.107E+02 -.326E+01
 -----------------------------------------------------------------------------------------------
   0.690E+01 0.874E+01 0.696E+01   0.789E-12 0.984E-12 -.348E-11   -.604E+01 -.839E+01 -.739E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.99891      1.50558      4.34293        -0.048374     -0.016574      0.003427
     -1.38560      5.18277      7.62066        -0.003362     -0.005028     -0.005871
     12.13004      2.88299      1.44945         0.021078      0.017928     -0.005263
      3.11214      7.80670      7.75733         0.001143      0.005168      0.002958
      3.95339      3.93831      6.14722         0.018705     -0.002203     -0.013316
     -1.29504     10.42055     10.77212        -0.003148      0.002440      0.001321
      8.45488      6.69218      3.08521         0.002191      0.013804      0.008002
      8.35657      1.47198      3.09635         0.010358      0.022474      0.003566
      8.58603      9.01276     12.66955         0.007517     -0.006680      0.015360
     -3.80322     11.45607     12.55641        -0.004360     -0.006884     -0.006455
      5.52703      8.81198     12.50624         0.008879     -0.005447      0.009550
      8.50471      9.23686      1.65452        -0.005793     -0.001343      0.014927
      1.62622      2.83690      1.54283         0.003980     -0.001282     -0.002546
     -1.40174      2.60437     12.46791         0.001428      0.009034     -0.002648
      9.84695      4.15767      3.21833        -0.004505     -0.004567     -0.012033
      5.40366      1.36848      2.96017         0.013338      0.007405     -0.000031
      1.63946      5.07670     10.87217        -0.008006     -0.006478      0.000899
      8.56325      1.25322      6.13286        -0.016196      0.014791      0.008255
     -1.38264     10.55141      7.71044         0.001979      0.002331     -0.000438
      5.47178      6.77431      3.08825         0.010378     -0.004266     -0.000724
      1.73328     10.56695     10.87394        -0.008790      0.001025      0.010557
     -2.72671      7.81945     10.68752         0.003897     -0.004972     -0.002398
      8.47965      6.49185      6.27570        -0.019039     -0.000287      0.008076
     -1.44160      5.06047     10.78500         0.033643     -0.037427     -0.003387
      5.49119      1.40140      6.20289         0.009495     -0.005245      0.002371
      5.45868      6.56816      6.34550        -0.004555      0.003753     -0.018235
     -2.90955      7.76417      7.53917        -0.023824     -0.021931     -0.003123
      3.87956      4.12953      2.98569         0.011575      0.029984     -0.007801
      3.14828      7.79469     10.93333         0.001995     -0.025606      0.014908
     10.07909      4.01414      6.35733        -0.010899     -0.012331      0.021785
      2.96507      0.09181      1.79577        -0.012954     -0.019898      0.003680
      1.62768      5.15123      7.62805        -0.011862      0.003270      0.019698
      1.75228     10.43859      7.66495        -0.015904      0.016604     -0.038508
      1.84507      2.58146     12.50801        -0.009604      0.001692     -0.012451
      5.27455      9.28508      1.51203         0.029384      0.003647      0.038829
      4.21257     11.67576     12.24962        -0.005131      0.050264     -0.011357
     10.74813      0.26814      1.35391         0.009505      0.009583      0.001711
     11.98822      1.13141      1.39595         0.012714      0.007918     -0.004573
     -1.31316      8.79197     10.58967        -0.003212     -0.000412      0.003773
     -0.02029      5.29327     11.28123        -0.022362     -0.000280      0.003675
     -1.87364      6.61877      7.07373         0.001352     -0.001290     -0.015082
      2.12253      6.57836      7.26074        -0.000209     -0.000012     -0.011047
      6.91425      1.62777      6.70120        -0.019091     -0.001475     -0.006616
      5.03758     10.44398     12.01196         0.014725     -0.034474     -0.004685
      6.71332      9.67951      1.63003        -0.032865     -0.001987      0.003473
     -5.18729     10.44295     12.57806         0.003767      0.001694      0.004321
      8.51695      3.04446      3.22498        -0.016993     -0.003540     -0.012173
      4.84640      5.18241      6.75004        -0.001958     -0.007568     -0.002446
      4.73154      2.96926      2.51956         0.006626     -0.027647     -0.011934
      2.35134      8.98771     11.38068        -0.009270      0.003946      0.017604
      0.31089     10.21620      7.27744         0.022666     -0.007305     -0.004159
      9.15360      5.03018      7.03253         0.002142      0.005583      0.003775
      0.32109      2.52682     12.39218         0.012410     -0.001665     -0.002855
      2.14255      1.33073      2.31776         0.008594      0.006694      0.002947
      6.98408      6.54964      2.39007         0.006785      0.000797     -0.004381
     11.20719      3.29132      2.64242        -0.007777      0.014267      0.004387
     -2.40538     10.89236     11.80130         0.003583     -0.005896     -0.005265
     -1.93176      3.68067     11.17430         0.006285      0.011270     -0.014834
     -2.22450      3.92830      7.06093         0.004349     -0.000940      0.002980
      4.57169      7.60575      7.10684        -0.011066      0.001383      0.016961
      4.86480      0.13648      6.73205         0.002120     -0.007033     -0.005940
      4.56159      7.78887     11.43999        -0.005488      0.005588      0.000368
      4.77657      8.31387      2.56618         0.001811      0.012577     -0.004088
      4.29289      0.10228      2.55605         0.006623      0.012158      0.007979
     -4.15222      7.60038      6.68374         0.000805      0.005704      0.007794
      2.35985      3.72717     11.61542        -0.001979     -0.009093     -0.004461
      2.43542      4.03469      2.55133         0.001021     -0.014190     -0.008512
      2.92404     11.71404     11.46802         0.008564     -0.012210      0.013570
      8.88596      8.23256      2.98034        -0.001974     -0.008246      0.017563
      2.40073     11.61532      6.98152        -0.010601     -0.017112      0.009830
      2.46234      4.14077      6.82736         0.006387      0.001482     -0.006057
     -4.09666      8.28063     11.51703         0.003083     -0.002675     -0.007824
      9.54603      0.81877      2.05085         0.024128      0.005241     -0.013476
     -0.04337      2.94841      1.65729         0.007360      0.004796      0.010928
      0.15885     10.88971     11.30915         0.001718     -0.005777      0.014306
     -2.35919      6.15201     11.21197        -0.027623      0.024826      0.018939
      0.18880      5.02031      7.10640         0.025679      0.003370     -0.019346
      2.52373      9.15449      7.13505        -0.003454     -0.000501     -0.005230
      4.61972      2.61216      6.76116        -0.006325      0.002085     -0.013476
      7.12365      8.41365     12.31348         0.001945      0.004089      0.000776
      4.38262     10.60635      1.85934         0.006221      0.013815      0.011037
      2.45830      1.30692     12.00151         0.004697     -0.009574     -0.004261
      9.52786      5.66279      2.48910         0.012431     -0.018702     -0.005237
      6.82888      6.68808      6.94096        -0.008019     -0.005016      0.016151
      6.98053      1.05113      2.40889         0.010609      0.016504     -0.005479
     -2.23289      9.07964      7.23756         0.006145      0.016659     -0.001884
      2.46005      6.51092     11.31297         0.006515      0.016028      0.001370
      4.41592      5.47815      2.58796        -0.014530     -0.025663      0.002647
     11.69392      1.19688     12.15741        -0.021018     -0.024957      0.000287
     -4.51560     10.59893      2.02703         0.021927      0.018143     -0.001263
      9.60008      2.59597      6.59610         0.000833      0.012890      0.001255
     11.68565      3.21424     14.04592         0.010567      0.000900      0.017560
     -1.54978     11.06808      9.29887         0.002053      0.011379      0.007688
     -1.32236      5.07605      9.21033         0.001665      0.011572      0.004761
      3.22361      7.79068      9.34614        -0.009017      0.003072      0.004543
      5.42213      1.50542      4.70769        -0.003333      0.011439     -0.030202
      4.83785      8.86443      0.12101        -0.011936      0.003452     -0.015675
      3.22251      0.29723      0.32526        -0.011761     -0.002649     -0.006893
     10.36270      4.36304      4.93309        -0.008860      0.005664     -0.017265
      5.29219      6.80358      4.87628        -0.000703     -0.012126      0.038594
     -3.20928      7.49728      8.98453         0.005782     -0.004969     -0.021437
      1.74313      4.90816      9.09743        -0.004421      0.002140     -0.046301
      3.88967      4.13064      4.57552         0.008221     -0.013442     -0.002499
      3.68960     11.60018     13.78351         0.008387      0.000819      0.003301
     -4.75228      8.48616      0.06640         0.000394      0.004086     -0.014002
      8.62025      0.75054      4.50775        -0.002026      0.010307      0.013077
      2.00559     10.48692      9.14525        -0.011463     -0.010923      0.036529
      2.24854      2.90029     13.95071         0.004461     -0.011827      0.000874
      8.20026      6.28292      4.64425        -0.002979     -0.009910     -0.008066
 -----------------------------------------------------------------------------------
    total drift:                                0.869386      0.345398     -0.431343


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.13208934 eV

  energy  without entropy=    -1003.13208934  energy(sigma->0) =    -1003.13208934
 
 d Force = 0.1734023E-02[ 0.221E-03, 0.325E-02]  d Energy = 0.1708527E-02 0.255E-04
 d Force =-0.5055783E+00[-0.515E+00,-0.496E+00]  d Ewald  =-0.8445456E+00 0.339E+00


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


    POTLOK:  cpu time      2.2814: real time      2.3050


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


 stress matrix after NEB project (eV)
      0.10158     -0.12595     -0.01274
     -0.12663     -0.06428      0.15091
     -0.01319      0.15305     -0.10381
  FORCES: max atom, RMS     0.051786    0.022175
  FORCE total and by dimension    0.231512    0.050264
  Stress total and by dimension    0.321965    0.153046


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


    WAVPRE:  cpu time      0.0165: real time      0.0167
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44215.36 KBytes
  max/ min on nodes  :       1691.52        958.23

    ORTHCH:  cpu time      0.1549: real time      0.1555
    POTLOK:  cpu time      2.2516: real time      2.2576
    EDDIAG:  cpu time      0.4724: real time      0.4738
     LOOP+:  cpu time    320.9955: real time    324.1206


--------------------------------------- Ionic step        4  -------------------------------------------




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


    TRIAL :  cpu time      2.5846: real time      2.5916
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5913: real time      2.5983

 eigenvalue-minimisations  :  2930
 total energy-change (2. order) : 0.2253551E-02  (-0.6347108E-01)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1517493 magnetization       0.0358431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63978.62132877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72104703
  PAW double counting   =     84676.45653069   -92110.41434701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.18408147
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.12983571 eV

  energy without entropy =    -1003.12983571  energy(sigma->0) =    -1003.12983571


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




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


    TRIAL :  cpu time      3.0130: real time      3.0213
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0140: real time      3.0227

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.2914007E-02  (-0.2914007E-02)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1517493 magnetization       0.0358431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63978.62132877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72104703
  PAW double counting   =     84676.45653069   -92110.41434701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.18699548
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13274972 eV

  energy without entropy =    -1003.13274972  energy(sigma->0) =    -1003.13274972


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




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


    TRIAL :  cpu time      3.0696: real time      3.0782
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0706: real time      3.0795

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.1877927E-03  (-0.1877918E-03)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1517493 magnetization       0.0358431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63978.62132877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72104703
  PAW double counting   =     84676.45653069   -92110.41434701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.18718327
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13293751 eV

  energy without entropy =    -1003.13293751  energy(sigma->0) =    -1003.13293751


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




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


    TRIAL :  cpu time      3.0409: real time      3.0493
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0421: real time      3.0506

 eigenvalue-minimisations  :  3830
 total energy-change (2. order) :-0.1840791E-04  (-0.1840802E-04)
 number of electron     770.9999743 magnetization       0.9999999
 augmentation part      164.1517493 magnetization       0.0358431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63978.62132877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72104703
  PAW double counting   =     84676.45653069   -92110.41434701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.18720168
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13295592 eV

  energy without entropy =    -1003.13295592  energy(sigma->0) =    -1003.13295592


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




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


    TRIAL :  cpu time      3.0161: real time      3.0246
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1353: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      3.1527: real time      3.1620

 eigenvalue-minimisations  :  3870
 total energy-change (2. order) :-0.2561734E-05  (-0.2561296E-05)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1544812 magnetization       0.0359007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63978.62132877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72104703
  PAW double counting   =     84676.45653069   -92110.41434701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.18720424
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13295848 eV

  energy without entropy =    -1003.13295848  energy(sigma->0) =    -1003.13295848


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




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


    POTLOK:  cpu time      0.4344: real time      0.4356
    SETDIJ:  cpu time      1.7849: real time      1.7896
    TRIAL :  cpu time      1.7066: real time      1.7116
    CORREC:  cpu time      3.1018: real time      3.1104
    CHARGE:  cpu time      0.1444: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.1729: real time      7.1931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3964657E-03  (-0.2070175E-04)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1554400 magnetization       0.0359234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63976.05425413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.57669133
  PAW double counting   =     84678.42683841   -92112.59688355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.39729790
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13256201 eV

  energy without entropy =    -1003.13256201  energy(sigma->0) =    -1003.13256201


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




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


    POTLOK:  cpu time      0.4560: real time      0.4573
    SETDIJ:  cpu time      1.7775: real time      1.7823
    TRIAL :  cpu time      1.7258: real time      1.7308
    CORREC:  cpu time      3.1365: real time      3.1454
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.2350: real time      7.2555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1880147E-04  (-0.1947429E-03)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1546141 magnetization       0.0360016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63976.32401176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.58930053
  PAW double counting   =     84678.49528995   -92112.74966008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.05584327
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13258082 eV

  energy without entropy =    -1003.13258082  energy(sigma->0) =    -1003.13258082


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




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


    POTLOK:  cpu time      0.4367: real time      0.4378
    SETDIJ:  cpu time      1.7996: real time      1.8046
    TRIAL :  cpu time      1.8168: real time      1.8221
    CORREC:  cpu time      3.3406: real time      3.3497
    CHARGE:  cpu time      0.1390: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.5338: real time      7.5552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1160523E-03  (-0.5731149E-04)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1567541 magnetization       0.0359716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.68571354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68507910
  PAW double counting   =     84675.31151284   -92109.24153299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.11438609
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13269687 eV

  energy without entropy =    -1003.13269687  energy(sigma->0) =    -1003.13269687


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




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


    POTLOK:  cpu time      0.4369: real time      0.4380
    SETDIJ:  cpu time      1.7801: real time      1.7848
    TRIAL :  cpu time      1.6835: real time      1.6887
    CORREC:  cpu time      3.0351: real time      3.0437
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.0727: real time      7.0931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5966357E-04  (-0.2827126E-04)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1577662 magnetization       0.0359260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.71754833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68406581
  PAW double counting   =     84675.62318851   -92109.69111359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.94369275
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13275653 eV

  energy without entropy =    -1003.13275653  energy(sigma->0) =    -1003.13275653


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




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


    POTLOK:  cpu time      0.4362: real time      0.4374
    SETDIJ:  cpu time      1.7717: real time      1.7765
    TRIAL :  cpu time      1.6824: real time      1.6874
    CORREC:  cpu time      3.0790: real time      3.0876
    CHARGE:  cpu time      0.1470: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time      7.1174: real time      7.1378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2723778E-04  (-0.1327996E-04)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1584910 magnetization       0.0359252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.47701957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67097804
  PAW double counting   =     84675.74447138   -92109.84061438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.14294306
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13278377 eV

  energy without entropy =    -1003.13278377  energy(sigma->0) =    -1003.13278377


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4503
    SETDIJ:  cpu time      1.7832: real time      1.7881
    TRIAL :  cpu time      1.6865: real time      1.6914
    CORREC:  cpu time      3.1042: real time      3.1130
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.1750: real time      7.1954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8457893E-05  (-0.4974916E-05)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1582985 magnetization       0.0359331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.39781221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66430449
  PAW double counting   =     84676.02463998   -92110.17966388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.15660443
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13279223 eV

  energy without entropy =    -1003.13279223  energy(sigma->0) =    -1003.13279223


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4383: real time      0.4393
    SETDIJ:  cpu time      1.8177: real time      1.8226
    TRIAL :  cpu time      1.7522: real time      1.7573
    CORREC:  cpu time      3.2193: real time      3.2282
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.3650: real time      7.3856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4184403E-06  (-0.1346339E-05)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1579213 magnetization       0.0359372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.35373330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66091519
  PAW double counting   =     84676.16151714   -92110.32102110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.19281356
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13279181 eV

  energy without entropy =    -1003.13279181  energy(sigma->0) =    -1003.13279181


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4332: real time      0.4346
    SETDIJ:  cpu time      1.7671: real time      1.7718
    TRIAL :  cpu time      1.6805: real time      1.6853
    CORREC:  cpu time      3.0462: real time      3.0547
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.0651: real time      7.0851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9587238E-06  (-0.1022149E-05)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1576803 magnetization       0.0359405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.33030377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65954830
  PAW double counting   =     84676.19636639   -92110.34157579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.22916979
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13279085 eV

  energy without entropy =    -1003.13279085  energy(sigma->0) =    -1003.13279085


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4363: real time      0.4377
    SETDIJ:  cpu time      1.7703: real time      1.7750
    TRIAL :  cpu time      1.6766: real time      1.6814
    CORREC:  cpu time      3.0541: real time      3.0625
    CHARGE:  cpu time      0.1598: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      7.0980: real time      7.1182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7875933E-06  (-0.9186646E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1574710 magnetization       0.0359432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.32023358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65875679
  PAW double counting   =     84676.23730232   -92110.37670311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.24425630
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13279006 eV

  energy without entropy =    -1003.13279006  energy(sigma->0) =    -1003.13279006


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4904: real time      0.4917
    SETDIJ:  cpu time      1.7772: real time      1.7820
    TRIAL :  cpu time      1.8536: real time      1.8589
    CORREC:  cpu time      3.0611: real time      3.0696
    CHARGE:  cpu time      0.1359: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.3191: real time      7.3399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4906178E-06  (-0.8589781E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1572913 magnetization       0.0359458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.30952404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65796835
  PAW double counting   =     84676.27277236   -92110.40693992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.25941015
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13278957 eV

  energy without entropy =    -1003.13278957  energy(sigma->0) =    -1003.13278957


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




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4334: real time      0.4345
    SETDIJ:  cpu time      1.7808: real time      1.7857
    TRIAL :  cpu time      1.7306: real time      1.7357
    CORREC:  cpu time      3.1785: real time      3.1874
    CHARGE:  cpu time      0.1727: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      7.2969: real time      7.3175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2378220E-06  (-0.8295922E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1571316 magnetization       0.0359483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.29966657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65723337
  PAW double counting   =     84676.30566386   -92110.43566955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.27269427
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13278933 eV

  energy without entropy =    -1003.13278933  energy(sigma->0) =    -1003.13278933


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




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4990: real time      0.5004
    SETDIJ:  cpu time      1.7673: real time      1.7722
    TRIAL :  cpu time      1.6814: real time      1.6862
    CORREC:  cpu time      3.0285: real time      3.0369
    CHARGE:  cpu time      0.1360: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.1135: real time      7.1334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7290510E-08  (-0.8221130E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1569859 magnetization       0.0359510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.29029780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65653128
  PAW double counting   =     84676.33652589   -92110.46304406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.28484845
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13278933 eV

  energy without entropy =    -1003.13278933  energy(sigma->0) =    -1003.13278933


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4339: real time      0.4354
    SETDIJ:  cpu time      1.7974: real time      1.8022
    TRIAL :  cpu time      1.6729: real time      1.6777
    CORREC:  cpu time      3.0571: real time      3.0656
    CHARGE:  cpu time      0.1357: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      7.0980: real time      7.1184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2050656E-06  (-0.8397127E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1568485 magnetization       0.0359537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.28130320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65585255
  PAW double counting   =     84676.36593102   -92110.48944738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.29616634
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13278953 eV

  energy without entropy =    -1003.13278953  energy(sigma->0) =    -1003.13278953


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




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4348: real time      0.4361
    SETDIJ:  cpu time      1.7921: real time      1.7968
    TRIAL :  cpu time      1.7665: real time      1.7717
    CORREC:  cpu time      3.0600: real time      3.0685
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.1972: real time      7.2176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4247704E-06  (-0.8924417E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1567135 magnetization       0.0359565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.27257047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65518737
  PAW double counting   =     84676.39443999   -92110.51528294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.30690772
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13278996 eV

  energy without entropy =    -1003.13278996  energy(sigma->0) =    -1003.13278996


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




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4951: real time      0.4964
    SETDIJ:  cpu time      1.7875: real time      1.7924
    TRIAL :  cpu time      1.6950: real time      1.6999
    CORREC:  cpu time      3.0985: real time      3.1072
    CHARGE:  cpu time      0.1677: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time      7.2446: real time      7.2652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6827031E-06  (-0.9857705E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1565748 magnetization       0.0359593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.26392799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65452090
  PAW double counting   =     84676.42269636   -92110.54104909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.31737463
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13279064 eV

  energy without entropy =    -1003.13279064  energy(sigma->0) =    -1003.13279064


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




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5159: real time      0.5174
    SETDIJ:  cpu time      1.8577: real time      1.8626
    TRIAL :  cpu time      1.7055: real time      1.7106
    CORREC:  cpu time      3.0312: real time      3.0396
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.2476: real time      7.2681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9915238E-06  (-0.1169854E-05)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1564205 magnetization       0.0359627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.25528065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65384258
  PAW double counting   =     84676.45114493   -92110.56705271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.32778959
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13279163 eV

  energy without entropy =    -1003.13279163  energy(sigma->0) =    -1003.13279163


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




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4418: real time      0.4430
    SETDIJ:  cpu time      1.8459: real time      1.8509
    TRIAL :  cpu time      1.6741: real time      1.6788
    CORREC:  cpu time      3.0289: real time      3.0373
    CHARGE:  cpu time      0.1359: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      7.1277: real time      7.1476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1449662E-05  (-0.1513059E-05)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1562330 magnetization       0.0359666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.24647347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65313247
  PAW double counting   =     84676.48072240   -92110.59401399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.33850430
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13279308 eV

  energy without entropy =    -1003.13279308  energy(sigma->0) =    -1003.13279308


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




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4383: real time      0.4397
    SETDIJ:  cpu time      1.7726: real time      1.7773
    TRIAL :  cpu time      1.7536: real time      1.7585
    CORREC:  cpu time      3.0658: real time      3.0744
    CHARGE:  cpu time      0.1509: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.1826: real time      7.2030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2109067E-05  (-0.6231391E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1561832 magnetization       0.0359676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.23758164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65237957
  PAW double counting   =     84676.51206514   -92110.62224888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.34975320
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13279519 eV

  energy without entropy =    -1003.13279519  energy(sigma->0) =    -1003.13279519


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




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4917: real time      0.4930
    SETDIJ:  cpu time      1.7997: real time      1.8046
    TRIAL :  cpu time      1.6843: real time      1.6893
    CORREC:  cpu time      3.1194: real time      3.1281
    CHARGE:  cpu time      0.1454: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.2413: real time      7.2621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5912298E-06  (-0.3097753E-05)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1558075 magnetization       0.0359741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.23610512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65223741
  PAW double counting   =     84676.51799364   -92110.62734092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.35192460
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13279578 eV

  energy without entropy =    -1003.13279578  energy(sigma->0) =    -1003.13279578


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




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4737: real time      0.4749
    SETDIJ:  cpu time      1.9863: real time      1.9916
    TRIAL :  cpu time      1.7381: real time      1.7433
    CORREC:  cpu time      3.0521: real time      3.0607
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.3876: real time      7.4086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3833033E-05  (-0.7270998E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1557859 magnetization       0.0359743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.22573006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65121126
  PAW double counting   =     84676.56194932   -92110.66477085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.36780311
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13279961 eV

  energy without entropy =    -1003.13279961  energy(sigma->0) =    -1003.13279961


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




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4360: real time      0.4373
    SETDIJ:  cpu time      1.7933: real time      1.7983
    TRIAL :  cpu time      1.6769: real time      1.6817
    CORREC:  cpu time      2.5760: real time      2.5829
    CHARGE:  cpu time      0.1363: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      6.6194: real time      6.6382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7561321E-06  ( 0.1058942E-04)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1557113 magnetization       0.0359750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.22622143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65122363
  PAW double counting   =     84676.56220373   -92110.66458020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.36776991
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13280037 eV

  energy without entropy =    -1003.13280037  energy(sigma->0) =    -1003.13280037


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




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4348: real time      0.4358
    SETDIJ:  cpu time      1.8307: real time      1.8357
    TRIAL :  cpu time      1.7349: real time      1.7401
    CORREC:  cpu time      3.1580: real time      3.1668
    CHARGE:  cpu time      0.1608: real time      0.1612
    --------------------------------------------
      LOOP:  cpu time      7.3202: real time      7.3409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1197797E-05  (-0.6278405E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1556564 magnetization       0.0359755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.22799425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65127428
  PAW double counting   =     84676.56288317   -92110.66367943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.36762915
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13280157 eV

  energy without entropy =    -1003.13280157  energy(sigma->0) =    -1003.13280157


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




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4465: real time      0.4477
    SETDIJ:  cpu time      1.7801: real time      1.7850
    TRIAL :  cpu time      1.7672: real time      1.7722
    CORREC:  cpu time      2.5886: real time      2.5957
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      6.7239: real time      6.7428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6329064E-06  ( 0.2618908E-04)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1555048 magnetization       0.0359770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.22923040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65131322
  PAW double counting   =     84676.56355199   -92110.66310473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.36767609
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13280220 eV

  energy without entropy =    -1003.13280220  energy(sigma->0) =    -1003.13280220


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




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4348: real time      0.4358
    SETDIJ:  cpu time      1.8013: real time      1.8062
    TRIAL :  cpu time      1.8157: real time      1.8210
    CORREC:  cpu time      3.1452: real time      3.1539
    CHARGE:  cpu time      0.1360: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      7.3338: real time      7.3543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1873210E-05  (-0.7654820E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1554631 magnetization       0.0359774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.23243377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65141090
  PAW double counting   =     84676.56604122   -92110.66212209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.36804415
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13280407 eV

  energy without entropy =    -1003.13280407  energy(sigma->0) =    -1003.13280407


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




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4351: real time      0.4363
    SETDIJ:  cpu time      1.7814: real time      1.7862
    TRIAL :  cpu time      1.6854: real time      1.6902
    CORREC:  cpu time     12.3317: real time     12.3662
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time     16.3712: real time     16.4170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7761410E-06  (-0.2270911E-07)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1548793 magnetization       0.0359817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.23325151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65143770
  PAW double counting   =     84676.56712040   -92110.66219646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.36825880
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13280485 eV

  energy without entropy =    -1003.13280485  energy(sigma->0) =    -1003.13280485


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




--------------------------------------- Iteration      4(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4366: real time      0.4378
    SETDIJ:  cpu time      1.7761: real time      1.7810
    TRIAL :  cpu time      1.7508: real time      1.7561
    CORREC:  cpu time      3.0453: real time      3.0538
    CHARGE:  cpu time      0.1400: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.1496: real time      7.1702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1673703E-05  (-0.5303516E-05)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1536378 magnetization       0.0359904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.24496467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65185856
  PAW double counting   =     84676.57837669   -92110.65929618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.37112474
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13280652 eV

  energy without entropy =    -1003.13280652  energy(sigma->0) =    -1003.13280652


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




--------------------------------------- Iteration      4(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4357: real time      0.4367
    SETDIJ:  cpu time      1.8313: real time      1.8363
    TRIAL :  cpu time      1.8913: real time      1.8968
    CORREC:  cpu time      3.0440: real time      3.0528
    CHARGE:  cpu time      0.1364: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.3398: real time      7.3606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4018118E-05  (-0.1330636E-05)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1534155 magnetization       0.0359917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.27064586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65280295
  PAW double counting   =     84676.60317734   -92110.65391774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.37657104
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13281054 eV

  energy without entropy =    -1003.13281054  energy(sigma->0) =    -1003.13281054


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




--------------------------------------- Iteration      4(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4345: real time      0.4358
    SETDIJ:  cpu time      1.8060: real time      1.8110
    TRIAL :  cpu time      1.6796: real time      1.6844
    CORREC:  cpu time      3.0332: real time      3.0418
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.0905: real time      7.1106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1093373E-05  (-0.2444131E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1533776 magnetization       0.0359917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.27650580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65305620
  PAW double counting   =     84676.60533894   -92110.65052964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.37651515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13281163 eV

  energy without entropy =    -1003.13281163  energy(sigma->0) =    -1003.13281163


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




--------------------------------------- Iteration      4(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4345: real time      0.4359
    SETDIJ:  cpu time      1.8021: real time      1.8069
    TRIAL :  cpu time      1.6958: real time      1.7007
    CORREC:  cpu time      3.1596: real time      3.1687
    CHARGE:  cpu time      0.1388: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.2321: real time      7.2526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2845190E-06  (-0.3478941E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1533226 magnetization       0.0359911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.27995007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65326437
  PAW double counting   =     84676.60095626   -92110.64490578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.37452052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13281192 eV

  energy without entropy =    -1003.13281192  energy(sigma->0) =    -1003.13281192


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




--------------------------------------- Iteration      4(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4629
    SETDIJ:  cpu time      1.7708: real time      1.7756
    TRIAL :  cpu time      1.7714: real time      1.7765
    CORREC:  cpu time      2.6000: real time      2.6070
    CHARGE:  cpu time      0.1418: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      6.7463: real time      6.7653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4338362E-06  ( 0.4489576E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1531460 magnetization       0.0359886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.28872283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65382775
  PAW double counting   =     84676.58646037   -92110.62808944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.36863202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13281235 eV

  energy without entropy =    -1003.13281235  energy(sigma->0) =    -1003.13281235


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




--------------------------------------- Iteration      4(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4367: real time      0.4381
    SETDIJ:  cpu time      1.8146: real time      1.8194
    TRIAL :  cpu time      1.8352: real time      1.8407
    CORREC:  cpu time      3.1706: real time      3.1794
    CHARGE:  cpu time      0.1368: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.3949: real time      7.4162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2601708E-05  (-0.6200430E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1530313 magnetization       0.0359874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.32004662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65586231
  PAW double counting   =     84676.53432517   -92110.56803366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.34726596
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13281495 eV

  energy without entropy =    -1003.13281495  energy(sigma->0) =    -1003.13281495


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




--------------------------------------- Iteration      4(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4351: real time      0.4361
    SETDIJ:  cpu time      1.7853: real time      1.7902
    TRIAL :  cpu time      1.6827: real time      1.6877
    CORREC:  cpu time      3.0439: real time      3.0526
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.0844: real time      7.1046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7842755E-06  (-0.5132665E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1529590 magnetization       0.0359871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.33852902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65706638
  PAW double counting   =     84676.50424377   -92110.53298475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.33495594
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13281574 eV

  energy without entropy =    -1003.13281574  energy(sigma->0) =    -1003.13281574


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




--------------------------------------- Iteration      4(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4365: real time      0.4376
    SETDIJ:  cpu time      1.8049: real time      1.8098
    TRIAL :  cpu time      1.6885: real time      1.6935
    CORREC:  cpu time      3.0835: real time      3.0920
    CHARGE:  cpu time      0.1447: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.1589: real time      7.1792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7418566E-07  (-0.2099121E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1529197 magnetization       0.0359873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.34718901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65763663
  PAW double counting   =     84676.49046649   -92110.51634023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.32973351
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13281581 eV

  energy without entropy =    -1003.13281581  energy(sigma->0) =    -1003.13281581


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




--------------------------------------- Iteration      4(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4508: real time      0.4521
    SETDIJ:  cpu time      1.8127: real time      1.8175
    TRIAL :  cpu time      1.7035: real time      1.7086
    CORREC:  cpu time      2.6678: real time      2.6750
    CHARGE:  cpu time      0.1363: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      6.7719: real time      6.7912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1301232E-06  ( 0.2137348E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1528540 magnetization       0.0359884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.34844289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65773140
  PAW double counting   =     84676.48834458   -92110.51293123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.32986162
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13281594 eV

  energy without entropy =    -1003.13281594  energy(sigma->0) =    -1003.13281594


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




--------------------------------------- Iteration      4(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4352: real time      0.4363
    SETDIJ:  cpu time      1.7997: real time      1.8046
    TRIAL :  cpu time      1.7297: real time      1.7347
    CORREC:  cpu time      2.8579: real time      2.8664
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      6.9602: real time      6.9801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5444454E-06  ( 0.6704054E-07)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1527381 magnetization       0.0359908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.34448385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65751786
  PAW double counting   =     84676.49383697   -92110.51673570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.33529557
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13281649 eV

  energy without entropy =    -1003.13281649  energy(sigma->0) =    -1003.13281649


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




--------------------------------------- Iteration      4(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4365: real time      0.4375
    SETDIJ:  cpu time      1.8067: real time      1.8110
    TRIAL :  cpu time      1.6892: real time      1.6936
    CORREC:  cpu time      3.0543: real time      3.0629
    CHARGE:  cpu time      0.1394: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.1271: real time      7.1459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1019958E-05  (-0.9066460E-07)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1526876 magnetization       0.0359917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.33369692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65691516
  PAW double counting   =     84676.50878431   -92110.52909918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.34806469
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13281751 eV

  energy without entropy =    -1003.13281751  energy(sigma->0) =    -1003.13281751


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




--------------------------------------- Iteration      4(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4348: real time      0.4360
    SETDIJ:  cpu time      1.7818: real time      1.7865
    TRIAL :  cpu time      1.6822: real time      1.6872
    CORREC:  cpu time      3.0249: real time      3.0351
    CHARGE:  cpu time      0.1539: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      7.0788: real time      7.1005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1453300E-06  (-0.2807069E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1526234 magnetization       0.0359929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.32809071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65660248
  PAW double counting   =     84676.51616601   -92110.53546769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.35437156
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13281765 eV

  energy without entropy =    -1003.13281765  energy(sigma->0) =    -1003.13281765


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




--------------------------------------- Iteration      4(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4346: real time      0.4359
    SETDIJ:  cpu time      1.8073: real time      1.8121
    TRIAL :  cpu time      1.7339: real time      1.7387
    CORREC:  cpu time      2.6083: real time      2.6154
    CHARGE:  cpu time      0.1416: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      6.7281: real time      6.7468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5502079E-07  ( 0.2266769E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1526651 magnetization       0.0359922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.31937371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65611917
  PAW double counting   =     84676.52685651   -92110.54506287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.36370063
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13281771 eV

  energy without entropy =    -1003.13281771  energy(sigma->0) =    -1003.13281771


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




--------------------------------------- Iteration      4(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4958: real time      0.4969
    SETDIJ:  cpu time      1.8080: real time      1.8129
    TRIAL :  cpu time      1.7734: real time      1.7787
    CORREC:  cpu time      2.6767: real time      2.6840
    CHARGE:  cpu time      0.1598: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      6.9145: real time      6.9341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9134674E-06  ( 0.1371801E-07)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1527026 magnetization       0.0359922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.31996681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65616810
  PAW double counting   =     84676.52320716   -92110.54267230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.36189859
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13281862 eV

  energy without entropy =    -1003.13281862  energy(sigma->0) =    -1003.13281862


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




--------------------------------------- Iteration      4(  45)  ---------------------------------------


    POTLOK:  cpu time      0.5169: real time      0.5182
    SETDIJ:  cpu time      1.9905: real time      1.9959
    TRIAL :  cpu time      1.7260: real time      1.7312
    CORREC:  cpu time      2.6127: real time      2.6198
    CHARGE:  cpu time      0.1611: real time      0.1617
    --------------------------------------------
      LOOP:  cpu time      7.0083: real time      7.0281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6849878E-06  ( 0.8788356E-08)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1527465 magnetization       0.0359928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.32065529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65622062
  PAW double counting   =     84676.52047336   -92110.54105035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.36015146
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13281931 eV

  energy without entropy =    -1003.13281931  energy(sigma->0) =    -1003.13281931


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




--------------------------------------- Iteration      4(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4443: real time      0.4453
    SETDIJ:  cpu time      1.7811: real time      1.7860
    TRIAL :  cpu time      1.6750: real time      1.6798
    CORREC:  cpu time      2.5944: real time      2.6014
    CHARGE:  cpu time      0.1369: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      6.6324: real time      6.6513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6680784E-06  ( 0.1442983E-07)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1528245 magnetization       0.0359922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.32134752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65627667
  PAW double counting   =     84676.51692274   -92110.53864627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.35836941
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13281997 eV

  energy without entropy =    -1003.13281997  energy(sigma->0) =    -1003.13281997


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




--------------------------------------- Iteration      4(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4347: real time      0.4359
    SETDIJ:  cpu time      1.7774: real time      1.7821
    TRIAL :  cpu time      1.7807: real time      1.7860
    CORREC:  cpu time      2.6639: real time      2.6710
    CHARGE:  cpu time      0.1479: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      6.8058: real time      6.8245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9623473E-06  ( 0.1824975E-07)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1528816 magnetization       0.0359907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.32251067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65637952
  PAW double counting   =     84676.51143197   -92110.53510457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.35536101
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13282094 eV

  energy without entropy =    -1003.13282094  energy(sigma->0) =    -1003.13282094


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




--------------------------------------- Iteration      4(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4334: real time      0.4347
    SETDIJ:  cpu time      1.7826: real time      1.7875
    TRIAL :  cpu time      1.7364: real time      1.7413
    CORREC:  cpu time      3.0608: real time      3.0694
    CHARGE:  cpu time      0.1366: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.1507: real time      7.1713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7460330E-06  (-0.4859110E-07)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1528654 magnetization       0.0359908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.32381856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65646540
  PAW double counting   =     84676.50953788   -92110.53474337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.35260685
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13282168 eV

  energy without entropy =    -1003.13282168  energy(sigma->0) =    -1003.13282168


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




--------------------------------------- Iteration      4(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4343: real time      0.4355
    SETDIJ:  cpu time      1.7782: real time      1.7830
    TRIAL :  cpu time      1.8618: real time      1.8672
    CORREC:  cpu time      3.0859: real time      3.0944
    EDDIAG:  cpu time      0.4518: real time      0.4530
    CHARGE:  cpu time      0.1364: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.7495: real time      7.7710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4745380E-07  (-0.5270526E-07)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1528554 magnetization       0.0359904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46200686
  Ewald energy   TEWEN  =     -5697.82650465
  -Hartree energ DENC   =    -63977.32216242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65638941
  PAW double counting   =     84676.50951697   -92110.53373118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.35517833
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13282173 eV

  energy without entropy =    -1003.13282173  energy(sigma->0) =    -1003.13282173


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


  average scaling for gradient   0.4086


 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 -86.1958       2 -54.8513       3 -51.9062       4 -55.1879       5 -55.1055
       6 -50.7739       7 -50.6527       8 -52.1100       9 -50.3211      10-103.8455
      11-105.2117      12-104.0735      13-105.2276      14-105.4355      15-103.9686
      16-105.3675      17-106.3143      18-105.7231      19-105.4219      20-105.5067
      21-105.3477      22-104.2910      23-105.4888      24 -85.3712      25 -85.4547
      26 -86.3206      27 -85.2816      28 -85.4311      29 -85.6943      30 -85.2522
      31 -84.2838      32 -87.2577      33 -85.5444      34 -84.5038      35 -85.3693
      36 -85.5416      37 -86.3311      38-126.1076      39-122.9745      40-125.6366
      41-126.5683      42-127.8156      43-125.5007      44-125.4471      45-125.0627
      46-122.4117      47-123.4290      48-127.1542      49-125.4245      50-125.6272
      51-125.5543      52-125.3426      53-124.9439      54-125.2481      55-123.0755
      56-123.3580      57-122.6325      58-125.4230      59-126.5151      60-127.2366
      61-125.3845      62-125.5105      63-125.3862      64-124.6207      65-125.3314
      66-125.0788      67-125.3110      68-125.4622      69-122.6080      70-125.5249
      71-127.6375      72-122.5476      73-126.2847      74-123.8405      75-123.1422
      76-125.0412      77-127.6189      78-126.8537      79-126.6993      80-122.8537
      81-127.0285      82-124.3650      83-122.6130      84-125.9952      85-123.6852
      86-125.4237      87-125.8621      88-125.3752      89-125.5530      90-124.3881
      91-125.5209      92-123.7627      93-123.1288      94-126.7738      95-127.1293
      96-125.4688      97-125.4157      98-124.3607      99-124.9123     100-126.1222
     101-125.0407     102-126.9286     103-126.8586     104-127.1165     105-122.3800
     106-123.9036     107-125.6245     108-124.8363     109-123.2974
 
 
 
 E-fermi :   1.4085     XC(G=0):  -6.7445     alpha+bet : -6.1833

 Fermi energy:         1.4085120464

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1406      1.00000
      2    -141.0645      1.00000
      3    -140.8060      1.00000
      4    -138.0426      1.00000
      5    -137.8309      1.00000
      6    -136.7078      1.00000
      7    -136.5778      1.00000
      8    -136.2494      1.00000
      9    -113.5615      1.00000
     10    -107.1370      1.00000
     11    -106.5476      1.00000
     12    -106.3316      1.00000
     13    -106.3129      1.00000
     14    -106.2599      1.00000
     15    -106.2448      1.00000
     16    -106.1887      1.00000
     17    -106.1685      1.00000
     18    -106.0495      1.00000
     19    -106.0329      1.00000
     20    -105.1129      1.00000
     21    -104.8992      1.00000
     22    -104.7925      1.00000
     23    -104.6679      1.00000
     24     -95.3857      1.00000
     25     -95.3557      1.00000
     26     -95.3362      1.00000
     27     -95.3070      1.00000
     28     -95.2912      1.00000
     29     -95.2596      1.00000
     30     -95.0539      1.00000
     31     -95.0183      1.00000
     32     -95.0013      1.00000
     33     -92.3362      1.00000
     34     -92.2263      1.00000
     35     -92.2135      1.00000
     36     -92.1253      1.00000
     37     -92.0127      1.00000
     38     -91.9943      1.00000
     39     -90.9312      1.00000
     40     -90.9240      1.00000
     41     -90.9114      1.00000
     42     -90.8235      1.00000
     43     -90.7927      1.00000
     44     -90.7622      1.00000
     45     -90.4750      1.00000
     46     -90.4660      1.00000
     47     -90.4545      1.00000
     48     -69.5180      1.00000
     49     -69.4620      1.00000
     50     -69.4311      1.00000
     51     -66.9063      1.00000
     52     -66.8607      1.00000
     53     -66.8313      1.00000
     54     -66.3000      1.00000
     55     -66.2866      1.00000
     56     -66.2410      1.00000
     57     -66.1052      1.00000
     58     -66.0685      1.00000
     59     -66.0601      1.00000
     60     -66.0529      1.00000
     61     -66.0120      1.00000
     62     -66.0106      1.00000
     63     -66.0089      1.00000
     64     -66.0036      1.00000
     65     -65.9990      1.00000
     66     -65.9814      1.00000
     67     -65.9628      1.00000
     68     -65.9511      1.00000
     69     -65.9347      1.00000
     70     -65.9283      1.00000
     71     -65.9195      1.00000
     72     -65.9175      1.00000
     73     -65.8708      1.00000
     74     -65.8375      1.00000
     75     -65.8044      1.00000
     76     -65.8011      1.00000
     77     -65.7785      1.00000
     78     -65.7757      1.00000
     79     -65.7528      1.00000
     80     -65.7059      1.00000
     81     -64.8913      1.00000
     82     -64.8523      1.00000
     83     -64.7792      1.00000
     84     -64.6783      1.00000
     85     -64.6360      1.00000
     86     -64.5676      1.00000
     87     -64.5652      1.00000
     88     -64.5183      1.00000
     89     -64.4739      1.00000
     90     -64.4384      1.00000
     91     -64.4028      1.00000
     92     -64.3471      1.00000
     93     -26.5881      1.00000
     94     -25.9331      1.00000
     95     -25.7905      1.00000
     96     -25.3024      1.00000
     97     -25.0873      1.00000
     98     -25.0189      1.00000
     99     -24.9975      1.00000
    100     -24.8575      1.00000
    101     -24.7606      1.00000
    102     -24.7116      1.00000
    103     -24.5439      1.00000
    104     -24.5025      1.00000
    105     -24.3850      1.00000
    106     -24.2138      1.00000
    107     -23.8810      1.00000
    108     -23.8477      1.00000
    109     -23.7898      1.00000
    110     -23.6899      1.00000
    111     -23.4014      1.00000
    112     -23.2115      1.00000
    113     -23.1565      1.00000
    114     -23.1127      1.00000
    115     -23.0545      1.00000
    116     -23.0476      1.00000
    117     -23.0188      1.00000
    118     -22.9892      1.00000
    119     -22.8580      1.00000
    120     -22.7939      1.00000
    121     -22.7382      1.00000
    122     -22.6424      1.00000
    123     -22.5042      1.00000
    124     -22.3954      1.00000
    125     -22.2920      1.00000
    126     -22.2492      1.00000
    127     -22.2235      1.00000
    128     -22.1626      1.00000
    129     -22.1158      1.00000
    130     -22.1078      1.00000
    131     -22.0822      1.00000
    132     -22.0619      1.00000
    133     -22.0258      1.00000
    134     -21.9979      1.00000
    135     -21.9807      1.00000
    136     -21.9736      1.00000
    137     -21.9300      1.00000
    138     -21.8035      1.00000
    139     -21.7700      1.00000
    140     -21.7260      1.00000
    141     -21.5631      1.00000
    142     -21.4749      1.00000
    143     -21.3971      1.00000
    144     -21.2306      1.00000
    145     -21.1646      1.00000
    146     -21.0213      1.00000
    147     -20.8644      1.00000
    148     -20.7755      1.00000
    149     -20.4073      1.00000
    150     -20.3559      1.00000
    151     -20.0023      1.00000
    152     -19.9984      1.00000
    153     -19.9572      1.00000
    154     -19.8472      1.00000
    155     -19.5915      1.00000
    156     -19.3099      1.00000
    157     -19.2952      1.00000
    158     -19.1332      1.00000
    159     -19.0190      1.00000
    160     -18.9287      1.00000
    161     -18.8779      1.00000
    162     -18.8416      1.00000
    163     -18.6365      1.00000
    164     -18.4808      1.00000
    165     -15.0836      1.00000
    166     -14.3916      1.00000
    167     -14.0201      1.00000
    168     -13.8416      1.00000
    169     -13.3245      1.00000
    170     -12.8852      1.00000
    171     -12.8336      1.00000
    172     -12.6194      1.00000
    173     -12.4874      1.00000
    174     -12.3099      1.00000
    175     -12.0842      1.00000
    176     -11.9366      1.00000
    177     -11.6169      1.00000
    178     -11.5092      1.00000
    179     -11.3755      1.00000
    180     -11.3210      1.00000
    181     -11.0421      1.00000
    182     -10.9039      1.00000
    183     -10.8260      1.00000
    184     -10.6764      1.00000
    185     -10.6063      1.00000
    186     -10.5030      1.00000
    187     -10.3388      1.00000
    188     -10.2455      1.00000
    189     -10.1923      1.00000
    190     -10.0941      1.00000
    191      -9.9871      1.00000
    192      -9.8655      1.00000
    193      -9.8357      1.00000
    194      -9.6685      1.00000
    195      -9.5758      1.00000
    196      -9.5005      1.00000
    197      -9.3979      1.00000
    198      -9.3597      1.00000
    199      -9.2987      1.00000
    200      -9.1651      1.00000
    201      -9.0659      1.00000
    202      -8.9983      1.00000
    203      -8.9963      1.00000
    204      -8.9491      1.00000
    205      -8.8729      1.00000
    206      -8.8595      1.00000
    207      -8.8309      1.00000
    208      -8.7866      1.00000
    209      -8.7137      1.00000
    210      -8.6708      1.00000
    211      -8.6532      1.00000
    212      -8.5294      1.00000
    213      -8.4885      1.00000
    214      -8.4544      1.00000
    215      -8.3337      1.00000
    216      -8.2763      1.00000
    217      -8.2564      1.00000
    218      -8.1412      1.00000
    219      -8.0449      1.00000
    220      -8.0202      1.00000
    221      -7.9511      1.00000
    222      -7.8196      1.00000
    223      -7.7692      1.00000
    224      -7.7018      1.00000
    225      -7.6923      1.00000
    226      -7.6459      1.00000
    227      -7.5987      1.00000
    228      -7.5404      1.00000
    229      -7.4826      1.00000
    230      -7.4430      1.00000
    231      -7.4117      1.00000
    232      -7.3911      1.00000
    233      -7.3496      1.00000
    234      -7.2843      1.00000
    235      -7.0927      1.00000
    236      -7.0267      1.00000
    237      -6.9676      1.00000
    238      -6.9194      1.00000
    239      -6.8613      1.00000
    240      -6.7715      1.00000
    241      -6.7226      1.00000
    242      -6.6663      1.00000
    243      -6.6083      1.00000
    244      -6.5855      1.00000
    245      -6.5236      1.00000
    246      -6.5145      1.00000
    247      -6.4504      1.00000
    248      -6.4254      1.00000
    249      -6.3829      1.00000
    250      -6.3517      1.00000
    251      -6.3097      1.00000
    252      -6.2856      1.00000
    253      -6.2550      1.00000
    254      -6.2220      1.00000
    255      -6.2098      1.00000
    256      -6.1664      1.00000
    257      -6.1383      1.00000
    258      -6.1192      1.00000
    259      -6.0673      1.00000
    260      -6.0333      1.00000
    261      -6.0146      1.00000
    262      -5.9922      1.00000
    263      -5.9596      1.00000
    264      -5.9305      1.00000
    265      -5.9133      1.00000
    266      -5.8772      1.00000
    267      -5.8649      1.00000
    268      -5.8262      1.00000
    269      -5.8134      1.00000
    270      -5.8058      1.00000
    271      -5.7811      1.00000
    272      -5.7370      1.00000
    273      -5.6944      1.00000
    274      -5.6452      1.00000
    275      -5.6270      1.00000
    276      -5.6057      1.00000
    277      -5.6033      1.00000
    278      -5.5958      1.00000
    279      -5.5713      1.00000
    280      -5.5356      1.00000
    281      -5.5201      1.00000
    282      -5.4877      1.00000
    283      -5.4506      1.00000
    284      -5.4315      1.00000
    285      -5.4134      1.00000
    286      -5.3808      1.00000
    287      -5.3519      1.00000
    288      -5.3352      1.00000
    289      -5.3144      1.00000
    290      -5.2960      1.00000
    291      -5.2486      1.00000
    292      -5.2324      1.00000
    293      -5.2173      1.00000
    294      -5.1752      1.00000
    295      -5.1321      1.00000
    296      -5.1061      1.00000
    297      -5.0643      1.00000
    298      -5.0419      1.00000
    299      -5.0199      1.00000
    300      -4.9869      1.00000
    301      -4.9197      1.00000
    302      -4.8961      1.00000
    303      -4.8443      1.00000
    304      -4.8187      1.00000
    305      -4.7623      1.00000
    306      -4.7404      1.00000
    307      -4.6992      1.00000
    308      -4.6653      1.00000
    309      -4.6233      1.00000
    310      -4.5888      1.00000
    311      -4.5594      1.00000
    312      -4.5241      1.00000
    313      -4.4705      1.00000
    314      -4.4657      1.00000
    315      -4.3836      1.00000
    316      -4.3674      1.00000
    317      -4.3259      1.00000
    318      -4.3129      1.00000
    319      -4.2628      1.00000
    320      -4.2534      1.00000
    321      -4.2327      1.00000
    322      -4.2237      1.00000
    323      -4.1250      1.00000
    324      -4.0686      1.00000
    325      -4.0626      1.00000
    326      -4.0394      1.00000
    327      -4.0200      1.00000
    328      -3.9530      1.00000
    329      -3.9232      1.00000
    330      -3.9110      1.00000
    331      -3.8971      1.00000
    332      -3.8748      1.00000
    333      -3.8450      1.00000
    334      -3.8064      1.00000
    335      -3.7544      1.00000
    336      -3.7471      1.00000
    337      -3.7228      1.00000
    338      -3.7175      1.00000
    339      -3.7038      1.00000
    340      -3.6640      1.00000
    341      -3.6488      1.00000
    342      -3.5892      1.00000
    343      -3.5485      1.00000
    344      -3.5350      1.00000
    345      -3.4548      1.00000
    346      -3.3676      1.00000
    347      -3.3276      1.00000
    348      -3.3037      1.00000
    349      -3.2735      1.00000
    350      -3.2464      1.00000
    351      -3.2180      1.00000
    352      -3.1732      1.00000
    353      -3.1654      1.00000
    354      -3.0864      1.00000
    355      -3.0607      1.00000
    356      -3.0086      1.00000
    357      -2.9442      1.00000
    358      -2.9289      1.00000
    359      -2.8922      1.00000
    360      -2.8494      1.00000
    361      -2.8267      1.00000
    362      -2.7947      1.00000
    363      -2.7632      1.00000
    364      -2.6987      1.00000
    365      -2.6315      1.00000
    366      -2.5379      1.00000
    367      -2.5069      1.00000
    368      -2.4293      1.00000
    369      -2.3640      1.00000
    370      -2.2942      1.00000
    371      -2.1880      1.00000
    372      -1.9140      1.00000
    373      -1.8219      1.00000
    374      -1.8200      1.00000
    375      -1.7148      1.00000
    376      -1.6618      1.00000
    377      -1.5296      1.00000
    378      -1.4893      1.00000
    379      -1.3607      1.00000
    380      -1.1127      1.00000
    381      -0.1271      1.00000
    382      -0.1109      1.00000
    383      -0.0926      1.00000
    384      -0.0775      1.00000
    385      -0.0377      1.00000
    386       0.8911      1.00000
    387       3.1476      0.00000
    388       4.0667      0.00000
    389       4.1411      0.00000
    390       4.4171      0.00000
    391       4.4502      0.00000
    392       4.5011      0.00000
    393       4.7591      0.00000
    394       4.8168      0.00000
    395       4.9321      0.00000
    396       5.0889      0.00000
    397       5.1269      0.00000
    398       5.2419      0.00000
    399       5.2516      0.00000
    400       5.4016      0.00000
    401       5.4540      0.00000
    402       5.4735      0.00000
    403       5.5704      0.00000
    404       5.6277      0.00000
    405       5.6882      0.00000
    406       5.7209      0.00000
    407       5.7553      0.00000
    408       5.7795      0.00000
    409       5.9200      0.00000
    410       5.9629      0.00000
    411       6.0115      0.00000
    412       6.0274      0.00000
    413       6.0415      0.00000
    414       6.0975      0.00000
    415       6.1463      0.00000
    416       6.1974      0.00000
    417       6.2357      0.00000
    418       6.3005      0.00000
    419       6.3606      0.00000
    420       6.3968      0.00000
    421       6.4262      0.00000
    422       6.5142      0.00000
    423       6.5338      0.00000
    424       6.5381      0.00000
    425       6.6444      0.00000
    426       6.7149      0.00000
    427       6.7508      0.00000
    428       6.7683      0.00000
    429       6.8085      0.00000
    430       6.8672      0.00000
    431       6.9147      0.00000
    432       6.9340      0.00000
    433       6.9525      0.00000
    434       7.0286      0.00000
    435       7.0421      0.00000
    436       7.0660      0.00000
    437       7.0990      0.00000
    438       7.1435      0.00000
    439       7.1828      0.00000
    440       7.2148      0.00000
    441       7.2406      0.00000
    442       7.2825      0.00000
    443       7.3148      0.00000
    444       7.3573      0.00000
    445       7.4003      0.00000
    446       7.4406      0.00000
    447       7.4458      0.00000
    448       7.4666      0.00000
    449       7.4928      0.00000
    450       7.5376      0.00000
    451       7.5776      0.00000
    452       7.5833      0.00000
    453       7.6292      0.00000
    454       7.6394      0.00000
    455       7.6645      0.00000
    456       7.7016      0.00000
    457       7.7413      0.00000
    458       7.7582      0.00000
    459       7.7769      0.00000
    460       7.7903      0.00000
    461       7.8157      0.00000
    462       7.8465      0.00000
    463       7.8820      0.00000
    464       7.9204      0.00000
    465       7.9544      0.00000
    466       7.9826      0.00000
    467       7.9980      0.00000
    468       8.0253      0.00000
    469       8.0824      0.00000
    470       8.1092      0.00000
    471       8.1155      0.00000
    472       8.1317      0.00000
    473       8.1679      0.00000
    474       8.2014      0.00000
    475       8.2159      0.00000
    476       8.2414      0.00000
    477       8.2751      0.00000
    478       8.3285      0.00000
    479       8.3553      0.00000
    480       8.3650      0.00000
    481       8.3904      0.00000
    482       8.4308      0.00000
    483       8.4801      0.00000
    484       8.5164      0.00000
    485       8.5405      0.00000
    486       8.5726      0.00000
    487       8.5895      0.00000
    488       8.6059      0.00000
    489       8.6267      0.00000
    490       8.6695      0.00000
    491       8.7096      0.00000
    492       8.7427      0.00000
    493       8.7809      0.00000
    494       8.8356      0.00000
    495       8.8694      0.00000
    496       8.8987      0.00000
    497       8.9275      0.00000
    498       8.9816      0.00000
    499       8.9927      0.00000
    500       9.0505      0.00000
    501       9.0751      0.00000
    502       9.1089      0.00000
    503       9.1193      0.00000
    504       9.1752      0.00000
    505       9.2500      0.00000
    506       9.2603      0.00000
    507       9.2894      0.00000
    508       9.3147      0.00000
    509       9.3467      0.00000
    510       9.4249      0.00000
    511       9.4487      0.00000
    512       9.4702      0.00000
    513       9.4984      0.00000
    514       9.5190      0.00000
    515       9.5779      0.00000
    516       9.5974      0.00000
    517       9.6562      0.00000
    518       9.6752      0.00000
    519       9.7123      0.00000
    520       9.7333      0.00000
 Fermi energy:         1.4085120464

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1405      1.00000
      2    -141.0640      1.00000
      3    -140.8054      1.00000
      4    -138.0427      1.00000
      5    -137.8312      1.00000
      6    -136.7078      1.00000
      7    -136.5778      1.00000
      8    -136.2496      1.00000
      9    -113.4632      1.00000
     10    -107.1369      1.00000
     11    -106.5475      1.00000
     12    -106.3316      1.00000
     13    -106.3129      1.00000
     14    -106.2599      1.00000
     15    -106.2448      1.00000
     16    -106.1887      1.00000
     17    -106.1685      1.00000
     18    -106.0493      1.00000
     19    -106.0329      1.00000
     20    -105.1129      1.00000
     21    -104.8992      1.00000
     22    -104.7925      1.00000
     23    -104.6679      1.00000
     24     -95.3856      1.00000
     25     -95.3556      1.00000
     26     -95.3361      1.00000
     27     -95.3055      1.00000
     28     -95.2907      1.00000
     29     -95.2591      1.00000
     30     -95.0539      1.00000
     31     -95.0185      1.00000
     32     -95.0014      1.00000
     33     -92.3361      1.00000
     34     -92.2263      1.00000
     35     -92.2135      1.00000
     36     -92.1254      1.00000
     37     -92.0127      1.00000
     38     -91.9941      1.00000
     39     -90.9312      1.00000
     40     -90.9240      1.00000
     41     -90.9114      1.00000
     42     -90.8235      1.00000
     43     -90.7927      1.00000
     44     -90.7622      1.00000
     45     -90.4750      1.00000
     46     -90.4660      1.00000
     47     -90.4543      1.00000
     48     -69.3986      1.00000
     49     -69.3435      1.00000
     50     -69.3402      1.00000
     51     -66.9062      1.00000
     52     -66.8606      1.00000
     53     -66.8313      1.00000
     54     -66.2999      1.00000
     55     -66.2865      1.00000
     56     -66.2409      1.00000
     57     -66.1052      1.00000
     58     -66.0685      1.00000
     59     -66.0601      1.00000
     60     -66.0529      1.00000
     61     -66.0120      1.00000
     62     -66.0105      1.00000
     63     -66.0089      1.00000
     64     -66.0036      1.00000
     65     -65.9990      1.00000
     66     -65.9813      1.00000
     67     -65.9629      1.00000
     68     -65.9511      1.00000
     69     -65.9347      1.00000
     70     -65.9283      1.00000
     71     -65.9196      1.00000
     72     -65.9175      1.00000
     73     -65.8708      1.00000
     74     -65.8375      1.00000
     75     -65.8040      1.00000
     76     -65.8011      1.00000
     77     -65.7785      1.00000
     78     -65.7757      1.00000
     79     -65.7527      1.00000
     80     -65.7059      1.00000
     81     -64.8913      1.00000
     82     -64.8523      1.00000
     83     -64.7792      1.00000
     84     -64.6783      1.00000
     85     -64.6360      1.00000
     86     -64.5676      1.00000
     87     -64.5652      1.00000
     88     -64.5183      1.00000
     89     -64.4739      1.00000
     90     -64.4383      1.00000
     91     -64.4027      1.00000
     92     -64.3471      1.00000
     93     -26.5836      1.00000
     94     -25.9331      1.00000
     95     -25.7899      1.00000
     96     -25.3011      1.00000
     97     -25.0850      1.00000
     98     -25.0125      1.00000
     99     -24.9969      1.00000
    100     -24.8575      1.00000
    101     -24.7521      1.00000
    102     -24.7114      1.00000
    103     -24.5438      1.00000
    104     -24.4982      1.00000
    105     -24.3818      1.00000
    106     -24.2138      1.00000
    107     -23.8793      1.00000
    108     -23.8457      1.00000
    109     -23.7879      1.00000
    110     -23.6686      1.00000
    111     -23.3997      1.00000
    112     -23.2104      1.00000
    113     -23.1565      1.00000
    114     -23.1124      1.00000
    115     -23.0544      1.00000
    116     -23.0467      1.00000
    117     -23.0186      1.00000
    118     -22.9800      1.00000
    119     -22.8453      1.00000
    120     -22.7936      1.00000
    121     -22.7380      1.00000
    122     -22.6424      1.00000
    123     -22.5041      1.00000
    124     -22.3953      1.00000
    125     -22.2912      1.00000
    126     -22.2488      1.00000
    127     -22.2220      1.00000
    128     -22.1604      1.00000
    129     -22.1156      1.00000
    130     -22.1073      1.00000
    131     -22.0818      1.00000
    132     -22.0595      1.00000
    133     -22.0240      1.00000
    134     -21.9974      1.00000
    135     -21.9784      1.00000
    136     -21.9709      1.00000
    137     -21.9297      1.00000
    138     -21.8031      1.00000
    139     -21.7700      1.00000
    140     -21.7260      1.00000
    141     -21.5618      1.00000
    142     -21.4396      1.00000
    143     -21.3831      1.00000
    144     -21.2278      1.00000
    145     -21.1623      1.00000
    146     -21.0152      1.00000
    147     -20.8640      1.00000
    148     -20.7745      1.00000
    149     -20.4073      1.00000
    150     -20.3558      1.00000
    151     -20.0012      1.00000
    152     -19.9981      1.00000
    153     -19.9572      1.00000
    154     -19.8470      1.00000
    155     -19.5914      1.00000
    156     -19.3099      1.00000
    157     -19.2952      1.00000
    158     -19.1331      1.00000
    159     -19.0190      1.00000
    160     -18.9286      1.00000
    161     -18.8778      1.00000
    162     -18.8415      1.00000
    163     -18.6365      1.00000
    164     -18.4807      1.00000
    165     -15.0787      1.00000
    166     -14.3915      1.00000
    167     -14.0190      1.00000
    168     -13.8360      1.00000
    169     -13.3219      1.00000
    170     -12.8829      1.00000
    171     -12.8334      1.00000
    172     -12.6171      1.00000
    173     -12.4813      1.00000
    174     -12.3089      1.00000
    175     -12.0837      1.00000
    176     -11.9335      1.00000
    177     -11.6155      1.00000
    178     -11.5085      1.00000
    179     -11.3734      1.00000
    180     -11.3155      1.00000
    181     -11.0388      1.00000
    182     -10.8957      1.00000
    183     -10.8228      1.00000
    184     -10.6737      1.00000
    185     -10.6034      1.00000
    186     -10.5023      1.00000
    187     -10.3382      1.00000
    188     -10.2449      1.00000
    189     -10.1876      1.00000
    190     -10.0937      1.00000
    191      -9.9860      1.00000
    192      -9.8617      1.00000
    193      -9.8342      1.00000
    194      -9.6672      1.00000
    195      -9.5755      1.00000
    196      -9.5001      1.00000
    197      -9.3968      1.00000
    198      -9.3570      1.00000
    199      -9.2978      1.00000
    200      -9.1638      1.00000
    201      -9.0626      1.00000
    202      -8.9969      1.00000
    203      -8.9955      1.00000
    204      -8.9476      1.00000
    205      -8.8723      1.00000
    206      -8.8579      1.00000
    207      -8.8286      1.00000
    208      -8.7829      1.00000
    209      -8.7119      1.00000
    210      -8.6686      1.00000
    211      -8.6511      1.00000
    212      -8.5288      1.00000
    213      -8.4860      1.00000
    214      -8.4517      1.00000
    215      -8.3330      1.00000
    216      -8.2610      1.00000
    217      -8.2473      1.00000
    218      -8.1384      1.00000
    219      -8.0432      1.00000
    220      -8.0175      1.00000
    221      -7.9487      1.00000
    222      -7.8154      1.00000
    223      -7.7623      1.00000
    224      -7.7000      1.00000
    225      -7.6859      1.00000
    226      -7.6438      1.00000
    227      -7.5958      1.00000
    228      -7.5375      1.00000
    229      -7.4813      1.00000
    230      -7.4422      1.00000
    231      -7.4053      1.00000
    232      -7.3890      1.00000
    233      -7.3427      1.00000
    234      -7.2838      1.00000
    235      -7.0917      1.00000
    236      -7.0244      1.00000
    237      -6.9655      1.00000
    238      -6.9175      1.00000
    239      -6.8594      1.00000
    240      -6.7704      1.00000
    241      -6.7146      1.00000
    242      -6.6642      1.00000
    243      -6.6071      1.00000
    244      -6.5817      1.00000
    245      -6.5215      1.00000
    246      -6.5121      1.00000
    247      -6.4492      1.00000
    248      -6.4226      1.00000
    249      -6.3799      1.00000
    250      -6.3250      1.00000
    251      -6.2904      1.00000
    252      -6.2781      1.00000
    253      -6.2367      1.00000
    254      -6.2185      1.00000
    255      -6.2038      1.00000
    256      -6.1626      1.00000
    257      -6.1322      1.00000
    258      -6.1119      1.00000
    259      -6.0658      1.00000
    260      -6.0274      1.00000
    261      -6.0134      1.00000
    262      -5.9908      1.00000
    263      -5.9561      1.00000
    264      -5.9257      1.00000
    265      -5.9109      1.00000
    266      -5.8737      1.00000
    267      -5.8627      1.00000
    268      -5.8220      1.00000
    269      -5.8129      1.00000
    270      -5.8029      1.00000
    271      -5.7784      1.00000
    272      -5.7361      1.00000
    273      -5.6936      1.00000
    274      -5.6434      1.00000
    275      -5.6261      1.00000
    276      -5.6029      1.00000
    277      -5.6020      1.00000
    278      -5.5935      1.00000
    279      -5.5705      1.00000
    280      -5.5332      1.00000
    281      -5.5167      1.00000
    282      -5.4862      1.00000
    283      -5.4488      1.00000
    284      -5.4309      1.00000
    285      -5.4129      1.00000
    286      -5.3796      1.00000
    287      -5.3508      1.00000
    288      -5.3342      1.00000
    289      -5.3131      1.00000
    290      -5.2933      1.00000
    291      -5.2470      1.00000
    292      -5.2310      1.00000
    293      -5.2162      1.00000
    294      -5.1726      1.00000
    295      -5.1295      1.00000
    296      -5.1000      1.00000
    297      -5.0624      1.00000
    298      -5.0414      1.00000
    299      -5.0179      1.00000
    300      -4.9827      1.00000
    301      -4.9190      1.00000
    302      -4.8942      1.00000
    303      -4.8407      1.00000
    304      -4.8069      1.00000
    305      -4.7596      1.00000
    306      -4.7304      1.00000
    307      -4.6943      1.00000
    308      -4.6638      1.00000
    309      -4.6215      1.00000
    310      -4.5845      1.00000
    311      -4.5589      1.00000
    312      -4.5222      1.00000
    313      -4.4655      1.00000
    314      -4.4647      1.00000
    315      -4.3824      1.00000
    316      -4.3655      1.00000
    317      -4.3240      1.00000
    318      -4.3080      1.00000
    319      -4.2625      1.00000
    320      -4.2520      1.00000
    321      -4.2322      1.00000
    322      -4.2224      1.00000
    323      -4.1246      1.00000
    324      -4.0652      1.00000
    325      -4.0603      1.00000
    326      -4.0343      1.00000
    327      -4.0169      1.00000
    328      -3.9516      1.00000
    329      -3.9212      1.00000
    330      -3.9076      1.00000
    331      -3.8963      1.00000
    332      -3.8740      1.00000
    333      -3.8446      1.00000
    334      -3.8053      1.00000
    335      -3.7538      1.00000
    336      -3.7453      1.00000
    337      -3.7214      1.00000
    338      -3.7150      1.00000
    339      -3.7035      1.00000
    340      -3.6619      1.00000
    341      -3.6483      1.00000
    342      -3.5883      1.00000
    343      -3.5479      1.00000
    344      -3.5337      1.00000
    345      -3.4538      1.00000
    346      -3.3673      1.00000
    347      -3.3274      1.00000
    348      -3.3031      1.00000
    349      -3.2730      1.00000
    350      -3.2365      1.00000
    351      -3.2168      1.00000
    352      -3.1702      1.00000
    353      -3.1628      1.00000
    354      -3.0798      1.00000
    355      -3.0563      1.00000
    356      -3.0037      1.00000
    357      -2.9424      1.00000
    358      -2.9280      1.00000
    359      -2.8918      1.00000
    360      -2.8491      1.00000
    361      -2.8257      1.00000
    362      -2.7938      1.00000
    363      -2.7601      1.00000
    364      -2.6959      1.00000
    365      -2.6300      1.00000
    366      -2.5376      1.00000
    367      -2.5065      1.00000
    368      -2.4289      1.00000
    369      -2.3638      1.00000
    370      -2.2935      1.00000
    371      -2.1878      1.00000
    372      -1.9139      1.00000
    373      -1.8219      1.00000
    374      -1.8200      1.00000
    375      -1.7140      1.00000
    376      -1.6617      1.00000
    377      -1.5295      1.00000
    378      -1.4892      1.00000
    379      -1.3607      1.00000
    380      -1.1123      1.00000
    381       0.0556      1.00000
    382       0.0626      1.00000
    383       0.0777      1.00000
    384       0.0911      1.00000
    385       0.3447      1.00000
    386       2.3650      0.00000
    387       3.2354      0.00000
    388       4.1347      0.00000
    389       4.2160      0.00000
    390       4.4412      0.00000
    391       4.5273      0.00000
    392       4.6455      0.00000
    393       4.8229      0.00000
    394       4.8502      0.00000
    395       5.0180      0.00000
    396       5.1701      0.00000
    397       5.2193      0.00000
    398       5.2732      0.00000
    399       5.3271      0.00000
    400       5.4339      0.00000
    401       5.4863      0.00000
    402       5.4983      0.00000
    403       5.6153      0.00000
    404       5.6503      0.00000
    405       5.7134      0.00000
    406       5.7837      0.00000
    407       5.7918      0.00000
    408       5.8149      0.00000
    409       5.9744      0.00000
    410       5.9889      0.00000
    411       6.0181      0.00000
    412       6.0451      0.00000
    413       6.0831      0.00000
    414       6.1459      0.00000
    415       6.1611      0.00000
    416       6.2190      0.00000
    417       6.2779      0.00000
    418       6.3115      0.00000
    419       6.3870      0.00000
    420       6.4234      0.00000
    421       6.4390      0.00000
    422       6.5340      0.00000
    423       6.5440      0.00000
    424       6.5910      0.00000
    425       6.6537      0.00000
    426       6.7210      0.00000
    427       6.7690      0.00000
    428       6.7935      0.00000
    429       6.8176      0.00000
    430       6.8934      0.00000
    431       6.9268      0.00000
    432       6.9430      0.00000
    433       6.9947      0.00000
    434       7.0440      0.00000
    435       7.0521      0.00000
    436       7.0782      0.00000
    437       7.1186      0.00000
    438       7.1735      0.00000
    439       7.1963      0.00000
    440       7.2316      0.00000
    441       7.2563      0.00000
    442       7.2918      0.00000
    443       7.3260      0.00000
    444       7.3625      0.00000
    445       7.4158      0.00000
    446       7.4506      0.00000
    447       7.4584      0.00000
    448       7.4804      0.00000
    449       7.5081      0.00000
    450       7.5415      0.00000
    451       7.5869      0.00000
    452       7.5903      0.00000
    453       7.6358      0.00000
    454       7.6488      0.00000
    455       7.6862      0.00000
    456       7.7136      0.00000
    457       7.7485      0.00000
    458       7.7728      0.00000
    459       7.7941      0.00000
    460       7.8017      0.00000
    461       7.8309      0.00000
    462       7.8530      0.00000
    463       7.8958      0.00000
    464       7.9338      0.00000
    465       7.9708      0.00000
    466       7.9981      0.00000
    467       8.0095      0.00000
    468       8.0341      0.00000
    469       8.0921      0.00000
    470       8.1151      0.00000
    471       8.1268      0.00000
    472       8.1406      0.00000
    473       8.1765      0.00000
    474       8.2103      0.00000
    475       8.2199      0.00000
    476       8.2603      0.00000
    477       8.2820      0.00000
    478       8.3373      0.00000
    479       8.3646      0.00000
    480       8.3744      0.00000
    481       8.4133      0.00000
    482       8.4380      0.00000
    483       8.4924      0.00000
    484       8.5267      0.00000
    485       8.5564      0.00000
    486       8.5777      0.00000
    487       8.5989      0.00000
    488       8.6127      0.00000
    489       8.6344      0.00000
    490       8.6839      0.00000
    491       8.7149      0.00000
    492       8.7526      0.00000
    493       8.7961      0.00000
    494       8.8556      0.00000
    495       8.8841      0.00000
    496       8.9073      0.00000
    497       8.9469      0.00000
    498       8.9879      0.00000
    499       8.9979      0.00000
    500       9.0529      0.00000
    501       9.0859      0.00000
    502       9.1166      0.00000
    503       9.1328      0.00000
    504       9.1983      0.00000
    505       9.2570      0.00000
    506       9.2666      0.00000
    507       9.3037      0.00000
    508       9.3234      0.00000
    509       9.3587      0.00000
    510       9.4416      0.00000
    511       9.4530      0.00000
    512       9.4866      0.00000
    513       9.5055      0.00000
    514       9.5256      0.00000
    515       9.5834      0.00000
    516       9.6104      0.00000
    517       9.6634      0.00000
    518       9.6883      0.00000
    519       9.7248      0.00000
    520       9.7714      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
-79.965  15.975 -16.257  -0.004   0.007  -0.010  -0.002   0.007
 15.975   3.731  -6.565  -0.001  -0.010   0.002  -0.002  -0.011
-16.257  -6.565  15.479   0.001   0.013  -0.003  -0.003   0.004
 -0.004  -0.001   0.001 -72.972   0.004  -0.013 -63.627   0.004
  0.007  -0.010   0.013   0.004 -72.941  -0.004   0.004 -63.597
 -0.010   0.002  -0.003  -0.013  -0.004 -72.985  -0.011  -0.003
 -0.002  -0.002  -0.003 -63.627   0.004  -0.011 -55.532   0.004
  0.007  -0.011   0.004   0.004 -63.597  -0.003   0.004 -55.505
 -0.008   0.001  -0.004  -0.011  -0.003 -63.638  -0.009  -0.002
  0.011   0.006  -0.029   8.752  -0.008  -0.009   5.162  -0.010
  0.046   0.020  -0.063  -0.008   8.747  -0.006  -0.010   5.139
 -0.002   0.002  -0.013  -0.009  -0.006   8.746  -0.008  -0.004
 -0.014   0.004  -0.007  -0.006  -0.002   0.001  -0.006  -0.002
  0.005   0.004  -0.000   0.017   0.002  -0.002   0.014   0.001
  0.029   0.004   0.045  -0.001   0.019   0.004  -0.001   0.011
 -0.004   0.002  -0.012  -0.002  -0.005   0.015  -0.002  -0.004
 -0.007   0.001  -0.002  -0.002  -0.001  -0.005  -0.002  -0.001
  0.014  -0.003   0.002   0.004   0.000  -0.003   0.003   0.000
  0.007  -0.001  -0.021  -0.014  -0.007   0.000  -0.016  -0.007
  0.013   0.011  -0.105  -0.001  -0.045   0.000   0.000  -0.038
  0.002  -0.004   0.012   0.000   0.008  -0.014   0.000   0.005
  0.006  -0.001   0.002   0.002   0.000   0.003   0.004   0.000
 -0.013   0.001  -0.002  -0.001   0.001   0.008  -0.000   0.002
 -0.016  -0.010   0.007   0.019   0.012   0.001   0.018   0.013
 -0.038  -0.045   0.022   0.000   0.067  -0.004   0.000   0.067
 -0.002   0.005  -0.000   0.001  -0.008   0.020   0.002  -0.007
 -0.005   0.001  -0.002  -0.004   0.000  -0.000  -0.004   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.000   0.002   0.000   0.001   0.003   0.001   0.001
 -0.002  -0.000   0.008   0.011   0.004   0.001   0.006   0.003
 -0.011  -0.001   0.033  -0.002   0.003   0.002  -0.002  -0.000
  0.002   0.000  -0.007   0.001   0.004   0.010   0.001   0.003
 -0.000  -0.000   0.001  -0.003  -0.001  -0.001  -0.002  -0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000  -0.000
  0.002   0.001  -0.001   0.002   0.000   0.005   0.002   0.000
  0.003   0.002   0.000   0.002  -0.003  -0.006   0.002  -0.003
  0.002   0.003   0.003  -0.030  -0.002  -0.006  -0.030  -0.004
  0.010   0.014   0.004   0.007   0.026  -0.011   0.007   0.015
 -0.003  -0.003   0.001  -0.006  -0.016  -0.030  -0.005  -0.014
  0.001   0.001  -0.001   0.006   0.003   0.004   0.006   0.002
 -0.000   0.000  -0.000  -0.006   0.001   0.003  -0.005   0.001
 pseudopotential strength for first ion, spin component:           2
-79.933  15.943 -16.261  -0.003  -0.017  -0.005  -0.003  -0.017
 15.943   3.753  -6.498  -0.002   0.003  -0.001  -0.002   0.004
-16.261  -6.498  15.869  -0.006  -0.046   0.002  -0.004  -0.027
 -0.003  -0.002  -0.006 -72.889   0.002  -0.000 -63.566   0.003
 -0.017   0.003  -0.046   0.002 -72.897   0.001   0.003 -63.551
 -0.005  -0.001   0.002  -0.000   0.001 -72.889  -0.001  -0.001
 -0.003  -0.002  -0.004 -63.566   0.003  -0.001 -55.484   0.004
 -0.017   0.004  -0.027   0.003 -63.551  -0.001   0.004 -55.457
 -0.004  -0.002   0.000  -0.001  -0.001 -63.566  -0.001  -0.003
  0.004   0.004  -0.000   8.823  -0.016   0.005   5.239  -0.018
 -0.025  -0.002   0.056  -0.016   8.617   0.020  -0.018   5.011
  0.006   0.005  -0.012   0.005   0.020   8.826   0.006   0.022
  0.000  -0.003   0.005  -0.004  -0.001   0.003  -0.004  -0.001
  0.003   0.008  -0.008   0.017  -0.001  -0.001   0.018  -0.001
  0.004   0.063  -0.071  -0.005  -0.009   0.005  -0.005  -0.006
 -0.000  -0.010   0.013  -0.001   0.000   0.016  -0.001   0.000
  0.000  -0.001   0.001  -0.005  -0.001  -0.004  -0.005  -0.001
 -0.003   0.001   0.002   0.000  -0.001  -0.004  -0.001  -0.000
  0.012  -0.004  -0.024  -0.005  -0.001  -0.001  -0.002  -0.002
  0.095  -0.031  -0.147   0.004   0.010  -0.001   0.003   0.008
 -0.015   0.005   0.022  -0.001  -0.002  -0.005  -0.000  -0.002
 -0.001   0.000   0.000   0.004  -0.000   0.000   0.004  -0.000
  0.007   0.003  -0.000   0.005   0.003   0.001   0.006   0.003
 -0.025  -0.013   0.007  -0.034  -0.003   0.003  -0.035  -0.002
 -0.184  -0.084   0.041  -0.001  -0.055  -0.002  -0.001  -0.052
  0.029   0.013  -0.006   0.003   0.006  -0.032   0.003   0.007
  0.002   0.001  -0.000   0.001   0.001   0.004   0.001   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000
 -0.002  -0.000   0.005  -0.004  -0.004   0.004  -0.003  -0.003
 -0.001  -0.001   0.000   0.026   0.011  -0.001   0.019   0.007
 -0.005  -0.003  -0.002  -0.000   0.068  -0.001  -0.000   0.049
  0.001   0.001   0.000  -0.001  -0.014   0.026  -0.001  -0.011
 -0.001  -0.000   0.002  -0.004  -0.001  -0.003  -0.003  -0.000
  0.000   0.000  -0.000   0.002   0.000  -0.001   0.001   0.000
  0.002   0.001   0.001   0.001  -0.000   0.002   0.001  -0.000
  0.003   0.003   0.001   0.003   0.010  -0.005   0.005   0.010
  0.002  -0.000   0.002  -0.021  -0.022   0.005  -0.034  -0.024
  0.010  -0.003   0.009  -0.003  -0.133   0.011  -0.002  -0.144
 -0.002   0.000  -0.002   0.005   0.032  -0.021   0.004   0.033
  0.001   0.001  -0.000   0.005   0.001   0.001   0.006   0.002
 -0.000  -0.000   0.000  -0.002  -0.001   0.001  -0.003  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000
  0.005   1.101  -0.001  -0.089  -0.131  -0.046   0.095   0.140   0.050  -0.003  -0.006  -0.001   0.009  -0.059  -0.319   0.041
  0.005  -0.001   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.089   0.000   2.041   0.122   0.008  -0.061  -0.130  -0.009   0.003   0.003   0.000  -0.024   0.022  -0.005  -0.022
 -0.001  -0.131   0.003   0.122   2.894  -0.046  -0.130  -0.972   0.049   0.003   0.026  -0.001  -0.008  -0.044  -0.137   0.001
  0.000  -0.046  -0.000   0.008  -0.046   2.034  -0.009   0.049  -0.053   0.000  -0.001   0.003  -0.035  -0.023   0.030   0.006
 -0.000   0.095  -0.000  -0.061  -0.130  -0.009   0.087   0.139   0.010  -0.002  -0.004  -0.000   0.026  -0.025   0.006   0.024
  0.001   0.140  -0.003  -0.130  -0.972   0.049   0.139   1.059  -0.052  -0.004  -0.027   0.001   0.009   0.048   0.149  -0.002
 -0.000   0.050   0.000  -0.009   0.049  -0.053   0.010  -0.052   0.079  -0.000   0.001  -0.002   0.038   0.025  -0.032  -0.007
  0.000  -0.003   0.000   0.003   0.003   0.000  -0.002  -0.004  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.001
  0.001  -0.006   0.000   0.003   0.026  -0.001  -0.004  -0.027   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.004   0.000
  0.000  -0.001  -0.000   0.000  -0.001   0.003  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.001  -0.001   0.001   0.001
  0.000   0.009   0.000  -0.024  -0.008  -0.035   0.026   0.009   0.038  -0.001  -0.000  -0.001   2.000  -0.002   0.005  -0.002
 -0.000  -0.059   0.000   0.022  -0.044  -0.023  -0.025   0.048   0.025   0.002  -0.001  -0.001  -0.002   1.997  -0.016   0.001
 -0.001  -0.319   0.000  -0.005  -0.137   0.030   0.006   0.149  -0.032  -0.000  -0.004   0.001   0.005  -0.016   1.896   0.015
  0.000   0.041   0.000  -0.022   0.001   0.006   0.024  -0.002  -0.007  -0.001   0.000   0.001  -0.002   0.001   0.015   1.999
 -0.000   0.004   0.000   0.009  -0.001  -0.024  -0.010   0.001   0.026  -0.000  -0.000  -0.001  -0.003   0.002   0.003  -0.000
 -0.000   0.002  -0.000  -0.002  -0.002   0.000   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.009   0.001  -0.001  -0.000
 -0.000   0.008   0.000   0.006   0.009   0.001  -0.007  -0.010  -0.001   0.000   0.000   0.000   0.001  -0.011   0.001  -0.001
 -0.001   0.027   0.000   0.008   0.074  -0.004  -0.008  -0.081   0.004   0.000   0.002  -0.000  -0.001   0.001  -0.007  -0.000
  0.000  -0.002  -0.000   0.000  -0.012   0.007   0.000   0.013  -0.009   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.012
 -0.000   0.000  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   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   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000   0.002   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   0.004   0.000   0.001   0.011  -0.001  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.002   0.000   0.002  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.001   0.001
  0.000   0.002   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.007   0.001  -0.000   0.002
  0.000  -0.001  -0.000  -0.010  -0.011  -0.000   0.005   0.009   0.000  -0.000  -0.000  -0.000  -0.001  -0.005   0.000   0.001
  0.002  -0.006  -0.000  -0.003  -0.046   0.001   0.004   0.038  -0.002  -0.000  -0.001   0.000  -0.001  -0.001  -0.006  -0.001
 -0.000   0.001   0.000   0.000   0.008  -0.010   0.000  -0.007   0.005  -0.000   0.000  -0.000   0.000   0.001   0.002  -0.004
  0.000   0.000   0.000   0.001   0.001   0.001  -0.000  -0.001  -0.001   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   0.000   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   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
  0.000  -0.001  -0.000   0.000  -0.005  -0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.000   0.000   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   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000
  0.000   0.638  -0.001  -0.106  -0.483   0.002   0.115   0.527  -0.002  -0.003  -0.015   0.000  -0.019   0.019   0.255  -0.055
 -0.000  -0.001   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   0.000
  0.000  -0.106   0.000   0.023   0.072   0.004  -0.023  -0.079  -0.004   0.001   0.002   0.000   0.004  -0.071  -0.016   0.003
 -0.001  -0.483   0.001   0.072   0.331   0.003  -0.079  -0.370  -0.001   0.002   0.010   0.000   0.007  -0.021  -0.191   0.026
  0.000   0.002  -0.000   0.004   0.003   0.010  -0.004  -0.001  -0.008   0.000   0.000   0.000  -0.017  -0.003  -0.004  -0.070
 -0.000   0.115  -0.000  -0.023  -0.079  -0.004   0.021   0.086   0.003  -0.001  -0.002  -0.000  -0.005   0.078   0.018  -0.003
  0.001   0.527  -0.001  -0.079  -0.370  -0.001   0.086   0.413  -0.001  -0.002  -0.012   0.000  -0.008   0.023   0.208  -0.028
 -0.000  -0.002   0.000  -0.004  -0.001  -0.008   0.003  -0.001   0.005  -0.000   0.000  -0.000   0.018   0.004   0.005   0.076
 -0.000  -0.003   0.000   0.001   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.003  -0.000   0.000
 -0.001  -0.015   0.000   0.002   0.010   0.000  -0.002  -0.012   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.007   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  -0.000  -0.003
 -0.000  -0.019   0.000   0.004   0.007  -0.017  -0.005  -0.008   0.018   0.000   0.000  -0.001  -0.004  -0.001  -0.007  -0.001
  0.000   0.019  -0.000  -0.071  -0.021  -0.003   0.078   0.023   0.004  -0.003  -0.001  -0.000  -0.001  -0.006   0.008  -0.004
  0.001   0.255  -0.002  -0.016  -0.191  -0.004   0.018   0.208   0.005  -0.000  -0.007  -0.000  -0.007   0.008   0.083  -0.019
 -0.000  -0.055   0.000   0.003   0.026  -0.070  -0.003  -0.028   0.076   0.000   0.001  -0.003  -0.001  -0.004  -0.019  -0.003
 -0.000  -0.005   0.000   0.013   0.002   0.001  -0.014  -0.003  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.002   0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.001
  0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.010  -0.001   0.000
  0.001  -0.017   0.000   0.002   0.012   0.000  -0.002  -0.012  -0.000   0.000   0.000   0.000   0.001  -0.001  -0.001   0.003
 -0.000   0.005  -0.000  -0.001  -0.003   0.001   0.001   0.004  -0.001  -0.000  -0.000   0.000   0.001   0.000   0.002   0.010
 -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   0.001   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
 -0.001  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -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   0.000  -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   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.000   0.001
  0.000   0.003  -0.000   0.004  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.008   0.002  -0.000
  0.001   0.007  -0.000  -0.001  -0.001   0.001   0.001   0.007  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.013  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.005   0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001   0.008
 -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -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   0.000
  0.000   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   0.000  -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  -0.000  -0.000   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
 -0.000  -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  -0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2479: real time      0.2487
    STRESS:  cpu time      2.5168: real time      2.5239
    FORCOR:  cpu time      0.3992: real time      0.4001
    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  1006.46201  1006.46201  1006.46201
  Ewald     795.32400 -2354.85471 -4138.64047   639.53623   960.17993  -345.89548
  Hartree 23768.04712 20926.60497 19282.67172   478.46656   969.94194  -364.96450
  E(xc)   -4579.13979 -4579.09980 -4578.14378    -0.53364     0.41123    -0.26065
  Local  -39966.73904-33973.65766-30530.09785 -1114.44952 -1936.08933   709.93390
  n-local   445.84314   430.81106   417.75850     9.32889    -5.80708     1.58531
  augment  3755.89156  3755.68823  3753.69269    -1.15162     0.85956    -0.36707
  Kinetic 14774.40401 14787.97485 14786.04254   -11.15372    10.49787    -0.08864
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.09300    -0.07106    -0.25464     0.04318    -0.00587    -0.05713
  in kB       0.06552    -0.05006    -0.17938     0.03042    -0.00414    -0.04025
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2274.34
      direct lattice vectors                 reciprocal lattice vectors
    13.707039216  0.196931909  0.050280209     0.072362106  0.041245783  0.000142464
    -6.682151577 11.723692422 -0.128572902    -0.001218734  0.084611973  0.000844001
     0.051757891 -0.139297263 14.039436322    -0.000270316  0.000627159  0.071235150

  length of vectors
    13.708546033 13.494911808 14.040222749     0.083291712  0.084624959  0.071238424


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.767E+03 0.464E+03 -.108E+04   -.766E+03 -.461E+03 0.109E+04   -.767E+00 -.282E+01 -.774E+01
   -.490E+02 0.233E+03 0.161E+03   0.421E+02 -.232E+03 -.158E+03   0.683E+01 -.110E+01 -.220E+01
   0.225E+02 -.275E+03 -.915E+02   -.240E+02 0.287E+03 0.935E+02   0.145E+01 -.115E+02 -.202E+01
   -.186E+03 -.185E+03 0.126E+03   0.187E+03 0.189E+03 -.126E+03   -.694E+00 -.406E+01 -.774E+00
   0.118E+03 0.857E+02 -.314E+03   -.113E+03 -.868E+02 0.311E+03   -.477E+01 0.108E+01 0.248E+01
   -.602E+02 -.309E+03 -.220E+03   0.580E+02 0.309E+03 0.222E+03   0.216E+01 0.173E+00 -.149E+01
   -.269E+03 -.120E+03 0.212E+03   0.271E+03 0.122E+03 -.213E+03   -.178E+01 -.138E+01 0.141E+01
   -.286E+02 0.350E+03 0.293E+03   0.186E+02 -.342E+03 -.284E+03   0.100E+02 -.781E+01 -.859E+01
   0.187E+02 0.343E+03 0.254E+03   -.175E+02 -.341E+03 -.253E+03   -.124E+01 -.155E+01 -.134E+01
   -.164E+03 -.177E+03 0.227E+03   0.163E+03 0.170E+03 -.230E+03   0.828E+00 0.719E+01 0.278E+01
   0.668E+02 0.297E+03 0.193E+03   -.544E+02 -.299E+03 -.194E+03   -.125E+02 0.159E+01 0.147E+01
   -.200E+03 0.272E+02 -.175E+03   0.208E+03 -.348E+02 0.173E+03   -.786E+01 0.767E+01 0.232E+01
   0.441E+02 -.401E+03 0.116E+03   -.505E+02 0.401E+03 -.117E+03   0.640E+01 0.792E+00 0.486E+00
   0.244E+03 -.881E+02 0.324E+03   -.245E+03 0.898E+02 -.316E+03   0.887E+00 -.173E+01 -.827E+01
   -.213E+03 -.144E+03 0.185E+03   0.213E+03 0.144E+03 -.192E+03   0.898E+00 -.291E+00 0.666E+01
   -.150E+03 0.271E+03 0.323E+03   0.155E+03 -.275E+03 -.324E+03   -.495E+01 0.449E+01 0.122E+01
   -.238E+03 0.886E+02 -.164E+03   0.237E+03 -.903E+02 0.170E+03   0.739E+00 0.166E+01 -.657E+01
   -.274E+03 0.111E+03 -.282E+03   0.274E+03 -.115E+03 0.275E+03   0.477E+00 0.387E+01 0.745E+01
   0.249E+03 -.663E+02 0.205E+03   -.248E+03 0.707E+02 -.193E+03   -.702E+00 -.435E+01 -.118E+02
   0.334E+03 -.144E+03 0.136E+03   -.323E+03 0.142E+03 -.144E+03   -.108E+02 0.245E+01 0.858E+01
   -.365E+02 -.304E+03 -.204E+03   0.259E+02 0.305E+03 0.206E+03   0.106E+02 -.129E+01 -.192E+01
   0.155E+03 0.185E+03 -.159E+03   -.158E+03 -.177E+03 0.164E+03   0.258E+01 -.792E+01 -.478E+01
   0.662E+02 -.274E+03 -.366E+03   -.652E+02 0.272E+03 0.354E+03   -.970E+00 0.270E+01 0.124E+02
   0.118E+03 0.613E+02 -.845E+02   -.119E+03 -.597E+02 0.903E+02   0.191E+01 -.168E+01 -.598E+01
   0.357E+02 0.627E+02 -.146E+03   -.328E+02 -.672E+02 0.144E+03   -.297E+01 0.470E+01 0.281E+01
   -.506E+02 -.130E+03 -.110E+03   0.552E+02 0.131E+03 0.107E+03   -.483E+01 -.709E+00 0.362E+01
   0.842E+02 -.112E+03 0.896E+02   -.880E+02 0.115E+03 -.857E+02   0.395E+01 -.295E+01 -.414E+01
   0.314E+02 -.153E+03 0.143E+03   -.319E+02 0.153E+03 -.149E+03   0.582E+00 -.200E+00 0.612E+01
   -.736E+02 0.689E+02 -.952E+02   0.740E+02 -.679E+02 0.102E+03   -.453E+00 -.953E+00 -.671E+01
   -.656E+02 0.123E+03 -.136E+03   0.616E+02 -.122E+03 0.130E+03   0.419E+01 -.135E+01 0.560E+01
   -.110E+03 0.148E+03 0.772E-01   0.110E+03 -.150E+03 -.229E+01   -.399E+00 0.248E+01 0.231E+01
   0.347E+02 0.942E+02 0.389E+02   -.342E+02 -.949E+02 -.342E+02   -.520E+00 0.657E+00 -.494E+01
   -.103E+03 -.566E+02 0.739E+02   0.100E+03 0.610E+02 -.719E+02   0.305E+01 -.466E+01 -.214E+01
   -.120E+03 -.587E+02 0.117E+03   0.121E+03 0.559E+02 -.117E+03   -.765E+00 0.291E+01 -.169E-01
   0.157E+03 0.175E+02 -.789E+02   -.151E+03 -.229E+02 0.774E+02   -.593E+01 0.558E+01 0.160E+01
   0.613E+02 -.714E+02 0.113E+03   -.594E+02 0.711E+02 -.119E+03   -.200E+01 0.339E+00 0.636E+01
   0.100E+03 0.109E+03 -.363E+02   -.988E+02 -.104E+03 0.381E+02   -.170E+01 -.479E+01 -.187E+01
   -.981E+02 0.233E+03 -.960E+02   0.137E+03 -.231E+03 0.979E+02   -.390E+02 -.170E+01 -.185E+01
   -.233E+03 0.217E+03 -.980E+02   0.252E+03 -.234E+03 0.945E+02   -.186E+02 0.164E+02 0.359E+01
   0.722E+02 -.118E+03 -.276E+03   -.532E+02 0.129E+03 0.298E+03   -.190E+02 -.118E+02 -.222E+02
   -.658E+02 -.246E+03 0.324E+03   0.811E+02 0.251E+03 -.349E+03   -.154E+02 -.571E+01 0.256E+02
   0.199E+03 0.165E+02 0.259E+03   -.206E+03 0.941E+00 -.282E+03   0.750E+01 -.175E+02 0.228E+02
   0.111E+02 -.123E+03 -.346E+03   0.117E+02 0.135E+03 0.368E+03   -.229E+02 -.118E+02 -.228E+02
   -.721E+02 -.103E+03 0.282E+03   0.941E+02 0.844E+02 -.297E+03   -.221E+02 0.191E+02 0.147E+02
   0.101E+03 -.131E+03 -.149E+03   -.716E+02 0.150E+03 0.152E+03   -.296E+02 -.181E+02 -.392E+01
   0.253E+03 -.216E+03 0.195E+03   -.273E+03 0.233E+03 -.196E+03   0.202E+02 -.170E+02 0.116E+01
   0.179E+03 -.186E+03 0.125E+03   -.193E+03 0.207E+03 -.123E+03   0.141E+02 -.213E+02 -.183E+01
   -.207E+03 -.773E+02 -.356E+03   0.211E+03 0.636E+02 0.381E+03   -.352E+01 0.137E+02 -.257E+02
   -.148E+03 -.153E+03 0.362E+03   0.167E+03 0.137E+03 -.383E+03   -.195E+02 0.163E+02 0.206E+02
   0.641E+02 0.101E+03 -.297E+03   -.832E+02 -.832E+02 0.319E+03   0.192E+02 -.181E+02 -.215E+02
   -.595E+02 0.117E+03 0.248E+03   0.344E+02 -.128E+03 -.266E+03   0.251E+02 0.117E+02 0.181E+02
   0.119E+03 0.142E+03 -.414E+03   -.139E+03 -.131E+03 0.443E+03   0.199E+02 -.113E+02 -.293E+02
   -.787E+02 0.348E+02 0.179E+03   0.577E+02 -.385E+02 -.184E+03   0.211E+02 0.372E+01 0.463E+01
   0.798E+02 0.148E+03 0.270E+02   -.952E+02 -.135E+03 -.132E+02   0.154E+02 -.126E+02 -.138E+02
   0.105E+03 0.149E+03 0.440E+03   -.109E+03 -.156E+03 -.465E+03   0.416E+01 0.766E+01 0.246E+02
   -.107E+03 -.845E+02 -.214E+03   0.104E+03 0.829E+02 0.236E+03   0.301E+01 0.161E+01 -.220E+02
   -.835E+02 -.162E+03 -.139E+03   0.803E+02 0.165E+03 0.151E+03   0.321E+01 -.241E+01 -.121E+02
   0.342E+03 0.900E+02 0.170E+03   -.365E+03 -.119E+03 -.175E+03   0.232E+02 0.291E+02 0.436E+01
   -.473E+02 0.465E+03 -.915E+01   0.642E+02 -.493E+03 0.160E+02   -.170E+02 0.280E+02 -.690E+01
   -.341E+03 -.272E+03 0.167E+02   0.350E+03 0.298E+03 -.988E+01   -.998E+01 -.271E+02 -.685E+01
   0.285E+03 0.554E+02 0.327E+02   -.312E+03 -.787E+02 -.304E+02   0.266E+02 0.234E+02 -.232E+01
   -.161E+03 0.316E+03 0.812E+02   0.196E+03 -.330E+03 -.786E+02   -.349E+02 0.143E+02 -.264E+01
   0.389E+03 -.137E+03 -.984E+02   -.414E+03 0.126E+03 0.124E+03   0.247E+02 0.103E+02 -.258E+02
   -.184E+03 0.456E+03 0.120E+02   0.208E+03 -.475E+03 0.507E+01   -.240E+02 0.190E+02 -.171E+02
   0.911E+02 -.379E+03 0.291E+02   -.115E+03 0.393E+03 -.507E+02   0.239E+02 -.138E+02 0.216E+02
   -.392E+03 0.707E+02 0.255E+02   0.419E+03 -.592E+02 -.392E+02   -.273E+02 -.115E+02 0.137E+02
   0.186E+03 -.468E+03 0.164E+02   -.222E+03 0.481E+03 -.171E+02   0.356E+02 -.133E+02 0.723E+00
   0.673E+02 -.358E+03 0.729E+02   -.929E+02 0.376E+03 -.903E+02   0.257E+02 -.177E+02 0.175E+02
   -.348E+03 -.271E+03 -.242E+03   0.363E+03 0.289E+03 0.259E+03   -.154E+02 -.184E+02 -.169E+02
   -.369E+03 0.301E+02 -.752E+02   0.397E+03 -.106E+02 0.664E+02   -.283E+02 -.195E+02 0.881E+01
   0.303E+03 0.199E+03 -.118E+03   -.310E+03 -.229E+03 0.107E+03   0.716E+01 0.296E+02 0.110E+02
   0.960E+02 0.203E+03 0.156E+03   -.968E+02 -.208E+03 -.167E+03   0.802E+00 0.471E+01 0.106E+02
   0.517E+02 0.215E+03 0.150E+03   -.731E+02 -.207E+03 -.145E+03   0.215E+02 -.727E+01 -.500E+01
   -.396E+02 -.288E+03 -.164E+03   0.487E+02 0.296E+03 0.173E+03   -.908E+01 -.822E+01 -.875E+01
   -.841E+02 -.336E+03 -.370E+03   0.861E+02 0.352E+03 0.388E+03   -.205E+01 -.154E+02 -.189E+02
   0.197E+03 0.173E+03 -.306E+03   -.225E+03 -.156E+03 0.328E+03   0.282E+02 -.168E+02 -.220E+02
   -.116E+03 0.144E+03 0.303E+03   0.104E+03 -.153E+03 -.332E+03   0.125E+02 0.832E+01 0.287E+02
   -.507E+02 -.231E+03 0.369E+03   0.575E+02 0.230E+03 -.400E+03   -.686E+01 0.860E+00 0.309E+02
   -.176E+02 0.204E+03 -.466E+03   0.101E+02 -.204E+03 0.497E+03   0.760E+01 0.423E-01 -.309E+02
   0.755E+02 0.411E+03 0.295E+03   -.768E+02 -.430E+03 -.306E+03   0.137E+01 0.196E+02 0.112E+02
   0.194E+03 0.113E+03 -.259E+03   -.208E+03 -.123E+03 0.290E+03   0.149E+02 0.963E+01 -.312E+02
   -.117E+03 -.125E+03 0.383E+03   0.132E+03 0.104E+03 -.409E+03   -.152E+02 0.214E+02 0.256E+02
   -.342E+03 -.814E+02 0.449E+03   0.360E+03 0.818E+02 -.473E+03   -.184E+02 -.440E+00 0.240E+02
   0.239E+02 -.174E+03 -.401E+03   0.908E+00 0.180E+03 0.429E+03   -.249E+02 -.634E+01 -.281E+02
   0.548E+02 0.317E+03 0.464E+03   -.616E+02 -.332E+03 -.487E+03   0.686E+01 0.147E+02 0.238E+02
   0.145E+03 -.300E+02 0.281E+03   -.135E+03 0.526E+02 -.297E+03   -.101E+02 -.227E+02 0.167E+02
   -.132E+03 -.383E+01 -.321E+03   0.122E+03 -.159E+02 0.341E+03   0.984E+01 0.198E+02 -.206E+02
   0.204E+03 -.956E+02 0.345E+03   -.201E+03 0.121E+03 -.366E+03   -.271E+01 -.258E+02 0.210E+02
   0.700E+02 0.438E+02 0.329E+03   -.510E+02 -.243E+02 -.342E+03   -.191E+02 -.195E+02 0.128E+02
   -.892E+02 0.534E+02 -.248E+03   0.723E+02 -.731E+02 0.266E+03   0.170E+02 0.198E+02 -.184E+02
   -.212E+03 0.933E+02 -.313E+03   0.211E+03 -.120E+03 0.328E+03   0.721E+00 0.269E+02 -.144E+02
   0.345E+03 -.371E+03 0.163E+03   -.366E+03 0.388E+03 -.171E+03   0.207E+02 -.172E+02 0.822E+01
   0.184E+03 -.434E+03 0.482E+02   -.192E+03 0.455E+03 -.512E+02   0.805E+01 -.218E+02 0.292E+01
   0.645E+02 0.192E+03 -.199E+03   -.600E+02 -.194E+03 0.194E+03   -.454E+01 0.284E+01 0.497E+01
   -.215E+03 0.629E+00 -.210E+03   0.221E+03 -.103E+01 0.206E+03   -.600E+01 0.409E+00 0.407E+01
   -.115E+02 0.151E+03 -.984E+02   0.915E+01 -.146E+03 0.724E+02   0.232E+01 -.456E+01 0.260E+02
   0.308E+03 0.239E+03 -.660E+02   -.330E+03 -.254E+03 0.441E+02   0.218E+02 0.151E+02 0.220E+02
   -.304E+03 -.369E+02 0.239E+02   0.318E+03 0.481E+02 -.505E+02   -.143E+02 -.113E+02 0.267E+02
   -.309E+03 -.437E+02 -.549E+02   0.325E+03 0.571E+02 0.265E+02   -.162E+02 -.134E+02 0.285E+02
   0.128E+03 -.253E+03 -.626E+02   -.136E+03 0.262E+03 0.352E+02   0.772E+01 -.889E+01 0.274E+02
   0.327E+03 0.384E+02 0.237E+02   -.344E+03 -.502E+02 0.423E+01   0.171E+02 0.119E+02 -.281E+02
   -.118E+03 0.239E+03 0.103E+01   0.123E+03 -.250E+03 0.265E+02   -.562E+01 0.115E+02 -.277E+02
   0.119E+03 -.150E+03 0.179E+03   -.121E+03 0.156E+03 -.176E+03   0.185E+01 -.553E+01 -.366E+01
   0.306E+03 0.399E+02 0.364E+02   -.336E+03 -.496E+02 -.415E+02   0.304E+02 0.973E+01 0.520E+01
   -.311E+03 0.382E+03 -.626E+02   0.326E+03 -.401E+03 0.698E+02   -.158E+02 0.189E+02 -.727E+01
   -.174E+03 0.472E+03 -.668E+02   0.181E+03 -.496E+03 0.728E+02   -.647E+01 0.237E+02 -.597E+01
   -.188E+03 -.193E+03 0.656E+02   0.200E+03 0.194E+03 -.404E+02   -.121E+02 -.146E+01 -.253E+02
   -.268E+03 -.278E+03 0.164E+03   0.288E+03 0.290E+03 -.144E+03   -.206E+02 -.129E+02 -.200E+02
   0.445E+02 -.186E+02 -.115E+03   -.538E+02 0.790E+01 0.118E+03   0.933E+01 0.107E+02 -.324E+01
 -----------------------------------------------------------------------------------------------
   0.610E+01 0.888E+01 0.701E+01   -.547E-12 -.409E-12 -.753E-12   -.518E+01 -.856E+01 -.744E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.99694      1.50494      4.34281        -0.037186     -0.015883      0.000585
     -1.38498      5.18262      7.62019        -0.018812     -0.003531     -0.029740
     12.13148      2.88402      1.45026         0.018204      0.005283     -0.012697
      3.11240      7.80663      7.75684         0.004382      0.018795      0.024957
      3.95421      3.93856      6.14653         0.019009     -0.016928     -0.005889
     -1.29440     10.42052     10.77165        -0.016039     -0.003607     -0.003326
      8.45595      6.69182      3.08505        -0.000324      0.026518      0.032953
      8.35770      1.47237      3.09710        -0.002230      0.043476     -0.039956
      8.58722      9.01279     12.66894         0.005368     -0.013252      0.020166
     -3.80293     11.45540     12.55520        -0.003940      0.006371     -0.002034
      5.52826      8.81164     12.50631        -0.009170      0.008213     -0.012964
      8.50508      9.23678      1.65530         0.001480     -0.006013      0.014077
      1.62672      2.83660      1.54268        -0.000445      0.008139      0.000733
     -1.40142      2.60495     12.46698         0.003943     -0.002474      0.000551
      9.84736      4.15729      3.21749        -0.002019      0.005091      0.022453
      5.40455      1.36990      2.96006         0.020257     -0.056645     -0.008006
      1.63929      5.07645     10.87134         0.016089      0.005474      0.009523
      8.56299      1.25429      6.13294        -0.000743     -0.005109      0.010328
     -1.38235     10.55129      7.71015         0.009335     -0.004075     -0.000736
      5.47266      6.77408      3.08834         0.003931     -0.007765     -0.006802
      1.73344     10.56689     10.87378        -0.003023     -0.011758      0.016254
     -2.72638      7.81922     10.68675         0.007329     -0.009956     -0.004789
      8.47863      6.49188      6.27593         0.038885     -0.001000      0.005340
     -1.44088      5.06012     10.78401        -0.006529      0.004689      0.008072
      5.49176      1.40103      6.20189        -0.011179      0.023319      0.000637
      5.45895      6.56826      6.34597        -0.011055     -0.004388     -0.022994
     -2.90950      7.76380      7.53800        -0.026350     -0.015364      0.010908
      3.88030      4.12911      2.98503        -0.001964      0.014890      0.010544
      3.14886      7.79425     10.93347        -0.001547      0.022372      0.006381
     10.07957      4.01408      6.35758         0.000652      0.013752     -0.003768
      2.96513      0.09160      1.79570         0.021596      0.011184      0.000724
      1.62820      5.15154      7.62729        -0.011739     -0.006715     -0.003111
      1.75270     10.43870      7.66466        -0.016982     -0.014251     -0.022782
      1.84552      2.58153     12.50684         0.002633     -0.019579     -0.003249
      5.27506      9.28535      1.51281         0.011335     -0.010356      0.009987
      4.21341     11.67610     12.24894        -0.016530     -0.019792     -0.016876
     10.74987      0.26859      1.35390        -0.018030      0.015359      0.006429
     11.98943      1.13210      1.39592         0.025023      0.014611     -0.003802
     -1.31297      8.79198     10.58924        -0.002087     -0.001400      0.000526
     -0.02023      5.29331     11.28093        -0.002977     -0.000401      0.006659
     -1.87330      6.61830      7.07251        -0.005808      0.006008     -0.015211
      2.12326      6.57888      7.25994        -0.015217     -0.026492     -0.011724
      6.91422      1.62794      6.70075        -0.007508     -0.001022     -0.002226
      5.03829     10.44349     12.01122        -0.000823     -0.002503     -0.001628
      6.71354      9.67944      1.63067        -0.004215      0.003435      0.005848
     -5.18691     10.44247     12.57751         0.000149      0.004778      0.002027
      8.51698      3.04568      3.22442        -0.023824     -0.026349     -0.011622
      4.84701      5.18239      6.74941        -0.002798     -0.011668      0.005759
      4.73182      2.96830      2.51934         0.001659     -0.004213     -0.019787
      2.35148      8.98770     11.38099         0.006981     -0.023361      0.011511
      0.31157     10.21549      7.27648         0.008035     -0.002735     -0.003209
      9.15438      5.03079      7.03261         0.005096     -0.004912      0.007161
      0.32161      2.52689     12.39111         0.001819     -0.001353     -0.004152
      2.14322      1.33135      2.31755         0.011852     -0.010169      0.005254
      6.98541      6.54965      2.39002        -0.012917      0.001211     -0.007959
     11.20768      3.29212      2.64233         0.004094      0.007562      0.001798
     -2.40510     10.89198     11.80041         0.001597     -0.005252     -0.003133
     -1.93131      3.68078     11.17292         0.004176     -0.015145     -0.009744
     -2.22416      3.92799      7.06052        -0.003327     -0.003413      0.002995
      4.57190      7.60546      7.10718         0.001606      0.000806      0.013773
      4.86546      0.13652      6.73141        -0.000188     -0.014556     -0.008728
      4.56263      7.78923     11.43965        -0.020213     -0.003710     -0.005152
      4.77703      8.31394      2.56653         0.002524     -0.001145      0.008200
      4.29316      0.10262      2.55631         0.003434      0.020490      0.001785
     -4.15286      7.60035      6.68323         0.001843      0.002314      0.006167
      2.36025      3.72707     11.61426        -0.001149     -0.005839     -0.007871
      2.43625      4.03418      2.55114        -0.003919     -0.012983     -0.011765
      2.92437     11.71323     11.46775         0.015307     -0.001166      0.015913
      8.88663      8.23261      2.98149        -0.003470     -0.006734      0.012583
      2.40098     11.61511      6.98110        -0.008145     -0.001954      0.005353
      2.46338      4.14080      6.82661        -0.010535      0.017279      0.005877
     -4.09634      8.28044     11.51589        -0.003043     -0.000317     -0.003320
      9.54742      0.81940      2.05041         0.017895      0.011063     -0.001068
     -0.04286      2.94861      1.65774         0.014637      0.009923      0.014510
      0.15910     10.88920     11.30927         0.001133     -0.001582      0.018529
     -2.35920      6.15152     11.21188        -0.004274      0.001494      0.006137
      0.18920      5.02040      7.10483         0.038230      0.005017     -0.010834
      2.52409      9.15400      7.13439        -0.010210      0.022645     -0.003323
      4.62014      2.61194      6.76020        -0.006687      0.000390     -0.015701
      7.12482      8.41395     12.31300         0.003852     -0.000429      0.000662
      4.38360     10.60637      1.86023         0.004905      0.022659      0.009025
      2.45898      1.30673     12.00054        -0.003549      0.005145     -0.006394
      9.52858      5.66225      2.48942         0.011431     -0.002469     -0.017034
      6.82905      6.68776      6.94125        -0.008905     -0.001190      0.025009
      6.98167      1.05203      2.40841         0.014676      0.019630      0.003860
     -2.23266      9.07975      7.23716        -0.004259     -0.002341     -0.002536
      2.46035      6.51082     11.31253        -0.001602     -0.006679      0.005899
      4.41575      5.47769      2.58797         0.010026      0.008887     -0.005450
     11.69448      1.19715     12.15674         0.000975      0.019242     -0.005882
     -4.51502     10.59835      2.02698         0.004536     -0.002234      0.006527
      9.60045      2.59583      6.59609         0.001828      0.016324      0.007613
     11.68722      3.21460     14.04569         0.011680      0.006173      0.004513
     -1.54940     11.06854      9.29858         0.005982      0.010882      0.001407
     -1.32206      5.07659      9.20961         0.008476      0.011707      0.004697
      3.22369      7.79078      9.34570        -0.010313      0.001604      0.019847
      5.42236      1.50618      4.70693        -0.001013      0.008453     -0.021389
      4.83787      8.86454      0.12145        -0.003939      0.010827      0.012023
      3.22199      0.29709      0.32489        -0.012894     -0.004248      0.006735
     10.36289      4.36344      4.93294        -0.014914     -0.005552      0.005442
      5.29253      6.80299      4.87695        -0.001526     -0.006197      0.007493
     -3.20907      7.49671      8.98370         0.010198     -0.004554     -0.029303
      1.74339      4.90802      9.09657        -0.007674      0.003651     -0.039236
      3.89047      4.13003      4.57482         0.008275     -0.016186     -0.002632
      3.69073     11.60028     13.78269         0.012499      0.001637      0.012235
     -4.75231      8.48597      0.06662        -0.001186      0.003470     -0.001451
      8.62067      0.75146      4.50828         0.000159      0.007817      0.011186
      2.00528     10.48615      9.14558        -0.015617     -0.009833     -0.005147
      2.24923      2.89980     13.94975         0.001574     -0.009460     -0.012266
      8.20078      6.28238      4.64418        -0.006028     -0.009872     -0.003741
 -----------------------------------------------------------------------------------
    total drift:                                0.917446      0.324076     -0.422336


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.13282173 eV

  energy  without entropy=    -1003.13282173  energy(sigma->0) =    -1003.13282173
 
 d Force = 0.6482522E-03[ 0.137E-03, 0.116E-02]  d Energy = 0.7323908E-03-0.841E-04
 d Force = 0.1326429E+01[ 0.133E+01, 0.133E+01]  d Ewald  = 0.1790560E+01-0.464E+00


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


    POTLOK:  cpu time      2.2121: real time      2.2181


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


 stress matrix after NEB project (eV)
      0.09300      0.04385     -0.05713
      0.04318     -0.07106     -0.00797
     -0.05756     -0.00587     -0.25464
  FORCES: max atom, RMS     0.060688    0.021515
  FORCE total and by dimension    0.224619    0.056645
  Stress total and by dimension    0.298335    0.254641
 Conjugate gradient step on ions:
 trial-energy change:   -0.000732  1 .order   -0.000669   -0.001176   -0.000161
  (g-gl).g = 0.299E-02      g.g   = 0.263E-02  gl.gl    = 0.294E-02
 g(Force)  = 0.259E-02   g(Stress)= 0.459E-04 ortho     =-0.360E-03
 gamma     =   1.01715
 trial     =   0.51894
 opt step  =   0.57711  (harmonic =   0.60155) maximal distance =0.00147126
 next E    = -1003.132831   (d E  =  -0.00074)


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


    WAVPRE:  cpu time      0.0167: real time      0.0169
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0019: real time      0.0021

 real space projection operators:
  total allocation   :      44215.30 KBytes
  max/ min on nodes  :       1691.41        958.23

    ORTHCH:  cpu time      0.1585: real time      0.1589
    POTLOK:  cpu time      2.2147: real time      2.2207
    EDDIAG:  cpu time      0.4539: real time      0.4549
     LOOP+:  cpu time    347.6797: real time    348.6678


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      2.4998: real time      2.5068
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5066: real time      2.5137

 eigenvalue-minimisations  :  2850
 total energy-change (2. order) : 0.2754884E-04  (-0.7921940E-03)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1528554 magnetization       0.0359904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46825878
  Ewald energy   TEWEN  =     -5698.02727043
  -Hartree energ DENC   =    -63977.29632303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66317444
  PAW double counting   =     84676.51699185   -92110.54174973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.19271761
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13279413 eV

  energy without entropy =    -1003.13279413  energy(sigma->0) =    -1003.13279413


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




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


    TRIAL :  cpu time      2.9154: real time      2.9233
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9164: real time      2.9247

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.3614069E-04  (-0.3613945E-04)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1528554 magnetization       0.0359904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46825878
  Ewald energy   TEWEN  =     -5698.02727043
  -Hartree energ DENC   =    -63977.29632303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66317444
  PAW double counting   =     84676.51699185   -92110.54174973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.19275375
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13283027 eV

  energy without entropy =    -1003.13283027  energy(sigma->0) =    -1003.13283027


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




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


    TRIAL :  cpu time      3.1231: real time      3.1319
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1244: real time      3.1334

 eigenvalue-minimisations  :  3910
 total energy-change (2. order) :-0.2583940E-05  (-0.2585095E-05)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1528554 magnetization       0.0359904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46825878
  Ewald energy   TEWEN  =     -5698.02727043
  -Hartree energ DENC   =    -63977.29632303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66317444
  PAW double counting   =     84676.51699185   -92110.54174973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.19275633
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13283286 eV

  energy without entropy =    -1003.13283286  energy(sigma->0) =    -1003.13283286


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




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


    TRIAL :  cpu time      2.5231: real time      2.5298
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5239: real time      2.5312

 eigenvalue-minimisations  :  2990
 total energy-change (2. order) :-0.2582674E-06  (-0.2582288E-06)
 number of electron     770.9999732 magnetization       0.9999999
 augmentation part      164.1528554 magnetization       0.0359904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46825878
  Ewald energy   TEWEN  =     -5698.02727043
  -Hartree energ DENC   =    -63977.29632303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66317444
  PAW double counting   =     84676.51699185   -92110.54174973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.19275659
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13283312 eV

  energy without entropy =    -1003.13283312  energy(sigma->0) =    -1003.13283312


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




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


    TRIAL :  cpu time      2.0761: real time      2.0821
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      2.2239: real time      2.2305

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.3597233E-07  (-0.3630615E-07)
 number of electron     770.9999731 magnetization       0.9999999
 augmentation part      164.1531002 magnetization       0.0359992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46825878
  Ewald energy   TEWEN  =     -5698.02727043
  -Hartree energ DENC   =    -63977.29632303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66317444
  PAW double counting   =     84676.51699185   -92110.54174973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.19275663
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13283315 eV

  energy without entropy =    -1003.13283315  energy(sigma->0) =    -1003.13283315


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4582
    SETDIJ:  cpu time      1.8097: real time      1.8146
    TRIAL :  cpu time      1.7874: real time      1.7925
    CORREC:  cpu time      3.0385: real time      3.0470
    CHARGE:  cpu time      0.1363: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.2294: real time      7.2502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5876747E-05  (-0.2459911E-06)
 number of electron     770.9999731 magnetization       0.9999999
 augmentation part      164.1532039 magnetization       0.0360010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46825878
  Ewald energy   TEWEN  =     -5698.02727043
  -Hartree energ DENC   =    -63977.00872123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64726994
  PAW double counting   =     84676.78409536   -92110.82392242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.44939063
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13283903 eV

  energy without entropy =    -1003.13283903  energy(sigma->0) =    -1003.13283903


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




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


    POTLOK:  cpu time      0.4370: real time      0.4380
    SETDIJ:  cpu time      1.7923: real time      1.7972
    TRIAL :  cpu time      1.6803: real time      1.6853
    CORREC:  cpu time      3.0520: real time      3.0607
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.0989: real time      7.1194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2939050E-06  (-0.2740775E-06)
 number of electron     770.9999731 magnetization       0.9999999
 augmentation part      164.1532533 magnetization       0.0360014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46825878
  Ewald energy   TEWEN  =     -5698.02727043
  -Hartree energ DENC   =    -63977.03405014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64839679
  PAW double counting   =     84676.79657315   -92110.84572124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.41586783
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13283932 eV

  energy without entropy =    -1003.13283932  energy(sigma->0) =    -1003.13283932


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4396: real time      0.4407
    SETDIJ:  cpu time      1.7709: real time      1.7758
    TRIAL :  cpu time      1.7339: real time      1.7392
    CORREC:  cpu time      3.1984: real time      3.2073
    CHARGE:  cpu time      0.1460: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.2896: real time      7.3106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2082816E-06  (-0.2833814E-06)
 number of electron     770.9999731 magnetization       0.9999999
 augmentation part      164.1531358 magnetization       0.0359981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46825878
  Ewald energy   TEWEN  =     -5698.02727043
  -Hartree energ DENC   =    -63977.06046357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64991334
  PAW double counting   =     84676.77097266   -92110.82166991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38942201
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13283953 eV

  energy without entropy =    -1003.13283953  energy(sigma->0) =    -1003.13283953


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4357: real time      0.4369
    SETDIJ:  cpu time      1.8106: real time      1.8156
    TRIAL :  cpu time      1.7777: real time      1.7827
    CORREC:  cpu time      3.0609: real time      3.0695
    CHARGE:  cpu time      0.1459: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.2316: real time      7.2524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4277244E-06  (-0.2708894E-06)
 number of electron     770.9999731 magnetization       0.9999999
 augmentation part      164.1531911 magnetization       0.0359958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46825878
  Ewald energy   TEWEN  =     -5698.02727043
  -Hartree energ DENC   =    -63977.04211641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64944414
  PAW double counting   =     84676.72314989   -92110.75954978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.42159774
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13283996 eV

  energy without entropy =    -1003.13283996  energy(sigma->0) =    -1003.13283996


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4361: real time      0.4373
    SETDIJ:  cpu time      1.7768: real time      1.7817
    TRIAL :  cpu time      1.7912: real time      1.7963
    CORREC:  cpu time      3.1324: real time      3.1411
    CHARGE:  cpu time      0.1365: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.2738: real time      7.2947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3534660E-07  (-0.1349027E-06)
 number of electron     770.9999731 magnetization       0.9999999
 augmentation part      164.1532634 magnetization       0.0359970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46825878
  Ewald energy   TEWEN  =     -5698.02727043
  -Hartree energ DENC   =    -63977.06135299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65073182
  PAW double counting   =     84676.68441316   -92110.71953861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.40492331
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13284000 eV

  energy without entropy =    -1003.13284000  energy(sigma->0) =    -1003.13284000


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4361: real time      0.4371
    SETDIJ:  cpu time      1.7702: real time      1.7750
    TRIAL :  cpu time      1.7011: real time      1.7062
    CORREC:  cpu time      3.0477: real time      3.0563
    EDDIAG:  cpu time      0.4513: real time      0.4524
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.5664: real time      7.5875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6487244E-07  (-0.3452850E-07)
 number of electron     770.9999731 magnetization       0.9999999
 augmentation part      164.1532910 magnetization       0.0359974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.46825878
  Ewald energy   TEWEN  =     -5698.02727043
  -Hartree energ DENC   =    -63977.07602024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65134744
  PAW double counting   =     84676.69542201   -92110.73695253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.38446655
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13283993 eV

  energy without entropy =    -1003.13283993  energy(sigma->0) =    -1003.13283993


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


  average scaling for gradient   0.7829


 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 -86.1935       2 -54.8514       3 -51.9064       4 -55.1866       5 -55.1050
       6 -50.7735       7 -50.6526       8 -52.1107       9 -50.3207      10-103.8447
      11-105.2110      12-104.0740      13-105.2271      14-105.4367      15-103.9677
      16-105.3669      17-106.3154      18-105.7237      19-105.4222      20-105.5082
      21-105.3467      22-104.2904      23-105.4887      24 -85.3714      25 -85.4550
      26 -86.3206      27 -85.2817      28 -85.4311      29 -85.6942      30 -85.2524
      31 -84.2834      32 -87.2588      33 -85.5446      34 -84.5041      35 -85.3692
      36 -85.5410      37 -86.3308      38-126.1079      39-122.9743      40-125.6381
      41-126.5682      42-127.8161      43-125.5018      44-125.4456      45-125.0635
      46-122.4115      47-123.4293      48-127.1543      49-125.4250      50-125.6260
      51-125.5545      52-125.3424      53-124.9450      54-125.2476      55-123.0763
      56-123.3584      57-122.6320      58-125.4238      59-126.5153      60-127.2368
      61-125.3851      62-125.5107      63-125.3865      64-124.6201      65-125.3315
      66-125.0796      67-125.3109      68-125.4617      69-122.6081      70-125.5256
      71-127.6376      72-122.5474      73-126.2842      74-123.8413      75-123.1421
      76-125.0405      77-127.6198      78-126.8530      79-126.6985      80-122.8537
      81-127.0288      82-124.3646      83-122.6130      84-125.9961      85-123.6851
      86-125.4237      87-125.8630      88-125.3761      89-125.5539      90-124.3886
      91-125.5219      92-123.7630      93-123.1288      94-126.7747      95-127.1282
      96-125.4694      97-125.4152      98-124.3599      99-124.9113     100-126.1223
     101-125.0400     102-126.9296     103-126.8583     104-127.1159     105-122.3799
     106-123.9049     107-125.6244     108-124.8363     109-123.2969
 
 
 
 E-fermi :   1.4085     XC(G=0):  -6.7445     alpha+bet : -6.1834

 Fermi energy:         1.4084735169

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1393      1.00000
      2    -141.0640      1.00000
      3    -140.8061      1.00000
      4    -138.0433      1.00000
      5    -137.8311      1.00000
      6    -136.7074      1.00000
      7    -136.5777      1.00000
      8    -136.2491      1.00000
      9    -113.5591      1.00000
     10    -107.1381      1.00000
     11    -106.5481      1.00000
     12    -106.3332      1.00000
     13    -106.3128      1.00000
     14    -106.2610      1.00000
     15    -106.2451      1.00000
     16    -106.1882      1.00000
     17    -106.1675      1.00000
     18    -106.0490      1.00000
     19    -106.0321      1.00000
     20    -105.1124      1.00000
     21    -104.8997      1.00000
     22    -104.7916      1.00000
     23    -104.6671      1.00000
     24     -95.3844      1.00000
     25     -95.3544      1.00000
     26     -95.3349      1.00000
     27     -95.3065      1.00000
     28     -95.2906      1.00000
     29     -95.2591      1.00000
     30     -95.0540      1.00000
     31     -95.0184      1.00000
     32     -95.0014      1.00000
     33     -92.3369      1.00000
     34     -92.2271      1.00000
     35     -92.2143      1.00000
     36     -92.1256      1.00000
     37     -92.0129      1.00000
     38     -91.9945      1.00000
     39     -90.9307      1.00000
     40     -90.9235      1.00000
     41     -90.9109      1.00000
     42     -90.8234      1.00000
     43     -90.7927      1.00000
     44     -90.7621      1.00000
     45     -90.4747      1.00000
     46     -90.4656      1.00000
     47     -90.4542      1.00000
     48     -69.5158      1.00000
     49     -69.4597      1.00000
     50     -69.4288      1.00000
     51     -66.9074      1.00000
     52     -66.8618      1.00000
     53     -66.8324      1.00000
     54     -66.3006      1.00000
     55     -66.2871      1.00000
     56     -66.2415      1.00000
     57     -66.1067      1.00000
     58     -66.0683      1.00000
     59     -66.0617      1.00000
     60     -66.0528      1.00000
     61     -66.0136      1.00000
     62     -66.0118      1.00000
     63     -66.0092      1.00000
     64     -66.0048      1.00000
     65     -65.9989      1.00000
     66     -65.9816      1.00000
     67     -65.9623      1.00000
     68     -65.9523      1.00000
     69     -65.9337      1.00000
     70     -65.9285      1.00000
     71     -65.9190      1.00000
     72     -65.9165      1.00000
     73     -65.8702      1.00000
     74     -65.8365      1.00000
     75     -65.8040      1.00000
     76     -65.8004      1.00000
     77     -65.7780      1.00000
     78     -65.7749      1.00000
     79     -65.7524      1.00000
     80     -65.7052      1.00000
     81     -64.8908      1.00000
     82     -64.8518      1.00000
     83     -64.7787      1.00000
     84     -64.6788      1.00000
     85     -64.6365      1.00000
     86     -64.5667      1.00000
     87     -64.5657      1.00000
     88     -64.5174      1.00000
     89     -64.4730      1.00000
     90     -64.4376      1.00000
     91     -64.4020      1.00000
     92     -64.3463      1.00000
     93     -26.5883      1.00000
     94     -25.9329      1.00000
     95     -25.7909      1.00000
     96     -25.3018      1.00000
     97     -25.0876      1.00000
     98     -25.0190      1.00000
     99     -24.9970      1.00000
    100     -24.8574      1.00000
    101     -24.7608      1.00000
    102     -24.7118      1.00000
    103     -24.5434      1.00000
    104     -24.5028      1.00000
    105     -24.3853      1.00000
    106     -24.2136      1.00000
    107     -23.8815      1.00000
    108     -23.8480      1.00000
    109     -23.7904      1.00000
    110     -23.6894      1.00000
    111     -23.4013      1.00000
    112     -23.2113      1.00000
    113     -23.1562      1.00000
    114     -23.1131      1.00000
    115     -23.0542      1.00000
    116     -23.0474      1.00000
    117     -23.0190      1.00000
    118     -22.9893      1.00000
    119     -22.8579      1.00000
    120     -22.7944      1.00000
    121     -22.7386      1.00000
    122     -22.6423      1.00000
    123     -22.5042      1.00000
    124     -22.3951      1.00000
    125     -22.2924      1.00000
    126     -22.2494      1.00000
    127     -22.2240      1.00000
    128     -22.1629      1.00000
    129     -22.1165      1.00000
    130     -22.1073      1.00000
    131     -22.0823      1.00000
    132     -22.0621      1.00000
    133     -22.0264      1.00000
    134     -21.9975      1.00000
    135     -21.9807      1.00000
    136     -21.9739      1.00000
    137     -21.9301      1.00000
    138     -21.8040      1.00000
    139     -21.7693      1.00000
    140     -21.7251      1.00000
    141     -21.5637      1.00000
    142     -21.4746      1.00000
    143     -21.3974      1.00000
    144     -21.2301      1.00000
    145     -21.1646      1.00000
    146     -21.0208      1.00000
    147     -20.8649      1.00000
    148     -20.7760      1.00000
    149     -20.4073      1.00000
    150     -20.3557      1.00000
    151     -20.0028      1.00000
    152     -19.9989      1.00000
    153     -19.9571      1.00000
    154     -19.8476      1.00000
    155     -19.5919      1.00000
    156     -19.3099      1.00000
    157     -19.2951      1.00000
    158     -19.1330      1.00000
    159     -19.0192      1.00000
    160     -18.9284      1.00000
    161     -18.8779      1.00000
    162     -18.8415      1.00000
    163     -18.6364      1.00000
    164     -18.4806      1.00000
    165     -15.0838      1.00000
    166     -14.3913      1.00000
    167     -14.0200      1.00000
    168     -13.8416      1.00000
    169     -13.3249      1.00000
    170     -12.8849      1.00000
    171     -12.8334      1.00000
    172     -12.6193      1.00000
    173     -12.4874      1.00000
    174     -12.3102      1.00000
    175     -12.0842      1.00000
    176     -11.9367      1.00000
    177     -11.6172      1.00000
    178     -11.5090      1.00000
    179     -11.3758      1.00000
    180     -11.3212      1.00000
    181     -11.0424      1.00000
    182     -10.9039      1.00000
    183     -10.8257      1.00000
    184     -10.6765      1.00000
    185     -10.6063      1.00000
    186     -10.5030      1.00000
    187     -10.3389      1.00000
    188     -10.2455      1.00000
    189     -10.1926      1.00000
    190     -10.0941      1.00000
    191      -9.9873      1.00000
    192      -9.8656      1.00000
    193      -9.8357      1.00000
    194      -9.6685      1.00000
    195      -9.5760      1.00000
    196      -9.5004      1.00000
    197      -9.3980      1.00000
    198      -9.3599      1.00000
    199      -9.2988      1.00000
    200      -9.1651      1.00000
    201      -9.0660      1.00000
    202      -8.9984      1.00000
    203      -8.9961      1.00000
    204      -8.9491      1.00000
    205      -8.8726      1.00000
    206      -8.8598      1.00000
    207      -8.8311      1.00000
    208      -8.7868      1.00000
    209      -8.7139      1.00000
    210      -8.6709      1.00000
    211      -8.6534      1.00000
    212      -8.5294      1.00000
    213      -8.4886      1.00000
    214      -8.4546      1.00000
    215      -8.3336      1.00000
    216      -8.2760      1.00000
    217      -8.2566      1.00000
    218      -8.1414      1.00000
    219      -8.0453      1.00000
    220      -8.0203      1.00000
    221      -7.9512      1.00000
    222      -7.8194      1.00000
    223      -7.7691      1.00000
    224      -7.7018      1.00000
    225      -7.6924      1.00000
    226      -7.6458      1.00000
    227      -7.5984      1.00000
    228      -7.5404      1.00000
    229      -7.4827      1.00000
    230      -7.4429      1.00000
    231      -7.4117      1.00000
    232      -7.3911      1.00000
    233      -7.3498      1.00000
    234      -7.2842      1.00000
    235      -7.0928      1.00000
    236      -7.0268      1.00000
    237      -6.9677      1.00000
    238      -6.9196      1.00000
    239      -6.8614      1.00000
    240      -6.7717      1.00000
    241      -6.7228      1.00000
    242      -6.6663      1.00000
    243      -6.6086      1.00000
    244      -6.5855      1.00000
    245      -6.5237      1.00000
    246      -6.5149      1.00000
    247      -6.4504      1.00000
    248      -6.4257      1.00000
    249      -6.3830      1.00000
    250      -6.3516      1.00000
    251      -6.3097      1.00000
    252      -6.2857      1.00000
    253      -6.2551      1.00000
    254      -6.2220      1.00000
    255      -6.2098      1.00000
    256      -6.1665      1.00000
    257      -6.1383      1.00000
    258      -6.1193      1.00000
    259      -6.0672      1.00000
    260      -6.0332      1.00000
    261      -6.0147      1.00000
    262      -5.9922      1.00000
    263      -5.9596      1.00000
    264      -5.9305      1.00000
    265      -5.9133      1.00000
    266      -5.8772      1.00000
    267      -5.8649      1.00000
    268      -5.8264      1.00000
    269      -5.8135      1.00000
    270      -5.8058      1.00000
    271      -5.7813      1.00000
    272      -5.7371      1.00000
    273      -5.6944      1.00000
    274      -5.6453      1.00000
    275      -5.6270      1.00000
    276      -5.6057      1.00000
    277      -5.6035      1.00000
    278      -5.5960      1.00000
    279      -5.5712      1.00000
    280      -5.5356      1.00000
    281      -5.5202      1.00000
    282      -5.4875      1.00000
    283      -5.4506      1.00000
    284      -5.4315      1.00000
    285      -5.4135      1.00000
    286      -5.3809      1.00000
    287      -5.3522      1.00000
    288      -5.3352      1.00000
    289      -5.3144      1.00000
    290      -5.2957      1.00000
    291      -5.2489      1.00000
    292      -5.2325      1.00000
    293      -5.2173      1.00000
    294      -5.1751      1.00000
    295      -5.1321      1.00000
    296      -5.1061      1.00000
    297      -5.0644      1.00000
    298      -5.0420      1.00000
    299      -5.0200      1.00000
    300      -4.9870      1.00000
    301      -4.9200      1.00000
    302      -4.8963      1.00000
    303      -4.8444      1.00000
    304      -4.8187      1.00000
    305      -4.7626      1.00000
    306      -4.7403      1.00000
    307      -4.6991      1.00000
    308      -4.6653      1.00000
    309      -4.6235      1.00000
    310      -4.5883      1.00000
    311      -4.5594      1.00000
    312      -4.5241      1.00000
    313      -4.4709      1.00000
    314      -4.4659      1.00000
    315      -4.3835      1.00000
    316      -4.3674      1.00000
    317      -4.3261      1.00000
    318      -4.3129      1.00000
    319      -4.2626      1.00000
    320      -4.2534      1.00000
    321      -4.2331      1.00000
    322      -4.2237      1.00000
    323      -4.1250      1.00000
    324      -4.0688      1.00000
    325      -4.0628      1.00000
    326      -4.0397      1.00000
    327      -4.0203      1.00000
    328      -3.9531      1.00000
    329      -3.9235      1.00000
    330      -3.9112      1.00000
    331      -3.8970      1.00000
    332      -3.8747      1.00000
    333      -3.8448      1.00000
    334      -3.8064      1.00000
    335      -3.7543      1.00000
    336      -3.7472      1.00000
    337      -3.7228      1.00000
    338      -3.7177      1.00000
    339      -3.7036      1.00000
    340      -3.6643      1.00000
    341      -3.6489      1.00000
    342      -3.5892      1.00000
    343      -3.5486      1.00000
    344      -3.5353      1.00000
    345      -3.4550      1.00000
    346      -3.3677      1.00000
    347      -3.3275      1.00000
    348      -3.3037      1.00000
    349      -3.2737      1.00000
    350      -3.2462      1.00000
    351      -3.2182      1.00000
    352      -3.1734      1.00000
    353      -3.1654      1.00000
    354      -3.0862      1.00000
    355      -3.0607      1.00000
    356      -3.0085      1.00000
    357      -2.9444      1.00000
    358      -2.9290      1.00000
    359      -2.8922      1.00000
    360      -2.8494      1.00000
    361      -2.8264      1.00000
    362      -2.7947      1.00000
    363      -2.7632      1.00000
    364      -2.6985      1.00000
    365      -2.6318      1.00000
    366      -2.5378      1.00000
    367      -2.5070      1.00000
    368      -2.4291      1.00000
    369      -2.3638      1.00000
    370      -2.2946      1.00000
    371      -2.1882      1.00000
    372      -1.9142      1.00000
    373      -1.8217      1.00000
    374      -1.8199      1.00000
    375      -1.7146      1.00000
    376      -1.6615      1.00000
    377      -1.5295      1.00000
    378      -1.4894      1.00000
    379      -1.3607      1.00000
    380      -1.1124      1.00000
    381      -0.1252      1.00000
    382      -0.1090      1.00000
    383      -0.0906      1.00000
    384      -0.0757      1.00000
    385      -0.0360      1.00000
    386       0.8918      1.00000
    387       3.1475      0.00000
    388       4.0668      0.00000
    389       4.1410      0.00000
    390       4.4171      0.00000
    391       4.4502      0.00000
    392       4.5012      0.00000
    393       4.7592      0.00000
    394       4.8167      0.00000
    395       4.9320      0.00000
    396       5.0888      0.00000
    397       5.1269      0.00000
    398       5.2420      0.00000
    399       5.2516      0.00000
    400       5.4016      0.00000
    401       5.4540      0.00000
    402       5.4736      0.00000
    403       5.5702      0.00000
    404       5.6278      0.00000
    405       5.6883      0.00000
    406       5.7210      0.00000
    407       5.7555      0.00000
    408       5.7796      0.00000
    409       5.9203      0.00000
    410       5.9631      0.00000
    411       6.0115      0.00000
    412       6.0275      0.00000
    413       6.0416      0.00000
    414       6.0976      0.00000
    415       6.1464      0.00000
    416       6.1975      0.00000
    417       6.2356      0.00000
    418       6.3005      0.00000
    419       6.3606      0.00000
    420       6.3969      0.00000
    421       6.4260      0.00000
    422       6.5141      0.00000
    423       6.5339      0.00000
    424       6.5380      0.00000
    425       6.6442      0.00000
    426       6.7147      0.00000
    427       6.7507      0.00000
    428       6.7682      0.00000
    429       6.8085      0.00000
    430       6.8672      0.00000
    431       6.9148      0.00000
    432       6.9339      0.00000
    433       6.9524      0.00000
    434       7.0285      0.00000
    435       7.0421      0.00000
    436       7.0659      0.00000
    437       7.0990      0.00000
    438       7.1435      0.00000
    439       7.1827      0.00000
    440       7.2146      0.00000
    441       7.2406      0.00000
    442       7.2824      0.00000
    443       7.3149      0.00000
    444       7.3574      0.00000
    445       7.4003      0.00000
    446       7.4406      0.00000
    447       7.4457      0.00000
    448       7.4666      0.00000
    449       7.4929      0.00000
    450       7.5375      0.00000
    451       7.5776      0.00000
    452       7.5831      0.00000
    453       7.6292      0.00000
    454       7.6393      0.00000
    455       7.6647      0.00000
    456       7.7015      0.00000
    457       7.7413      0.00000
    458       7.7582      0.00000
    459       7.7771      0.00000
    460       7.7904      0.00000
    461       7.8156      0.00000
    462       7.8464      0.00000
    463       7.8821      0.00000
    464       7.9205      0.00000
    465       7.9543      0.00000
    466       7.9827      0.00000
    467       7.9980      0.00000
    468       8.0253      0.00000
    469       8.0824      0.00000
    470       8.1091      0.00000
    471       8.1155      0.00000
    472       8.1317      0.00000
    473       8.1680      0.00000
    474       8.2015      0.00000
    475       8.2158      0.00000
    476       8.2415      0.00000
    477       8.2752      0.00000
    478       8.3285      0.00000
    479       8.3553      0.00000
    480       8.3651      0.00000
    481       8.3905      0.00000
    482       8.4308      0.00000
    483       8.4801      0.00000
    484       8.5164      0.00000
    485       8.5405      0.00000
    486       8.5727      0.00000
    487       8.5896      0.00000
    488       8.6058      0.00000
    489       8.6269      0.00000
    490       8.6696      0.00000
    491       8.7097      0.00000
    492       8.7427      0.00000
    493       8.7810      0.00000
    494       8.8355      0.00000
    495       8.8693      0.00000
    496       8.8987      0.00000
    497       8.9276      0.00000
    498       8.9817      0.00000
    499       8.9927      0.00000
    500       9.0505      0.00000
    501       9.0752      0.00000
    502       9.1089      0.00000
    503       9.1194      0.00000
    504       9.1753      0.00000
    505       9.2500      0.00000
    506       9.2604      0.00000
    507       9.2894      0.00000
    508       9.3148      0.00000
    509       9.3467      0.00000
    510       9.4249      0.00000
    511       9.4487      0.00000
    512       9.4703      0.00000
    513       9.4983      0.00000
    514       9.5191      0.00000
    515       9.5780      0.00000
    516       9.5975      0.00000
    517       9.6563      0.00000
    518       9.6753      0.00000
    519       9.7123      0.00000
    520       9.7332      0.00000
 Fermi energy:         1.4084735169

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1392      1.00000
      2    -141.0634      1.00000
      3    -140.8055      1.00000
      4    -138.0434      1.00000
      5    -137.8314      1.00000
      6    -136.7074      1.00000
      7    -136.5778      1.00000
      8    -136.2492      1.00000
      9    -113.4608      1.00000
     10    -107.1380      1.00000
     11    -106.5480      1.00000
     12    -106.3331      1.00000
     13    -106.3128      1.00000
     14    -106.2610      1.00000
     15    -106.2451      1.00000
     16    -106.1882      1.00000
     17    -106.1675      1.00000
     18    -106.0489      1.00000
     19    -106.0321      1.00000
     20    -105.1124      1.00000
     21    -104.8997      1.00000
     22    -104.7916      1.00000
     23    -104.6671      1.00000
     24     -95.3843      1.00000
     25     -95.3543      1.00000
     26     -95.3348      1.00000
     27     -95.3050      1.00000
     28     -95.2902      1.00000
     29     -95.2586      1.00000
     30     -95.0540      1.00000
     31     -95.0187      1.00000
     32     -95.0015      1.00000
     33     -92.3369      1.00000
     34     -92.2271      1.00000
     35     -92.2143      1.00000
     36     -92.1256      1.00000
     37     -92.0129      1.00000
     38     -91.9943      1.00000
     39     -90.9307      1.00000
     40     -90.9235      1.00000
     41     -90.9109      1.00000
     42     -90.8234      1.00000
     43     -90.7927      1.00000
     44     -90.7621      1.00000
     45     -90.4747      1.00000
     46     -90.4656      1.00000
     47     -90.4540      1.00000
     48     -69.3963      1.00000
     49     -69.3412      1.00000
     50     -69.3378      1.00000
     51     -66.9073      1.00000
     52     -66.8617      1.00000
     53     -66.8324      1.00000
     54     -66.3005      1.00000
     55     -66.2871      1.00000
     56     -66.2415      1.00000
     57     -66.1067      1.00000
     58     -66.0683      1.00000
     59     -66.0617      1.00000
     60     -66.0527      1.00000
     61     -66.0136      1.00000
     62     -66.0117      1.00000
     63     -66.0091      1.00000
     64     -66.0047      1.00000
     65     -65.9988      1.00000
     66     -65.9816      1.00000
     67     -65.9623      1.00000
     68     -65.9523      1.00000
     69     -65.9337      1.00000
     70     -65.9285      1.00000
     71     -65.9190      1.00000
     72     -65.9165      1.00000
     73     -65.8702      1.00000
     74     -65.8365      1.00000
     75     -65.8035      1.00000
     76     -65.8004      1.00000
     77     -65.7780      1.00000
     78     -65.7749      1.00000
     79     -65.7522      1.00000
     80     -65.7052      1.00000
     81     -64.8908      1.00000
     82     -64.8518      1.00000
     83     -64.7787      1.00000
     84     -64.6788      1.00000
     85     -64.6366      1.00000
     86     -64.5667      1.00000
     87     -64.5657      1.00000
     88     -64.5174      1.00000
     89     -64.4730      1.00000
     90     -64.4375      1.00000
     91     -64.4019      1.00000
     92     -64.3463      1.00000
     93     -26.5838      1.00000
     94     -25.9329      1.00000
     95     -25.7903      1.00000
     96     -25.3006      1.00000
     97     -25.0853      1.00000
     98     -25.0125      1.00000
     99     -24.9965      1.00000
    100     -24.8574      1.00000
    101     -24.7524      1.00000
    102     -24.7116      1.00000
    103     -24.5434      1.00000
    104     -24.4985      1.00000
    105     -24.3821      1.00000
    106     -24.2136      1.00000
    107     -23.8798      1.00000
    108     -23.8460      1.00000
    109     -23.7885      1.00000
    110     -23.6681      1.00000
    111     -23.3997      1.00000
    112     -23.2102      1.00000
    113     -23.1561      1.00000
    114     -23.1128      1.00000
    115     -23.0541      1.00000
    116     -23.0465      1.00000
    117     -23.0188      1.00000
    118     -22.9801      1.00000
    119     -22.8452      1.00000
    120     -22.7942      1.00000
    121     -22.7384      1.00000
    122     -22.6423      1.00000
    123     -22.5041      1.00000
    124     -22.3950      1.00000
    125     -22.2916      1.00000
    126     -22.2489      1.00000
    127     -22.2225      1.00000
    128     -22.1608      1.00000
    129     -22.1163      1.00000
    130     -22.1067      1.00000
    131     -22.0820      1.00000
    132     -22.0596      1.00000
    133     -22.0246      1.00000
    134     -21.9971      1.00000
    135     -21.9783      1.00000
    136     -21.9714      1.00000
    137     -21.9298      1.00000
    138     -21.8036      1.00000
    139     -21.7693      1.00000
    140     -21.7251      1.00000
    141     -21.5624      1.00000
    142     -21.4395      1.00000
    143     -21.3831      1.00000
    144     -21.2273      1.00000
    145     -21.1623      1.00000
    146     -21.0147      1.00000
    147     -20.8645      1.00000
    148     -20.7751      1.00000
    149     -20.4073      1.00000
    150     -20.3557      1.00000
    151     -20.0018      1.00000
    152     -19.9985      1.00000
    153     -19.9571      1.00000
    154     -19.8474      1.00000
    155     -19.5917      1.00000
    156     -19.3098      1.00000
    157     -19.2951      1.00000
    158     -19.1329      1.00000
    159     -19.0192      1.00000
    160     -18.9283      1.00000
    161     -18.8778      1.00000
    162     -18.8414      1.00000
    163     -18.6363      1.00000
    164     -18.4805      1.00000
    165     -15.0789      1.00000
    166     -14.3913      1.00000
    167     -14.0189      1.00000
    168     -13.8359      1.00000
    169     -13.3224      1.00000
    170     -12.8826      1.00000
    171     -12.8332      1.00000
    172     -12.6170      1.00000
    173     -12.4812      1.00000
    174     -12.3092      1.00000
    175     -12.0837      1.00000
    176     -11.9337      1.00000
    177     -11.6158      1.00000
    178     -11.5083      1.00000
    179     -11.3736      1.00000
    180     -11.3157      1.00000
    181     -11.0391      1.00000
    182     -10.8956      1.00000
    183     -10.8225      1.00000
    184     -10.6737      1.00000
    185     -10.6034      1.00000
    186     -10.5023      1.00000
    187     -10.3383      1.00000
    188     -10.2450      1.00000
    189     -10.1878      1.00000
    190     -10.0937      1.00000
    191      -9.9863      1.00000
    192      -9.8619      1.00000
    193      -9.8343      1.00000
    194      -9.6672      1.00000
    195      -9.5757      1.00000
    196      -9.5000      1.00000
    197      -9.3969      1.00000
    198      -9.3572      1.00000
    199      -9.2979      1.00000
    200      -9.1638      1.00000
    201      -9.0627      1.00000
    202      -8.9971      1.00000
    203      -8.9953      1.00000
    204      -8.9476      1.00000
    205      -8.8720      1.00000
    206      -8.8582      1.00000
    207      -8.8287      1.00000
    208      -8.7832      1.00000
    209      -8.7121      1.00000
    210      -8.6687      1.00000
    211      -8.6512      1.00000
    212      -8.5288      1.00000
    213      -8.4861      1.00000
    214      -8.4519      1.00000
    215      -8.3330      1.00000
    216      -8.2610      1.00000
    217      -8.2471      1.00000
    218      -8.1386      1.00000
    219      -8.0436      1.00000
    220      -8.0176      1.00000
    221      -7.9488      1.00000
    222      -7.8152      1.00000
    223      -7.7621      1.00000
    224      -7.7000      1.00000
    225      -7.6860      1.00000
    226      -7.6437      1.00000
    227      -7.5955      1.00000
    228      -7.5375      1.00000
    229      -7.4814      1.00000
    230      -7.4422      1.00000
    231      -7.4053      1.00000
    232      -7.3890      1.00000
    233      -7.3429      1.00000
    234      -7.2837      1.00000
    235      -7.0918      1.00000
    236      -7.0244      1.00000
    237      -6.9656      1.00000
    238      -6.9176      1.00000
    239      -6.8595      1.00000
    240      -6.7706      1.00000
    241      -6.7148      1.00000
    242      -6.6641      1.00000
    243      -6.6074      1.00000
    244      -6.5817      1.00000
    245      -6.5217      1.00000
    246      -6.5125      1.00000
    247      -6.4493      1.00000
    248      -6.4229      1.00000
    249      -6.3800      1.00000
    250      -6.3251      1.00000
    251      -6.2906      1.00000
    252      -6.2779      1.00000
    253      -6.2367      1.00000
    254      -6.2186      1.00000
    255      -6.2039      1.00000
    256      -6.1627      1.00000
    257      -6.1321      1.00000
    258      -6.1121      1.00000
    259      -6.0657      1.00000
    260      -6.0274      1.00000
    261      -6.0135      1.00000
    262      -5.9908      1.00000
    263      -5.9561      1.00000
    264      -5.9257      1.00000
    265      -5.9109      1.00000
    266      -5.8736      1.00000
    267      -5.8627      1.00000
    268      -5.8222      1.00000
    269      -5.8130      1.00000
    270      -5.8030      1.00000
    271      -5.7786      1.00000
    272      -5.7362      1.00000
    273      -5.6936      1.00000
    274      -5.6435      1.00000
    275      -5.6260      1.00000
    276      -5.6031      1.00000
    277      -5.6021      1.00000
    278      -5.5937      1.00000
    279      -5.5705      1.00000
    280      -5.5332      1.00000
    281      -5.5169      1.00000
    282      -5.4860      1.00000
    283      -5.4489      1.00000
    284      -5.4308      1.00000
    285      -5.4129      1.00000
    286      -5.3798      1.00000
    287      -5.3510      1.00000
    288      -5.3341      1.00000
    289      -5.3132      1.00000
    290      -5.2931      1.00000
    291      -5.2473      1.00000
    292      -5.2311      1.00000
    293      -5.2162      1.00000
    294      -5.1725      1.00000
    295      -5.1295      1.00000
    296      -5.1000      1.00000
    297      -5.0624      1.00000
    298      -5.0415      1.00000
    299      -5.0179      1.00000
    300      -4.9828      1.00000
    301      -4.9194      1.00000
    302      -4.8943      1.00000
    303      -4.8408      1.00000
    304      -4.8069      1.00000
    305      -4.7599      1.00000
    306      -4.7302      1.00000
    307      -4.6942      1.00000
    308      -4.6638      1.00000
    309      -4.6217      1.00000
    310      -4.5840      1.00000
    311      -4.5588      1.00000
    312      -4.5221      1.00000
    313      -4.4659      1.00000
    314      -4.4649      1.00000
    315      -4.3823      1.00000
    316      -4.3656      1.00000
    317      -4.3242      1.00000
    318      -4.3079      1.00000
    319      -4.2623      1.00000
    320      -4.2520      1.00000
    321      -4.2326      1.00000
    322      -4.2225      1.00000
    323      -4.1247      1.00000
    324      -4.0654      1.00000
    325      -4.0605      1.00000
    326      -4.0345      1.00000
    327      -4.0171      1.00000
    328      -3.9517      1.00000
    329      -3.9215      1.00000
    330      -3.9078      1.00000
    331      -3.8962      1.00000
    332      -3.8740      1.00000
    333      -3.8444      1.00000
    334      -3.8054      1.00000
    335      -3.7537      1.00000
    336      -3.7455      1.00000
    337      -3.7215      1.00000
    338      -3.7152      1.00000
    339      -3.7033      1.00000
    340      -3.6621      1.00000
    341      -3.6483      1.00000
    342      -3.5883      1.00000
    343      -3.5480      1.00000
    344      -3.5340      1.00000
    345      -3.4540      1.00000
    346      -3.3674      1.00000
    347      -3.3274      1.00000
    348      -3.3030      1.00000
    349      -3.2732      1.00000
    350      -3.2364      1.00000
    351      -3.2169      1.00000
    352      -3.1703      1.00000
    353      -3.1628      1.00000
    354      -3.0796      1.00000
    355      -3.0563      1.00000
    356      -3.0036      1.00000
    357      -2.9426      1.00000
    358      -2.9281      1.00000
    359      -2.8919      1.00000
    360      -2.8491      1.00000
    361      -2.8255      1.00000
    362      -2.7938      1.00000
    363      -2.7601      1.00000
    364      -2.6957      1.00000
    365      -2.6302      1.00000
    366      -2.5375      1.00000
    367      -2.5066      1.00000
    368      -2.4287      1.00000
    369      -2.3637      1.00000
    370      -2.2939      1.00000
    371      -2.1881      1.00000
    372      -1.9141      1.00000
    373      -1.8217      1.00000
    374      -1.8199      1.00000
    375      -1.7137      1.00000
    376      -1.6614      1.00000
    377      -1.5294      1.00000
    378      -1.4893      1.00000
    379      -1.3606      1.00000
    380      -1.1121      1.00000
    381       0.0576      1.00000
    382       0.0645      1.00000
    383       0.0796      1.00000
    384       0.0930      1.00000
    385       0.3464      1.00000
    386       2.3656      0.00000
    387       3.2354      0.00000
    388       4.1346      0.00000
    389       4.2160      0.00000
    390       4.4412      0.00000
    391       4.5273      0.00000
    392       4.6456      0.00000
    393       4.8229      0.00000
    394       4.8502      0.00000
    395       5.0178      0.00000
    396       5.1701      0.00000
    397       5.2194      0.00000
    398       5.2733      0.00000
    399       5.3270      0.00000
    400       5.4339      0.00000
    401       5.4863      0.00000
    402       5.4983      0.00000
    403       5.6152      0.00000
    404       5.6503      0.00000
    405       5.7135      0.00000
    406       5.7838      0.00000
    407       5.7919      0.00000
    408       5.8152      0.00000
    409       5.9747      0.00000
    410       5.9892      0.00000
    411       6.0180      0.00000
    412       6.0451      0.00000
    413       6.0832      0.00000
    414       6.1460      0.00000
    415       6.1614      0.00000
    416       6.2191      0.00000
    417       6.2780      0.00000
    418       6.3115      0.00000
    419       6.3871      0.00000
    420       6.4234      0.00000
    421       6.4388      0.00000
    422       6.5338      0.00000
    423       6.5441      0.00000
    424       6.5908      0.00000
    425       6.6536      0.00000
    426       6.7208      0.00000
    427       6.7689      0.00000
    428       6.7934      0.00000
    429       6.8176      0.00000
    430       6.8934      0.00000
    431       6.9269      0.00000
    432       6.9430      0.00000
    433       6.9947      0.00000
    434       7.0440      0.00000
    435       7.0521      0.00000
    436       7.0782      0.00000
    437       7.1185      0.00000
    438       7.1735      0.00000
    439       7.1961      0.00000
    440       7.2315      0.00000
    441       7.2563      0.00000
    442       7.2917      0.00000
    443       7.3261      0.00000
    444       7.3626      0.00000
    445       7.4158      0.00000
    446       7.4506      0.00000
    447       7.4584      0.00000
    448       7.4804      0.00000
    449       7.5081      0.00000
    450       7.5413      0.00000
    451       7.5868      0.00000
    452       7.5902      0.00000
    453       7.6358      0.00000
    454       7.6488      0.00000
    455       7.6864      0.00000
    456       7.7136      0.00000
    457       7.7485      0.00000
    458       7.7729      0.00000
    459       7.7942      0.00000
    460       7.8018      0.00000
    461       7.8308      0.00000
    462       7.8529      0.00000
    463       7.8959      0.00000
    464       7.9338      0.00000
    465       7.9708      0.00000
    466       7.9981      0.00000
    467       8.0096      0.00000
    468       8.0342      0.00000
    469       8.0921      0.00000
    470       8.1150      0.00000
    471       8.1267      0.00000
    472       8.1406      0.00000
    473       8.1766      0.00000
    474       8.2104      0.00000
    475       8.2198      0.00000
    476       8.2604      0.00000
    477       8.2821      0.00000
    478       8.3373      0.00000
    479       8.3646      0.00000
    480       8.3745      0.00000
    481       8.4136      0.00000
    482       8.4380      0.00000
    483       8.4924      0.00000
    484       8.5268      0.00000
    485       8.5564      0.00000
    486       8.5777      0.00000
    487       8.5990      0.00000
    488       8.6126      0.00000
    489       8.6345      0.00000
    490       8.6839      0.00000
    491       8.7150      0.00000
    492       8.7526      0.00000
    493       8.7962      0.00000
    494       8.8555      0.00000
    495       8.8840      0.00000
    496       8.9074      0.00000
    497       8.9470      0.00000
    498       8.9879      0.00000
    499       8.9979      0.00000
    500       9.0529      0.00000
    501       9.0860      0.00000
    502       9.1166      0.00000
    503       9.1329      0.00000
    504       9.1985      0.00000
    505       9.2571      0.00000
    506       9.2666      0.00000
    507       9.3037      0.00000
    508       9.3235      0.00000
    509       9.3587      0.00000
    510       9.4417      0.00000
    511       9.4529      0.00000
    512       9.4866      0.00000
    513       9.5056      0.00000
    514       9.5257      0.00000
    515       9.5835      0.00000
    516       9.6105      0.00000
    517       9.6635      0.00000
    518       9.6883      0.00000
    519       9.7248      0.00000
    520       9.7715      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
-79.965  15.975 -16.257  -0.004   0.007  -0.010  -0.002   0.007
 15.975   3.731  -6.565  -0.001  -0.010   0.002  -0.002  -0.011
-16.257  -6.565  15.479   0.001   0.013  -0.003  -0.003   0.004
 -0.004  -0.001   0.001 -72.970   0.004  -0.013 -63.626   0.004
  0.007  -0.010   0.013   0.004 -72.939  -0.004   0.004 -63.595
 -0.010   0.002  -0.003  -0.013  -0.004 -72.983  -0.011  -0.003
 -0.002  -0.002  -0.003 -63.626   0.004  -0.011 -55.531   0.004
  0.007  -0.011   0.004   0.004 -63.595  -0.003   0.004 -55.503
 -0.008   0.001  -0.004  -0.011  -0.003 -63.636  -0.009  -0.002
  0.011   0.006  -0.029   8.753  -0.008  -0.009   5.163  -0.010
  0.046   0.020  -0.063  -0.008   8.748  -0.006  -0.010   5.140
 -0.002   0.002  -0.013  -0.009  -0.006   8.747  -0.008  -0.004
 -0.014   0.004  -0.007  -0.007  -0.002   0.001  -0.006  -0.002
  0.005   0.004  -0.000   0.017   0.002  -0.002   0.014   0.001
  0.029   0.004   0.045  -0.001   0.019   0.004  -0.001   0.011
 -0.004   0.002  -0.012  -0.002  -0.006   0.015  -0.002  -0.004
 -0.007   0.001  -0.002  -0.002  -0.001  -0.006  -0.002  -0.001
  0.014  -0.003   0.002   0.004   0.000  -0.003   0.003   0.000
  0.007  -0.001  -0.021  -0.014  -0.007   0.000  -0.016  -0.007
  0.013   0.011  -0.105  -0.001  -0.045   0.000   0.000  -0.038
  0.002  -0.004   0.012   0.000   0.008  -0.014   0.000   0.005
  0.006  -0.001   0.002   0.002   0.000   0.003   0.003   0.000
 -0.013   0.001  -0.002  -0.001   0.001   0.008  -0.000   0.002
 -0.016  -0.010   0.007   0.019   0.012   0.001   0.018   0.013
 -0.038  -0.045   0.022   0.000   0.067  -0.004   0.000   0.067
 -0.002   0.005  -0.000   0.001  -0.008   0.020   0.002  -0.007
 -0.005   0.001  -0.002  -0.004   0.000  -0.000  -0.004   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.000   0.002   0.000   0.001   0.003   0.001   0.001
 -0.002  -0.000   0.008   0.011   0.004   0.001   0.006   0.003
 -0.011  -0.001   0.033  -0.002   0.003   0.002  -0.002  -0.000
  0.002   0.000  -0.007   0.001   0.004   0.010   0.001   0.003
 -0.000  -0.000   0.001  -0.003  -0.001  -0.001  -0.002  -0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000  -0.000
  0.002   0.001  -0.001   0.002   0.000   0.005   0.002   0.000
  0.003   0.002   0.000   0.002  -0.003  -0.006   0.002  -0.003
  0.002   0.003   0.003  -0.030  -0.002  -0.006  -0.030  -0.004
  0.010   0.014   0.004   0.007   0.026  -0.011   0.007   0.015
 -0.003  -0.003   0.001  -0.006  -0.016  -0.030  -0.005  -0.014
  0.001   0.001  -0.001   0.006   0.003   0.004   0.006   0.002
 -0.000   0.000  -0.000  -0.006   0.001   0.003  -0.005   0.001
 pseudopotential strength for first ion, spin component:           2
-79.932  15.943 -16.261  -0.003  -0.017  -0.005  -0.003  -0.017
 15.943   3.753  -6.498  -0.002   0.003  -0.001  -0.002   0.004
-16.261  -6.498  15.870  -0.006  -0.046   0.002  -0.004  -0.027
 -0.003  -0.002  -0.006 -72.887   0.002  -0.000 -63.565   0.003
 -0.017   0.003  -0.046   0.002 -72.895   0.001   0.003 -63.550
 -0.005  -0.001   0.002  -0.000   0.001 -72.887  -0.001  -0.001
 -0.003  -0.002  -0.004 -63.565   0.003  -0.001 -55.483   0.004
 -0.017   0.004  -0.027   0.003 -63.550  -0.001   0.004 -55.455
 -0.005  -0.002   0.000  -0.001  -0.001 -63.565  -0.001  -0.003
  0.004   0.004  -0.000   8.824  -0.016   0.005   5.240  -0.018
 -0.025  -0.002   0.056  -0.016   8.618   0.020  -0.018   5.012
  0.006   0.004  -0.012   0.005   0.020   8.827   0.006   0.022
  0.000  -0.003   0.005  -0.004  -0.001   0.003  -0.004  -0.001
  0.003   0.008  -0.008   0.017  -0.001  -0.001   0.018  -0.001
  0.004   0.063  -0.071  -0.005  -0.009   0.005  -0.005  -0.006
 -0.000  -0.010   0.013  -0.001   0.000   0.016  -0.001   0.000
  0.000  -0.001   0.001  -0.005  -0.001  -0.004  -0.004  -0.001
 -0.003   0.001   0.002   0.000  -0.001  -0.004  -0.000  -0.000
  0.012  -0.004  -0.024  -0.005  -0.001  -0.001  -0.002  -0.002
  0.095  -0.031  -0.147   0.004   0.010  -0.001   0.003   0.008
 -0.015   0.005   0.022  -0.001  -0.002  -0.005  -0.000  -0.002
 -0.001   0.000   0.000   0.004  -0.000   0.000   0.004  -0.000
  0.007   0.003  -0.000   0.005   0.003   0.001   0.006   0.003
 -0.025  -0.013   0.007  -0.034  -0.003   0.003  -0.035  -0.002
 -0.184  -0.084   0.041  -0.001  -0.055  -0.002  -0.001  -0.052
  0.029   0.013  -0.006   0.003   0.006  -0.032   0.003   0.007
  0.002   0.001  -0.000   0.001   0.001   0.004   0.001   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000
 -0.002  -0.000   0.005  -0.004  -0.004   0.004  -0.003  -0.003
 -0.001  -0.001   0.000   0.026   0.011  -0.001   0.019   0.007
 -0.005  -0.003  -0.002  -0.000   0.068  -0.001  -0.000   0.049
  0.001   0.001   0.000  -0.001  -0.014   0.026  -0.001  -0.011
 -0.001  -0.000   0.002  -0.004  -0.001  -0.003  -0.003  -0.000
  0.000   0.000  -0.000   0.002   0.000  -0.001   0.001   0.000
  0.002   0.001   0.001   0.001  -0.000   0.002   0.001  -0.000
  0.003   0.003   0.001   0.003   0.010  -0.005   0.005   0.010
  0.002  -0.000   0.002  -0.021  -0.022   0.005  -0.034  -0.024
  0.010  -0.003   0.009  -0.003  -0.133   0.011  -0.002  -0.144
 -0.002   0.000  -0.002   0.005   0.032  -0.021   0.004   0.033
  0.001   0.001  -0.000   0.005   0.001   0.001   0.006   0.002
 -0.000  -0.000   0.000  -0.002  -0.001   0.001  -0.003  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000
  0.005   1.101  -0.001  -0.088  -0.131  -0.046   0.095   0.140   0.049  -0.003  -0.006  -0.001   0.009  -0.059  -0.319   0.041
  0.005  -0.001   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.088   0.000   2.041   0.121   0.008  -0.061  -0.130  -0.009   0.003   0.003   0.000  -0.024   0.022  -0.005  -0.022
 -0.001  -0.131   0.003   0.121   2.894  -0.046  -0.130  -0.971   0.049   0.003   0.026  -0.001  -0.008  -0.044  -0.137   0.002
  0.000  -0.046  -0.000   0.008  -0.046   2.034  -0.009   0.049  -0.053   0.000  -0.001   0.003  -0.035  -0.023   0.030   0.006
 -0.000   0.095  -0.000  -0.061  -0.130  -0.009   0.087   0.139   0.010  -0.002  -0.004  -0.000   0.026  -0.025   0.006   0.024
  0.001   0.140  -0.003  -0.130  -0.971   0.049   0.139   1.059  -0.053  -0.004  -0.027   0.001   0.009   0.048   0.149  -0.002
 -0.000   0.049   0.000  -0.009   0.049  -0.053   0.010  -0.053   0.079  -0.000   0.001  -0.002   0.038   0.025  -0.032  -0.007
  0.000  -0.003   0.000   0.003   0.003   0.000  -0.002  -0.004  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.001
  0.001  -0.006   0.000   0.003   0.026  -0.001  -0.004  -0.027   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.004   0.000
  0.000  -0.001  -0.000   0.000  -0.001   0.003  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.001  -0.001   0.001   0.001
  0.000   0.009   0.000  -0.024  -0.008  -0.035   0.026   0.009   0.038  -0.001  -0.000  -0.001   2.000  -0.002   0.005  -0.002
 -0.000  -0.059   0.000   0.022  -0.044  -0.023  -0.025   0.048   0.025   0.002  -0.001  -0.001  -0.002   1.997  -0.017   0.001
 -0.001  -0.319   0.000  -0.005  -0.137   0.030   0.006   0.149  -0.032  -0.000  -0.004   0.001   0.005  -0.017   1.895   0.015
  0.000   0.041   0.000  -0.022   0.002   0.006   0.024  -0.002  -0.007  -0.001   0.000   0.001  -0.002   0.001   0.015   1.999
 -0.000   0.004   0.000   0.009  -0.001  -0.024  -0.010   0.001   0.026  -0.000  -0.000  -0.001  -0.003   0.002   0.003  -0.000
 -0.000   0.002  -0.000  -0.002  -0.002   0.000   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.009   0.001  -0.001  -0.000
 -0.000   0.008   0.000   0.006   0.009   0.001  -0.007  -0.010  -0.001   0.000   0.000   0.000   0.001  -0.011   0.001  -0.001
 -0.001   0.027   0.000   0.008   0.074  -0.004  -0.008  -0.081   0.004   0.000   0.002  -0.000  -0.001   0.001  -0.007  -0.000
  0.000  -0.002  -0.000   0.000  -0.012   0.007   0.000   0.013  -0.009   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.012
 -0.000   0.000  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   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   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000   0.001   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   0.004   0.000   0.001   0.011  -0.001  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.002   0.000   0.002  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.001   0.001
  0.000   0.002   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.007   0.001  -0.000   0.002
  0.000  -0.001  -0.000  -0.010  -0.011  -0.000   0.005   0.009   0.000  -0.000  -0.000  -0.000  -0.001  -0.005   0.000   0.001
  0.002  -0.006  -0.000  -0.003  -0.046   0.001   0.004   0.038  -0.002  -0.000  -0.001   0.000  -0.001  -0.001  -0.006  -0.001
 -0.000   0.001   0.000   0.000   0.008  -0.010   0.000  -0.007   0.005  -0.000   0.000  -0.000   0.000   0.001   0.002  -0.004
  0.000   0.000   0.000   0.001   0.001   0.001  -0.000  -0.001  -0.001   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   0.000   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   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
  0.000  -0.001  -0.000   0.000  -0.005  -0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.000   0.000   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   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000
  0.000   0.638  -0.001  -0.106  -0.483   0.002   0.115   0.527  -0.002  -0.003  -0.015   0.000  -0.019   0.019   0.255  -0.055
 -0.000  -0.001   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   0.000
  0.000  -0.106   0.000   0.023   0.072   0.004  -0.023  -0.079  -0.004   0.001   0.002   0.000   0.004  -0.071  -0.016   0.003
 -0.001  -0.483   0.001   0.072   0.331   0.003  -0.079  -0.370  -0.001   0.002   0.010   0.000   0.007  -0.021  -0.191   0.026
  0.000   0.002  -0.000   0.004   0.003   0.010  -0.004  -0.001  -0.008   0.000   0.000   0.000  -0.017  -0.003  -0.004  -0.070
 -0.000   0.115  -0.000  -0.023  -0.079  -0.004   0.021   0.086   0.003  -0.001  -0.002  -0.000  -0.005   0.078   0.018  -0.003
  0.001   0.527  -0.001  -0.079  -0.370  -0.001   0.086   0.413  -0.001  -0.002  -0.012   0.000  -0.008   0.023   0.208  -0.028
 -0.000  -0.002   0.000  -0.004  -0.001  -0.008   0.003  -0.001   0.005  -0.000   0.000  -0.000   0.018   0.004   0.005   0.076
 -0.000  -0.003   0.000   0.001   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.003  -0.000   0.000
 -0.001  -0.015   0.000   0.002   0.010   0.000  -0.002  -0.012   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.007   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  -0.000  -0.003
 -0.000  -0.019   0.000   0.004   0.007  -0.017  -0.005  -0.008   0.018   0.000   0.000  -0.001  -0.004  -0.001  -0.007  -0.001
  0.000   0.019  -0.000  -0.071  -0.021  -0.003   0.078   0.023   0.004  -0.003  -0.001  -0.000  -0.001  -0.006   0.008  -0.004
  0.001   0.255  -0.002  -0.016  -0.191  -0.004   0.018   0.208   0.005  -0.000  -0.007  -0.000  -0.007   0.008   0.083  -0.019
 -0.000  -0.055   0.000   0.003   0.026  -0.070  -0.003  -0.028   0.076   0.000   0.001  -0.003  -0.001  -0.004  -0.019  -0.003
 -0.000  -0.005   0.000   0.013   0.002   0.001  -0.014  -0.003  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.002   0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.001
  0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.010  -0.001   0.000
  0.001  -0.017   0.000   0.002   0.012   0.000  -0.002  -0.012  -0.000   0.000   0.000   0.000   0.001  -0.001  -0.001   0.003
 -0.000   0.005  -0.000  -0.001  -0.003   0.001   0.001   0.004  -0.001  -0.000  -0.000   0.000   0.001   0.000   0.002   0.010
 -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   0.001   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
 -0.001  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -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   0.000  -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   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.000   0.001
  0.000   0.003  -0.000   0.004  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.008   0.002  -0.000
  0.001   0.007  -0.000  -0.001  -0.001   0.001   0.001   0.007  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.013  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.005   0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001   0.008
 -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -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   0.000
  0.000   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   0.000  -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  -0.000  -0.000   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
 -0.000  -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  -0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2497: real time      0.2503
    STRESS:  cpu time      2.5828: real time      2.5898
    FORCOR:  cpu time      0.4623: real time      0.8023
    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  1006.46826  1006.46826  1006.46826
  Ewald     795.93416 -2355.05404 -4139.25206   639.19284   959.92320  -346.51876
  Hartree 23768.47235 20926.43624 19282.17357   478.05587   969.86518  -365.51362
  E(xc)   -4579.13666 -4579.09674 -4578.14063    -0.53421     0.41133    -0.26082
  Local  -39967.76934-33973.31454-30529.02475 -1113.67551 -1935.76285   711.11146
  n-local   445.83803   430.80309   417.74012     9.33929    -5.81529     1.58433
  augment  3755.90113  3755.70012  3753.70391    -1.15054     0.85853    -0.36826
  Kinetic 14774.35289 14787.92345 14785.98246   -11.16176    10.50157    -0.09119
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06081    -0.13416    -0.34912     0.06597    -0.01834    -0.05685
  in kB       0.04284    -0.09451    -0.24594     0.04647    -0.01292    -0.04005
  external pressure =       -0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2274.33
      direct lattice vectors                 reciprocal lattice vectors
    13.707120786  0.196954052  0.050321825     0.072361609  0.041245824  0.000142160
    -6.682172430 11.723635942 -0.128568574    -0.001218870  0.084612299  0.000843832
     0.051800294 -0.139266858 14.039319929    -0.000270531  0.000627019  0.071235739

  length of vectors
    13.708628065 13.494873025 14.040106218     0.083291300  0.084625285  0.071239013


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.767E+03 0.464E+03 -.108E+04   -.766E+03 -.461E+03 0.109E+04   -.732E+00 -.281E+01 -.774E+01
   -.490E+02 0.233E+03 0.161E+03   0.421E+02 -.232E+03 -.158E+03   0.683E+01 -.110E+01 -.220E+01
   0.225E+02 -.275E+03 -.915E+02   -.239E+02 0.287E+03 0.935E+02   0.145E+01 -.115E+02 -.202E+01
   -.186E+03 -.185E+03 0.126E+03   0.187E+03 0.189E+03 -.126E+03   -.690E+00 -.406E+01 -.774E+00
   0.118E+03 0.857E+02 -.314E+03   -.113E+03 -.868E+02 0.311E+03   -.477E+01 0.108E+01 0.248E+01
   -.602E+02 -.309E+03 -.220E+03   0.580E+02 0.309E+03 0.221E+03   0.216E+01 0.173E+00 -.149E+01
   -.269E+03 -.120E+03 0.212E+03   0.271E+03 0.122E+03 -.213E+03   -.178E+01 -.137E+01 0.141E+01
   -.287E+02 0.350E+03 0.293E+03   0.186E+02 -.342E+03 -.284E+03   0.100E+02 -.781E+01 -.859E+01
   0.187E+02 0.343E+03 0.254E+03   -.175E+02 -.341E+03 -.253E+03   -.124E+01 -.156E+01 -.134E+01
   -.164E+03 -.177E+03 0.227E+03   0.163E+03 0.170E+03 -.230E+03   0.828E+00 0.718E+01 0.278E+01
   0.668E+02 0.297E+03 0.193E+03   -.544E+02 -.299E+03 -.194E+03   -.125E+02 0.158E+01 0.147E+01
   -.200E+03 0.272E+02 -.175E+03   0.208E+03 -.348E+02 0.173E+03   -.787E+01 0.767E+01 0.232E+01
   0.441E+02 -.401E+03 0.116E+03   -.505E+02 0.401E+03 -.117E+03   0.640E+01 0.797E+00 0.485E+00
   0.244E+03 -.881E+02 0.324E+03   -.245E+03 0.898E+02 -.316E+03   0.887E+00 -.174E+01 -.828E+01
   -.213E+03 -.144E+03 0.185E+03   0.213E+03 0.144E+03 -.192E+03   0.899E+00 -.294E+00 0.666E+01
   -.150E+03 0.271E+03 0.323E+03   0.155E+03 -.275E+03 -.324E+03   -.495E+01 0.448E+01 0.122E+01
   -.238E+03 0.886E+02 -.163E+03   0.237E+03 -.903E+02 0.170E+03   0.738E+00 0.166E+01 -.657E+01
   -.274E+03 0.111E+03 -.282E+03   0.274E+03 -.115E+03 0.275E+03   0.472E+00 0.387E+01 0.745E+01
   0.249E+03 -.663E+02 0.205E+03   -.248E+03 0.707E+02 -.193E+03   -.699E+00 -.435E+01 -.118E+02
   0.334E+03 -.144E+03 0.136E+03   -.323E+03 0.142E+03 -.144E+03   -.108E+02 0.245E+01 0.858E+01
   -.365E+02 -.304E+03 -.204E+03   0.259E+02 0.305E+03 0.206E+03   0.106E+02 -.129E+01 -.192E+01
   0.155E+03 0.185E+03 -.159E+03   -.157E+03 -.177E+03 0.164E+03   0.258E+01 -.792E+01 -.478E+01
   0.662E+02 -.274E+03 -.366E+03   -.652E+02 0.272E+03 0.354E+03   -.978E+00 0.270E+01 0.124E+02
   0.118E+03 0.613E+02 -.845E+02   -.119E+03 -.597E+02 0.903E+02   0.191E+01 -.168E+01 -.598E+01
   0.357E+02 0.628E+02 -.146E+03   -.329E+02 -.672E+02 0.144E+03   -.297E+01 0.470E+01 0.281E+01
   -.506E+02 -.130E+03 -.110E+03   0.552E+02 0.131E+03 0.107E+03   -.483E+01 -.708E+00 0.362E+01
   0.842E+02 -.112E+03 0.896E+02   -.880E+02 0.115E+03 -.857E+02   0.395E+01 -.295E+01 -.414E+01
   0.313E+02 -.153E+03 0.143E+03   -.319E+02 0.153E+03 -.149E+03   0.583E+00 -.205E+00 0.612E+01
   -.736E+02 0.689E+02 -.952E+02   0.740E+02 -.679E+02 0.102E+03   -.452E+00 -.948E+00 -.671E+01
   -.656E+02 0.123E+03 -.136E+03   0.616E+02 -.122E+03 0.130E+03   0.419E+01 -.135E+01 0.559E+01
   -.110E+03 0.148E+03 0.659E-01   0.110E+03 -.150E+03 -.228E+01   -.397E+00 0.248E+01 0.231E+01
   0.347E+02 0.942E+02 0.389E+02   -.342E+02 -.949E+02 -.342E+02   -.520E+00 0.657E+00 -.495E+01
   -.103E+03 -.566E+02 0.739E+02   0.101E+03 0.610E+02 -.719E+02   0.305E+01 -.466E+01 -.213E+01
   -.120E+03 -.587E+02 0.117E+03   0.121E+03 0.559E+02 -.117E+03   -.763E+00 0.291E+01 -.157E-01
   0.157E+03 0.175E+02 -.789E+02   -.151E+03 -.229E+02 0.774E+02   -.593E+01 0.558E+01 0.160E+01
   0.613E+02 -.714E+02 0.113E+03   -.594E+02 0.710E+02 -.120E+03   -.200E+01 0.331E+00 0.636E+01
   0.100E+03 0.109E+03 -.363E+02   -.988E+02 -.104E+03 0.381E+02   -.170E+01 -.480E+01 -.187E+01
   -.981E+02 0.233E+03 -.960E+02   0.137E+03 -.231E+03 0.979E+02   -.389E+02 -.171E+01 -.184E+01
   -.233E+03 0.217E+03 -.980E+02   0.252E+03 -.234E+03 0.944E+02   -.186E+02 0.164E+02 0.358E+01
   0.722E+02 -.118E+03 -.276E+03   -.532E+02 0.129E+03 0.298E+03   -.190E+02 -.118E+02 -.222E+02
   -.658E+02 -.246E+03 0.324E+03   0.811E+02 0.251E+03 -.349E+03   -.154E+02 -.571E+01 0.256E+02
   0.199E+03 0.165E+02 0.259E+03   -.206E+03 0.900E+00 -.282E+03   0.750E+01 -.175E+02 0.228E+02
   0.112E+02 -.123E+03 -.346E+03   0.117E+02 0.135E+03 0.368E+03   -.229E+02 -.118E+02 -.228E+02
   -.720E+02 -.103E+03 0.282E+03   0.941E+02 0.844E+02 -.297E+03   -.221E+02 0.191E+02 0.147E+02
   0.101E+03 -.131E+03 -.149E+03   -.716E+02 0.150E+03 0.152E+03   -.296E+02 -.181E+02 -.391E+01
   0.253E+03 -.216E+03 0.195E+03   -.273E+03 0.233E+03 -.196E+03   0.202E+02 -.170E+02 0.115E+01
   0.179E+03 -.186E+03 0.125E+03   -.193E+03 0.207E+03 -.123E+03   0.141E+02 -.213E+02 -.183E+01
   -.207E+03 -.772E+02 -.356E+03   0.211E+03 0.635E+02 0.381E+03   -.352E+01 0.137E+02 -.257E+02
   -.148E+03 -.153E+03 0.362E+03   0.167E+03 0.137E+03 -.383E+03   -.195E+02 0.163E+02 0.206E+02
   0.641E+02 0.101E+03 -.297E+03   -.832E+02 -.832E+02 0.319E+03   0.192E+02 -.181E+02 -.215E+02
   -.594E+02 0.117E+03 0.248E+03   0.344E+02 -.129E+03 -.266E+03   0.251E+02 0.117E+02 0.181E+02
   0.119E+03 0.142E+03 -.414E+03   -.139E+03 -.131E+03 0.443E+03   0.198E+02 -.113E+02 -.293E+02
   -.787E+02 0.348E+02 0.179E+03   0.577E+02 -.385E+02 -.184E+03   0.211E+02 0.372E+01 0.463E+01
   0.798E+02 0.148E+03 0.269E+02   -.951E+02 -.135E+03 -.132E+02   0.154E+02 -.126E+02 -.138E+02
   0.105E+03 0.149E+03 0.440E+03   -.109E+03 -.156E+03 -.465E+03   0.415E+01 0.766E+01 0.246E+02
   -.107E+03 -.845E+02 -.214E+03   0.104E+03 0.829E+02 0.236E+03   0.302E+01 0.161E+01 -.220E+02
   -.835E+02 -.162E+03 -.139E+03   0.803E+02 0.165E+03 0.151E+03   0.321E+01 -.240E+01 -.121E+02
   0.342E+03 0.901E+02 0.170E+03   -.365E+03 -.119E+03 -.175E+03   0.232E+02 0.291E+02 0.436E+01
   -.473E+02 0.465E+03 -.915E+01   0.642E+02 -.493E+03 0.160E+02   -.170E+02 0.280E+02 -.689E+01
   -.341E+03 -.272E+03 0.167E+02   0.351E+03 0.298E+03 -.986E+01   -.998E+01 -.271E+02 -.685E+01
   0.285E+03 0.554E+02 0.327E+02   -.312E+03 -.787E+02 -.304E+02   0.266E+02 0.234E+02 -.232E+01
   -.161E+03 0.316E+03 0.812E+02   0.196E+03 -.330E+03 -.786E+02   -.349E+02 0.143E+02 -.264E+01
   0.389E+03 -.137E+03 -.984E+02   -.414E+03 0.126E+03 0.124E+03   0.247E+02 0.103E+02 -.258E+02
   -.184E+03 0.456E+03 0.120E+02   0.208E+03 -.475E+03 0.509E+01   -.240E+02 0.190E+02 -.171E+02
   0.911E+02 -.379E+03 0.291E+02   -.115E+03 0.393E+03 -.507E+02   0.239E+02 -.138E+02 0.216E+02
   -.392E+03 0.707E+02 0.255E+02   0.419E+03 -.592E+02 -.392E+02   -.273E+02 -.115E+02 0.137E+02
   0.186E+03 -.468E+03 0.164E+02   -.222E+03 0.481E+03 -.171E+02   0.356E+02 -.133E+02 0.721E+00
   0.672E+02 -.358E+03 0.729E+02   -.928E+02 0.376E+03 -.903E+02   0.257E+02 -.177E+02 0.175E+02
   -.348E+03 -.271E+03 -.242E+03   0.363E+03 0.289E+03 0.259E+03   -.154E+02 -.184E+02 -.169E+02
   -.369E+03 0.301E+02 -.752E+02   0.397E+03 -.106E+02 0.664E+02   -.283E+02 -.195E+02 0.882E+01
   0.303E+03 0.199E+03 -.118E+03   -.310E+03 -.229E+03 0.107E+03   0.716E+01 0.296E+02 0.110E+02
   0.960E+02 0.203E+03 0.156E+03   -.968E+02 -.208E+03 -.167E+03   0.802E+00 0.471E+01 0.106E+02
   0.517E+02 0.215E+03 0.150E+03   -.731E+02 -.207E+03 -.145E+03   0.215E+02 -.727E+01 -.499E+01
   -.396E+02 -.288E+03 -.164E+03   0.487E+02 0.296E+03 0.173E+03   -.909E+01 -.821E+01 -.875E+01
   -.841E+02 -.336E+03 -.370E+03   0.862E+02 0.352E+03 0.388E+03   -.205E+01 -.154E+02 -.189E+02
   0.197E+03 0.173E+03 -.306E+03   -.225E+03 -.156E+03 0.328E+03   0.282E+02 -.168E+02 -.220E+02
   -.116E+03 0.144E+03 0.303E+03   0.104E+03 -.153E+03 -.332E+03   0.125E+02 0.832E+01 0.287E+02
   -.507E+02 -.231E+03 0.369E+03   0.575E+02 0.230E+03 -.400E+03   -.686E+01 0.862E+00 0.309E+02
   -.176E+02 0.204E+03 -.466E+03   0.101E+02 -.204E+03 0.497E+03   0.760E+01 0.448E-01 -.309E+02
   0.755E+02 0.411E+03 0.295E+03   -.768E+02 -.430E+03 -.306E+03   0.137E+01 0.196E+02 0.112E+02
   0.194E+03 0.113E+03 -.259E+03   -.208E+03 -.123E+03 0.290E+03   0.149E+02 0.962E+01 -.312E+02
   -.117E+03 -.125E+03 0.383E+03   0.132E+03 0.104E+03 -.409E+03   -.152E+02 0.214E+02 0.256E+02
   -.342E+03 -.814E+02 0.449E+03   0.360E+03 0.818E+02 -.473E+03   -.184E+02 -.436E+00 0.240E+02
   0.239E+02 -.174E+03 -.401E+03   0.891E+00 0.180E+03 0.429E+03   -.249E+02 -.634E+01 -.281E+02
   0.548E+02 0.317E+03 0.464E+03   -.616E+02 -.332E+03 -.488E+03   0.686E+01 0.147E+02 0.238E+02
   0.145E+03 -.299E+02 0.281E+03   -.135E+03 0.526E+02 -.297E+03   -.101E+02 -.227E+02 0.167E+02
   -.132E+03 -.381E+01 -.321E+03   0.122E+03 -.160E+02 0.341E+03   0.984E+01 0.198E+02 -.206E+02
   0.204E+03 -.957E+02 0.345E+03   -.201E+03 0.121E+03 -.366E+03   -.270E+01 -.258E+02 0.210E+02
   0.700E+02 0.437E+02 0.329E+03   -.510E+02 -.243E+02 -.342E+03   -.191E+02 -.195E+02 0.128E+02
   -.892E+02 0.534E+02 -.248E+03   0.723E+02 -.731E+02 0.266E+03   0.170E+02 0.198E+02 -.184E+02
   -.212E+03 0.933E+02 -.313E+03   0.211E+03 -.120E+03 0.328E+03   0.719E+00 0.269E+02 -.144E+02
   0.345E+03 -.371E+03 0.163E+03   -.366E+03 0.388E+03 -.171E+03   0.207E+02 -.172E+02 0.822E+01
   0.184E+03 -.434E+03 0.482E+02   -.192E+03 0.455E+03 -.512E+02   0.805E+01 -.218E+02 0.292E+01
   0.645E+02 0.192E+03 -.199E+03   -.600E+02 -.194E+03 0.194E+03   -.453E+01 0.284E+01 0.497E+01
   -.215E+03 0.619E+00 -.210E+03   0.221E+03 -.102E+01 0.206E+03   -.600E+01 0.406E+00 0.407E+01
   -.114E+02 0.151E+03 -.984E+02   0.913E+01 -.146E+03 0.724E+02   0.233E+01 -.457E+01 0.260E+02
   0.309E+03 0.239E+03 -.660E+02   -.330E+03 -.254E+03 0.441E+02   0.218E+02 0.151E+02 0.220E+02
   -.304E+03 -.369E+02 0.238E+02   0.318E+03 0.481E+02 -.504E+02   -.143E+02 -.113E+02 0.267E+02
   -.309E+03 -.438E+02 -.549E+02   0.325E+03 0.571E+02 0.265E+02   -.162E+02 -.134E+02 0.285E+02
   0.128E+03 -.253E+03 -.625E+02   -.136E+03 0.262E+03 0.351E+02   0.772E+01 -.888E+01 0.274E+02
   0.327E+03 0.384E+02 0.237E+02   -.344E+03 -.502E+02 0.422E+01   0.171E+02 0.119E+02 -.281E+02
   -.118E+03 0.239E+03 0.104E+01   0.123E+03 -.250E+03 0.265E+02   -.562E+01 0.115E+02 -.277E+02
   0.119E+03 -.150E+03 0.179E+03   -.121E+03 0.156E+03 -.176E+03   0.185E+01 -.552E+01 -.366E+01
   0.306E+03 0.399E+02 0.363E+02   -.336E+03 -.496E+02 -.415E+02   0.304E+02 0.973E+01 0.519E+01
   -.311E+03 0.382E+03 -.626E+02   0.326E+03 -.401E+03 0.699E+02   -.158E+02 0.189E+02 -.727E+01
   -.174E+03 0.472E+03 -.668E+02   0.181E+03 -.496E+03 0.728E+02   -.647E+01 0.237E+02 -.597E+01
   -.188E+03 -.193E+03 0.657E+02   0.200E+03 0.194E+03 -.404E+02   -.121E+02 -.145E+01 -.253E+02
   -.268E+03 -.278E+03 0.164E+03   0.288E+03 0.290E+03 -.144E+03   -.206E+02 -.129E+02 -.200E+02
   0.444E+02 -.186E+02 -.115E+03   -.537E+02 0.789E+01 0.118E+03   0.933E+01 0.107E+02 -.324E+01
 -----------------------------------------------------------------------------------------------
   0.596E+01 0.889E+01 0.702E+01   -.881E-12 0.721E-12 -.355E-12   -.509E+01 -.856E+01 -.745E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.99672      1.50487      4.34279        -0.054009     -0.021103      0.000619
     -1.38491      5.18260      7.62014        -0.021384     -0.001860     -0.033299
     12.13164      2.88414      1.45036         0.015948      0.005672     -0.015490
      3.11243      7.80662      7.75678         0.004136      0.021123      0.027625
      3.95430      3.93859      6.14645         0.019235     -0.019423     -0.004899
     -1.29433     10.42052     10.77160        -0.018345     -0.004622     -0.002500
      8.45607      6.69178      3.08503        -0.000522      0.026730      0.037556
      8.35783      1.47241      3.09718        -0.005164      0.045181     -0.046885
      8.58735      9.01280     12.66887         0.005758     -0.012424      0.021292
     -3.80289     11.45532     12.55507        -0.002864      0.007583     -0.001051
      5.52839      8.81160     12.50632        -0.012148      0.011100     -0.013762
      8.50512      9.23677      1.65538         0.003888     -0.006608      0.013810
      1.62677      2.83657      1.54267         0.001257      0.007401      0.001411
     -1.40138      2.60501     12.46687         0.004553     -0.002312      0.001768
      9.84741      4.15725      3.21740        -0.002337      0.007296      0.023586
      5.40465      1.37006      2.96005         0.020159     -0.060084     -0.010638
      1.63927      5.07642     10.87124         0.018887      0.004950      0.009864
      8.56296      1.25441      6.13295         0.000266     -0.005837      0.009788
     -1.38232     10.55128      7.71011         0.009436     -0.004659     -0.000754
      5.47275      6.77406      3.08835         0.004114     -0.006410     -0.006170
      1.73346     10.56688     10.87376        -0.000324     -0.014930      0.017977
     -2.72635      7.81919     10.68666         0.007366     -0.010747     -0.004905
      8.47851      6.49188      6.27596         0.042285     -0.002570      0.005228
     -1.44080      5.06008     10.78390        -0.012038      0.010189      0.010240
      5.49183      1.40098      6.20178        -0.013848      0.027028      0.002731
      5.45898      6.56827      6.34602        -0.011833     -0.005887     -0.024617
     -2.90949      7.76375      7.53787        -0.027400     -0.013530      0.012783
      3.88038      4.12907      2.98496        -0.004005      0.013356      0.013101
      3.14892      7.79420     10.93348        -0.001757      0.028950      0.004666
     10.07962      4.01407      6.35761         0.002335      0.017961     -0.007572
      2.96514      0.09157      1.79569         0.025737      0.014914     -0.000079
      1.62826      5.15158      7.62721        -0.010367     -0.008144     -0.005326
      1.75274     10.43871      7.66462        -0.016772     -0.018964     -0.021540
      1.84557      2.58154     12.50671         0.005232     -0.022863     -0.001794
      5.27512      9.28538      1.51289         0.008910     -0.011576      0.006902
      4.21351     11.67613     12.24886        -0.018103     -0.028580     -0.016644
     10.75006      0.26864      1.35390        -0.022098      0.015815      0.006482
     11.98957      1.13218      1.39592         0.025173      0.014476     -0.004392
     -1.31295      8.79199     10.58919        -0.001969     -0.001062      0.001028
     -0.02022      5.29331     11.28090        -0.003413      0.000235      0.008208
     -1.87326      6.61825      7.07237        -0.005365      0.005475     -0.016121
      2.12334      6.57894      7.25986        -0.013586     -0.024205     -0.012320
      6.91422      1.62796      6.70070        -0.007680     -0.000666     -0.001525
      5.03837     10.44343     12.01114        -0.002325     -0.002272     -0.001299
      6.71356      9.67943      1.63075        -0.003840      0.003742      0.006028
     -5.18687     10.44241     12.57745         0.001478      0.004809      0.002571
      8.51698      3.04582      3.22435        -0.024389     -0.026330     -0.012688
      4.84708      5.18239      6.74935        -0.002689     -0.011974      0.005202
      4.73186      2.96819      2.51932         0.001369     -0.006118     -0.020263
      2.35149      8.98770     11.38102         0.007756     -0.023171      0.012435
      0.31164     10.21541      7.27637         0.008744     -0.004114     -0.003884
      9.15447      5.03086      7.03262         0.005784     -0.003829      0.007202
      0.32167      2.52689     12.39099         0.003072     -0.001831     -0.004079
      2.14330      1.33142      2.31753         0.012933     -0.009563      0.005102
      6.98556      6.54965      2.39001        -0.012201      0.001310     -0.008696
     11.20773      3.29221      2.64232         0.004599      0.009233      0.001409
     -2.40506     10.89193     11.80031         0.001844     -0.005521     -0.002856
     -1.93125      3.68079     11.17276         0.004202     -0.015321     -0.010208
     -2.22413      3.92796      7.06048        -0.002497     -0.002868      0.002467
      4.57193      7.60543      7.10722         0.000677      0.000722      0.014330
      4.86554      0.13652      6.73134        -0.000177     -0.015277     -0.008447
      4.56274      7.78927     11.43961        -0.020638     -0.002403     -0.005196
      4.77708      8.31395      2.56657         0.002613      0.000236      0.008527
      4.29320      0.10265      2.55634         0.003147      0.021655      0.001849
     -4.15293      7.60035      6.68318         0.001402      0.002406      0.006175
      2.36029      3.72706     11.61413        -0.000238     -0.006989     -0.008652
      2.43634      4.03412      2.55111        -0.003298     -0.014209     -0.011833
      2.92440     11.71314     11.46772         0.016177     -0.002888      0.017469
      8.88671      8.23262      2.98162        -0.002949     -0.007005      0.013577
      2.40101     11.61509      6.98105        -0.007923     -0.001982      0.004680
      2.46350      4.14080      6.82653        -0.008775      0.016573      0.005390
     -4.09630      8.28041     11.51576        -0.002605     -0.000021     -0.003138
      9.54758      0.81947      2.05036         0.019140      0.011426     -0.003261
     -0.04280      2.94863      1.65779         0.016800      0.010954      0.016049
      0.15913     10.88914     11.30928         0.002093     -0.002280      0.020593
     -2.35920      6.15147     11.21187        -0.003811      0.000317      0.006616
      0.18925      5.02041      7.10465         0.038304      0.005151     -0.012919
      2.52413      9.15394      7.13431        -0.010233      0.021590     -0.002994
      4.62018      2.61192      6.76009        -0.007137      0.000821     -0.016251
      7.12495      8.41398     12.31295         0.004248     -0.000161      0.000614
      4.38371     10.60637      1.86033         0.005016      0.022771      0.008767
      2.45905      1.30671     12.00043        -0.002517      0.004747     -0.006193
      9.52866      5.66219      2.48946         0.012314     -0.003122     -0.017345
      6.82907      6.68772      6.94128        -0.008321     -0.001668      0.025946
      6.98179      1.05213      2.40836         0.014822      0.021045      0.002515
     -2.23264      9.07976      7.23712        -0.004460     -0.002614     -0.002371
      2.46038      6.51081     11.31248        -0.001511     -0.006218      0.006535
      4.41573      5.47764      2.58797         0.009188      0.009030     -0.005420
     11.69455      1.19718     12.15667         0.001166      0.019569     -0.006019
     -4.51496     10.59828      2.02697         0.006424     -0.002990      0.007185
      9.60049      2.59582      6.59608         0.002452      0.016739      0.007635
     11.68740      3.21464     14.04566         0.012421      0.007159      0.005415
     -1.54935     11.06859      9.29855         0.006131      0.011378      0.002138
     -1.32203      5.07665      9.20953         0.007520      0.013347      0.004799
      3.22369      7.79079      9.34565        -0.011055      0.002990      0.018632
      5.42239      1.50626      4.70684        -0.001613      0.010199     -0.022451
      4.83787      8.86455      0.12150        -0.003873      0.012420      0.012186
      3.22193      0.29707      0.32485        -0.013723     -0.004333      0.006648
     10.36291      4.36348      4.93292        -0.015774     -0.004469      0.005381
      5.29257      6.80292      4.87703        -0.001617     -0.006576      0.007985
     -3.20904      7.49664      8.98361         0.010922     -0.005091     -0.029289
      1.74342      4.90801      9.09648        -0.006223      0.002926     -0.039092
      3.89056      4.12996      4.57474         0.009254     -0.016969     -0.001950
      3.69085     11.60029     13.78259         0.012796      0.001167      0.012016
     -4.75231      8.48595      0.06665        -0.000358      0.004129     -0.001825
      8.62072      0.75157      4.50834         0.000803      0.008176      0.012462
      2.00525     10.48607      9.14562        -0.016080     -0.012170     -0.004881
      2.24931      2.89975     13.94964         0.002451     -0.011653     -0.011392
      8.20083      6.28232      4.64417        -0.004558     -0.011106     -0.004019
 -----------------------------------------------------------------------------------
    total drift:                                0.868437      0.324901     -0.427403


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.13283993 eV

  energy  without entropy=    -1003.13283993  energy(sigma->0) =    -1003.13283993
 
 d Force = 0.1655543E-04[ 0.177E-04, 0.154E-04]  d Energy = 0.1819970E-04-0.164E-05
 d Force = 0.1487470E+00[ 0.149E+00, 0.149E+00]  d Ewald  = 0.2007658E+00-0.520E-01


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


    POTLOK:  cpu time      2.2480: real time      2.2541


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


 stress matrix after NEB project (eV)
      0.06081      0.06663     -0.05685
      0.06597     -0.13416     -0.02044
     -0.05729     -0.01834     -0.34912
  FORCES: max atom, RMS     0.065316    0.023211
  FORCE total and by dimension    0.242325    0.060084
  Stress total and by dimension    0.399550    0.349118


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


    WAVPRE:  cpu time      0.0169: real time      0.0171
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0019: real time      0.0020

 real space projection operators:
  total allocation   :      44221.20 KBytes
  max/ min on nodes  :       1691.80        958.28

    ORTHCH:  cpu time      0.1807: real time      0.1811
    POTLOK:  cpu time      2.2867: real time      2.2930
    EDDIAG:  cpu time      0.4752: real time      0.4765
     LOOP+:  cpu time     67.2867: real time     67.8174


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      2.4969: real time      2.5039
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.5041: real time      2.5111

 eigenvalue-minimisations  :  2970
 total energy-change (2. order) : 0.1938587E-02  (-0.6296052E-01)
 number of electron     770.9999731 magnetization       0.9999999
 augmentation part      164.1532910 magnetization       0.0359974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63976.54184815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79534172
  PAW double counting   =     84676.69709581   -92110.74074696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.91479915
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13090141 eV

  energy without entropy =    -1003.13090141  energy(sigma->0) =    -1003.13090141


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




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


    TRIAL :  cpu time      2.8326: real time      2.8406
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8339: real time      2.8420

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.2502569E-02  (-0.2502569E-02)
 number of electron     770.9999731 magnetization       0.9999999
 augmentation part      164.1532910 magnetization       0.0359974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63976.54184815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79534172
  PAW double counting   =     84676.69709581   -92110.74074696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.91730172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13340398 eV

  energy without entropy =    -1003.13340398  energy(sigma->0) =    -1003.13340398


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




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


    TRIAL :  cpu time      3.3735: real time      3.3828
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3742: real time      3.3858

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.1700433E-03  (-0.1700448E-03)
 number of electron     770.9999731 magnetization       0.9999999
 augmentation part      164.1532910 magnetization       0.0359974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63976.54184815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79534172
  PAW double counting   =     84676.69709581   -92110.74074696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.91747177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13357402 eV

  energy without entropy =    -1003.13357402  energy(sigma->0) =    -1003.13357402


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




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


    TRIAL :  cpu time      3.0097: real time      3.0182
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0114: real time      3.0202

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.1803512E-04  (-0.1803376E-04)
 number of electron     770.9999731 magnetization       0.9999999
 augmentation part      164.1532910 magnetization       0.0359974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63976.54184815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79534172
  PAW double counting   =     84676.69709581   -92110.74074696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.91748980
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13359206 eV

  energy without entropy =    -1003.13359206  energy(sigma->0) =    -1003.13359206


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    TRIAL :  cpu time      3.0834: real time      3.0920
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1639: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time      3.2486: real time      3.2577

 eigenvalue-minimisations  :  3990
 total energy-change (2. order) :-0.2478249E-05  (-0.2478239E-05)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1553610 magnetization       0.0362432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63976.54184815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79534172
  PAW double counting   =     84676.69709581   -92110.74074696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.91749228
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13359453 eV

  energy without entropy =    -1003.13359453  energy(sigma->0) =    -1003.13359453


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




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


    POTLOK:  cpu time      0.4360: real time      0.4373
    SETDIJ:  cpu time      1.7829: real time      1.7876
    TRIAL :  cpu time      1.6737: real time      1.6788
    CORREC:  cpu time      3.0537: real time      3.0623
    CHARGE:  cpu time      0.1565: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      7.1036: real time      7.1240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5057382E-03  (-0.3641785E-04)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1568583 magnetization       0.0362771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63971.94366854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.55551155
  PAW double counting   =     84685.07362672   -92119.30046407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21689.09214979
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13308880 eV

  energy without entropy =    -1003.13308880  energy(sigma->0) =    -1003.13308880


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




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


    POTLOK:  cpu time      0.4380: real time      0.4393
    SETDIJ:  cpu time      1.7669: real time      1.7717
    TRIAL :  cpu time      1.7758: real time      1.7809
    CORREC:  cpu time      2.6418: real time      2.6491
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      6.7803: real time      6.7999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3545589E-04  ( 0.9283199E-03)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1572781 magnetization       0.0363053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63972.31694206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.57221126
  PAW double counting   =     84685.23731618   -92119.59823936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.60152560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13312425 eV

  energy without entropy =    -1003.13312425  energy(sigma->0) =    -1003.13312425


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5034: real time      0.5048
    SETDIJ:  cpu time      1.7771: real time      1.7818
    TRIAL :  cpu time      1.7522: real time      1.7574
    CORREC:  cpu time      3.0633: real time      3.0721
    CHARGE:  cpu time      0.1508: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.2478: real time      7.2684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8298107E-04  (-0.2128452E-04)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1568935 magnetization       0.0362599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63972.79746252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.60209994
  PAW double counting   =     84684.44325709   -92118.76781667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.18734041
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13320723 eV

  energy without entropy =    -1003.13320723  energy(sigma->0) =    -1003.13320723


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4508: real time      0.4522
    SETDIJ:  cpu time      2.0399: real time      2.0454
    TRIAL :  cpu time      1.7036: real time      1.7086
    CORREC:  cpu time      3.0425: real time      3.0511
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.3744: real time      7.3954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2313602E-04  (-0.1876163E-03)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1675399 magnetization       0.0359252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63972.76194408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.60482376
  PAW double counting   =     84683.88025283   -92118.09929880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.33111942
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13323037 eV

  energy without entropy =    -1003.13323037  energy(sigma->0) =    -1003.13323037


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4341: real time      0.4353
    SETDIJ:  cpu time      1.7728: real time      1.7777
    TRIAL :  cpu time      1.6786: real time      1.6834
    CORREC:  cpu time      3.0393: real time      3.0477
    CHARGE:  cpu time      0.1359: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.0619: real time      7.0818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3894710E-04  (-0.1488135E-03)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1670860 magnetization       0.0360904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63975.57701123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.77874299
  PAW double counting   =     84678.67261473   -92112.88108084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.70051241
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13319142 eV

  energy without entropy =    -1003.13319142  energy(sigma->0) =    -1003.13319142


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4354: real time      0.4365
    SETDIJ:  cpu time      1.7637: real time      1.7685
    TRIAL :  cpu time      1.7448: real time      1.7497
    CORREC:  cpu time      3.1019: real time      3.1909
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.1840: real time      7.2842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1326429E-03  (-0.3493901E-04)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1645025 magnetization       0.0361882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63975.71329803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.77987587
  PAW double counting   =     84679.23006502   -92113.52193558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.48208669
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13332406 eV

  energy without entropy =    -1003.13332406  energy(sigma->0) =    -1003.13332406


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4365: real time      0.4378
    SETDIJ:  cpu time      1.7775: real time      1.7822
    TRIAL :  cpu time      1.7034: real time      1.7084
    CORREC:  cpu time      3.0578: real time      3.0664
    CHARGE:  cpu time      0.1447: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.1207: real time      7.1409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2443034E-04  (-0.1473763E-04)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1625980 magnetization       0.0362292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63975.43654060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76412164
  PAW double counting   =     84679.47446857   -92113.66518997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.84426349
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13334849 eV

  energy without entropy =    -1003.13334849  energy(sigma->0) =    -1003.13334849


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4547: real time      0.4560
    SETDIJ:  cpu time      1.7876: real time      1.7926
    TRIAL :  cpu time      1.8487: real time      1.8539
    CORREC:  cpu time      3.0918: real time      3.1004
    CHARGE:  cpu time      0.1361: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.3198: real time      7.3408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5329304E-05  (-0.1142609E-04)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1620126 magnetization       0.0362091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63975.22864695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75085309
  PAW double counting   =     84679.85055502   -92113.99816223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.08200809
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13335382 eV

  energy without entropy =    -1003.13335382  energy(sigma->0) =    -1003.13335382


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4343: real time      0.4355
    SETDIJ:  cpu time      1.8139: real time      1.8188
    TRIAL :  cpu time      1.6854: real time      1.6904
    CORREC:  cpu time      3.0325: real time      3.0410
    CHARGE:  cpu time      0.1363: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.1034: real time      7.1235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8013638E-05  (-0.9819005E-05)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1606966 magnetization       0.0361990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63975.14596816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.74423819
  PAW double counting   =     84680.15701044   -92114.32357557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.13912207
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13336184 eV

  energy without entropy =    -1003.13336184  energy(sigma->0) =    -1003.13336184


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4354: real time      0.4366
    SETDIJ:  cpu time      1.7820: real time      1.7868
    TRIAL :  cpu time      1.6885: real time      1.6933
    CORREC:  cpu time      3.1548: real time      3.1636
    CHARGE:  cpu time      0.1405: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.2021: real time      7.2225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9227690E-05  (-0.5779182E-05)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1603932 magnetization       0.0362025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.92282500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73138250
  PAW double counting   =     84680.37155635   -92114.50289215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.38464810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13337107 eV

  energy without entropy =    -1003.13337107  energy(sigma->0) =    -1003.13337107


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4589: real time      0.4600
    SETDIJ:  cpu time      1.7858: real time      1.7907
    TRIAL :  cpu time      1.7038: real time      1.7089
    CORREC:  cpu time      3.0893: real time      3.0979
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.1791: real time      7.1996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4482630E-05  (-0.7259443E-05)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1591147 magnetization       0.0362049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.87847900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72707995
  PAW double counting   =     84680.59841468   -92114.75599667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.39844984
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13337555 eV

  energy without entropy =    -1003.13337555  energy(sigma->0) =    -1003.13337555


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4363: real time      0.4376
    SETDIJ:  cpu time      1.7788: real time      1.7835
    TRIAL :  cpu time      1.8172: real time      1.8225
    CORREC:  cpu time      3.2353: real time      3.2442
    CHARGE:  cpu time      0.1375: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.4063: real time      7.4272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8017450E-05  (-0.6911983E-05)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1582012 magnetization       0.0362127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.65420035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71434797
  PAW double counting   =     84680.76805362   -92114.89004847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.64559167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13338357 eV

  energy without entropy =    -1003.13338357  energy(sigma->0) =    -1003.13338357


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4362: real time      0.4374
    SETDIJ:  cpu time      1.7984: real time      1.8033
    TRIAL :  cpu time      1.6878: real time      1.6927
    CORREC:  cpu time      3.0469: real time      3.0554
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.1064: real time      7.1264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6467541E-05  (-0.4782799E-05)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1575467 magnetization       0.0362240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.50227917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70383502
  PAW double counting   =     84681.07759593   -92115.21191130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.77468585
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13339003 eV

  energy without entropy =    -1003.13339003  energy(sigma->0) =    -1003.13339003


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4346: real time      0.4358
    SETDIJ:  cpu time      1.7836: real time      1.7884
    TRIAL :  cpu time      1.6796: real time      1.6846
    CORREC:  cpu time      3.0669: real time      3.0754
    CHARGE:  cpu time      0.1359: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.1017: real time      7.1219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4125803E-05  (-0.1199699E-04)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1546641 magnetization       0.0362577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.39824006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69613079
  PAW double counting   =     84681.30246667   -92115.45560409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.85220280
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13339416 eV

  energy without entropy =    -1003.13339416  energy(sigma->0) =    -1003.13339416


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4374: real time      0.4384
    SETDIJ:  cpu time      1.8002: real time      1.8051
    TRIAL :  cpu time      1.7075: real time      1.7124
    CORREC:  cpu time      3.1607: real time      3.1696
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.2446: real time      7.2651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8053190E-05  (-0.5708025E-05)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1547296 magnetization       0.0362609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63973.92414049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66647491
  PAW double counting   =     84681.81114256   -92115.94441215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.31652238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13340221 eV

  energy without entropy =    -1003.13340221  energy(sigma->0) =    -1003.13340221


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4364: real time      0.4377
    SETDIJ:  cpu time      1.8146: real time      1.8194
    TRIAL :  cpu time      1.7663: real time      1.7716
    CORREC:  cpu time      3.3088: real time      3.3178
    CHARGE:  cpu time      0.1362: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.4635: real time      7.4844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5046837E-05  (-0.3908923E-05)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1549231 magnetization       0.0362622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63973.95164648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66943089
  PAW double counting   =     84681.63295575   -92115.74161255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.31659020
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13340726 eV

  energy without entropy =    -1003.13340726  energy(sigma->0) =    -1003.13340726


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




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4326: real time      0.4338
    SETDIJ:  cpu time      1.7774: real time      1.7822
    TRIAL :  cpu time      1.6779: real time      1.6827
    CORREC:  cpu time      2.5905: real time      2.5977
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      6.6172: real time      6.6357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3916066E-05  ( 0.1054467E-05)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1551408 magnetization       0.0362631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63973.99513545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67171243
  PAW double counting   =     84681.61240619   -92115.72945569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.26699399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13341117 eV

  energy without entropy =    -1003.13341117  energy(sigma->0) =    -1003.13341117


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




--------------------------------------- Iteration      6(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4354: real time      0.4367
    SETDIJ:  cpu time      1.8096: real time      1.8144
    TRIAL :  cpu time      1.6836: real time      1.6887
    CORREC:  cpu time      2.5843: real time      2.5913
    CHARGE:  cpu time      0.1554: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      6.6691: real time      6.6881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1744280E-05  ( 0.2764404E-06)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1552328 magnetization       0.0362629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.04702582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67478531
  PAW double counting   =     84681.55010619   -92115.66972106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.21561287
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13341292 eV

  energy without entropy =    -1003.13341292  energy(sigma->0) =    -1003.13341292


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




--------------------------------------- Iteration      6(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4572
    SETDIJ:  cpu time      1.8177: real time      1.8227
    TRIAL :  cpu time      1.7833: real time      1.7886
    CORREC:  cpu time      2.6005: real time      2.6076
    CHARGE:  cpu time      0.1440: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      6.8025: real time      6.8217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1544555E-05  ( 0.1859484E-06)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1553405 magnetization       0.0362628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.07247909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67652865
  PAW double counting   =     84681.49486199   -92115.61054547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.19583588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13341446 eV

  energy without entropy =    -1003.13341446  energy(sigma->0) =    -1003.13341446


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




--------------------------------------- Iteration      6(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4979: real time      0.4992
    SETDIJ:  cpu time      1.8000: real time      1.8049
    TRIAL :  cpu time      1.7428: real time      1.7479
    CORREC:  cpu time      2.6206: real time      2.6277
    CHARGE:  cpu time      0.1679: real time      0.1685
    --------------------------------------------
      LOOP:  cpu time      6.8300: real time      6.8494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1101842E-05  ( 0.1301655E-06)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1554115 magnetization       0.0362622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.10034190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67820954
  PAW double counting   =     84681.45894124   -92115.57485763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.16942215
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13341557 eV

  energy without entropy =    -1003.13341557  energy(sigma->0) =    -1003.13341557


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




--------------------------------------- Iteration      6(  26)  ---------------------------------------


    POTLOK:  cpu time      0.5091: real time      0.5107
    SETDIJ:  cpu time      1.8685: real time      1.8737
    TRIAL :  cpu time      1.7074: real time      1.7123
    CORREC:  cpu time      2.5913: real time      2.5983
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      6.8141: real time      6.8334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8776406E-06  ( 0.2978846E-06)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1554736 magnetization       0.0362618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.12057116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67948432
  PAW double counting   =     84681.42719934   -92115.54189463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.15168965
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13341644 eV

  energy without entropy =    -1003.13341644  energy(sigma->0) =    -1003.13341644


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




--------------------------------------- Iteration      6(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4353: real time      0.4367
    SETDIJ:  cpu time      1.7737: real time      1.7785
    TRIAL :  cpu time      1.6843: real time      1.6892
    CORREC:  cpu time      2.5977: real time      2.6049
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      6.6289: real time      6.6475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4927715E-06  ( 0.2449939E-06)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1555169 magnetization       0.0362610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.13870573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68058839
  PAW double counting   =     84681.40269456   -92115.51697449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.13507501
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13341694 eV

  energy without entropy =    -1003.13341694  energy(sigma->0) =    -1003.13341694


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




--------------------------------------- Iteration      6(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4363: real time      0.4374
    SETDIJ:  cpu time      1.8111: real time      1.8162
    TRIAL :  cpu time      1.8163: real time      1.8216
    CORREC:  cpu time      2.6485: real time      2.6556
    CHARGE:  cpu time      0.1367: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      6.8498: real time      6.8693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4164467E-06  ( 0.1551124E-06)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1555520 magnetization       0.0362596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.15305528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68147918
  PAW double counting   =     84681.38148176   -92115.49488821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.12249014
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13341735 eV

  energy without entropy =    -1003.13341735  energy(sigma->0) =    -1003.13341735


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




--------------------------------------- Iteration      6(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4357: real time      0.4368
    SETDIJ:  cpu time      1.8337: real time      1.8387
    TRIAL :  cpu time      1.7040: real time      1.7091
    CORREC:  cpu time      2.6059: real time      2.6129
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.7177: real time      6.7363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3950845E-06  ( 0.8119179E-07)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1555716 magnetization       0.0362576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.16600435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68226325
  PAW double counting   =     84681.36440927   -92115.47730713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.11083412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13341775 eV

  energy without entropy =    -1003.13341775  energy(sigma->0) =    -1003.13341775


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




--------------------------------------- Iteration      6(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4342: real time      0.4354
    SETDIJ:  cpu time      1.7853: real time      1.7901
    TRIAL :  cpu time      1.8668: real time      1.8730
    CORREC:  cpu time      2.6758: real time      2.6829
    CHARGE:  cpu time      0.1396: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      6.9030: real time      6.9231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4316098E-06  ( 0.8685154E-07)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1555877 magnetization       0.0362557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.17639183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68290897
  PAW double counting   =     84681.34906025   -92115.46095654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.10209437
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13341818 eV

  energy without entropy =    -1003.13341818  energy(sigma->0) =    -1003.13341818


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




--------------------------------------- Iteration      6(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4356: real time      0.4368
    SETDIJ:  cpu time      1.8007: real time      1.8056
    TRIAL :  cpu time      1.6845: real time      1.6894
    CORREC:  cpu time      2.5858: real time      2.5927
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      6.6448: real time      6.6632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3724272E-06  ( 0.4915292E-07)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1555871 magnetization       0.0362534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.18647315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68351054
  PAW double counting   =     84681.33696222   -92115.44834082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.09313267
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13341855 eV

  energy without entropy =    -1003.13341855  energy(sigma->0) =    -1003.13341855


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




--------------------------------------- Iteration      6(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4364: real time      0.4376
    SETDIJ:  cpu time      1.7937: real time      1.7984
    TRIAL :  cpu time      1.6792: real time      1.6842
    CORREC:  cpu time      2.6340: real time      2.6411
    CHARGE:  cpu time      0.1612: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      6.7051: real time      6.7243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4374015E-06  ( 0.5422947E-07)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1555960 magnetization       0.0362515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.19373919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68397858
  PAW double counting   =     84681.32469228   -92115.43462294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.08778306
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13341899 eV

  energy without entropy =    -1003.13341899  energy(sigma->0) =    -1003.13341899


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




--------------------------------------- Iteration      6(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4955: real time      0.4967
    SETDIJ:  cpu time      1.7833: real time      1.7882
    TRIAL :  cpu time      1.7517: real time      1.7569
    CORREC:  cpu time      2.6223: real time      2.6295
    CHARGE:  cpu time      0.1365: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      6.7903: real time      6.8093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3787136E-06  ( 0.2436592E-07)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1555708 magnetization       0.0362485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.20318240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68450899
  PAW double counting   =     84681.31723128   -92115.42719310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.07883947
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13341937 eV

  energy without entropy =    -1003.13341937  energy(sigma->0) =    -1003.13341937


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




--------------------------------------- Iteration      6(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4360: real time      0.4372
    SETDIJ:  cpu time      1.8240: real time      1.8290
    TRIAL :  cpu time      1.7119: real time      1.7168
    CORREC:  cpu time      2.6649: real time      2.6721
    CHARGE:  cpu time      0.1468: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      6.7843: real time      6.8037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5376060E-06  ( 0.3492967E-06)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1555883 magnetization       0.0362477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.20652357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68478538
  PAW double counting   =     84681.30512985   -92115.41230662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.07856027
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13341990 eV

  energy without entropy =    -1003.13341990  energy(sigma->0) =    -1003.13341990


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




--------------------------------------- Iteration      6(  35)  ---------------------------------------


    POTLOK:  cpu time      0.5067: real time      0.5093
    SETDIJ:  cpu time      1.7931: real time      1.7991
    TRIAL :  cpu time      1.7243: real time      1.7293
    CORREC:  cpu time      2.5805: real time      2.5874
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      6.7430: real time      6.7641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2010493E-06  ( 0.2418095E-07)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1555317 magnetization       0.0362458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.21829961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68536776
  PAW double counting   =     84681.30417850   -92115.41313801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.06558408
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342011 eV

  energy without entropy =    -1003.13342011  energy(sigma->0) =    -1003.13342011


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




--------------------------------------- Iteration      6(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4357: real time      0.4370
    SETDIJ:  cpu time      1.7795: real time      1.7844
    TRIAL :  cpu time      1.6780: real time      1.6827
    CORREC:  cpu time      3.0329: real time      3.0413
    CHARGE:  cpu time      0.1364: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.0633: real time      7.0833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5064794E-06  (-0.3867405E-07)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1555460 magnetization       0.0362466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.21586832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68538545
  PAW double counting   =     84681.28925276   -92115.39315944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.07308640
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342061 eV

  energy without entropy =    -1003.13342061  energy(sigma->0) =    -1003.13342061


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




--------------------------------------- Iteration      6(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4364: real time      0.4378
    SETDIJ:  cpu time      1.7799: real time      1.7846
    TRIAL :  cpu time      1.8204: real time      1.8255
    CORREC:  cpu time      2.6076: real time      2.6149
    EDDIAG:  cpu time      0.4619: real time      0.4633
    CHARGE:  cpu time      0.1405: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      7.2477: real time      7.2681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1207809E-08  ( 0.6041368E-07)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1555304 magnetization       0.0362469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.58094822
  Ewald energy   TEWEN  =     -5701.28373449
  -Hartree energ DENC   =    -63974.22204615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68566315
  PAW double counting   =     84681.29145260   -92115.39701357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.06553197
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342061 eV

  energy without entropy =    -1003.13342061  energy(sigma->0) =    -1003.13342061


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


  average scaling for gradient   0.4815


 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 -86.1921       2 -54.8531       3 -51.9031       4 -55.1853       5 -55.1031
       6 -50.7728       7 -50.6558       8 -52.1099       9 -50.3195      10-103.8439
      11-105.2120      12-104.0785      13-105.2227      14-105.4346      15-103.9671
      16-105.3624      17-106.3139      18-105.7201      19-105.4217      20-105.5126
      21-105.3483      22-104.2929      23-105.4932      24 -85.3697      25 -85.4563
      26 -86.3196      27 -85.2816      28 -85.4302      29 -85.6933      30 -85.2540
      31 -84.2822      32 -87.2462      33 -85.5418      34 -84.5020      35 -85.3680
      36 -85.5406      37 -86.3261      38-126.0995      39-122.9756      40-125.6355
      41-126.5674      42-127.8055      43-125.5032      44-125.4463      45-125.0653
      46-122.4093      47-123.4334      48-127.1532      49-125.4174      50-125.6290
      51-125.5545      52-125.3460      53-124.9423      54-125.2444      55-123.0778
      56-123.3562      57-122.6330      58-125.4223      59-126.5177      60-127.2353
      61-125.3831      62-125.5120      63-125.3881      64-124.6204      65-125.3359
      66-125.0768      67-125.3087      68-125.4675      69-122.6143      70-125.5233
      71-127.6271      72-122.5468      73-126.2852      74-123.8401      75-123.1407
      76-125.0402      77-127.6128      78-126.8529      79-126.7043      80-122.8527
      81-127.0228      82-124.3661      83-122.6115      84-125.9927      85-123.6858
      86-125.4181      87-125.8585      88-125.3790      89-125.5484      90-124.3861
      91-125.5208      92-123.7628      93-123.1294      94-126.7727      95-127.1289
      96-125.4688      97-125.4143      98-124.3604      99-124.9149     100-126.1288
     101-125.0452     102-126.9247     103-126.8608     104-127.1135     105-122.3825
     106-123.9005     107-125.6201     108-124.8349     109-123.3024
 
 
 
 E-fermi :   1.4106     XC(G=0):  -6.7451     alpha+bet : -6.1841

 Fermi energy:         1.4106060229

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1382      1.00000
      2    -141.0620      1.00000
      3    -140.8079      1.00000
      4    -138.0425      1.00000
      5    -137.8277      1.00000
      6    -136.7066      1.00000
      7    -136.5810      1.00000
      8    -136.2478      1.00000
      9    -113.5582      1.00000
     10    -107.1366      1.00000
     11    -106.5444      1.00000
     12    -106.3376      1.00000
     13    -106.3174      1.00000
     14    -106.2589      1.00000
     15    -106.2446      1.00000
     16    -106.1837      1.00000
     17    -106.1691      1.00000
     18    -106.0445      1.00000
     19    -106.0331      1.00000
     20    -105.1150      1.00000
     21    -104.9041      1.00000
     22    -104.7910      1.00000
     23    -104.6662      1.00000
     24     -95.3831      1.00000
     25     -95.3532      1.00000
     26     -95.3337      1.00000
     27     -95.3044      1.00000
     28     -95.2887      1.00000
     29     -95.2571      1.00000
     30     -95.0559      1.00000
     31     -95.0203      1.00000
     32     -95.0032      1.00000
     33     -92.3360      1.00000
     34     -92.2261      1.00000
     35     -92.2134      1.00000
     36     -92.1222      1.00000
     37     -92.0095      1.00000
     38     -91.9912      1.00000
     39     -90.9299      1.00000
     40     -90.9228      1.00000
     41     -90.9102      1.00000
     42     -90.8266      1.00000
     43     -90.7959      1.00000
     44     -90.7653      1.00000
     45     -90.4733      1.00000
     46     -90.4644      1.00000
     47     -90.4528      1.00000
     48     -69.5151      1.00000
     49     -69.4585      1.00000
     50     -69.4276      1.00000
     51     -66.9059      1.00000
     52     -66.8603      1.00000
     53     -66.8309      1.00000
     54     -66.2970      1.00000
     55     -66.2835      1.00000
     56     -66.2379      1.00000
     57     -66.1112      1.00000
     58     -66.0728      1.00000
     59     -66.0661      1.00000
     60     -66.0573      1.00000
     61     -66.0179      1.00000
     62     -66.0096      1.00000
     63     -66.0087      1.00000
     64     -66.0035      1.00000
     65     -66.0026      1.00000
     66     -65.9811      1.00000
     67     -65.9576      1.00000
     68     -65.9502      1.00000
     69     -65.9352      1.00000
     70     -65.9280      1.00000
     71     -65.9181      1.00000
     72     -65.9146      1.00000
     73     -65.8657      1.00000
     74     -65.8381      1.00000
     75     -65.8014      1.00000
     76     -65.7995      1.00000
     77     -65.7760      1.00000
     78     -65.7736      1.00000
     79     -65.7479      1.00000
     80     -65.7061      1.00000
     81     -64.8933      1.00000
     82     -64.8542      1.00000
     83     -64.7812      1.00000
     84     -64.6832      1.00000
     85     -64.6410      1.00000
     86     -64.5702      1.00000
     87     -64.5661      1.00000
     88     -64.5166      1.00000
     89     -64.4725      1.00000
     90     -64.4368      1.00000
     91     -64.4011      1.00000
     92     -64.3454      1.00000
     93     -26.5832      1.00000
     94     -25.9302      1.00000
     95     -25.7913      1.00000
     96     -25.3021      1.00000
     97     -25.0865      1.00000
     98     -25.0205      1.00000
     99     -24.9978      1.00000
    100     -24.8558      1.00000
    101     -24.7628      1.00000
    102     -24.7122      1.00000
    103     -24.5447      1.00000
    104     -24.4952      1.00000
    105     -24.3795      1.00000
    106     -24.2134      1.00000
    107     -23.8803      1.00000
    108     -23.8456      1.00000
    109     -23.7888      1.00000
    110     -23.6889      1.00000
    111     -23.4017      1.00000
    112     -23.2121      1.00000
    113     -23.1551      1.00000
    114     -23.1129      1.00000
    115     -23.0528      1.00000
    116     -23.0464      1.00000
    117     -23.0145      1.00000
    118     -22.9902      1.00000
    119     -22.8605      1.00000
    120     -22.7966      1.00000
    121     -22.7388      1.00000
    122     -22.6429      1.00000
    123     -22.5027      1.00000
    124     -22.3964      1.00000
    125     -22.2928      1.00000
    126     -22.2478      1.00000
    127     -22.2225      1.00000
    128     -22.1609      1.00000
    129     -22.1151      1.00000
    130     -22.1109      1.00000
    131     -22.0826      1.00000
    132     -22.0633      1.00000
    133     -22.0256      1.00000
    134     -21.9978      1.00000
    135     -21.9796      1.00000
    136     -21.9712      1.00000
    137     -21.9298      1.00000
    138     -21.8067      1.00000
    139     -21.7743      1.00000
    140     -21.7301      1.00000
    141     -21.5613      1.00000
    142     -21.4726      1.00000
    143     -21.3960      1.00000
    144     -21.2322      1.00000
    145     -21.1636      1.00000
    146     -21.0218      1.00000
    147     -20.8648      1.00000
    148     -20.7754      1.00000
    149     -20.4109      1.00000
    150     -20.3560      1.00000
    151     -20.0034      1.00000
    152     -19.9976      1.00000
    153     -19.9570      1.00000
    154     -19.8481      1.00000
    155     -19.5943      1.00000
    156     -19.3135      1.00000
    157     -19.2941      1.00000
    158     -19.1340      1.00000
    159     -19.0208      1.00000
    160     -18.9287      1.00000
    161     -18.8795      1.00000
    162     -18.8423      1.00000
    163     -18.6372      1.00000
    164     -18.4812      1.00000
    165     -15.0765      1.00000
    166     -14.3877      1.00000
    167     -14.0175      1.00000
    168     -13.8413      1.00000
    169     -13.3210      1.00000
    170     -12.8847      1.00000
    171     -12.8310      1.00000
    172     -12.6185      1.00000
    173     -12.4899      1.00000
    174     -12.3080      1.00000
    175     -12.0840      1.00000
    176     -11.9328      1.00000
    177     -11.6142      1.00000
    178     -11.5070      1.00000
    179     -11.3722      1.00000
    180     -11.3174      1.00000
    181     -11.0398      1.00000
    182     -10.9032      1.00000
    183     -10.8237      1.00000
    184     -10.6747      1.00000
    185     -10.6060      1.00000
    186     -10.5001      1.00000
    187     -10.3372      1.00000
    188     -10.2438      1.00000
    189     -10.1926      1.00000
    190     -10.0925      1.00000
    191      -9.9866      1.00000
    192      -9.8666      1.00000
    193      -9.8349      1.00000
    194      -9.6679      1.00000
    195      -9.5749      1.00000
    196      -9.5009      1.00000
    197      -9.3982      1.00000
    198      -9.3593      1.00000
    199      -9.2996      1.00000
    200      -9.1649      1.00000
    201      -9.0660      1.00000
    202      -8.9990      1.00000
    203      -8.9964      1.00000
    204      -8.9489      1.00000
    205      -8.8730      1.00000
    206      -8.8586      1.00000
    207      -8.8307      1.00000
    208      -8.7844      1.00000
    209      -8.7131      1.00000
    210      -8.6704      1.00000
    211      -8.6525      1.00000
    212      -8.5293      1.00000
    213      -8.4880      1.00000
    214      -8.4541      1.00000
    215      -8.3329      1.00000
    216      -8.2750      1.00000
    217      -8.2531      1.00000
    218      -8.1394      1.00000
    219      -8.0426      1.00000
    220      -8.0198      1.00000
    221      -7.9511      1.00000
    222      -7.8205      1.00000
    223      -7.7686      1.00000
    224      -7.7014      1.00000
    225      -7.6930      1.00000
    226      -7.6457      1.00000
    227      -7.5971      1.00000
    228      -7.5366      1.00000
    229      -7.4819      1.00000
    230      -7.4414      1.00000
    231      -7.4120      1.00000
    232      -7.3890      1.00000
    233      -7.3450      1.00000
    234      -7.2851      1.00000
    235      -7.0922      1.00000
    236      -7.0255      1.00000
    237      -6.9651      1.00000
    238      -6.9178      1.00000
    239      -6.8606      1.00000
    240      -6.7709      1.00000
    241      -6.7235      1.00000
    242      -6.6664      1.00000
    243      -6.6079      1.00000
    244      -6.5859      1.00000
    245      -6.5238      1.00000
    246      -6.5143      1.00000
    247      -6.4501      1.00000
    248      -6.4245      1.00000
    249      -6.3827      1.00000
    250      -6.3501      1.00000
    251      -6.3089      1.00000
    252      -6.2833      1.00000
    253      -6.2533      1.00000
    254      -6.2214      1.00000
    255      -6.2097      1.00000
    256      -6.1666      1.00000
    257      -6.1381      1.00000
    258      -6.1188      1.00000
    259      -6.0672      1.00000
    260      -6.0332      1.00000
    261      -6.0145      1.00000
    262      -5.9934      1.00000
    263      -5.9591      1.00000
    264      -5.9312      1.00000
    265      -5.9130      1.00000
    266      -5.8772      1.00000
    267      -5.8652      1.00000
    268      -5.8252      1.00000
    269      -5.8140      1.00000
    270      -5.8072      1.00000
    271      -5.7808      1.00000
    272      -5.7363      1.00000
    273      -5.6942      1.00000
    274      -5.6444      1.00000
    275      -5.6266      1.00000
    276      -5.6051      1.00000
    277      -5.6025      1.00000
    278      -5.5945      1.00000
    279      -5.5724      1.00000
    280      -5.5352      1.00000
    281      -5.5187      1.00000
    282      -5.4863      1.00000
    283      -5.4496      1.00000
    284      -5.4309      1.00000
    285      -5.4130      1.00000
    286      -5.3802      1.00000
    287      -5.3524      1.00000
    288      -5.3352      1.00000
    289      -5.3141      1.00000
    290      -5.2965      1.00000
    291      -5.2490      1.00000
    292      -5.2321      1.00000
    293      -5.2173      1.00000
    294      -5.1764      1.00000
    295      -5.1319      1.00000
    296      -5.1047      1.00000
    297      -5.0647      1.00000
    298      -5.0410      1.00000
    299      -5.0202      1.00000
    300      -4.9852      1.00000
    301      -4.9188      1.00000
    302      -4.8965      1.00000
    303      -4.8436      1.00000
    304      -4.8168      1.00000
    305      -4.7614      1.00000
    306      -4.7397      1.00000
    307      -4.6983      1.00000
    308      -4.6652      1.00000
    309      -4.6238      1.00000
    310      -4.5886      1.00000
    311      -4.5585      1.00000
    312      -4.5231      1.00000
    313      -4.4707      1.00000
    314      -4.4657      1.00000
    315      -4.3839      1.00000
    316      -4.3670      1.00000
    317      -4.3256      1.00000
    318      -4.3126      1.00000
    319      -4.2621      1.00000
    320      -4.2536      1.00000
    321      -4.2327      1.00000
    322      -4.2235      1.00000
    323      -4.1244      1.00000
    324      -4.0691      1.00000
    325      -4.0628      1.00000
    326      -4.0402      1.00000
    327      -4.0205      1.00000
    328      -3.9532      1.00000
    329      -3.9234      1.00000
    330      -3.9107      1.00000
    331      -3.8980      1.00000
    332      -3.8753      1.00000
    333      -3.8451      1.00000
    334      -3.8070      1.00000
    335      -3.7549      1.00000
    336      -3.7469      1.00000
    337      -3.7226      1.00000
    338      -3.7175      1.00000
    339      -3.7046      1.00000
    340      -3.6637      1.00000
    341      -3.6486      1.00000
    342      -3.5899      1.00000
    343      -3.5490      1.00000
    344      -3.5354      1.00000
    345      -3.4556      1.00000
    346      -3.3694      1.00000
    347      -3.3282      1.00000
    348      -3.3037      1.00000
    349      -3.2735      1.00000
    350      -3.2466      1.00000
    351      -3.2193      1.00000
    352      -3.1746      1.00000
    353      -3.1652      1.00000
    354      -3.0869      1.00000
    355      -3.0613      1.00000
    356      -3.0093      1.00000
    357      -2.9440      1.00000
    358      -2.9287      1.00000
    359      -2.8921      1.00000
    360      -2.8499      1.00000
    361      -2.8265      1.00000
    362      -2.7945      1.00000
    363      -2.7634      1.00000
    364      -2.6989      1.00000
    365      -2.6316      1.00000
    366      -2.5374      1.00000
    367      -2.5069      1.00000
    368      -2.4285      1.00000
    369      -2.3646      1.00000
    370      -2.2947      1.00000
    371      -2.1900      1.00000
    372      -1.9178      1.00000
    373      -1.8230      1.00000
    374      -1.8215      1.00000
    375      -1.7152      1.00000
    376      -1.6623      1.00000
    377      -1.5297      1.00000
    378      -1.4907      1.00000
    379      -1.3620      1.00000
    380      -1.1119      1.00000
    381      -0.1235      1.00000
    382      -0.1072      1.00000
    383      -0.0889      1.00000
    384      -0.0741      1.00000
    385      -0.0345      1.00000
    386       0.8949      1.00000
    387       3.1503      0.00000
    388       4.0702      0.00000
    389       4.1425      0.00000
    390       4.4177      0.00000
    391       4.4524      0.00000
    392       4.5028      0.00000
    393       4.7615      0.00000
    394       4.8200      0.00000
    395       4.9339      0.00000
    396       5.0913      0.00000
    397       5.1309      0.00000
    398       5.2436      0.00000
    399       5.2541      0.00000
    400       5.4056      0.00000
    401       5.4571      0.00000
    402       5.4756      0.00000
    403       5.5740      0.00000
    404       5.6304      0.00000
    405       5.6895      0.00000
    406       5.7238      0.00000
    407       5.7576      0.00000
    408       5.7816      0.00000
    409       5.9226      0.00000
    410       5.9662      0.00000
    411       6.0121      0.00000
    412       6.0278      0.00000
    413       6.0427      0.00000
    414       6.0990      0.00000
    415       6.1475      0.00000
    416       6.1995      0.00000
    417       6.2368      0.00000
    418       6.3020      0.00000
    419       6.3621      0.00000
    420       6.3983      0.00000
    421       6.4290      0.00000
    422       6.5150      0.00000
    423       6.5345      0.00000
    424       6.5393      0.00000
    425       6.6450      0.00000
    426       6.7161      0.00000
    427       6.7532      0.00000
    428       6.7704      0.00000
    429       6.8089      0.00000
    430       6.8682      0.00000
    431       6.9159      0.00000
    432       6.9348      0.00000
    433       6.9546      0.00000
    434       7.0295      0.00000
    435       7.0428      0.00000
    436       7.0674      0.00000
    437       7.0998      0.00000
    438       7.1450      0.00000
    439       7.1838      0.00000
    440       7.2152      0.00000
    441       7.2413      0.00000
    442       7.2834      0.00000
    443       7.3160      0.00000
    444       7.3586      0.00000
    445       7.4007      0.00000
    446       7.4428      0.00000
    447       7.4477      0.00000
    448       7.4681      0.00000
    449       7.4942      0.00000
    450       7.5386      0.00000
    451       7.5788      0.00000
    452       7.5853      0.00000
    453       7.6304      0.00000
    454       7.6405      0.00000
    455       7.6665      0.00000
    456       7.7024      0.00000
    457       7.7429      0.00000
    458       7.7595      0.00000
    459       7.7783      0.00000
    460       7.7928      0.00000
    461       7.8167      0.00000
    462       7.8481      0.00000
    463       7.8832      0.00000
    464       7.9217      0.00000
    465       7.9558      0.00000
    466       7.9838      0.00000
    467       7.9992      0.00000
    468       8.0268      0.00000
    469       8.0831      0.00000
    470       8.1096      0.00000
    471       8.1171      0.00000
    472       8.1328      0.00000
    473       8.1686      0.00000
    474       8.2028      0.00000
    475       8.2170      0.00000
    476       8.2426      0.00000
    477       8.2757      0.00000
    478       8.3293      0.00000
    479       8.3569      0.00000
    480       8.3667      0.00000
    481       8.3919      0.00000
    482       8.4317      0.00000
    483       8.4813      0.00000
    484       8.5172      0.00000
    485       8.5421      0.00000
    486       8.5736      0.00000
    487       8.5917      0.00000
    488       8.6069      0.00000
    489       8.6283      0.00000
    490       8.6702      0.00000
    491       8.7105      0.00000
    492       8.7442      0.00000
    493       8.7827      0.00000
    494       8.8359      0.00000
    495       8.8702      0.00000
    496       8.8995      0.00000
    497       8.9283      0.00000
    498       8.9826      0.00000
    499       8.9929      0.00000
    500       9.0515      0.00000
    501       9.0760      0.00000
    502       9.1092      0.00000
    503       9.1205      0.00000
    504       9.1764      0.00000
    505       9.2508      0.00000
    506       9.2614      0.00000
    507       9.2900      0.00000
    508       9.3164      0.00000
    509       9.3485      0.00000
    510       9.4261      0.00000
    511       9.4495      0.00000
    512       9.4718      0.00000
    513       9.4995      0.00000
    514       9.5200      0.00000
    515       9.5793      0.00000
    516       9.5985      0.00000
    517       9.6573      0.00000
    518       9.6760      0.00000
    519       9.7137      0.00000
    520       9.7351      0.00000
 Fermi energy:         1.4106060229

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1381      1.00000
      2    -141.0614      1.00000
      3    -140.8074      1.00000
      4    -138.0426      1.00000
      5    -137.8280      1.00000
      6    -136.7066      1.00000
      7    -136.5810      1.00000
      8    -136.2479      1.00000
      9    -113.4595      1.00000
     10    -107.1365      1.00000
     11    -106.5444      1.00000
     12    -106.3376      1.00000
     13    -106.3173      1.00000
     14    -106.2589      1.00000
     15    -106.2446      1.00000
     16    -106.1837      1.00000
     17    -106.1691      1.00000
     18    -106.0444      1.00000
     19    -106.0331      1.00000
     20    -105.1150      1.00000
     21    -104.9042      1.00000
     22    -104.7910      1.00000
     23    -104.6662      1.00000
     24     -95.3831      1.00000
     25     -95.3532      1.00000
     26     -95.3336      1.00000
     27     -95.3029      1.00000
     28     -95.2882      1.00000
     29     -95.2566      1.00000
     30     -95.0559      1.00000
     31     -95.0205      1.00000
     32     -95.0033      1.00000
     33     -92.3360      1.00000
     34     -92.2261      1.00000
     35     -92.2134      1.00000
     36     -92.1222      1.00000
     37     -92.0095      1.00000
     38     -91.9910      1.00000
     39     -90.9299      1.00000
     40     -90.9228      1.00000
     41     -90.9102      1.00000
     42     -90.8266      1.00000
     43     -90.7959      1.00000
     44     -90.7652      1.00000
     45     -90.4734      1.00000
     46     -90.4644      1.00000
     47     -90.4527      1.00000
     48     -69.3949      1.00000
     49     -69.3396      1.00000
     50     -69.3363      1.00000
     51     -66.9058      1.00000
     52     -66.8602      1.00000
     53     -66.8309      1.00000
     54     -66.2969      1.00000
     55     -66.2834      1.00000
     56     -66.2378      1.00000
     57     -66.1112      1.00000
     58     -66.0728      1.00000
     59     -66.0661      1.00000
     60     -66.0573      1.00000
     61     -66.0179      1.00000
     62     -66.0096      1.00000
     63     -66.0087      1.00000
     64     -66.0034      1.00000
     65     -66.0026      1.00000
     66     -65.9811      1.00000
     67     -65.9577      1.00000
     68     -65.9502      1.00000
     69     -65.9352      1.00000
     70     -65.9280      1.00000
     71     -65.9181      1.00000
     72     -65.9146      1.00000
     73     -65.8657      1.00000
     74     -65.8381      1.00000
     75     -65.8014      1.00000
     76     -65.7990      1.00000
     77     -65.7760      1.00000
     78     -65.7735      1.00000
     79     -65.7478      1.00000
     80     -65.7061      1.00000
     81     -64.8933      1.00000
     82     -64.8542      1.00000
     83     -64.7812      1.00000
     84     -64.6832      1.00000
     85     -64.6410      1.00000
     86     -64.5703      1.00000
     87     -64.5661      1.00000
     88     -64.5166      1.00000
     89     -64.4725      1.00000
     90     -64.4367      1.00000
     91     -64.4011      1.00000
     92     -64.3453      1.00000
     93     -26.5787      1.00000
     94     -25.9301      1.00000
     95     -25.7907      1.00000
     96     -25.3008      1.00000
     97     -25.0841      1.00000
     98     -25.0141      1.00000
     99     -24.9973      1.00000
    100     -24.8557      1.00000
    101     -24.7543      1.00000
    102     -24.7120      1.00000
    103     -24.5446      1.00000
    104     -24.4909      1.00000
    105     -24.3763      1.00000
    106     -24.2134      1.00000
    107     -23.8786      1.00000
    108     -23.8436      1.00000
    109     -23.7869      1.00000
    110     -23.6676      1.00000
    111     -23.4000      1.00000
    112     -23.2111      1.00000
    113     -23.1550      1.00000
    114     -23.1127      1.00000
    115     -23.0527      1.00000
    116     -23.0454      1.00000
    117     -23.0142      1.00000
    118     -22.9812      1.00000
    119     -22.8479      1.00000
    120     -22.7964      1.00000
    121     -22.7386      1.00000
    122     -22.6429      1.00000
    123     -22.5026      1.00000
    124     -22.3962      1.00000
    125     -22.2920      1.00000
    126     -22.2473      1.00000
    127     -22.2210      1.00000
    128     -22.1588      1.00000
    129     -22.1149      1.00000
    130     -22.1104      1.00000
    131     -22.0822      1.00000
    132     -22.0609      1.00000
    133     -22.0239      1.00000
    134     -21.9973      1.00000
    135     -21.9781      1.00000
    136     -21.9677      1.00000
    137     -21.9295      1.00000
    138     -21.8063      1.00000
    139     -21.7743      1.00000
    140     -21.7301      1.00000
    141     -21.5600      1.00000
    142     -21.4376      1.00000
    143     -21.3817      1.00000
    144     -21.2293      1.00000
    145     -21.1612      1.00000
    146     -21.0158      1.00000
    147     -20.8644      1.00000
    148     -20.7744      1.00000
    149     -20.4109      1.00000
    150     -20.3559      1.00000
    151     -20.0023      1.00000
    152     -19.9973      1.00000
    153     -19.9569      1.00000
    154     -19.8479      1.00000
    155     -19.5942      1.00000
    156     -19.3135      1.00000
    157     -19.2941      1.00000
    158     -19.1340      1.00000
    159     -19.0208      1.00000
    160     -18.9286      1.00000
    161     -18.8795      1.00000
    162     -18.8423      1.00000
    163     -18.6372      1.00000
    164     -18.4811      1.00000
    165     -15.0716      1.00000
    166     -14.3877      1.00000
    167     -14.0164      1.00000
    168     -13.8357      1.00000
    169     -13.3185      1.00000
    170     -12.8824      1.00000
    171     -12.8308      1.00000
    172     -12.6162      1.00000
    173     -12.4837      1.00000
    174     -12.3071      1.00000
    175     -12.0836      1.00000
    176     -11.9298      1.00000
    177     -11.6128      1.00000
    178     -11.5064      1.00000
    179     -11.3701      1.00000
    180     -11.3118      1.00000
    181     -11.0365      1.00000
    182     -10.8949      1.00000
    183     -10.8205      1.00000
    184     -10.6718      1.00000
    185     -10.6032      1.00000
    186     -10.4994      1.00000
    187     -10.3366      1.00000
    188     -10.2433      1.00000
    189     -10.1879      1.00000
    190     -10.0921      1.00000
    191      -9.9856      1.00000
    192      -9.8629      1.00000
    193      -9.8335      1.00000
    194      -9.6666      1.00000
    195      -9.5746      1.00000
    196      -9.5005      1.00000
    197      -9.3972      1.00000
    198      -9.3565      1.00000
    199      -9.2988      1.00000
    200      -9.1635      1.00000
    201      -9.0627      1.00000
    202      -8.9976      1.00000
    203      -8.9957      1.00000
    204      -8.9475      1.00000
    205      -8.8724      1.00000
    206      -8.8570      1.00000
    207      -8.8283      1.00000
    208      -8.7808      1.00000
    209      -8.7113      1.00000
    210      -8.6682      1.00000
    211      -8.6504      1.00000
    212      -8.5287      1.00000
    213      -8.4855      1.00000
    214      -8.4513      1.00000
    215      -8.3322      1.00000
    216      -8.2585      1.00000
    217      -8.2451      1.00000
    218      -8.1365      1.00000
    219      -8.0409      1.00000
    220      -8.0172      1.00000
    221      -7.9487      1.00000
    222      -7.8163      1.00000
    223      -7.7616      1.00000
    224      -7.6995      1.00000
    225      -7.6869      1.00000
    226      -7.6436      1.00000
    227      -7.5944      1.00000
    228      -7.5336      1.00000
    229      -7.4806      1.00000
    230      -7.4407      1.00000
    231      -7.4053      1.00000
    232      -7.3873      1.00000
    233      -7.3382      1.00000
    234      -7.2845      1.00000
    235      -7.0912      1.00000
    236      -7.0233      1.00000
    237      -6.9630      1.00000
    238      -6.9157      1.00000
    239      -6.8587      1.00000
    240      -6.7698      1.00000
    241      -6.7154      1.00000
    242      -6.6644      1.00000
    243      -6.6067      1.00000
    244      -6.5822      1.00000
    245      -6.5216      1.00000
    246      -6.5118      1.00000
    247      -6.4490      1.00000
    248      -6.4217      1.00000
    249      -6.3798      1.00000
    250      -6.3236      1.00000
    251      -6.2896      1.00000
    252      -6.2751      1.00000
    253      -6.2358      1.00000
    254      -6.2179      1.00000
    255      -6.2033      1.00000
    256      -6.1628      1.00000
    257      -6.1323      1.00000
    258      -6.1113      1.00000
    259      -6.0657      1.00000
    260      -6.0274      1.00000
    261      -6.0133      1.00000
    262      -5.9919      1.00000
    263      -5.9557      1.00000
    264      -5.9261      1.00000
    265      -5.9106      1.00000
    266      -5.8737      1.00000
    267      -5.8629      1.00000
    268      -5.8212      1.00000
    269      -5.8134      1.00000
    270      -5.8044      1.00000
    271      -5.7781      1.00000
    272      -5.7353      1.00000
    273      -5.6934      1.00000
    274      -5.6427      1.00000
    275      -5.6257      1.00000
    276      -5.6022      1.00000
    277      -5.6015      1.00000
    278      -5.5920      1.00000
    279      -5.5717      1.00000
    280      -5.5331      1.00000
    281      -5.5151      1.00000
    282      -5.4848      1.00000
    283      -5.4480      1.00000
    284      -5.4302      1.00000
    285      -5.4125      1.00000
    286      -5.3791      1.00000
    287      -5.3512      1.00000
    288      -5.3341      1.00000
    289      -5.3128      1.00000
    290      -5.2939      1.00000
    291      -5.2474      1.00000
    292      -5.2307      1.00000
    293      -5.2163      1.00000
    294      -5.1739      1.00000
    295      -5.1291      1.00000
    296      -5.0987      1.00000
    297      -5.0628      1.00000
    298      -5.0404      1.00000
    299      -5.0181      1.00000
    300      -4.9811      1.00000
    301      -4.9181      1.00000
    302      -4.8947      1.00000
    303      -4.8399      1.00000
    304      -4.8049      1.00000
    305      -4.7587      1.00000
    306      -4.7295      1.00000
    307      -4.6935      1.00000
    308      -4.6636      1.00000
    309      -4.6220      1.00000
    310      -4.5843      1.00000
    311      -4.5580      1.00000
    312      -4.5213      1.00000
    313      -4.4657      1.00000
    314      -4.4647      1.00000
    315      -4.3827      1.00000
    316      -4.3652      1.00000
    317      -4.3237      1.00000
    318      -4.3076      1.00000
    319      -4.2618      1.00000
    320      -4.2522      1.00000
    321      -4.2322      1.00000
    322      -4.2222      1.00000
    323      -4.1241      1.00000
    324      -4.0654      1.00000
    325      -4.0609      1.00000
    326      -4.0351      1.00000
    327      -4.0174      1.00000
    328      -3.9517      1.00000
    329      -3.9215      1.00000
    330      -3.9074      1.00000
    331      -3.8972      1.00000
    332      -3.8746      1.00000
    333      -3.8447      1.00000
    334      -3.8059      1.00000
    335      -3.7543      1.00000
    336      -3.7451      1.00000
    337      -3.7215      1.00000
    338      -3.7148      1.00000
    339      -3.7042      1.00000
    340      -3.6616      1.00000
    341      -3.6481      1.00000
    342      -3.5890      1.00000
    343      -3.5485      1.00000
    344      -3.5340      1.00000
    345      -3.4547      1.00000
    346      -3.3691      1.00000
    347      -3.3281      1.00000
    348      -3.3030      1.00000
    349      -3.2729      1.00000
    350      -3.2373      1.00000
    351      -3.2176      1.00000
    352      -3.1715      1.00000
    353      -3.1627      1.00000
    354      -3.0805      1.00000
    355      -3.0565      1.00000
    356      -3.0044      1.00000
    357      -2.9423      1.00000
    358      -2.9278      1.00000
    359      -2.8917      1.00000
    360      -2.8496      1.00000
    361      -2.8256      1.00000
    362      -2.7936      1.00000
    363      -2.7602      1.00000
    364      -2.6960      1.00000
    365      -2.6300      1.00000
    366      -2.5371      1.00000
    367      -2.5065      1.00000
    368      -2.4281      1.00000
    369      -2.3645      1.00000
    370      -2.2940      1.00000
    371      -2.1899      1.00000
    372      -1.9178      1.00000
    373      -1.8230      1.00000
    374      -1.8215      1.00000
    375      -1.7144      1.00000
    376      -1.6622      1.00000
    377      -1.5296      1.00000
    378      -1.4906      1.00000
    379      -1.3619      1.00000
    380      -1.1115      1.00000
    381       0.0594      1.00000
    382       0.0664      1.00000
    383       0.0816      1.00000
    384       0.0950      1.00000
    385       0.3483      1.00000
    386       2.3687      0.00000
    387       3.2381      0.00000
    388       4.1378      0.00000
    389       4.2174      0.00000
    390       4.4417      0.00000
    391       4.5298      0.00000
    392       4.6469      0.00000
    393       4.8262      0.00000
    394       4.8525      0.00000
    395       5.0192      0.00000
    396       5.1728      0.00000
    397       5.2228      0.00000
    398       5.2755      0.00000
    399       5.3300      0.00000
    400       5.4374      0.00000
    401       5.4894      0.00000
    402       5.5010      0.00000
    403       5.6192      0.00000
    404       5.6527      0.00000
    405       5.7150      0.00000
    406       5.7853      0.00000
    407       5.7946      0.00000
    408       5.8166      0.00000
    409       5.9775      0.00000
    410       5.9915      0.00000
    411       6.0183      0.00000
    412       6.0460      0.00000
    413       6.0846      0.00000
    414       6.1478      0.00000
    415       6.1620      0.00000
    416       6.2208      0.00000
    417       6.2792      0.00000
    418       6.3129      0.00000
    419       6.3886      0.00000
    420       6.4243      0.00000
    421       6.4417      0.00000
    422       6.5355      0.00000
    423       6.5448      0.00000
    424       6.5914      0.00000
    425       6.6543      0.00000
    426       6.7221      0.00000
    427       6.7713      0.00000
    428       6.7948      0.00000
    429       6.8188      0.00000
    430       6.8941      0.00000
    431       6.9283      0.00000
    432       6.9441      0.00000
    433       6.9971      0.00000
    434       7.0450      0.00000
    435       7.0527      0.00000
    436       7.0796      0.00000
    437       7.1192      0.00000
    438       7.1751      0.00000
    439       7.1973      0.00000
    440       7.2320      0.00000
    441       7.2570      0.00000
    442       7.2926      0.00000
    443       7.3273      0.00000
    444       7.3638      0.00000
    445       7.4163      0.00000
    446       7.4528      0.00000
    447       7.4604      0.00000
    448       7.4818      0.00000
    449       7.5095      0.00000
    450       7.5425      0.00000
    451       7.5885      0.00000
    452       7.5920      0.00000
    453       7.6369      0.00000
    454       7.6502      0.00000
    455       7.6882      0.00000
    456       7.7142      0.00000
    457       7.7502      0.00000
    458       7.7740      0.00000
    459       7.7960      0.00000
    460       7.8040      0.00000
    461       7.8319      0.00000
    462       7.8545      0.00000
    463       7.8968      0.00000
    464       7.9353      0.00000
    465       7.9718      0.00000
    466       7.9997      0.00000
    467       8.0107      0.00000
    468       8.0355      0.00000
    469       8.0928      0.00000
    470       8.1153      0.00000
    471       8.1282      0.00000
    472       8.1421      0.00000
    473       8.1772      0.00000
    474       8.2116      0.00000
    475       8.2210      0.00000
    476       8.2617      0.00000
    477       8.2826      0.00000
    478       8.3379      0.00000
    479       8.3664      0.00000
    480       8.3761      0.00000
    481       8.4146      0.00000
    482       8.4388      0.00000
    483       8.4936      0.00000
    484       8.5277      0.00000
    485       8.5578      0.00000
    486       8.5786      0.00000
    487       8.6011      0.00000
    488       8.6138      0.00000
    489       8.6358      0.00000
    490       8.6846      0.00000
    491       8.7157      0.00000
    492       8.7541      0.00000
    493       8.7978      0.00000
    494       8.8558      0.00000
    495       8.8847      0.00000
    496       8.9082      0.00000
    497       8.9476      0.00000
    498       8.9888      0.00000
    499       8.9982      0.00000
    500       9.0538      0.00000
    501       9.0869      0.00000
    502       9.1169      0.00000
    503       9.1339      0.00000
    504       9.1996      0.00000
    505       9.2578      0.00000
    506       9.2677      0.00000
    507       9.3044      0.00000
    508       9.3249      0.00000
    509       9.3605      0.00000
    510       9.4430      0.00000
    511       9.4538      0.00000
    512       9.4876      0.00000
    513       9.5072      0.00000
    514       9.5269      0.00000
    515       9.5849      0.00000
    516       9.6114      0.00000
    517       9.6646      0.00000
    518       9.6890      0.00000
    519       9.7261      0.00000
    520       9.7734      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
-79.965  15.974 -16.257  -0.003   0.007  -0.010  -0.002   0.007
 15.974   3.731  -6.565  -0.001  -0.010   0.002  -0.002  -0.011
-16.257  -6.565  15.479   0.001   0.013  -0.003  -0.003   0.004
 -0.003  -0.001   0.001 -72.970   0.003  -0.013 -63.625   0.004
  0.007  -0.010   0.013   0.003 -72.939  -0.004   0.004 -63.595
 -0.010   0.002  -0.003  -0.013  -0.004 -72.982  -0.011  -0.003
 -0.002  -0.002  -0.003 -63.625   0.004  -0.011 -55.531   0.004
  0.007  -0.011   0.004   0.004 -63.595  -0.003   0.004 -55.503
 -0.008   0.001  -0.004  -0.011  -0.003 -63.636  -0.009  -0.002
  0.011   0.006  -0.029   8.753  -0.008  -0.009   5.163  -0.010
  0.046   0.020  -0.063  -0.008   8.748  -0.006  -0.010   5.140
 -0.002   0.002  -0.013  -0.009  -0.006   8.747  -0.008  -0.004
 -0.014   0.004  -0.007  -0.006  -0.002   0.001  -0.005  -0.002
  0.005   0.004  -0.000   0.017   0.002  -0.002   0.014   0.001
  0.029   0.004   0.046  -0.001   0.019   0.004  -0.001   0.011
 -0.004   0.002  -0.012  -0.002  -0.005   0.015  -0.002  -0.004
 -0.007   0.001  -0.002  -0.002  -0.001  -0.005  -0.002  -0.001
  0.014  -0.003   0.002   0.004   0.000  -0.003   0.003   0.000
  0.007  -0.001  -0.021  -0.014  -0.007   0.000  -0.016  -0.007
  0.013   0.011  -0.105  -0.001  -0.045   0.000   0.000  -0.038
  0.002  -0.004   0.012   0.000   0.007  -0.014   0.000   0.005
  0.006  -0.001   0.002   0.002   0.000   0.003   0.004   0.000
 -0.013   0.001  -0.002  -0.001   0.001   0.008   0.000   0.002
 -0.016  -0.010   0.007   0.019   0.012   0.001   0.018   0.013
 -0.038  -0.045   0.022   0.000   0.067  -0.004   0.000   0.067
 -0.002   0.005  -0.000   0.001  -0.008   0.020   0.002  -0.007
 -0.005   0.001  -0.002  -0.004   0.001   0.000  -0.004   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.000   0.002   0.000   0.001   0.003   0.001   0.001
 -0.002  -0.000   0.008   0.011   0.004   0.001   0.006   0.003
 -0.011  -0.001   0.033  -0.002   0.003   0.002  -0.002  -0.000
  0.002   0.000  -0.007   0.001   0.004   0.010   0.001   0.003
 -0.000  -0.000   0.001  -0.003  -0.001  -0.001  -0.002  -0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000  -0.000
  0.002   0.001  -0.001   0.002   0.000   0.005   0.002   0.000
  0.003   0.002   0.000   0.002  -0.003  -0.006   0.002  -0.003
  0.002   0.003   0.003  -0.029  -0.002  -0.006  -0.030  -0.004
  0.010   0.014   0.004   0.007   0.026  -0.011   0.007   0.015
 -0.003  -0.003   0.001  -0.006  -0.017  -0.030  -0.005  -0.014
  0.001   0.001  -0.001   0.006   0.003   0.004   0.006   0.002
 -0.000   0.000  -0.000  -0.006   0.001   0.003  -0.005   0.001
 pseudopotential strength for first ion, spin component:           2
-79.932  15.943 -16.261  -0.003  -0.017  -0.005  -0.003  -0.017
 15.943   3.753  -6.498  -0.002   0.003  -0.001  -0.002   0.004
-16.261  -6.498  15.869  -0.006  -0.047   0.002  -0.004  -0.027
 -0.003  -0.002  -0.006 -72.887   0.002  -0.000 -63.564   0.003
 -0.017   0.003  -0.047   0.002 -72.895   0.001   0.003 -63.549
 -0.005  -0.001   0.002  -0.000   0.001 -72.886  -0.001  -0.001
 -0.003  -0.002  -0.004 -63.564   0.003  -0.001 -55.482   0.004
 -0.017   0.004  -0.027   0.003 -63.549  -0.001   0.004 -55.455
 -0.004  -0.002   0.000  -0.001  -0.001 -63.564  -0.001  -0.003
  0.004   0.004  -0.000   8.824  -0.016   0.005   5.241  -0.018
 -0.025  -0.002   0.056  -0.016   8.619   0.020  -0.018   5.012
  0.006   0.004  -0.012   0.005   0.020   8.828   0.006   0.022
  0.000  -0.003   0.005  -0.004  -0.001   0.003  -0.004  -0.001
  0.003   0.008  -0.008   0.017  -0.001  -0.001   0.018  -0.001
  0.004   0.063  -0.071  -0.005  -0.009   0.005  -0.005  -0.006
 -0.000  -0.010   0.013  -0.001   0.001   0.016  -0.001   0.001
  0.000  -0.001   0.001  -0.005  -0.001  -0.003  -0.005  -0.001
 -0.003   0.001   0.002  -0.000  -0.001  -0.004  -0.001  -0.000
  0.012  -0.004  -0.024  -0.005  -0.002  -0.001  -0.002  -0.002
  0.095  -0.031  -0.148   0.004   0.010  -0.001   0.003   0.008
 -0.016   0.005   0.022  -0.001  -0.002  -0.005  -0.000  -0.002
 -0.001   0.000   0.000   0.004  -0.000   0.000   0.004  -0.000
  0.007   0.003  -0.000   0.005   0.003   0.001   0.006   0.003
 -0.025  -0.013   0.007  -0.034  -0.003   0.003  -0.035  -0.002
 -0.184  -0.084   0.041  -0.001  -0.055  -0.002  -0.001  -0.052
  0.030   0.013  -0.006   0.003   0.007  -0.032   0.003   0.007
  0.002   0.001  -0.000   0.001   0.001   0.005   0.001   0.001
 -0.001  -0.000   0.002  -0.000   0.000  -0.001  -0.000   0.000
 -0.002  -0.000   0.005  -0.004  -0.004   0.004  -0.003  -0.003
 -0.001  -0.001   0.000   0.026   0.011  -0.001   0.019   0.007
 -0.005  -0.003  -0.002  -0.000   0.068  -0.001  -0.000   0.049
  0.001   0.001   0.000  -0.001  -0.015   0.026  -0.001  -0.011
 -0.001  -0.000   0.002  -0.004  -0.001  -0.004  -0.003  -0.000
  0.000   0.000  -0.000   0.002   0.000  -0.001   0.001   0.000
  0.002   0.001   0.001   0.001  -0.000   0.002   0.001  -0.000
  0.003   0.003   0.001   0.003   0.010  -0.005   0.005   0.010
  0.002  -0.000   0.002  -0.021  -0.022   0.005  -0.034  -0.024
  0.010  -0.003   0.009  -0.003  -0.133   0.011  -0.002  -0.144
 -0.002   0.000  -0.002   0.005   0.033  -0.021   0.004   0.034
  0.001   0.001  -0.000   0.005   0.001   0.001   0.006   0.001
 -0.000  -0.000   0.000  -0.002  -0.001   0.001  -0.003  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000
  0.005   1.101  -0.001  -0.088  -0.131  -0.046   0.095   0.140   0.049  -0.003  -0.006  -0.001   0.009  -0.059  -0.319   0.042
  0.005  -0.001   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.088   0.000   2.040   0.121   0.008  -0.060  -0.129  -0.009   0.003   0.003   0.000  -0.024   0.022  -0.005  -0.022
 -0.001  -0.131   0.003   0.121   2.894  -0.047  -0.129  -0.971   0.050   0.003   0.026  -0.001  -0.008  -0.044  -0.136   0.002
  0.000  -0.046  -0.000   0.008  -0.047   2.034  -0.009   0.051  -0.053   0.000  -0.001   0.003  -0.035  -0.023   0.030   0.006
 -0.000   0.095  -0.000  -0.060  -0.129  -0.009   0.087   0.138   0.010  -0.002  -0.004  -0.000   0.026  -0.025   0.006   0.024
  0.001   0.140  -0.003  -0.129  -0.971   0.051   0.138   1.058  -0.054  -0.004  -0.027   0.001   0.009   0.047   0.149  -0.002
 -0.000   0.049   0.000  -0.009   0.050  -0.053   0.010  -0.054   0.079  -0.000   0.001  -0.002   0.038   0.025  -0.032  -0.007
  0.000  -0.003   0.000   0.003   0.003   0.000  -0.002  -0.004  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.001
  0.001  -0.006   0.000   0.003   0.026  -0.001  -0.004  -0.027   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.004   0.000
  0.000  -0.001  -0.000   0.000  -0.001   0.003  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.001  -0.001   0.001   0.001
  0.000   0.009   0.000  -0.024  -0.008  -0.035   0.026   0.009   0.038  -0.001  -0.000  -0.001   2.000  -0.002   0.005  -0.002
 -0.000  -0.059   0.000   0.022  -0.044  -0.023  -0.025   0.047   0.025   0.002  -0.001  -0.001  -0.002   1.997  -0.016   0.001
 -0.001  -0.319   0.000  -0.005  -0.136   0.030   0.006   0.149  -0.032  -0.000  -0.004   0.001   0.005  -0.016   1.895   0.016
  0.000   0.042   0.000  -0.022   0.002   0.006   0.024  -0.002  -0.007  -0.001   0.000   0.001  -0.002   0.001   0.016   1.999
 -0.000   0.004  -0.000   0.009  -0.001  -0.024  -0.010   0.001   0.026  -0.000  -0.000  -0.001  -0.003   0.002   0.003  -0.000
 -0.000   0.002  -0.000  -0.002  -0.002   0.000   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.009   0.001  -0.001  -0.000
 -0.000   0.007   0.000   0.006   0.009   0.001  -0.007  -0.010  -0.001   0.000   0.000   0.000   0.001  -0.011   0.001  -0.001
 -0.001   0.027   0.000   0.008   0.074  -0.004  -0.008  -0.081   0.005   0.000   0.002  -0.000  -0.001   0.001  -0.007  -0.000
  0.000  -0.002  -0.000   0.000  -0.012   0.007   0.000   0.013  -0.009   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.012
 -0.000   0.000  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   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   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000   0.001   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   0.004   0.000   0.001   0.011  -0.001  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.002   0.000   0.002  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.001   0.001
  0.000   0.002   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.007   0.001  -0.000   0.002
  0.000  -0.001  -0.000  -0.010  -0.011  -0.000   0.005   0.009   0.000  -0.000  -0.000  -0.000  -0.001  -0.005   0.000   0.001
  0.002  -0.006  -0.000  -0.003  -0.046   0.002   0.004   0.038  -0.002  -0.000  -0.001   0.000  -0.001  -0.001  -0.006  -0.001
 -0.000   0.001   0.000   0.000   0.008  -0.010   0.000  -0.007   0.005  -0.000   0.000  -0.000   0.000   0.001   0.002  -0.004
  0.000   0.000   0.000   0.001   0.001   0.001  -0.000  -0.001  -0.001   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   0.000   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   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
  0.000  -0.001  -0.000   0.000  -0.005  -0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.000   0.000   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   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000
  0.000   0.637  -0.001  -0.105  -0.483   0.002   0.114   0.527  -0.003  -0.003  -0.015   0.000  -0.019   0.019   0.255  -0.055
 -0.000  -0.001   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   0.000
  0.000  -0.105   0.000   0.023   0.072   0.004  -0.022  -0.079  -0.003   0.001   0.002   0.000   0.004  -0.071  -0.016   0.003
 -0.001  -0.483   0.001   0.072   0.331   0.002  -0.079  -0.370  -0.001   0.002   0.010   0.000   0.007  -0.021  -0.192   0.026
  0.000   0.002  -0.000   0.004   0.002   0.010  -0.003  -0.001  -0.008   0.000   0.000   0.001  -0.017  -0.003  -0.004  -0.070
 -0.000   0.114  -0.000  -0.022  -0.079  -0.003   0.021   0.086   0.003  -0.001  -0.002  -0.000  -0.005   0.077   0.017  -0.003
  0.001   0.527  -0.001  -0.079  -0.370  -0.001   0.086   0.413  -0.001  -0.002  -0.012   0.000  -0.008   0.023   0.209  -0.028
 -0.000  -0.003   0.000  -0.003  -0.001  -0.008   0.003  -0.001   0.005  -0.000   0.000  -0.000   0.018   0.004   0.004   0.076
 -0.000  -0.003   0.000   0.001   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.003  -0.000   0.000
 -0.001  -0.015   0.000   0.002   0.010   0.000  -0.002  -0.012   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.007   0.001
  0.000   0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.003
 -0.000  -0.019   0.000   0.004   0.007  -0.017  -0.005  -0.008   0.018   0.000   0.000  -0.001  -0.004  -0.001  -0.007  -0.000
  0.000   0.019  -0.000  -0.071  -0.021  -0.003   0.077   0.023   0.004  -0.003  -0.001  -0.000  -0.001  -0.006   0.008  -0.004
  0.001   0.255  -0.002  -0.016  -0.192  -0.004   0.017   0.209   0.004  -0.000  -0.007  -0.000  -0.007   0.008   0.083  -0.019
 -0.000  -0.055   0.000   0.003   0.026  -0.070  -0.003  -0.028   0.076   0.000   0.001  -0.003  -0.000  -0.004  -0.019  -0.003
 -0.000  -0.005   0.000   0.013   0.002   0.001  -0.014  -0.003  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.002   0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.001
  0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.010  -0.001   0.000
  0.001  -0.017   0.000   0.002   0.012  -0.000  -0.002  -0.012  -0.000   0.000   0.000   0.000   0.001  -0.001  -0.001   0.003
 -0.000   0.005  -0.000  -0.001  -0.003   0.001   0.001   0.004  -0.001  -0.000  -0.000   0.000   0.001   0.000   0.003   0.010
 -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   0.001   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
 -0.001  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -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   0.000  -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   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.000   0.001
  0.000   0.003  -0.000   0.004  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.008   0.002  -0.000
  0.001   0.007  -0.000  -0.001  -0.001   0.001   0.001   0.007  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.013  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.005   0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001   0.008
 -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -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   0.000
  0.000   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   0.000  -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  -0.000  -0.000   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
 -0.000  -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  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0066: real time      0.0066
    FORNL :  cpu time      0.2547: real time      0.2555
    STRESS:  cpu time      2.6036: real time      2.6107
    FORCOR:  cpu time      0.4034: real time      0.4045
    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  1006.58095  1006.58095  1006.58095
  Ewald     797.26882 -2355.63157 -4143.26579   638.01252   959.64540  -346.12431
  Hartree 23770.27424 20926.17372 19277.77961   477.28062   969.70704  -366.16833
  E(xc)   -4579.17689 -4579.12458 -4578.18046    -0.53229     0.40937    -0.26202
  Local  -39971.18592-33972.77272-30520.68062 -1111.76404 -1935.33533   711.48333
  n-local   445.94073   430.82705   417.88843     9.29071    -5.79843     1.62489
  augment  3756.00605  3755.80085  3753.77463    -1.14327     0.85180    -0.37202
  Kinetic 14774.43785 14788.21457 14786.08672   -11.15338    10.45733    -0.15091
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.14583     0.06827    -0.01654    -0.00914    -0.06282     0.03063
  in kB       0.10274     0.04810    -0.01166    -0.00644    -0.04426     0.02158
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2274.07
      direct lattice vectors                 reciprocal lattice vectors
    13.707719676  0.197238312  0.050399278     0.072357589  0.041246186  0.000141425
    -6.682216230 11.722956132 -0.128510811    -0.001220630  0.084616187  0.000843245
     0.051880251 -0.139145504 14.037780549    -0.000270957  0.000626546  0.071243544

  length of vectors
    13.709231261 13.494303585 14.038566016     0.083287985  0.084629192  0.071246814


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.766E+03 0.463E+03 -.108E+04   -.766E+03 -.461E+03 0.109E+04   -.750E+00 -.282E+01 -.775E+01
   -.497E+02 0.233E+03 0.161E+03   0.429E+02 -.232E+03 -.158E+03   0.686E+01 -.111E+01 -.218E+01
   0.223E+02 -.275E+03 -.920E+02   -.237E+02 0.287E+03 0.940E+02   0.147E+01 -.114E+02 -.199E+01
   -.186E+03 -.185E+03 0.126E+03   0.186E+03 0.189E+03 -.126E+03   -.699E+00 -.404E+01 -.779E+00
   0.118E+03 0.855E+02 -.314E+03   -.113E+03 -.866E+02 0.311E+03   -.476E+01 0.106E+01 0.247E+01
   -.606E+02 -.309E+03 -.220E+03   0.584E+02 0.309E+03 0.221E+03   0.219E+01 0.169E+00 -.151E+01
   -.269E+03 -.120E+03 0.212E+03   0.271E+03 0.122E+03 -.213E+03   -.178E+01 -.139E+01 0.137E+01
   -.292E+02 0.351E+03 0.293E+03   0.191E+02 -.343E+03 -.284E+03   0.101E+02 -.785E+01 -.857E+01
   0.187E+02 0.343E+03 0.254E+03   -.174E+02 -.342E+03 -.253E+03   -.123E+01 -.156E+01 -.136E+01
   -.164E+03 -.177E+03 0.228E+03   0.163E+03 0.170E+03 -.230E+03   0.844E+00 0.720E+01 0.276E+01
   0.665E+02 0.298E+03 0.193E+03   -.541E+02 -.299E+03 -.194E+03   -.125E+02 0.156E+01 0.147E+01
   -.200E+03 0.271E+02 -.175E+03   0.208E+03 -.347E+02 0.173E+03   -.788E+01 0.764E+01 0.233E+01
   0.440E+02 -.401E+03 0.116E+03   -.504E+02 0.401E+03 -.117E+03   0.638E+01 0.789E+00 0.464E+00
   0.244E+03 -.880E+02 0.324E+03   -.245E+03 0.897E+02 -.316E+03   0.891E+00 -.172E+01 -.826E+01
   -.213E+03 -.143E+03 0.185E+03   0.212E+03 0.143E+03 -.192E+03   0.870E+00 -.342E+00 0.669E+01
   -.150E+03 0.271E+03 0.323E+03   0.155E+03 -.276E+03 -.324E+03   -.493E+01 0.446E+01 0.119E+01
   -.238E+03 0.885E+02 -.163E+03   0.237E+03 -.901E+02 0.170E+03   0.709E+00 0.167E+01 -.660E+01
   -.274E+03 0.111E+03 -.283E+03   0.273E+03 -.115E+03 0.275E+03   0.470E+00 0.388E+01 0.748E+01
   0.248E+03 -.662E+02 0.205E+03   -.248E+03 0.705E+02 -.193E+03   -.675E+00 -.436E+01 -.117E+02
   0.334E+03 -.144E+03 0.136E+03   -.323E+03 0.142E+03 -.144E+03   -.108E+02 0.244E+01 0.860E+01
   -.365E+02 -.304E+03 -.204E+03   0.259E+02 0.305E+03 0.206E+03   0.106E+02 -.129E+01 -.190E+01
   0.155E+03 0.185E+03 -.159E+03   -.157E+03 -.177E+03 0.163E+03   0.257E+01 -.791E+01 -.481E+01
   0.666E+02 -.275E+03 -.366E+03   -.656E+02 0.272E+03 0.354E+03   -.980E+00 0.271E+01 0.124E+02
   0.118E+03 0.612E+02 -.845E+02   -.119E+03 -.596E+02 0.902E+02   0.190E+01 -.167E+01 -.598E+01
   0.358E+02 0.630E+02 -.146E+03   -.329E+02 -.675E+02 0.144E+03   -.298E+01 0.467E+01 0.279E+01
   -.506E+02 -.130E+03 -.111E+03   0.553E+02 0.131E+03 0.107E+03   -.481E+01 -.707E+00 0.369E+01
   0.840E+02 -.113E+03 0.898E+02   -.878E+02 0.115E+03 -.858E+02   0.400E+01 -.291E+01 -.419E+01
   0.313E+02 -.153E+03 0.143E+03   -.318E+02 0.153E+03 -.149E+03   0.593E+00 -.231E+00 0.610E+01
   -.736E+02 0.691E+02 -.953E+02   0.740E+02 -.681E+02 0.102E+03   -.458E+00 -.998E+00 -.672E+01
   -.657E+02 0.123E+03 -.136E+03   0.617E+02 -.122E+03 0.130E+03   0.420E+01 -.135E+01 0.561E+01
   -.110E+03 0.148E+03 -.207E-02   0.110E+03 -.150E+03 -.221E+01   -.404E+00 0.246E+01 0.232E+01
   0.347E+02 0.941E+02 0.390E+02   -.342E+02 -.948E+02 -.343E+02   -.498E+00 0.665E+00 -.498E+01
   -.104E+03 -.567E+02 0.737E+02   0.101E+03 0.612E+02 -.717E+02   0.308E+01 -.464E+01 -.208E+01
   -.120E+03 -.588E+02 0.117E+03   0.121E+03 0.560E+02 -.117E+03   -.773E+00 0.293E+01 -.216E-01
   0.157E+03 0.175E+02 -.789E+02   -.151E+03 -.229E+02 0.774E+02   -.594E+01 0.559E+01 0.159E+01
   0.610E+02 -.715E+02 0.113E+03   -.591E+02 0.712E+02 -.120E+03   -.195E+01 0.358E+00 0.637E+01
   0.100E+03 0.109E+03 -.363E+02   -.985E+02 -.104E+03 0.381E+02   -.163E+01 -.479E+01 -.188E+01
   -.980E+02 0.233E+03 -.959E+02   0.137E+03 -.232E+03 0.977E+02   -.390E+02 -.169E+01 -.182E+01
   -.233E+03 0.217E+03 -.980E+02   0.252E+03 -.234E+03 0.944E+02   -.186E+02 0.164E+02 0.356E+01
   0.720E+02 -.118E+03 -.276E+03   -.530E+02 0.129E+03 0.298E+03   -.190E+02 -.118E+02 -.222E+02
   -.659E+02 -.246E+03 0.324E+03   0.812E+02 0.252E+03 -.350E+03   -.154E+02 -.575E+01 0.256E+02
   0.199E+03 0.161E+02 0.259E+03   -.206E+03 0.131E+01 -.282E+03   0.749E+01 -.175E+02 0.228E+02
   0.112E+02 -.123E+03 -.346E+03   0.116E+02 0.135E+03 0.368E+03   -.229E+02 -.118E+02 -.228E+02
   -.721E+02 -.104E+03 0.282E+03   0.941E+02 0.845E+02 -.297E+03   -.221E+02 0.191E+02 0.147E+02
   0.101E+03 -.131E+03 -.149E+03   -.714E+02 0.150E+03 0.152E+03   -.295E+02 -.181E+02 -.391E+01
   0.253E+03 -.215E+03 0.195E+03   -.273E+03 0.232E+03 -.196E+03   0.202E+02 -.170E+02 0.114E+01
   0.179E+03 -.186E+03 0.125E+03   -.193E+03 0.208E+03 -.123E+03   0.142E+02 -.213E+02 -.181E+01
   -.207E+03 -.774E+02 -.356E+03   0.211E+03 0.637E+02 0.381E+03   -.352E+01 0.137E+02 -.257E+02
   -.147E+03 -.153E+03 0.362E+03   0.167E+03 0.137E+03 -.383E+03   -.195E+02 0.163E+02 0.206E+02
   0.643E+02 0.101E+03 -.298E+03   -.834E+02 -.831E+02 0.319E+03   0.192E+02 -.180E+02 -.215E+02
   -.591E+02 0.117E+03 0.248E+03   0.340E+02 -.129E+03 -.266E+03   0.251E+02 0.117E+02 0.181E+02
   0.119E+03 0.142E+03 -.414E+03   -.139E+03 -.131E+03 0.443E+03   0.198E+02 -.113E+02 -.293E+02
   -.786E+02 0.349E+02 0.180E+03   0.576E+02 -.386E+02 -.184E+03   0.211E+02 0.371E+01 0.464E+01
   0.793E+02 0.148E+03 0.269E+02   -.946E+02 -.135E+03 -.132E+02   0.154E+02 -.126E+02 -.138E+02
   0.104E+03 0.149E+03 0.440E+03   -.109E+03 -.156E+03 -.465E+03   0.413E+01 0.767E+01 0.246E+02
   -.107E+03 -.844E+02 -.214E+03   0.104E+03 0.829E+02 0.235E+03   0.302E+01 0.160E+01 -.219E+02
   -.833E+02 -.162E+03 -.139E+03   0.801E+02 0.165E+03 0.151E+03   0.321E+01 -.240E+01 -.121E+02
   0.342E+03 0.903E+02 0.170E+03   -.365E+03 -.119E+03 -.175E+03   0.232E+02 0.291E+02 0.439E+01
   -.473E+02 0.466E+03 -.925E+01   0.641E+02 -.494E+03 0.161E+02   -.170E+02 0.280E+02 -.691E+01
   -.341E+03 -.271E+03 0.166E+02   0.351E+03 0.298E+03 -.974E+01   -.999E+01 -.270E+02 -.689E+01
   0.285E+03 0.553E+02 0.330E+02   -.312E+03 -.787E+02 -.307E+02   0.266E+02 0.234E+02 -.231E+01
   -.161E+03 0.316E+03 0.812E+02   0.196E+03 -.330E+03 -.786E+02   -.349E+02 0.143E+02 -.262E+01
   0.389E+03 -.137E+03 -.986E+02   -.414E+03 0.126E+03 0.124E+03   0.247E+02 0.103E+02 -.258E+02
   -.184E+03 0.456E+03 0.119E+02   0.208E+03 -.475E+03 0.518E+01   -.240E+02 0.189E+02 -.172E+02
   0.913E+02 -.379E+03 0.291E+02   -.115E+03 0.393E+03 -.507E+02   0.239E+02 -.138E+02 0.216E+02
   -.392E+03 0.707E+02 0.257E+02   0.419E+03 -.593E+02 -.393E+02   -.273E+02 -.115E+02 0.137E+02
   0.186E+03 -.468E+03 0.162E+02   -.221E+03 0.481E+03 -.170E+02   0.356E+02 -.132E+02 0.731E+00
   0.675E+02 -.358E+03 0.730E+02   -.931E+02 0.376E+03 -.904E+02   0.257E+02 -.177E+02 0.175E+02
   -.348E+03 -.271E+03 -.242E+03   0.363E+03 0.290E+03 0.259E+03   -.154E+02 -.184E+02 -.169E+02
   -.369E+03 0.300E+02 -.752E+02   0.397E+03 -.106E+02 0.664E+02   -.283E+02 -.195E+02 0.883E+01
   0.303E+03 0.199E+03 -.117E+03   -.310E+03 -.229E+03 0.106E+03   0.715E+01 0.295E+02 0.110E+02
   0.962E+02 0.203E+03 0.157E+03   -.970E+02 -.207E+03 -.167E+03   0.817E+00 0.470E+01 0.106E+02
   0.520E+02 0.214E+03 0.150E+03   -.735E+02 -.207E+03 -.145E+03   0.215E+02 -.727E+01 -.498E+01
   -.394E+02 -.288E+03 -.165E+03   0.485E+02 0.296E+03 0.173E+03   -.910E+01 -.820E+01 -.878E+01
   -.840E+02 -.336E+03 -.370E+03   0.860E+02 0.351E+03 0.389E+03   -.204E+01 -.154E+02 -.189E+02
   0.197E+03 0.173E+03 -.306E+03   -.225E+03 -.156E+03 0.328E+03   0.282E+02 -.167E+02 -.220E+02
   -.115E+03 0.144E+03 0.303E+03   0.103E+03 -.152E+03 -.332E+03   0.125E+02 0.830E+01 0.287E+02
   -.508E+02 -.230E+03 0.370E+03   0.577E+02 0.230E+03 -.400E+03   -.685E+01 0.875E+00 0.309E+02
   -.174E+02 0.205E+03 -.466E+03   0.986E+01 -.205E+03 0.497E+03   0.763E+01 0.406E-01 -.309E+02
   0.757E+02 0.410E+03 0.295E+03   -.770E+02 -.430E+03 -.306E+03   0.136E+01 0.196E+02 0.112E+02
   0.194E+03 0.113E+03 -.259E+03   -.208E+03 -.123E+03 0.291E+03   0.148E+02 0.960E+01 -.312E+02
   -.117E+03 -.125E+03 0.383E+03   0.132E+03 0.104E+03 -.409E+03   -.152E+02 0.214E+02 0.256E+02
   -.341E+03 -.819E+02 0.449E+03   0.360E+03 0.823E+02 -.473E+03   -.184E+02 -.412E+00 0.241E+02
   0.238E+02 -.174E+03 -.401E+03   0.974E+00 0.180E+03 0.429E+03   -.248E+02 -.633E+01 -.281E+02
   0.549E+02 0.317E+03 0.464E+03   -.617E+02 -.332E+03 -.488E+03   0.686E+01 0.147E+02 0.238E+02
   0.145E+03 -.299E+02 0.281E+03   -.135E+03 0.525E+02 -.297E+03   -.101E+02 -.227E+02 0.167E+02
   -.132E+03 -.387E+01 -.321E+03   0.122E+03 -.159E+02 0.341E+03   0.984E+01 0.198E+02 -.206E+02
   0.204E+03 -.959E+02 0.345E+03   -.201E+03 0.122E+03 -.366E+03   -.268E+01 -.258E+02 0.210E+02
   0.702E+02 0.439E+02 0.329E+03   -.512E+02 -.244E+02 -.342E+03   -.191E+02 -.195E+02 0.128E+02
   -.895E+02 0.535E+02 -.248E+03   0.726E+02 -.732E+02 0.266E+03   0.170E+02 0.197E+02 -.184E+02
   -.212E+03 0.933E+02 -.313E+03   0.211E+03 -.120E+03 0.328E+03   0.708E+00 0.269E+02 -.144E+02
   0.345E+03 -.371E+03 0.163E+03   -.366E+03 0.388E+03 -.172E+03   0.207E+02 -.172E+02 0.820E+01
   0.184E+03 -.434E+03 0.483E+02   -.192E+03 0.456E+03 -.512E+02   0.805E+01 -.218E+02 0.292E+01
   0.643E+02 0.191E+03 -.199E+03   -.597E+02 -.194E+03 0.194E+03   -.455E+01 0.280E+01 0.497E+01
   -.215E+03 0.710E+00 -.210E+03   0.221E+03 -.113E+01 0.206E+03   -.597E+01 0.434E+00 0.406E+01
   -.113E+02 0.151E+03 -.987E+02   0.900E+01 -.146E+03 0.727E+02   0.235E+01 -.461E+01 0.260E+02
   0.309E+03 0.239E+03 -.660E+02   -.330E+03 -.254E+03 0.441E+02   0.218E+02 0.150E+02 0.220E+02
   -.304E+03 -.368E+02 0.238E+02   0.318E+03 0.481E+02 -.504E+02   -.142E+02 -.113E+02 0.267E+02
   -.309E+03 -.437E+02 -.550E+02   0.325E+03 0.571E+02 0.265E+02   -.162E+02 -.134E+02 0.286E+02
   0.128E+03 -.253E+03 -.620E+02   -.136E+03 0.262E+03 0.346E+02   0.772E+01 -.885E+01 0.274E+02
   0.326E+03 0.383E+02 0.233E+02   -.343E+03 -.502E+02 0.473E+01   0.171E+02 0.119E+02 -.281E+02
   -.118E+03 0.239E+03 0.413E+00   0.123E+03 -.250E+03 0.272E+02   -.562E+01 0.115E+02 -.277E+02
   0.119E+03 -.150E+03 0.179E+03   -.121E+03 0.155E+03 -.176E+03   0.185E+01 -.548E+01 -.367E+01
   0.306E+03 0.399E+02 0.364E+02   -.336E+03 -.496E+02 -.416E+02   0.303E+02 0.972E+01 0.519E+01
   -.311E+03 0.382E+03 -.630E+02   0.326E+03 -.401E+03 0.703E+02   -.158E+02 0.188E+02 -.727E+01
   -.174E+03 0.472E+03 -.662E+02   0.181E+03 -.496E+03 0.721E+02   -.646E+01 0.237E+02 -.599E+01
   -.188E+03 -.193E+03 0.657E+02   0.200E+03 0.194E+03 -.405E+02   -.121E+02 -.142E+01 -.253E+02
   -.268E+03 -.278E+03 0.164E+03   0.288E+03 0.290E+03 -.144E+03   -.206E+02 -.129E+02 -.201E+02
   0.447E+02 -.183E+02 -.115E+03   -.540E+02 0.751E+01 0.118E+03   0.934E+01 0.108E+02 -.323E+01
 -----------------------------------------------------------------------------------------------
   0.547E+01 0.896E+01 0.701E+01   0.391E-12 -.240E-13 0.102E-11   -.454E+01 -.861E+01 -.747E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.99442      1.50403      4.34242        -0.012525     -0.009730     -0.003310
     -1.38500      5.18230      7.61868         0.014353     -0.000464     -0.016455
     12.13299      2.88495      1.45031         0.012347     -0.005824      0.009406
      3.11272      7.80682      7.75647        -0.015938     -0.003693      0.003410
      3.95522      3.93828      6.14548        -0.020902     -0.000669      0.009263
     -1.29432     10.42009     10.77054         0.005385     -0.001455     -0.004440
      8.45686      6.69203      3.08537        -0.000826     -0.012139     -0.005637
      8.35849      1.47361      3.09639         0.008702      0.000623     -0.014321
      8.58826      9.01240     12.66799        -0.002608      0.002721     -0.005971
     -3.80281     11.45469     12.55350        -0.001615      0.006966     -0.003797
      5.52893      8.81143     12.50518        -0.002938      0.002849     -0.014787
      8.50562      9.23646      1.65590         0.003791      0.001991      0.012143
      1.62714      2.83648      1.54248         0.001067      0.003977     -0.001773
     -1.40121      2.60519     12.46554         0.007025     -0.009028     -0.000029
      9.84774      4.15717      3.21703        -0.002596      0.001082      0.024055
      5.40564      1.36972      2.95951         0.012762     -0.044258     -0.022375
      1.63951      5.07622     10.87020         0.008316      0.007519     -0.002732
      8.56286      1.25500      6.13271         0.010412     -0.010872      0.008560
     -1.38192     10.55081      7.70940         0.011047     -0.008804     -0.000720
      5.47348      6.77368      3.08800        -0.005420     -0.004269     -0.007019
      1.73359     10.56626     10.87327        -0.002144     -0.020574      0.015876
     -2.72605      7.81858     10.68540        -0.000438     -0.004985     -0.000352
      8.47885      6.49176      6.27568         0.030438      0.000062      0.002769
     -1.44068      5.05989     10.78280        -0.011732      0.010117      0.009531
      5.49191      1.40131      6.20076        -0.015881     -0.003354     -0.016127
      5.45897      6.56809      6.34531         0.007066     -0.010502      0.036533
     -2.91003      7.76300      7.53692         0.017793      0.022973     -0.019770
      3.88082      4.12902      2.98458         0.003000     -0.028128     -0.006221
      3.14925      7.79433     10.93289        -0.011220     -0.014183     -0.002730
     10.08006      4.01440      6.35708        -0.000197      0.001590      0.004621
      2.96572      0.09177      1.79550         0.007746      0.007569      0.004085
      1.62837      5.15147      7.62611         0.007406      0.000187     -0.034480
      1.75273     10.43813      7.66345         0.005003     -0.008894      0.013308
      1.84587      2.58104     12.50513        -0.004226     -0.002663     -0.003184
      5.27577      9.28514      1.51332        -0.012751      0.004916     -0.001077
      4.21372     11.67548     12.24722         0.023053     -0.001503      0.007728
     10.75079      0.26935      1.35382         0.031891      0.014322      0.001117
     11.99095      1.13301      1.39559         0.007354      0.001316     -0.002376
     -1.31288      8.79170     10.58824        -0.002344     -0.007754     -0.003948
     -0.02031      5.29316     11.28013         0.009311     -0.000798      0.006115
     -1.87317      6.61786      7.07084        -0.014737      0.010640     -0.015425
      2.12353      6.57860      7.25861        -0.002184     -0.003173     -0.005201
      6.91408      1.62807      6.69988        -0.003235      0.002920      0.002545
      5.03881     10.44285     12.00980        -0.003935      0.007158     -0.004188
      6.71380      9.67930      1.63105         0.024318      0.003667      0.007912
     -5.18667     10.44185     12.57637        -0.000964      0.003135      0.000183
      8.51661      3.04605      3.22344        -0.009656      0.007679     -0.007453
      4.84745      5.18204      6.74856        -0.000007     -0.012076      0.008997
      4.73212      2.96746      2.51855        -0.010564      0.025642     -0.015466
      2.35175      8.98699     11.38067        -0.003036     -0.003237      0.016688
      0.31228     10.21461      7.27520        -0.028061     -0.001879     -0.006103
      9.15515      5.03111      7.03224         0.004675     -0.004703      0.011698
      0.32195      2.52679     12.38944        -0.001816     -0.002775     -0.003379
      2.14398      1.33159      2.31732         0.010489     -0.015782      0.008161
      6.98625      6.54960      2.38955        -0.011654      0.003797     -0.001596
     11.20826      3.29293      2.64199         0.014055      0.000326     -0.001744
     -2.40487     10.89124     11.79894        -0.009264     -0.000120      0.007729
     -1.93099      3.68039     11.17100         0.001954     -0.019828     -0.006550
     -2.22402      3.92756      7.05983        -0.012168     -0.007677     -0.002905
      4.57214      7.60511      7.10717         0.007608     -0.000130      0.008518
      4.86592      0.13627      6.73030         0.003847      0.002576     -0.018685
      4.56298      7.78926     11.43848        -0.011902     -0.006648     -0.000732
      4.77754      8.31384      2.56671         0.002085     -0.014507      0.019736
      4.29345      0.10334      2.55633         0.008584      0.010822     -0.001313
     -4.15331      7.60012      6.68258        -0.009140     -0.001537     -0.004283
      2.36048      3.72676     11.61245         0.000015     -0.011758     -0.003651
      2.43682      4.03344      2.55055         0.001646     -0.000800     -0.004632
      2.92498     11.71230     11.46709        -0.014152      0.000637     -0.004448
      8.88723      8.23240      2.98228         0.000244      0.006837      0.008611
      2.40109     11.61464      6.98037        -0.007400      0.004385      0.007966
      2.46396      4.14106      6.82570         0.008666      0.004373     -0.007960
     -4.09623      8.28000     11.51428        -0.002582     -0.000873     -0.001016
      9.54891      0.82017      2.04980        -0.020382      0.030572      0.027978
     -0.04213      2.94889      1.65827         0.008041      0.013806      0.014811
      0.15934     10.88848     11.30900        -0.005938     -0.002766      0.016074
     -2.35936      6.15096     11.21123        -0.002389      0.002306      0.001989
      0.19025      5.02042      7.10295        -0.017001      0.003415     -0.006899
      2.52421      9.15386      7.13332        -0.000203      0.013434     -0.002800
      4.62030      2.61177      6.75869        -0.005412     -0.007734     -0.002410
      7.12580      8.41400     12.31177        -0.007481     -0.003124      0.002547
      4.38456     10.60663      1.86084         0.006562      0.017576      0.007284
      2.45934      1.30665     11.99890         0.001160     -0.007232     -0.014951
      9.52949      5.66176      2.48902        -0.007316      0.027950     -0.011723
      6.82909      6.68738      6.94144        -0.010322     -0.001320      0.013932
      6.98285      1.05315      2.40789         0.006442      0.008660     -0.002870
     -2.23258      9.07949      7.23635        -0.018352     -0.027820      0.002065
      2.46052      6.51045     11.31157         0.008012      0.005650      0.004205
      4.41590      5.47745      2.58764         0.021949      0.026658     -0.006745
     11.69493      1.19782     12.15523        -0.009533      0.001792     -0.005916
     -4.51442     10.59754      2.02696         0.007059      0.000288      0.007921
      9.60084      2.59611      6.59569         0.003329      0.024542      0.009851
     11.68863      3.21502     14.04459         0.008188      0.017200     -0.016221
     -1.54898     11.06877      9.29779         0.009219      0.007212     -0.005062
     -1.32174      5.07707      9.20858         0.009923      0.012932     -0.014985
      3.22355      7.79073      9.34510        -0.009642      0.003606      0.024779
      5.42253      1.50694      4.70556         0.000855      0.004197      0.007056
      4.83797      8.86471      0.12192         0.000972      0.008781      0.013743
      3.22137      0.29693      0.32470        -0.003505     -0.002336      0.002548
     10.36283      4.36364      4.93250        -0.012608     -0.005448      0.001689
      5.29284      6.80230      4.87720        -0.003806      0.004094     -0.049096
     -3.20873      7.49594      8.98194         0.003697     -0.012281      0.015332
      1.74343      4.90785      9.09454        -0.007742     -0.000422      0.022015
      3.89128      4.12917      4.57391         0.007810     -0.014913      0.001918
      3.69183     11.60008     13.78136         0.010427     -0.001754      0.002468
     -4.75228      8.48565      0.06676         0.001771     -0.004016      0.022519
      8.62105      0.75236      4.50853        -0.002621      0.017528     -0.029801
      2.00479     10.48509      9.14507        -0.016818     -0.008513     -0.028795
      2.24970      2.89912     13.94789         0.002762     -0.006134     -0.009907
      8.20118      6.28170      4.64364        -0.007801     -0.009713      0.018554
 -----------------------------------------------------------------------------------
    total drift:                                0.927274      0.342686     -0.464690


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.13342061 eV

  energy  without entropy=    -1003.13342061  energy(sigma->0) =    -1003.13342061
 
 d Force = 0.7648014E-03[ 0.248E-03, 0.128E-02]  d Energy = 0.5806809E-03 0.184E-03
 d Force = 0.2622476E+01[ 0.262E+01, 0.262E+01]  d Ewald  = 0.3256464E+01-0.634E+00


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


    POTLOK:  cpu time      2.2466: real time      2.2528


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


 stress matrix after NEB project (eV)
      0.14583     -0.00844      0.03063
     -0.00914      0.06827     -0.06497
      0.03020     -0.06282     -0.01654
  FORCES: max atom, RMS     0.051208    0.020207
  FORCE total and by dimension    0.210967    0.049096
  Stress total and by dimension    0.190721    0.145832
 Conjugate gradient step on ions:
 trial-energy change:   -0.000581  1 .order   -0.000791   -0.001331   -0.000252
  (g-gl).g = 0.198E-02      g.g   = 0.290E-02  gl.gl    = 0.263E-02
 g(Force)  = 0.283E-02   g(Stress)= 0.707E-04 ortho     = 0.366E-03
 gamma     =   0.75406
 trial     =   0.41852
 opt step  =   0.51627  (harmonic =   0.51627) maximal distance =0.00131366
 next E    = -1003.133661   (d E  =  -0.00082)


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


    WAVPRE:  cpu time      0.0166: real time      0.0169
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      44223.62 KBytes
  max/ min on nodes  :       1691.80        958.42

    ORTHCH:  cpu time      0.1831: real time      0.1835
    POTLOK:  cpu time      2.3386: real time      2.3452
    EDDIAG:  cpu time      0.4859: real time      0.4872
     LOOP+:  cpu time    249.1297: real time    249.9192


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.4327: real time      2.4395
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4397: real time      2.4466

 eigenvalue-minimisations  :  2970
 total energy-change (2. order) : 0.7734275E-04  (-0.3450536E-02)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1555304 magnetization       0.0362469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.60727303
  Ewald energy   TEWEN  =     -5702.04422888
  -Hartree energ DENC   =    -63974.10148304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71966083
  PAW double counting   =     84681.28745075   -92115.39240089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.48645668
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13334327 eV

  energy without entropy =    -1003.13334327  energy(sigma->0) =    -1003.13334327


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




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


    TRIAL :  cpu time      2.7619: real time      2.7694
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7628: real time      2.7708

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) :-0.1376808E-03  (-0.1376810E-03)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1555304 magnetization       0.0362469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.60727303
  Ewald energy   TEWEN  =     -5702.04422888
  -Hartree energ DENC   =    -63974.10148304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71966083
  PAW double counting   =     84681.28745075   -92115.39240089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.48659437
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13348095 eV

  energy without entropy =    -1003.13348095  energy(sigma->0) =    -1003.13348095


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




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


    TRIAL :  cpu time      3.0774: real time      3.0859
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0786: real time      3.0872

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) :-0.9405849E-05  (-0.9404893E-05)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1555304 magnetization       0.0362469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.60727303
  Ewald energy   TEWEN  =     -5702.04422888
  -Hartree energ DENC   =    -63974.10148304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71966083
  PAW double counting   =     84681.28745075   -92115.39240089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.48660377
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13349036 eV

  energy without entropy =    -1003.13349036  energy(sigma->0) =    -1003.13349036


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




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


    TRIAL :  cpu time      2.8992: real time      2.9073
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9004: real time      2.9088

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.1012944E-05  (-0.1014351E-05)
 number of electron     770.9999724 magnetization       0.9999999
 augmentation part      164.1555304 magnetization       0.0362469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.60727303
  Ewald energy   TEWEN  =     -5702.04422888
  -Hartree energ DENC   =    -63974.10148304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71966083
  PAW double counting   =     84681.28745075   -92115.39240089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.48660478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13349137 eV

  energy without entropy =    -1003.13349137  energy(sigma->0) =    -1003.13349137


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




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


    TRIAL :  cpu time      2.2602: real time      2.2666
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1702: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time      2.4316: real time      2.4389

 eigenvalue-minimisations  :  2330
 total energy-change (2. order) :-0.1305452E-06  (-0.1308545E-06)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1535873 magnetization       0.0362815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.60727303
  Ewald energy   TEWEN  =     -5702.04422888
  -Hartree energ DENC   =    -63974.10148304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71966083
  PAW double counting   =     84681.28745075   -92115.39240089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.48660491
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13349150 eV

  energy without entropy =    -1003.13349150  energy(sigma->0) =    -1003.13349150


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




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


    POTLOK:  cpu time      0.4551: real time      0.4562
    SETDIJ:  cpu time      1.8013: real time      1.8062
    TRIAL :  cpu time      1.6860: real time      1.6911
    CORREC:  cpu time      3.1018: real time      3.1106
    CHARGE:  cpu time      0.1572: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      7.2023: real time      7.2229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4982775E-04  (-0.1733635E-05)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1539332 magnetization       0.0362879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.60727303
  Ewald energy   TEWEN  =     -5702.04422888
  -Hartree energ DENC   =    -63973.16219584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67098081
  PAW double counting   =     84683.21812439   -92117.27702527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.42321151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13344167 eV

  energy without entropy =    -1003.13344167  energy(sigma->0) =    -1003.13344167


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




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


    POTLOK:  cpu time      0.4370: real time      0.4383
    SETDIJ:  cpu time      1.7737: real time      1.7784
    TRIAL :  cpu time      1.7891: real time      1.7943
    CORREC:  cpu time      2.7158: real time      2.7231
    CHARGE:  cpu time      0.1371: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      6.8538: real time      6.8731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8627976E-06  ( 0.3294344E-05)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1543802 magnetization       0.0362958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.60727303
  Ewald energy   TEWEN  =     -5702.04422888
  -Hartree energ DENC   =    -63973.23791754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67433769
  PAW double counting   =     84683.25424654   -92117.34263632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.32135866
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13344253 eV

  energy without entropy =    -1003.13344253  energy(sigma->0) =    -1003.13344253


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4366: real time      0.4376
    SETDIJ:  cpu time      1.8067: real time      1.8117
    TRIAL :  cpu time      1.6847: real time      1.6898
    CORREC:  cpu time      3.0414: real time      3.0498
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.1068: real time      7.1269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5734953E-05  (-0.1653554E-05)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1540836 magnetization       0.0362865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.60727303
  Ewald energy   TEWEN  =     -5702.04422888
  -Hartree energ DENC   =    -63973.37885374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68233638
  PAW double counting   =     84683.10835532   -92117.21251306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.17265892
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13344827 eV

  energy without entropy =    -1003.13344827  energy(sigma->0) =    -1003.13344827


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4346: real time      0.4357
    SETDIJ:  cpu time      1.7669: real time      1.7719
    TRIAL :  cpu time      1.6779: real time      1.6830
    CORREC:  cpu time      2.5776: real time      2.5847
    CHARGE:  cpu time      0.1366: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      6.5945: real time      6.6134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3189489E-05  ( 0.1476030E-04)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1544485 magnetization       0.0362761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.60727303
  Ewald energy   TEWEN  =     -5702.04422888
  -Hartree energ DENC   =    -63973.32867531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68088575
  PAW double counting   =     84682.98786689   -92117.05514599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.25826855
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13345146 eV

  energy without entropy =    -1003.13345146  energy(sigma->0) =    -1003.13345146


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4466: real time      0.4478
    SETDIJ:  cpu time      1.7838: real time      1.7887
    TRIAL :  cpu time      1.7295: real time      1.7344
    CORREC:  cpu time      3.0927: real time      3.1013
    CHARGE:  cpu time      0.1436: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.1971: real time      7.2176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3607100E-05  (-0.8424041E-06)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1546864 magnetization       0.0362787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.60727303
  Ewald energy   TEWEN  =     -5702.04422888
  -Hartree energ DENC   =    -63973.42556189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68660070
  PAW double counting   =     84682.84328390   -92116.91422230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.16344122
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13345507 eV

  energy without entropy =    -1003.13345507  energy(sigma->0) =    -1003.13345507


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4938: real time      0.4949
    SETDIJ:  cpu time      1.8050: real time      1.8099
    TRIAL :  cpu time      1.7094: real time      1.7145
    CORREC:  cpu time      3.0938: real time      3.1025
    CHARGE:  cpu time      0.1637: real time      0.1641
    --------------------------------------------
      LOOP:  cpu time      7.2664: real time      7.2871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1887238E-06  (-0.4164314E-06)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1547190 magnetization       0.0362818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.60727303
  Ewald energy   TEWEN  =     -5702.04422888
  -Hartree energ DENC   =    -63973.48332941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68935138
  PAW double counting   =     84682.83766613   -92116.92437699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.09265211
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13345526 eV

  energy without entropy =    -1003.13345526  energy(sigma->0) =    -1003.13345526


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5077: real time      0.5091
    SETDIJ:  cpu time      1.8002: real time      1.8050
    TRIAL :  cpu time      1.6807: real time      1.6857
    CORREC:  cpu time      3.0372: real time      3.0457
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.1638: real time      7.1842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1505978E-06  (-0.3524693E-06)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1545932 magnetization       0.0362801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.60727303
  Ewald energy   TEWEN  =     -5702.04422888
  -Hartree energ DENC   =    -63973.50857423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69077426
  PAW double counting   =     84682.79895791   -92116.88431857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.07018053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13345541 eV

  energy without entropy =    -1003.13345541  energy(sigma->0) =    -1003.13345541


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4397: real time      0.4410
    SETDIJ:  cpu time      1.7854: real time      1.7903
    TRIAL :  cpu time      1.6778: real time      1.6826
    CORREC:  cpu time      3.0353: real time      3.0437
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.0758: real time      7.0962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3402674E-06  (-0.2482397E-06)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1545916 magnetization       0.0362793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.60727303
  Ewald energy   TEWEN  =     -5702.04422888
  -Hartree energ DENC   =    -63973.49954689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69065487
  PAW double counting   =     84682.75329983   -92116.82575896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.09199035
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13345575 eV

  energy without entropy =    -1003.13345575  energy(sigma->0) =    -1003.13345575


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4361: real time      0.4375
    SETDIJ:  cpu time      1.7941: real time      1.7988
    TRIAL :  cpu time      1.7693: real time      1.7743
    CORREC:  cpu time      3.0870: real time      3.0958
    CHARGE:  cpu time      0.1446: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.2321: real time      7.2528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1446606E-06  (-0.1025876E-06)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1546257 magnetization       0.0362793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.60727303
  Ewald energy   TEWEN  =     -5702.04422888
  -Hartree energ DENC   =    -63973.51469972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69147366
  PAW double counting   =     84682.73352914   -92116.80513941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.07850502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13345560 eV

  energy without entropy =    -1003.13345560  energy(sigma->0) =    -1003.13345560


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4457: real time      0.4469
    SETDIJ:  cpu time      1.7754: real time      1.7802
    TRIAL :  cpu time      1.6957: real time      1.7006
    CORREC:  cpu time      3.0814: real time      3.0900
    CHARGE:  cpu time      0.1622: real time      0.1628
    --------------------------------------------
      LOOP:  cpu time      7.1613: real time      7.1818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1077715E-06  (-0.7281247E-07)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1546360 magnetization       0.0362790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.60727303
  Ewald energy   TEWEN  =     -5702.04422888
  -Hartree energ DENC   =    -63973.52476631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69191190
  PAW double counting   =     84682.73631452   -92116.81114028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.06566108
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13345549 eV

  energy without entropy =    -1003.13345549  energy(sigma->0) =    -1003.13345549


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4842: real time      0.4854
    SETDIJ:  cpu time      1.8256: real time      1.8306
    TRIAL :  cpu time      1.7685: real time      1.7738
    CORREC:  cpu time      3.0621: real time      3.0706
    EDDIAG:  cpu time      0.4498: real time      0.4512
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.7279: real time      7.7499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7284689E-07  (-0.8864495E-07)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1546343 magnetization       0.0362783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.60727303
  Ewald energy   TEWEN  =     -5702.04422888
  -Hartree energ DENC   =    -63973.53120229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69222025
  PAW double counting   =     84682.73336965   -92116.80918237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.05854641
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13345542 eV

  energy without entropy =    -1003.13345542  energy(sigma->0) =    -1003.13345542


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


  average scaling for gradient   0.6891


 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 -86.1919       2 -54.8538       3 -51.9020       4 -55.1848       5 -55.1028
       6 -50.7726       7 -50.6568       8 -52.1099       9 -50.3191      10-103.8436
      11-105.2122      12-104.0799      13-105.2212      14-105.4341      15-103.9668
      16-105.3613      17-106.3137      18-105.7191      19-105.4217      20-105.5144
      21-105.3487      22-104.2936      23-105.4946      24 -85.3691      25 -85.4573
      26 -86.3192      27 -85.2816      28 -85.4302      29 -85.6929      30 -85.2546
      31 -84.2817      32 -87.2418      33 -85.5408      34 -84.5013      35 -85.3673
      36 -85.5404      37 -86.3243      38-126.0974      39-122.9761      40-125.6353
      41-126.5675      42-127.8028      43-125.5042      44-125.4464      45-125.0661
      46-122.4087      47-123.4347      48-127.1530      49-125.4157      50-125.6298
      51-125.5548      52-125.3472      53-124.9419      54-125.2433      55-123.0788
      56-123.3555      57-122.6333      58-125.4219      59-126.5188      60-127.2351
      61-125.3831      62-125.5127      63-125.3887      64-124.6210      65-125.3375
      66-125.0762      67-125.3083      68-125.4692      69-122.6161      70-125.5230
      71-127.6243      72-122.5468      73-126.2855      74-123.8399      75-123.1406
      76-125.0403      77-127.6113      78-126.8529      79-126.7061      80-122.8528
      81-127.0211      82-124.3665      83-122.6112      84-125.9924      85-123.6863
      86-125.4169      87-125.8577      88-125.3804      89-125.5473      90-124.3857
      91-125.5209      92-123.7626      93-123.1297      94-126.7722      95-127.1288
      96-125.4690      97-125.4139      98-124.3604      99-124.9157     100-126.1307
     101-125.0465     102-126.9233     103-126.8618     104-127.1125     105-122.3833
     106-123.8996     107-125.6191     108-124.8344     109-123.3040
 
 
 
 E-fermi :   1.4110     XC(G=0):  -6.7452     alpha+bet : -6.1842

 Fermi energy:         1.4110052811

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1377      1.00000
      2    -141.0616      1.00000
      3    -140.8087      1.00000
      4    -138.0425      1.00000
      5    -137.8266      1.00000
      6    -136.7064      1.00000
      7    -136.5820      1.00000
      8    -136.2474      1.00000
      9    -113.5581      1.00000
     10    -107.1364      1.00000
     11    -106.5435      1.00000
     12    -106.3393      1.00000
     13    -106.3188      1.00000
     14    -106.2584      1.00000
     15    -106.2446      1.00000
     16    -106.1826      1.00000
     17    -106.1695      1.00000
     18    -106.0430      1.00000
     19    -106.0333      1.00000
     20    -105.1156      1.00000
     21    -104.9055      1.00000
     22    -104.7907      1.00000
     23    -104.6659      1.00000
     24     -95.3826      1.00000
     25     -95.3528      1.00000
     26     -95.3332      1.00000
     27     -95.3041      1.00000
     28     -95.2884      1.00000
     29     -95.2567      1.00000
     30     -95.0567      1.00000
     31     -95.0210      1.00000
     32     -95.0040      1.00000
     33     -92.3361      1.00000
     34     -92.2261      1.00000
     35     -92.2134      1.00000
     36     -92.1210      1.00000
     37     -92.0084      1.00000
     38     -91.9901      1.00000
     39     -90.9296      1.00000
     40     -90.9226      1.00000
     41     -90.9099      1.00000
     42     -90.8276      1.00000
     43     -90.7969      1.00000
     44     -90.7662      1.00000
     45     -90.4729      1.00000
     46     -90.4640      1.00000
     47     -90.4524      1.00000
     48     -69.5149      1.00000
     49     -69.4583      1.00000
     50     -69.4274      1.00000
     51     -66.9057      1.00000
     52     -66.8601      1.00000
     53     -66.8307      1.00000
     54     -66.2961      1.00000
     55     -66.2825      1.00000
     56     -66.2369      1.00000
     57     -66.1129      1.00000
     58     -66.0742      1.00000
     59     -66.0679      1.00000
     60     -66.0587      1.00000
     61     -66.0196      1.00000
     62     -66.0091      1.00000
     63     -66.0087      1.00000
     64     -66.0049      1.00000
     65     -66.0021      1.00000
     66     -65.9811      1.00000
     67     -65.9565      1.00000
     68     -65.9496      1.00000
     69     -65.9356      1.00000
     70     -65.9280      1.00000
     71     -65.9185      1.00000
     72     -65.9135      1.00000
     73     -65.8646      1.00000
     74     -65.8385      1.00000
     75     -65.8016      1.00000
     76     -65.7979      1.00000
     77     -65.7762      1.00000
     78     -65.7720      1.00000
     79     -65.7464      1.00000
     80     -65.7063      1.00000
     81     -64.8940      1.00000
     82     -64.8549      1.00000
     83     -64.7819      1.00000
     84     -64.6846      1.00000
     85     -64.6424      1.00000
     86     -64.5716      1.00000
     87     -64.5658      1.00000
     88     -64.5162      1.00000
     89     -64.4722      1.00000
     90     -64.4364      1.00000
     91     -64.4008      1.00000
     92     -64.3450      1.00000
     93     -26.5814      1.00000
     94     -25.9291      1.00000
     95     -25.7914      1.00000
     96     -25.3021      1.00000
     97     -25.0864      1.00000
     98     -25.0211      1.00000
     99     -24.9980      1.00000
    100     -24.8552      1.00000
    101     -24.7636      1.00000
    102     -24.7124      1.00000
    103     -24.5451      1.00000
    104     -24.4932      1.00000
    105     -24.3780      1.00000
    106     -24.2132      1.00000
    107     -23.8799      1.00000
    108     -23.8450      1.00000
    109     -23.7882      1.00000
    110     -23.6887      1.00000
    111     -23.4018      1.00000
    112     -23.2124      1.00000
    113     -23.1547      1.00000
    114     -23.1130      1.00000
    115     -23.0524      1.00000
    116     -23.0461      1.00000
    117     -23.0131      1.00000
    118     -22.9906      1.00000
    119     -22.8615      1.00000
    120     -22.7973      1.00000
    121     -22.7391      1.00000
    122     -22.6433      1.00000
    123     -22.5024      1.00000
    124     -22.3968      1.00000
    125     -22.2930      1.00000
    126     -22.2476      1.00000
    127     -22.2223      1.00000
    128     -22.1607      1.00000
    129     -22.1149      1.00000
    130     -22.1119      1.00000
    131     -22.0829      1.00000
    132     -22.0638      1.00000
    133     -22.0258      1.00000
    134     -21.9980      1.00000
    135     -21.9796      1.00000
    136     -21.9705      1.00000
    137     -21.9300      1.00000
    138     -21.8074      1.00000
    139     -21.7756      1.00000
    140     -21.7314      1.00000
    141     -21.5608      1.00000
    142     -21.4721      1.00000
    143     -21.3956      1.00000
    144     -21.2327      1.00000
    145     -21.1635      1.00000
    146     -21.0220      1.00000
    147     -20.8648      1.00000
    148     -20.7752      1.00000
    149     -20.4121      1.00000
    150     -20.3562      1.00000
    151     -20.0034      1.00000
    152     -19.9974      1.00000
    153     -19.9571      1.00000
    154     -19.8482      1.00000
    155     -19.5950      1.00000
    156     -19.3148      1.00000
    157     -19.2941      1.00000
    158     -19.1344      1.00000
    159     -19.0215      1.00000
    160     -18.9289      1.00000
    161     -18.8800      1.00000
    162     -18.8426      1.00000
    163     -18.6375      1.00000
    164     -18.4814      1.00000
    165     -15.0747      1.00000
    166     -14.3866      1.00000
    167     -14.0169      1.00000
    168     -13.8413      1.00000
    169     -13.3201      1.00000
    170     -12.8847      1.00000
    171     -12.8302      1.00000
    172     -12.6183      1.00000
    173     -12.4907      1.00000
    174     -12.3076      1.00000
    175     -12.0842      1.00000
    176     -11.9318      1.00000
    177     -11.6135      1.00000
    178     -11.5065      1.00000
    179     -11.3714      1.00000
    180     -11.3164      1.00000
    181     -11.0391      1.00000
    182     -10.9031      1.00000
    183     -10.8231      1.00000
    184     -10.6743      1.00000
    185     -10.6059      1.00000
    186     -10.4993      1.00000
    187     -10.3369      1.00000
    188     -10.2434      1.00000
    189     -10.1928      1.00000
    190     -10.0922      1.00000
    191      -9.9866      1.00000
    192      -9.8672      1.00000
    193      -9.8348      1.00000
    194      -9.6678      1.00000
    195      -9.5748      1.00000
    196      -9.5011      1.00000
    197      -9.3984      1.00000
    198      -9.3592      1.00000
    199      -9.3000      1.00000
    200      -9.1649      1.00000
    201      -9.0662      1.00000
    202      -8.9994      1.00000
    203      -8.9965      1.00000
    204      -8.9490      1.00000
    205      -8.8732      1.00000
    206      -8.8584      1.00000
    207      -8.8307      1.00000
    208      -8.7838      1.00000
    209      -8.7130      1.00000
    210      -8.6704      1.00000
    211      -8.6523      1.00000
    212      -8.5295      1.00000
    213      -8.4880      1.00000
    214      -8.4540      1.00000
    215      -8.3328      1.00000
    216      -8.2748      1.00000
    217      -8.2521      1.00000
    218      -8.1388      1.00000
    219      -8.0419      1.00000
    220      -8.0197      1.00000
    221      -7.9511      1.00000
    222      -7.8208      1.00000
    223      -7.7684      1.00000
    224      -7.7014      1.00000
    225      -7.6932      1.00000
    226      -7.6457      1.00000
    227      -7.5968      1.00000
    228      -7.5356      1.00000
    229      -7.4817      1.00000
    230      -7.4410      1.00000
    231      -7.4123      1.00000
    232      -7.3884      1.00000
    233      -7.3437      1.00000
    234      -7.2854      1.00000
    235      -7.0922      1.00000
    236      -7.0253      1.00000
    237      -6.9644      1.00000
    238      -6.9173      1.00000
    239      -6.8605      1.00000
    240      -6.7706      1.00000
    241      -6.7238      1.00000
    242      -6.6665      1.00000
    243      -6.6078      1.00000
    244      -6.5860      1.00000
    245      -6.5238      1.00000
    246      -6.5142      1.00000
    247      -6.4501      1.00000
    248      -6.4242      1.00000
    249      -6.3827      1.00000
    250      -6.3497      1.00000
    251      -6.3087      1.00000
    252      -6.2827      1.00000
    253      -6.2528      1.00000
    254      -6.2213      1.00000
    255      -6.2098      1.00000
    256      -6.1667      1.00000
    257      -6.1381      1.00000
    258      -6.1188      1.00000
    259      -6.0673      1.00000
    260      -6.0333      1.00000
    261      -6.0146      1.00000
    262      -5.9938      1.00000
    263      -5.9590      1.00000
    264      -5.9315      1.00000
    265      -5.9130      1.00000
    266      -5.8773      1.00000
    267      -5.8653      1.00000
    268      -5.8250      1.00000
    269      -5.8143      1.00000
    270      -5.8077      1.00000
    271      -5.7807      1.00000
    272      -5.7362      1.00000
    273      -5.6943      1.00000
    274      -5.6443      1.00000
    275      -5.6266      1.00000
    276      -5.6052      1.00000
    277      -5.6022      1.00000
    278      -5.5942      1.00000
    279      -5.5728      1.00000
    280      -5.5352      1.00000
    281      -5.5183      1.00000
    282      -5.4861      1.00000
    283      -5.4496      1.00000
    284      -5.4308      1.00000
    285      -5.4130      1.00000
    286      -5.3802      1.00000
    287      -5.3526      1.00000
    288      -5.3353      1.00000
    289      -5.3141      1.00000
    290      -5.2968      1.00000
    291      -5.2492      1.00000
    292      -5.2322      1.00000
    293      -5.2175      1.00000
    294      -5.1769      1.00000
    295      -5.1319      1.00000
    296      -5.1044      1.00000
    297      -5.0649      1.00000
    298      -5.0408      1.00000
    299      -5.0203      1.00000
    300      -4.9847      1.00000
    301      -4.9186      1.00000
    302      -4.8967      1.00000
    303      -4.8434      1.00000
    304      -4.8163      1.00000
    305      -4.7613      1.00000
    306      -4.7395      1.00000
    307      -4.6981      1.00000
    308      -4.6652      1.00000
    309      -4.6240      1.00000
    310      -4.5888      1.00000
    311      -4.5583      1.00000
    312      -4.5229      1.00000
    313      -4.4709      1.00000
    314      -4.4658      1.00000
    315      -4.3841      1.00000
    316      -4.3671      1.00000
    317      -4.3256      1.00000
    318      -4.3126      1.00000
    319      -4.2621      1.00000
    320      -4.2537      1.00000
    321      -4.2327      1.00000
    322      -4.2235      1.00000
    323      -4.1244      1.00000
    324      -4.0694      1.00000
    325      -4.0629      1.00000
    326      -4.0406      1.00000
    327      -4.0208      1.00000
    328      -3.9534      1.00000
    329      -3.9234      1.00000
    330      -3.9108      1.00000
    331      -3.8984      1.00000
    332      -3.8755      1.00000
    333      -3.8452      1.00000
    334      -3.8073      1.00000
    335      -3.7552      1.00000
    336      -3.7469      1.00000
    337      -3.7227      1.00000
    338      -3.7174      1.00000
    339      -3.7049      1.00000
    340      -3.6638      1.00000
    341      -3.6487      1.00000
    342      -3.5902      1.00000
    343      -3.5493      1.00000
    344      -3.5355      1.00000
    345      -3.4559      1.00000
    346      -3.3700      1.00000
    347      -3.3285      1.00000
    348      -3.3038      1.00000
    349      -3.2735      1.00000
    350      -3.2469      1.00000
    351      -3.2197      1.00000
    352      -3.1750      1.00000
    353      -3.1652      1.00000
    354      -3.0871      1.00000
    355      -3.0615      1.00000
    356      -3.0096      1.00000
    357      -2.9440      1.00000
    358      -2.9288      1.00000
    359      -2.8921      1.00000
    360      -2.8501      1.00000
    361      -2.8267      1.00000
    362      -2.7945      1.00000
    363      -2.7635      1.00000
    364      -2.6991      1.00000
    365      -2.6315      1.00000
    366      -2.5374      1.00000
    367      -2.5071      1.00000
    368      -2.4285      1.00000
    369      -2.3649      1.00000
    370      -2.2947      1.00000
    371      -2.1906      1.00000
    372      -1.9190      1.00000
    373      -1.8235      1.00000
    374      -1.8220      1.00000
    375      -1.7154      1.00000
    376      -1.6626      1.00000
    377      -1.5299      1.00000
    378      -1.4911      1.00000
    379      -1.3624      1.00000
    380      -1.1118      1.00000
    381      -0.1232      1.00000
    382      -0.1069      1.00000
    383      -0.0885      1.00000
    384      -0.0738      1.00000
    385      -0.0342      1.00000
    386       0.8957      1.00000
    387       3.1511      0.00000
    388       4.0712      0.00000
    389       4.1429      0.00000
    390       4.4179      0.00000
    391       4.4530      0.00000
    392       4.5033      0.00000
    393       4.7623      0.00000
    394       4.8208      0.00000
    395       4.9344      0.00000
    396       5.0920      0.00000
    397       5.1319      0.00000
    398       5.2442      0.00000
    399       5.2548      0.00000
    400       5.4066      0.00000
    401       5.4581      0.00000
    402       5.4762      0.00000
    403       5.5751      0.00000
    404       5.6312      0.00000
    405       5.6899      0.00000
    406       5.7247      0.00000
    407       5.7582      0.00000
    408       5.7822      0.00000
    409       5.9232      0.00000
    410       5.9669      0.00000
    411       6.0123      0.00000
    412       6.0280      0.00000
    413       6.0431      0.00000
    414       6.0995      0.00000
    415       6.1479      0.00000
    416       6.2001      0.00000
    417       6.2371      0.00000
    418       6.3024      0.00000
    419       6.3624      0.00000
    420       6.3987      0.00000
    421       6.4299      0.00000
    422       6.5152      0.00000
    423       6.5346      0.00000
    424       6.5397      0.00000
    425       6.6452      0.00000
    426       6.7164      0.00000
    427       6.7538      0.00000
    428       6.7711      0.00000
    429       6.8091      0.00000
    430       6.8684      0.00000
    431       6.9164      0.00000
    432       6.9351      0.00000
    433       6.9551      0.00000
    434       7.0298      0.00000
    435       7.0429      0.00000
    436       7.0678      0.00000
    437       7.1000      0.00000
    438       7.1455      0.00000
    439       7.1841      0.00000
    440       7.2153      0.00000
    441       7.2415      0.00000
    442       7.2836      0.00000
    443       7.3164      0.00000
    444       7.3589      0.00000
    445       7.4008      0.00000
    446       7.4433      0.00000
    447       7.4482      0.00000
    448       7.4685      0.00000
    449       7.4945      0.00000
    450       7.5389      0.00000
    451       7.5791      0.00000
    452       7.5860      0.00000
    453       7.6306      0.00000
    454       7.6408      0.00000
    455       7.6670      0.00000
    456       7.7026      0.00000
    457       7.7433      0.00000
    458       7.7599      0.00000
    459       7.7787      0.00000
    460       7.7934      0.00000
    461       7.8170      0.00000
    462       7.8486      0.00000
    463       7.8834      0.00000
    464       7.9221      0.00000
    465       7.9562      0.00000
    466       7.9841      0.00000
    467       7.9996      0.00000
    468       8.0273      0.00000
    469       8.0833      0.00000
    470       8.1098      0.00000
    471       8.1175      0.00000
    472       8.1331      0.00000
    473       8.1687      0.00000
    474       8.2032      0.00000
    475       8.2174      0.00000
    476       8.2430      0.00000
    477       8.2759      0.00000
    478       8.3295      0.00000
    479       8.3574      0.00000
    480       8.3671      0.00000
    481       8.3923      0.00000
    482       8.4319      0.00000
    483       8.4817      0.00000
    484       8.5175      0.00000
    485       8.5425      0.00000
    486       8.5738      0.00000
    487       8.5923      0.00000
    488       8.6072      0.00000
    489       8.6286      0.00000
    490       8.6704      0.00000
    491       8.7107      0.00000
    492       8.7446      0.00000
    493       8.7832      0.00000
    494       8.8360      0.00000
    495       8.8704      0.00000
    496       8.8997      0.00000
    497       8.9284      0.00000
    498       8.9829      0.00000
    499       8.9930      0.00000
    500       9.0519      0.00000
    501       9.0762      0.00000
    502       9.1093      0.00000
    503       9.1207      0.00000
    504       9.1767      0.00000
    505       9.2511      0.00000
    506       9.2617      0.00000
    507       9.2902      0.00000
    508       9.3168      0.00000
    509       9.3490      0.00000
    510       9.4264      0.00000
    511       9.4498      0.00000
    512       9.4722      0.00000
    513       9.4998      0.00000
    514       9.5203      0.00000
    515       9.5796      0.00000
    516       9.5988      0.00000
    517       9.6576      0.00000
    518       9.6762      0.00000
    519       9.7141      0.00000
    520       9.7357      0.00000
 Fermi energy:         1.4110052811

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1377      1.00000
      2    -141.0611      1.00000
      3    -140.8081      1.00000
      4    -138.0426      1.00000
      5    -137.8269      1.00000
      6    -136.7064      1.00000
      7    -136.5820      1.00000
      8    -136.2475      1.00000
      9    -113.4592      1.00000
     10    -107.1363      1.00000
     11    -106.5435      1.00000
     12    -106.3393      1.00000
     13    -106.3188      1.00000
     14    -106.2584      1.00000
     15    -106.2445      1.00000
     16    -106.1826      1.00000
     17    -106.1695      1.00000
     18    -106.0429      1.00000
     19    -106.0333      1.00000
     20    -105.1156      1.00000
     21    -104.9055      1.00000
     22    -104.7907      1.00000
     23    -104.6659      1.00000
     24     -95.3826      1.00000
     25     -95.3527      1.00000
     26     -95.3332      1.00000
     27     -95.3026      1.00000
     28     -95.2879      1.00000
     29     -95.2562      1.00000
     30     -95.0567      1.00000
     31     -95.0213      1.00000
     32     -95.0040      1.00000
     33     -92.3360      1.00000
     34     -92.2261      1.00000
     35     -92.2134      1.00000
     36     -92.1211      1.00000
     37     -92.0083      1.00000
     38     -91.9899      1.00000
     39     -90.9296      1.00000
     40     -90.9226      1.00000
     41     -90.9100      1.00000
     42     -90.8276      1.00000
     43     -90.7969      1.00000
     44     -90.7662      1.00000
     45     -90.4730      1.00000
     46     -90.4640      1.00000
     47     -90.4523      1.00000
     48     -69.3946      1.00000
     49     -69.3393      1.00000
     50     -69.3360      1.00000
     51     -66.9056      1.00000
     52     -66.8600      1.00000
     53     -66.8307      1.00000
     54     -66.2960      1.00000
     55     -66.2824      1.00000
     56     -66.2368      1.00000
     57     -66.1129      1.00000
     58     -66.0742      1.00000
     59     -66.0679      1.00000
     60     -66.0587      1.00000
     61     -66.0196      1.00000
     62     -66.0091      1.00000
     63     -66.0087      1.00000
     64     -66.0049      1.00000
     65     -66.0021      1.00000
     66     -65.9811      1.00000
     67     -65.9565      1.00000
     68     -65.9496      1.00000
     69     -65.9356      1.00000
     70     -65.9280      1.00000
     71     -65.9185      1.00000
     72     -65.9136      1.00000
     73     -65.8646      1.00000
     74     -65.8385      1.00000
     75     -65.8016      1.00000
     76     -65.7975      1.00000
     77     -65.7762      1.00000
     78     -65.7720      1.00000
     79     -65.7463      1.00000
     80     -65.7063      1.00000
     81     -64.8940      1.00000
     82     -64.8549      1.00000
     83     -64.7819      1.00000
     84     -64.6846      1.00000
     85     -64.6424      1.00000
     86     -64.5717      1.00000
     87     -64.5658      1.00000
     88     -64.5162      1.00000
     89     -64.4722      1.00000
     90     -64.4363      1.00000
     91     -64.4008      1.00000
     92     -64.3450      1.00000
     93     -26.5769      1.00000
     94     -25.9291      1.00000
     95     -25.7908      1.00000
     96     -25.3009      1.00000
     97     -25.0840      1.00000
     98     -25.0148      1.00000
     99     -24.9975      1.00000
    100     -24.8551      1.00000
    101     -24.7551      1.00000
    102     -24.7122      1.00000
    103     -24.5451      1.00000
    104     -24.4889      1.00000
    105     -24.3748      1.00000
    106     -24.2132      1.00000
    107     -23.8782      1.00000
    108     -23.8430      1.00000
    109     -23.7862      1.00000
    110     -23.6675      1.00000
    111     -23.4001      1.00000
    112     -23.2113      1.00000
    113     -23.1546      1.00000
    114     -23.1128      1.00000
    115     -23.0523      1.00000
    116     -23.0452      1.00000
    117     -23.0129      1.00000
    118     -22.9817      1.00000
    119     -22.8489      1.00000
    120     -22.7971      1.00000
    121     -22.7389      1.00000
    122     -22.6433      1.00000
    123     -22.5023      1.00000
    124     -22.3967      1.00000
    125     -22.2923      1.00000
    126     -22.2470      1.00000
    127     -22.2208      1.00000
    128     -22.1586      1.00000
    129     -22.1148      1.00000
    130     -22.1113      1.00000
    131     -22.0825      1.00000
    132     -22.0614      1.00000
    133     -22.0241      1.00000
    134     -21.9975      1.00000
    135     -21.9782      1.00000
    136     -21.9670      1.00000
    137     -21.9297      1.00000
    138     -21.8071      1.00000
    139     -21.7755      1.00000
    140     -21.7314      1.00000
    141     -21.5594      1.00000
    142     -21.4371      1.00000
    143     -21.3814      1.00000
    144     -21.2298      1.00000
    145     -21.1611      1.00000
    146     -21.0159      1.00000
    147     -20.8644      1.00000
    148     -20.7742      1.00000
    149     -20.4121      1.00000
    150     -20.3561      1.00000
    151     -20.0022      1.00000
    152     -19.9971      1.00000
    153     -19.9570      1.00000
    154     -19.8480      1.00000
    155     -19.5948      1.00000
    156     -19.3148      1.00000
    157     -19.2941      1.00000
    158     -19.1344      1.00000
    159     -19.0215      1.00000
    160     -18.9288      1.00000
    161     -18.8800      1.00000
    162     -18.8426      1.00000
    163     -18.6375      1.00000
    164     -18.4813      1.00000
    165     -15.0697      1.00000
    166     -14.3865      1.00000
    167     -14.0157      1.00000
    168     -13.8357      1.00000
    169     -13.3176      1.00000
    170     -12.8824      1.00000
    171     -12.8300      1.00000
    172     -12.6161      1.00000
    173     -12.4846      1.00000
    174     -12.3066      1.00000
    175     -12.0837      1.00000
    176     -11.9288      1.00000
    177     -11.6121      1.00000
    178     -11.5058      1.00000
    179     -11.3693      1.00000
    180     -11.3108      1.00000
    181     -11.0358      1.00000
    182     -10.8948      1.00000
    183     -10.8200      1.00000
    184     -10.6714      1.00000
    185     -10.6032      1.00000
    186     -10.4986      1.00000
    187     -10.3363      1.00000
    188     -10.2429      1.00000
    189     -10.1880      1.00000
    190     -10.0918      1.00000
    191      -9.9856      1.00000
    192      -9.8634      1.00000
    193      -9.8334      1.00000
    194      -9.6666      1.00000
    195      -9.5745      1.00000
    196      -9.5007      1.00000
    197      -9.3974      1.00000
    198      -9.3565      1.00000
    199      -9.2991      1.00000
    200      -9.1636      1.00000
    201      -9.0628      1.00000
    202      -8.9980      1.00000
    203      -8.9957      1.00000
    204      -8.9475      1.00000
    205      -8.8725      1.00000
    206      -8.8569      1.00000
    207      -8.8284      1.00000
    208      -8.7802      1.00000
    209      -8.7112      1.00000
    210      -8.6681      1.00000
    211      -8.6503      1.00000
    212      -8.5289      1.00000
    213      -8.4854      1.00000
    214      -8.4513      1.00000
    215      -8.3321      1.00000
    216      -8.2578      1.00000
    217      -8.2445      1.00000
    218      -8.1360      1.00000
    219      -8.0402      1.00000
    220      -8.0171      1.00000
    221      -7.9487      1.00000
    222      -7.8166      1.00000
    223      -7.7614      1.00000
    224      -7.6994      1.00000
    225      -7.6872      1.00000
    226      -7.6435      1.00000
    227      -7.5940      1.00000
    228      -7.5326      1.00000
    229      -7.4804      1.00000
    230      -7.4403      1.00000
    231      -7.4055      1.00000
    232      -7.3868      1.00000
    233      -7.3369      1.00000
    234      -7.2849      1.00000
    235      -7.0911      1.00000
    236      -7.0230      1.00000
    237      -6.9623      1.00000
    238      -6.9153      1.00000
    239      -6.8585      1.00000
    240      -6.7695      1.00000
    241      -6.7157      1.00000
    242      -6.6645      1.00000
    243      -6.6066      1.00000
    244      -6.5824      1.00000
    245      -6.5217      1.00000
    246      -6.5117      1.00000
    247      -6.4490      1.00000
    248      -6.4215      1.00000
    249      -6.3798      1.00000
    250      -6.3232      1.00000
    251      -6.2895      1.00000
    252      -6.2743      1.00000
    253      -6.2356      1.00000
    254      -6.2178      1.00000
    255      -6.2032      1.00000
    256      -6.1630      1.00000
    257      -6.1324      1.00000
    258      -6.1112      1.00000
    259      -6.0658      1.00000
    260      -6.0275      1.00000
    261      -6.0134      1.00000
    262      -5.9923      1.00000
    263      -5.9557      1.00000
    264      -5.9264      1.00000
    265      -5.9106      1.00000
    266      -5.8738      1.00000
    267      -5.8630      1.00000
    268      -5.8211      1.00000
    269      -5.8137      1.00000
    270      -5.8049      1.00000
    271      -5.7781      1.00000
    272      -5.7353      1.00000
    273      -5.6935      1.00000
    274      -5.6426      1.00000
    275      -5.6257      1.00000
    276      -5.6023      1.00000
    277      -5.6012      1.00000
    278      -5.5917      1.00000
    279      -5.5721      1.00000
    280      -5.5332      1.00000
    281      -5.5146      1.00000
    282      -5.4846      1.00000
    283      -5.4479      1.00000
    284      -5.4301      1.00000
    285      -5.4125      1.00000
    286      -5.3791      1.00000
    287      -5.3514      1.00000
    288      -5.3342      1.00000
    289      -5.3128      1.00000
    290      -5.2942      1.00000
    291      -5.2476      1.00000
    292      -5.2308      1.00000
    293      -5.2164      1.00000
    294      -5.1743      1.00000
    295      -5.1291      1.00000
    296      -5.0984      1.00000
    297      -5.0629      1.00000
    298      -5.0402      1.00000
    299      -5.0183      1.00000
    300      -4.9806      1.00000
    301      -4.9179      1.00000
    302      -4.8949      1.00000
    303      -4.8397      1.00000
    304      -4.8045      1.00000
    305      -4.7586      1.00000
    306      -4.7293      1.00000
    307      -4.6933      1.00000
    308      -4.6637      1.00000
    309      -4.6222      1.00000
    310      -4.5844      1.00000
    311      -4.5578      1.00000
    312      -4.5211      1.00000
    313      -4.4659      1.00000
    314      -4.4648      1.00000
    315      -4.3829      1.00000
    316      -4.3652      1.00000
    317      -4.3237      1.00000
    318      -4.3076      1.00000
    319      -4.2618      1.00000
    320      -4.2524      1.00000
    321      -4.2322      1.00000
    322      -4.2223      1.00000
    323      -4.1240      1.00000
    324      -4.0656      1.00000
    325      -4.0611      1.00000
    326      -4.0354      1.00000
    327      -4.0177      1.00000
    328      -3.9519      1.00000
    329      -3.9214      1.00000
    330      -3.9075      1.00000
    331      -3.8975      1.00000
    332      -3.8748      1.00000
    333      -3.8448      1.00000
    334      -3.8062      1.00000
    335      -3.7545      1.00000
    336      -3.7452      1.00000
    337      -3.7216      1.00000
    338      -3.7147      1.00000
    339      -3.7045      1.00000
    340      -3.6617      1.00000
    341      -3.6482      1.00000
    342      -3.5893      1.00000
    343      -3.5488      1.00000
    344      -3.5341      1.00000
    345      -3.4550      1.00000
    346      -3.3697      1.00000
    347      -3.3283      1.00000
    348      -3.3031      1.00000
    349      -3.2729      1.00000
    350      -3.2377      1.00000
    351      -3.2179      1.00000
    352      -3.1719      1.00000
    353      -3.1627      1.00000
    354      -3.0808      1.00000
    355      -3.0565      1.00000
    356      -3.0046      1.00000
    357      -2.9423      1.00000
    358      -2.9279      1.00000
    359      -2.8918      1.00000
    360      -2.8499      1.00000
    361      -2.8257      1.00000
    362      -2.7936      1.00000
    363      -2.7603      1.00000
    364      -2.6962      1.00000
    365      -2.6299      1.00000
    366      -2.5371      1.00000
    367      -2.5067      1.00000
    368      -2.4281      1.00000
    369      -2.3648      1.00000
    370      -2.2939      1.00000
    371      -2.1904      1.00000
    372      -1.9189      1.00000
    373      -1.8235      1.00000
    374      -1.8219      1.00000
    375      -1.7146      1.00000
    376      -1.6625      1.00000
    377      -1.5298      1.00000
    378      -1.4910      1.00000
    379      -1.3624      1.00000
    380      -1.1115      1.00000
    381       0.0597      1.00000
    382       0.0668      1.00000
    383       0.0819      1.00000
    384       0.0954      1.00000
    385       0.3487      1.00000
    386       2.3696      0.00000
    387       3.2389      0.00000
    388       4.1387      0.00000
    389       4.2177      0.00000
    390       4.4419      0.00000
    391       4.5306      0.00000
    392       4.6473      0.00000
    393       4.8272      0.00000
    394       4.8532      0.00000
    395       5.0197      0.00000
    396       5.1737      0.00000
    397       5.2237      0.00000
    398       5.2762      0.00000
    399       5.3309      0.00000
    400       5.4384      0.00000
    401       5.4902      0.00000
    402       5.5019      0.00000
    403       5.6205      0.00000
    404       5.6533      0.00000
    405       5.7155      0.00000
    406       5.7857      0.00000
    407       5.7954      0.00000
    408       5.8171      0.00000
    409       5.9783      0.00000
    410       5.9922      0.00000
    411       6.0184      0.00000
    412       6.0463      0.00000
    413       6.0850      0.00000
    414       6.1484      0.00000
    415       6.1623      0.00000
    416       6.2213      0.00000
    417       6.2796      0.00000
    418       6.3132      0.00000
    419       6.3891      0.00000
    420       6.4246      0.00000
    421       6.4425      0.00000
    422       6.5360      0.00000
    423       6.5450      0.00000
    424       6.5915      0.00000
    425       6.6546      0.00000
    426       6.7225      0.00000
    427       6.7719      0.00000
    428       6.7952      0.00000
    429       6.8192      0.00000
    430       6.8944      0.00000
    431       6.9287      0.00000
    432       6.9444      0.00000
    433       6.9978      0.00000
    434       7.0453      0.00000
    435       7.0528      0.00000
    436       7.0800      0.00000
    437       7.1194      0.00000
    438       7.1757      0.00000
    439       7.1977      0.00000
    440       7.2322      0.00000
    441       7.2571      0.00000
    442       7.2928      0.00000
    443       7.3276      0.00000
    444       7.3641      0.00000
    445       7.4164      0.00000
    446       7.4534      0.00000
    447       7.4609      0.00000
    448       7.4821      0.00000
    449       7.5099      0.00000
    450       7.5428      0.00000
    451       7.5889      0.00000
    452       7.5924      0.00000
    453       7.6372      0.00000
    454       7.6505      0.00000
    455       7.6887      0.00000
    456       7.7144      0.00000
    457       7.7506      0.00000
    458       7.7743      0.00000
    459       7.7964      0.00000
    460       7.8047      0.00000
    461       7.8323      0.00000
    462       7.8550      0.00000
    463       7.8970      0.00000
    464       7.9357      0.00000
    465       7.9720      0.00000
    466       8.0001      0.00000
    467       8.0110      0.00000
    468       8.0359      0.00000
    469       8.0931      0.00000
    470       8.1155      0.00000
    471       8.1287      0.00000
    472       8.1425      0.00000
    473       8.1774      0.00000
    474       8.2120      0.00000
    475       8.2213      0.00000
    476       8.2620      0.00000
    477       8.2828      0.00000
    478       8.3380      0.00000
    479       8.3669      0.00000
    480       8.3765      0.00000
    481       8.4150      0.00000
    482       8.4391      0.00000
    483       8.4939      0.00000
    484       8.5280      0.00000
    485       8.5581      0.00000
    486       8.5788      0.00000
    487       8.6017      0.00000
    488       8.6142      0.00000
    489       8.6362      0.00000
    490       8.6848      0.00000
    491       8.7161      0.00000
    492       8.7545      0.00000
    493       8.7982      0.00000
    494       8.8559      0.00000
    495       8.8849      0.00000
    496       8.9084      0.00000
    497       8.9478      0.00000
    498       8.9891      0.00000
    499       8.9982      0.00000
    500       9.0542      0.00000
    501       9.0872      0.00000
    502       9.1170      0.00000
    503       9.1343      0.00000
    504       9.1999      0.00000
    505       9.2581      0.00000
    506       9.2680      0.00000
    507       9.3046      0.00000
    508       9.3252      0.00000
    509       9.3610      0.00000
    510       9.4433      0.00000
    511       9.4540      0.00000
    512       9.4879      0.00000
    513       9.5076      0.00000
    514       9.5271      0.00000
    515       9.5853      0.00000
    516       9.6116      0.00000
    517       9.6650      0.00000
    518       9.6892      0.00000
    519       9.7265      0.00000
    520       9.7740      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
-79.965  15.974 -16.257  -0.003   0.007  -0.010  -0.002   0.007
 15.974   3.731  -6.565  -0.001  -0.010   0.002  -0.002  -0.011
-16.257  -6.565  15.479   0.001   0.013  -0.003  -0.003   0.004
 -0.003  -0.001   0.001 -72.970   0.003  -0.013 -63.625   0.004
  0.007  -0.010   0.013   0.003 -72.938  -0.004   0.004 -63.595
 -0.010   0.002  -0.003  -0.013  -0.004 -72.982  -0.011  -0.003
 -0.002  -0.002  -0.003 -63.625   0.004  -0.011 -55.530   0.004
  0.007  -0.011   0.004   0.004 -63.595  -0.003   0.004 -55.503
 -0.008   0.001  -0.004  -0.011  -0.003 -63.636  -0.009  -0.002
  0.011   0.006  -0.029   8.753  -0.008  -0.009   5.163  -0.010
  0.046   0.020  -0.063  -0.008   8.748  -0.006  -0.010   5.140
 -0.002   0.002  -0.013  -0.009  -0.006   8.747  -0.008  -0.004
 -0.014   0.004  -0.007  -0.006  -0.002   0.001  -0.006  -0.002
  0.005   0.004  -0.000   0.017   0.002  -0.002   0.014   0.001
  0.029   0.004   0.046  -0.001   0.019   0.004  -0.001   0.011
 -0.004   0.002  -0.012  -0.002  -0.005   0.015  -0.002  -0.004
 -0.007   0.001  -0.002  -0.002  -0.001  -0.005  -0.002  -0.001
  0.014  -0.003   0.002   0.004   0.000  -0.003   0.003   0.000
  0.007  -0.001  -0.021  -0.014  -0.007   0.000  -0.016  -0.007
  0.013   0.011  -0.105  -0.001  -0.045   0.000   0.000  -0.038
  0.002  -0.004   0.012   0.000   0.008  -0.014   0.000   0.005
  0.006  -0.001   0.002   0.002   0.000   0.003   0.004   0.000
 -0.013   0.001  -0.002  -0.001   0.001   0.008  -0.000   0.002
 -0.016  -0.010   0.007   0.019   0.012   0.001   0.018   0.013
 -0.038  -0.045   0.022   0.000   0.067  -0.004   0.000   0.067
 -0.002   0.005  -0.000   0.001  -0.008   0.020   0.002  -0.007
 -0.005   0.001  -0.002  -0.004   0.001  -0.000  -0.004   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.000   0.002   0.000   0.001   0.003   0.001   0.001
 -0.002  -0.000   0.008   0.010   0.004   0.001   0.006   0.003
 -0.011  -0.001   0.033  -0.002   0.003   0.002  -0.002  -0.000
  0.002   0.000  -0.007   0.001   0.004   0.010   0.001   0.003
 -0.000  -0.000   0.001  -0.003  -0.001  -0.001  -0.002  -0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000  -0.000
  0.002   0.001  -0.001   0.002   0.000   0.005   0.002   0.000
  0.003   0.002   0.000   0.002  -0.003  -0.006   0.002  -0.003
  0.002   0.003   0.003  -0.029  -0.002  -0.006  -0.030  -0.004
  0.010   0.014   0.004   0.007   0.026  -0.011   0.007   0.015
 -0.003  -0.003   0.001  -0.006  -0.017  -0.030  -0.005  -0.014
  0.001   0.001  -0.001   0.006   0.003   0.004   0.006   0.002
 -0.000   0.000  -0.000  -0.006   0.001   0.003  -0.005   0.001
 pseudopotential strength for first ion, spin component:           2
-79.932  15.943 -16.261  -0.003  -0.017  -0.005  -0.003  -0.017
 15.943   3.753  -6.498  -0.002   0.003  -0.001  -0.002   0.004
-16.261  -6.498  15.869  -0.006  -0.047   0.002  -0.004  -0.027
 -0.003  -0.002  -0.006 -72.887   0.002  -0.000 -63.564   0.003
 -0.017   0.003  -0.047   0.002 -72.894   0.001   0.003 -63.549
 -0.005  -0.001   0.002  -0.000   0.001 -72.886  -0.001  -0.001
 -0.003  -0.002  -0.004 -63.564   0.003  -0.001 -55.482   0.004
 -0.017   0.004  -0.027   0.003 -63.549  -0.001   0.004 -55.455
 -0.004  -0.002   0.000  -0.001  -0.001 -63.564  -0.001  -0.003
  0.004   0.004  -0.000   8.824  -0.016   0.005   5.241  -0.018
 -0.025  -0.002   0.056  -0.016   8.619   0.020  -0.018   5.012
  0.006   0.004  -0.012   0.005   0.020   8.828   0.006   0.022
  0.000  -0.003   0.005  -0.004  -0.001   0.003  -0.004  -0.001
  0.003   0.008  -0.008   0.017  -0.001  -0.001   0.018  -0.001
  0.004   0.063  -0.071  -0.005  -0.009   0.005  -0.005  -0.006
 -0.000  -0.011   0.013  -0.001   0.001   0.016  -0.001   0.000
  0.000  -0.001   0.001  -0.005  -0.001  -0.004  -0.005  -0.001
 -0.003   0.001   0.002   0.000  -0.001  -0.004  -0.000  -0.000
  0.012  -0.004  -0.024  -0.005  -0.001  -0.001  -0.002  -0.002
  0.095  -0.031  -0.148   0.004   0.010  -0.001   0.003   0.008
 -0.016   0.005   0.022  -0.001  -0.002  -0.005  -0.000  -0.002
 -0.001   0.000   0.000   0.004  -0.000   0.000   0.004  -0.000
  0.007   0.003  -0.000   0.005   0.003   0.001   0.006   0.003
 -0.025  -0.013   0.007  -0.034  -0.003   0.003  -0.035  -0.002
 -0.184  -0.084   0.041  -0.001  -0.055  -0.002  -0.001  -0.052
  0.030   0.013  -0.006   0.003   0.006  -0.032   0.003   0.007
  0.002   0.001  -0.000   0.001   0.001   0.004   0.001   0.001
 -0.001  -0.000   0.002  -0.000   0.000  -0.001  -0.000   0.000
 -0.002  -0.000   0.005  -0.004  -0.004   0.004  -0.003  -0.003
 -0.001  -0.001   0.000   0.026   0.011  -0.001   0.019   0.007
 -0.005  -0.003  -0.002  -0.000   0.068  -0.001  -0.000   0.049
  0.001   0.001   0.000  -0.001  -0.015   0.026  -0.001  -0.011
 -0.001  -0.000   0.002  -0.004  -0.001  -0.004  -0.003  -0.000
  0.000   0.000  -0.000   0.002   0.000  -0.001   0.001   0.000
  0.002   0.001   0.001   0.001  -0.000   0.002   0.001  -0.000
  0.003   0.003   0.001   0.003   0.010  -0.005   0.005   0.010
  0.002  -0.000   0.002  -0.021  -0.022   0.005  -0.034  -0.024
  0.010  -0.003   0.009  -0.003  -0.133   0.011  -0.002  -0.144
 -0.002   0.000  -0.002   0.005   0.033  -0.021   0.004   0.034
  0.001   0.001  -0.000   0.005   0.001   0.001   0.006   0.001
 -0.000  -0.000   0.000  -0.002  -0.001   0.001  -0.003  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000
  0.005   1.101  -0.001  -0.088  -0.131  -0.045   0.095   0.140   0.049  -0.003  -0.006  -0.001   0.009  -0.059  -0.319   0.042
  0.005  -0.001   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.088   0.000   2.040   0.121   0.008  -0.060  -0.129  -0.009   0.003   0.003   0.000  -0.023   0.022  -0.005  -0.022
 -0.001  -0.131   0.003   0.121   2.894  -0.048  -0.129  -0.971   0.051   0.003   0.026  -0.001  -0.008  -0.044  -0.136   0.002
  0.000  -0.045  -0.000   0.008  -0.048   2.034  -0.009   0.051  -0.053   0.000  -0.001   0.003  -0.035  -0.023   0.029   0.006
 -0.000   0.095  -0.000  -0.060  -0.129  -0.009   0.087   0.138   0.009  -0.002  -0.004  -0.000   0.025  -0.025   0.006   0.024
  0.001   0.140  -0.003  -0.129  -0.971   0.051   0.138   1.058  -0.054  -0.004  -0.027   0.001   0.009   0.047   0.149  -0.003
 -0.000   0.049   0.000  -0.009   0.051  -0.053   0.009  -0.054   0.079  -0.000   0.001  -0.002   0.038   0.025  -0.032  -0.007
  0.000  -0.003   0.000   0.003   0.003   0.000  -0.002  -0.004  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.001
  0.001  -0.006   0.000   0.003   0.026  -0.001  -0.004  -0.027   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.004   0.000
  0.000  -0.001  -0.000   0.000  -0.001   0.003  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.001  -0.001   0.001   0.001
  0.000   0.009   0.000  -0.023  -0.008  -0.035   0.025   0.009   0.038  -0.001  -0.000  -0.001   2.000  -0.002   0.005  -0.002
 -0.000  -0.059   0.000   0.022  -0.044  -0.023  -0.025   0.047   0.025   0.002  -0.001  -0.001  -0.002   1.997  -0.016   0.001
 -0.001  -0.319   0.000  -0.005  -0.136   0.029   0.006   0.149  -0.032  -0.000  -0.004   0.001   0.005  -0.016   1.895   0.016
  0.000   0.042   0.000  -0.022   0.002   0.006   0.024  -0.003  -0.007  -0.001   0.000   0.001  -0.002   0.001   0.016   1.999
 -0.000   0.004   0.000   0.009  -0.001  -0.023  -0.010   0.001   0.026  -0.000  -0.000  -0.001  -0.003   0.002   0.003  -0.000
 -0.000   0.002  -0.000  -0.002  -0.002   0.000   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.009   0.001  -0.001  -0.000
 -0.000   0.007   0.000   0.006   0.009   0.001  -0.007  -0.010  -0.001   0.000   0.000   0.000   0.001  -0.011   0.001  -0.001
 -0.001   0.027   0.000   0.008   0.074  -0.004  -0.008  -0.081   0.005   0.000   0.002  -0.000  -0.001   0.001  -0.007  -0.000
  0.000  -0.002  -0.000   0.000  -0.012   0.007   0.000   0.013  -0.009   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.012
 -0.000   0.000  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   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   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000   0.001   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   0.004   0.000   0.001   0.011  -0.001  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.002   0.000   0.002  -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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.001   0.001
  0.000   0.002   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.007   0.001  -0.000   0.002
  0.000  -0.001  -0.000  -0.010  -0.011  -0.000   0.005   0.009   0.000  -0.000  -0.000  -0.000  -0.001  -0.005   0.000   0.001
  0.002  -0.006  -0.000  -0.003  -0.046   0.002   0.004   0.038  -0.002  -0.000  -0.001   0.000  -0.001  -0.001  -0.006  -0.001
 -0.000   0.001   0.000   0.000   0.008  -0.010   0.000  -0.007   0.005  -0.000   0.000  -0.000   0.000   0.001   0.002  -0.004
  0.000   0.000   0.000   0.001   0.001   0.001  -0.000  -0.001  -0.001   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   0.000   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   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
  0.000  -0.001  -0.000   0.000  -0.005  -0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.000   0.000   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  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000
  0.000   0.637  -0.001  -0.105  -0.483   0.003   0.114   0.527  -0.003  -0.003  -0.015   0.000  -0.019   0.019   0.255  -0.055
 -0.000  -0.001   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   0.000
  0.000  -0.105   0.000   0.023   0.072   0.004  -0.022  -0.079  -0.003   0.001   0.002   0.000   0.004  -0.071  -0.016   0.003
 -0.001  -0.483   0.001   0.072   0.331   0.002  -0.079  -0.370  -0.000   0.002   0.010   0.000   0.007  -0.021  -0.192   0.026
  0.000   0.003  -0.000   0.004   0.002   0.010  -0.003  -0.000  -0.008   0.000   0.000   0.001  -0.017  -0.003  -0.004  -0.070
 -0.000   0.114  -0.000  -0.022  -0.079  -0.003   0.021   0.086   0.003  -0.001  -0.002  -0.000  -0.005   0.077   0.017  -0.003
  0.001   0.527  -0.001  -0.079  -0.370  -0.000   0.086   0.413  -0.002  -0.002  -0.012   0.000  -0.008   0.023   0.209  -0.028
 -0.000  -0.003   0.000  -0.003  -0.000  -0.008   0.003  -0.002   0.005  -0.000   0.000  -0.000   0.018   0.004   0.004   0.076
 -0.000  -0.003   0.000   0.001   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.003  -0.000   0.000
 -0.001  -0.015   0.000   0.002   0.010   0.000  -0.002  -0.012   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.007   0.001
  0.000   0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.003
 -0.000  -0.019   0.000   0.004   0.007  -0.017  -0.005  -0.008   0.018   0.000   0.000  -0.001  -0.004  -0.001  -0.007  -0.000
  0.000   0.019  -0.000  -0.071  -0.021  -0.003   0.077   0.023   0.004  -0.003  -0.001  -0.000  -0.001  -0.006   0.008  -0.004
  0.001   0.255  -0.002  -0.016  -0.192  -0.004   0.017   0.209   0.004  -0.000  -0.007  -0.000  -0.007   0.008   0.083  -0.019
 -0.000  -0.055   0.000   0.003   0.026  -0.070  -0.003  -0.028   0.076   0.000   0.001  -0.003  -0.000  -0.004  -0.019  -0.003
 -0.000  -0.004   0.000   0.013   0.002   0.001  -0.014  -0.003  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.002   0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.001
  0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.010  -0.001   0.000
  0.001  -0.017   0.000   0.002   0.012  -0.000  -0.002  -0.012  -0.000   0.000   0.000   0.000   0.001  -0.001  -0.001   0.003
 -0.000   0.005  -0.000  -0.001  -0.003   0.001   0.001   0.004  -0.001  -0.000  -0.000   0.000   0.001   0.000   0.003   0.010
 -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   0.001   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
 -0.001  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -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   0.000  -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   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.000   0.001
  0.000   0.003  -0.000   0.004  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.008   0.002  -0.000
  0.001   0.007  -0.000  -0.001  -0.001   0.001   0.001   0.007  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.013  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.005  -0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001   0.008
 -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -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   0.000
  0.000   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   0.000  -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  -0.000  -0.000   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
 -0.000  -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  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0042: real time      0.0042
    FORNL :  cpu time      0.2475: real time      0.2483
    STRESS:  cpu time      2.5056: real time      2.5124
    FORCOR:  cpu time      0.3972: real time      0.3984
    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  1006.60727  1006.60727  1006.60727
  Ewald     797.58084 -2355.76559 -4144.20424   637.73649   959.58030  -346.03236
  Hartree 23770.66945 20926.10291 19276.76479   477.07249   969.68444  -366.34855
  E(xc)   -4579.18533 -4579.13086 -4578.18973    -0.53163     0.40900    -0.26230
  Local  -39971.89057-33972.59625-30518.72138 -1111.28401 -1935.24536   711.59891
  n-local   445.92070   430.78418   417.87965     9.27669    -5.79632     1.63621
  augment  3755.97127  3755.77118  3753.74232    -1.14275     0.84979    -0.37305
  Kinetic 14774.51128 14788.30524 14786.11463   -11.14368    10.45231    -0.16287
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.18491     0.07809    -0.00670    -0.01640    -0.06584     0.05600
  in kB       0.13028     0.05502    -0.00472    -0.01156    -0.04639     0.03945
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2274.01
      direct lattice vectors                 reciprocal lattice vectors
    13.707859557  0.197304705  0.050417368     0.072356650  0.041246271  0.000141253
    -6.682226461 11.722797351 -0.128497320    -0.001221041  0.084617096  0.000843108
     0.051898927 -0.139117159 14.037421001    -0.000271056  0.000626436  0.071245367

  length of vectors
    13.709372148 13.494170584 14.038206276     0.083287211  0.084630105  0.071248637


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.766E+03 0.463E+03 -.108E+04   -.765E+03 -.461E+03 0.109E+04   -.708E+00 -.280E+01 -.775E+01
   -.499E+02 0.233E+03 0.160E+03   0.430E+02 -.232E+03 -.158E+03   0.687E+01 -.111E+01 -.218E+01
   0.223E+02 -.275E+03 -.921E+02   -.237E+02 0.287E+03 0.941E+02   0.147E+01 -.114E+02 -.198E+01
   -.186E+03 -.185E+03 0.126E+03   0.186E+03 0.189E+03 -.126E+03   -.701E+00 -.404E+01 -.780E+00
   0.118E+03 0.854E+02 -.314E+03   -.113E+03 -.865E+02 0.311E+03   -.476E+01 0.106E+01 0.246E+01
   -.607E+02 -.309E+03 -.220E+03   0.585E+02 0.309E+03 0.221E+03   0.219E+01 0.168E+00 -.151E+01
   -.270E+03 -.120E+03 0.212E+03   0.271E+03 0.122E+03 -.213E+03   -.178E+01 -.139E+01 0.137E+01
   -.294E+02 0.351E+03 0.293E+03   0.193E+02 -.343E+03 -.284E+03   0.101E+02 -.786E+01 -.857E+01
   0.187E+02 0.343E+03 0.254E+03   -.174E+02 -.342E+03 -.253E+03   -.123E+01 -.156E+01 -.136E+01
   -.164E+03 -.177E+03 0.228E+03   0.163E+03 0.170E+03 -.231E+03   0.848E+00 0.720E+01 0.276E+01
   0.665E+02 0.298E+03 0.193E+03   -.540E+02 -.299E+03 -.194E+03   -.125E+02 0.155E+01 0.147E+01
   -.200E+03 0.271E+02 -.175E+03   0.208E+03 -.347E+02 0.173E+03   -.788E+01 0.764E+01 0.233E+01
   0.440E+02 -.401E+03 0.116E+03   -.504E+02 0.401E+03 -.117E+03   0.638E+01 0.788E+00 0.459E+00
   0.244E+03 -.880E+02 0.324E+03   -.245E+03 0.897E+02 -.316E+03   0.892E+00 -.172E+01 -.826E+01
   -.213E+03 -.143E+03 0.185E+03   0.212E+03 0.143E+03 -.192E+03   0.863E+00 -.355E+00 0.670E+01
   -.150E+03 0.272E+03 0.323E+03   0.155E+03 -.276E+03 -.324E+03   -.493E+01 0.445E+01 0.119E+01
   -.238E+03 0.884E+02 -.163E+03   0.237E+03 -.901E+02 0.170E+03   0.702E+00 0.167E+01 -.660E+01
   -.274E+03 0.111E+03 -.283E+03   0.273E+03 -.115E+03 0.275E+03   0.466E+00 0.388E+01 0.749E+01
   0.248E+03 -.662E+02 0.205E+03   -.248E+03 0.705E+02 -.193E+03   -.668E+00 -.436E+01 -.117E+02
   0.334E+03 -.144E+03 0.136E+03   -.323E+03 0.142E+03 -.144E+03   -.108E+02 0.244E+01 0.861E+01
   -.365E+02 -.304E+03 -.204E+03   0.259E+02 0.305E+03 0.206E+03   0.106E+02 -.129E+01 -.189E+01
   0.155E+03 0.185E+03 -.159E+03   -.157E+03 -.177E+03 0.163E+03   0.257E+01 -.791E+01 -.481E+01
   0.667E+02 -.275E+03 -.366E+03   -.657E+02 0.272E+03 0.354E+03   -.981E+00 0.272E+01 0.124E+02
   0.118E+03 0.612E+02 -.845E+02   -.119E+03 -.596E+02 0.902E+02   0.190E+01 -.167E+01 -.598E+01
   0.358E+02 0.631E+02 -.146E+03   -.329E+02 -.675E+02 0.144E+03   -.298E+01 0.466E+01 0.278E+01
   -.506E+02 -.130E+03 -.111E+03   0.553E+02 0.131E+03 0.107E+03   -.481E+01 -.710E+00 0.371E+01
   0.840E+02 -.113E+03 0.899E+02   -.878E+02 0.115E+03 -.859E+02   0.401E+01 -.290E+01 -.421E+01
   0.313E+02 -.153E+03 0.143E+03   -.318E+02 0.153E+03 -.149E+03   0.595E+00 -.239E+00 0.609E+01
   -.736E+02 0.691E+02 -.953E+02   0.740E+02 -.682E+02 0.102E+03   -.460E+00 -.101E+01 -.672E+01
   -.657E+02 0.123E+03 -.136E+03   0.617E+02 -.122E+03 0.130E+03   0.420E+01 -.135E+01 0.562E+01
   -.110E+03 0.148E+03 -.182E-01   0.110E+03 -.150E+03 -.220E+01   -.407E+00 0.246E+01 0.232E+01
   0.347E+02 0.941E+02 0.390E+02   -.342E+02 -.948E+02 -.343E+02   -.492E+00 0.667E+00 -.498E+01
   -.104E+03 -.567E+02 0.736E+02   0.101E+03 0.612E+02 -.716E+02   0.310E+01 -.464E+01 -.207E+01
   -.120E+03 -.588E+02 0.117E+03   0.121E+03 0.560E+02 -.117E+03   -.774E+00 0.293E+01 -.224E-01
   0.157E+03 0.175E+02 -.789E+02   -.151E+03 -.228E+02 0.774E+02   -.595E+01 0.559E+01 0.159E+01
   0.609E+02 -.715E+02 0.114E+03   -.590E+02 0.712E+02 -.120E+03   -.193E+01 0.364E+00 0.638E+01
   0.100E+03 0.109E+03 -.363E+02   -.984E+02 -.104E+03 0.381E+02   -.161E+01 -.479E+01 -.188E+01
   -.980E+02 0.233E+03 -.959E+02   0.137E+03 -.232E+03 0.977E+02   -.390E+02 -.169E+01 -.182E+01
   -.233E+03 0.217E+03 -.980E+02   0.252E+03 -.234E+03 0.944E+02   -.186E+02 0.164E+02 0.356E+01
   0.719E+02 -.118E+03 -.276E+03   -.529E+02 0.129E+03 0.298E+03   -.190E+02 -.118E+02 -.222E+02
   -.659E+02 -.246E+03 0.324E+03   0.812E+02 0.252E+03 -.350E+03   -.154E+02 -.576E+01 0.256E+02
   0.199E+03 0.160E+02 0.259E+03   -.206E+03 0.141E+01 -.282E+03   0.749E+01 -.175E+02 0.228E+02
   0.112E+02 -.123E+03 -.346E+03   0.116E+02 0.135E+03 0.368E+03   -.229E+02 -.118E+02 -.228E+02
   -.721E+02 -.104E+03 0.282E+03   0.941E+02 0.846E+02 -.297E+03   -.221E+02 0.191E+02 0.147E+02
   0.101E+03 -.131E+03 -.149E+03   -.713E+02 0.150E+03 0.152E+03   -.295E+02 -.181E+02 -.390E+01
   0.253E+03 -.215E+03 0.195E+03   -.274E+03 0.232E+03 -.196E+03   0.202E+02 -.170E+02 0.114E+01
   0.179E+03 -.187E+03 0.125E+03   -.193E+03 0.208E+03 -.123E+03   0.142E+02 -.213E+02 -.181E+01
   -.207E+03 -.774E+02 -.356E+03   0.211E+03 0.637E+02 0.381E+03   -.352E+01 0.137E+02 -.257E+02
   -.147E+03 -.153E+03 0.362E+03   0.167E+03 0.137E+03 -.383E+03   -.195E+02 0.163E+02 0.206E+02
   0.643E+02 0.101E+03 -.298E+03   -.835E+02 -.830E+02 0.319E+03   0.192E+02 -.180E+02 -.215E+02
   -.590E+02 0.117E+03 0.248E+03   0.339E+02 -.129E+03 -.266E+03   0.251E+02 0.117E+02 0.182E+02
   0.119E+03 0.142E+03 -.414E+03   -.139E+03 -.131E+03 0.443E+03   0.198E+02 -.113E+02 -.293E+02
   -.785E+02 0.349E+02 0.180E+03   0.576E+02 -.386E+02 -.184E+03   0.211E+02 0.371E+01 0.464E+01
   0.791E+02 0.148E+03 0.269E+02   -.944E+02 -.135E+03 -.132E+02   0.154E+02 -.126E+02 -.138E+02
   0.104E+03 0.149E+03 0.440E+03   -.109E+03 -.156E+03 -.465E+03   0.412E+01 0.767E+01 0.247E+02
   -.107E+03 -.844E+02 -.214E+03   0.104E+03 0.829E+02 0.235E+03   0.303E+01 0.159E+01 -.219E+02
   -.833E+02 -.162E+03 -.139E+03   0.801E+02 0.165E+03 0.151E+03   0.321E+01 -.239E+01 -.121E+02
   0.342E+03 0.903E+02 0.171E+03   -.365E+03 -.119E+03 -.175E+03   0.232E+02 0.291E+02 0.440E+01
   -.473E+02 0.466E+03 -.928E+01   0.641E+02 -.494E+03 0.161E+02   -.170E+02 0.280E+02 -.691E+01
   -.341E+03 -.271E+03 0.166E+02   0.351E+03 0.298E+03 -.971E+01   -.100E+02 -.270E+02 -.690E+01
   0.285E+03 0.553E+02 0.330E+02   -.312E+03 -.787E+02 -.307E+02   0.266E+02 0.234E+02 -.231E+01
   -.161E+03 0.316E+03 0.812E+02   0.196E+03 -.330E+03 -.786E+02   -.349E+02 0.143E+02 -.261E+01
   0.389E+03 -.137E+03 -.986E+02   -.414E+03 0.126E+03 0.124E+03   0.247E+02 0.103E+02 -.258E+02
   -.184E+03 0.456E+03 0.119E+02   0.208E+03 -.475E+03 0.520E+01   -.239E+02 0.189E+02 -.172E+02
   0.913E+02 -.379E+03 0.291E+02   -.115E+03 0.393E+03 -.507E+02   0.239E+02 -.138E+02 0.216E+02
   -.392E+03 0.708E+02 0.257E+02   0.419E+03 -.593E+02 -.394E+02   -.273E+02 -.115E+02 0.137E+02
   0.186E+03 -.468E+03 0.162E+02   -.221E+03 0.481E+03 -.169E+02   0.356E+02 -.132E+02 0.734E+00
   0.675E+02 -.358E+03 0.731E+02   -.932E+02 0.376E+03 -.905E+02   0.257E+02 -.177E+02 0.174E+02
   -.348E+03 -.271E+03 -.242E+03   0.363E+03 0.290E+03 0.259E+03   -.154E+02 -.184E+02 -.169E+02
   -.369E+03 0.300E+02 -.752E+02   0.397E+03 -.105E+02 0.664E+02   -.283E+02 -.195E+02 0.883E+01
   0.303E+03 0.199E+03 -.117E+03   -.310E+03 -.229E+03 0.106E+03   0.715E+01 0.295E+02 0.110E+02
   0.962E+02 0.203E+03 0.157E+03   -.970E+02 -.207E+03 -.167E+03   0.821E+00 0.469E+01 0.106E+02
   0.521E+02 0.214E+03 0.150E+03   -.735E+02 -.207E+03 -.145E+03   0.215E+02 -.727E+01 -.498E+01
   -.394E+02 -.288E+03 -.165E+03   0.485E+02 0.296E+03 0.173E+03   -.910E+01 -.820E+01 -.879E+01
   -.839E+02 -.336E+03 -.370E+03   0.860E+02 0.351E+03 0.389E+03   -.204E+01 -.154E+02 -.189E+02
   0.197E+03 0.173E+03 -.306E+03   -.225E+03 -.156E+03 0.328E+03   0.282E+02 -.167E+02 -.220E+02
   -.115E+03 0.144E+03 0.303E+03   0.103E+03 -.152E+03 -.332E+03   0.125E+02 0.829E+01 0.287E+02
   -.509E+02 -.230E+03 0.370E+03   0.577E+02 0.230E+03 -.400E+03   -.684E+01 0.877E+00 0.309E+02
   -.174E+02 0.205E+03 -.466E+03   0.982E+01 -.205E+03 0.497E+03   0.763E+01 0.401E-01 -.309E+02
   0.757E+02 0.410E+03 0.295E+03   -.771E+02 -.430E+03 -.306E+03   0.135E+01 0.196E+02 0.112E+02
   0.194E+03 0.113E+03 -.260E+03   -.208E+03 -.123E+03 0.291E+03   0.148E+02 0.960E+01 -.312E+02
   -.117E+03 -.125E+03 0.383E+03   0.132E+03 0.104E+03 -.409E+03   -.152E+02 0.214E+02 0.255E+02
   -.341E+03 -.820E+02 0.449E+03   0.360E+03 0.824E+02 -.473E+03   -.184E+02 -.407E+00 0.241E+02
   0.238E+02 -.174E+03 -.401E+03   0.994E+00 0.180E+03 0.429E+03   -.248E+02 -.632E+01 -.281E+02
   0.549E+02 0.317E+03 0.464E+03   -.618E+02 -.332E+03 -.488E+03   0.686E+01 0.147E+02 0.238E+02
   0.145E+03 -.298E+02 0.281E+03   -.135E+03 0.524E+02 -.297E+03   -.101E+02 -.227E+02 0.167E+02
   -.132E+03 -.389E+01 -.321E+03   0.122E+03 -.159E+02 0.341E+03   0.984E+01 0.198E+02 -.206E+02
   0.204E+03 -.960E+02 0.345E+03   -.201E+03 0.122E+03 -.366E+03   -.267E+01 -.258E+02 0.210E+02
   0.703E+02 0.439E+02 0.329E+03   -.513E+02 -.244E+02 -.342E+03   -.191E+02 -.195E+02 0.128E+02
   -.895E+02 0.535E+02 -.248E+03   0.726E+02 -.732E+02 0.266E+03   0.170E+02 0.197E+02 -.184E+02
   -.212E+03 0.933E+02 -.313E+03   0.211E+03 -.120E+03 0.328E+03   0.706E+00 0.269E+02 -.144E+02
   0.345E+03 -.371E+03 0.164E+03   -.366E+03 0.388E+03 -.172E+03   0.207E+02 -.172E+02 0.820E+01
   0.184E+03 -.434E+03 0.484E+02   -.192E+03 0.456E+03 -.513E+02   0.806E+01 -.219E+02 0.292E+01
   0.642E+02 0.191E+03 -.199E+03   -.597E+02 -.194E+03 0.194E+03   -.455E+01 0.279E+01 0.497E+01
   -.215E+03 0.731E+00 -.210E+03   0.221E+03 -.116E+01 0.206E+03   -.597E+01 0.440E+00 0.406E+01
   -.113E+02 0.151E+03 -.988E+02   0.897E+01 -.146E+03 0.728E+02   0.235E+01 -.462E+01 0.260E+02
   0.309E+03 0.239E+03 -.660E+02   -.330E+03 -.254E+03 0.441E+02   0.218E+02 0.150E+02 0.220E+02
   -.304E+03 -.368E+02 0.238E+02   0.318E+03 0.481E+02 -.504E+02   -.142E+02 -.113E+02 0.267E+02
   -.309E+03 -.437E+02 -.550E+02   0.325E+03 0.571E+02 0.266E+02   -.162E+02 -.134E+02 0.286E+02
   0.128E+03 -.253E+03 -.619E+02   -.136E+03 0.262E+03 0.345E+02   0.772E+01 -.885E+01 0.274E+02
   0.326E+03 0.383E+02 0.232E+02   -.343E+03 -.502E+02 0.485E+01   0.171E+02 0.119E+02 -.281E+02
   -.117E+03 0.239E+03 0.255E+00   0.123E+03 -.250E+03 0.273E+02   -.562E+01 0.115E+02 -.276E+02
   0.119E+03 -.150E+03 0.179E+03   -.121E+03 0.155E+03 -.176E+03   0.185E+01 -.547E+01 -.367E+01
   0.306E+03 0.399E+02 0.364E+02   -.336E+03 -.496E+02 -.416E+02   0.303E+02 0.972E+01 0.519E+01
   -.311E+03 0.382E+03 -.631E+02   0.326E+03 -.401E+03 0.704E+02   -.158E+02 0.188E+02 -.726E+01
   -.174E+03 0.472E+03 -.660E+02   0.181E+03 -.496E+03 0.720E+02   -.646E+01 0.237E+02 -.599E+01
   -.188E+03 -.193E+03 0.657E+02   0.200E+03 0.194E+03 -.406E+02   -.121E+02 -.142E+01 -.253E+02
   -.268E+03 -.278E+03 0.164E+03   0.288E+03 0.290E+03 -.144E+03   -.206E+02 -.129E+02 -.201E+02
   0.447E+02 -.182E+02 -.115E+03   -.541E+02 0.743E+01 0.119E+03   0.934E+01 0.108E+02 -.323E+01
 -----------------------------------------------------------------------------------------------
   0.524E+01 0.896E+01 0.700E+01   -.391E-12 0.933E-12 -.227E-12   -.437E+01 -.863E+01 -.747E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.99389      1.50383      4.34233        -0.056751     -0.023541     -0.005231
     -1.38502      5.18223      7.61834         0.018704      0.002178     -0.013559
     12.13331      2.88514      1.45030         0.008780     -0.006938      0.010703
      3.11278      7.80686      7.75640        -0.018548     -0.009573     -0.000313
      3.95543      3.93821      6.14525        -0.027607      0.004328      0.013360
     -1.29431     10.42000     10.77029         0.007267     -0.000523     -0.003424
      8.45705      6.69209      3.08545        -0.000164     -0.020144     -0.011068
      8.35864      1.47389      3.09621         0.007514     -0.003309     -0.009128
      8.58847      9.01231     12.66778        -0.004036      0.007603     -0.009748
     -3.80279     11.45454     12.55313        -0.002086      0.007095     -0.003096
      5.52906      8.81139     12.50492        -0.002236      0.004280     -0.013418
      8.50573      9.23639      1.65603         0.006363      0.005555      0.011281
      1.62722      2.83646      1.54243         0.003478      0.002523     -0.000695
     -1.40117      2.60523     12.46523         0.007269     -0.010413     -0.000815
      9.84781      4.15715      3.21695         0.000987      0.004385      0.021226
      5.40587      1.36965      2.95939         0.009549     -0.036572     -0.023765
      1.63957      5.07617     10.86995         0.009225      0.006955     -0.003356
      8.56283      1.25514      6.13265         0.014022     -0.013154      0.004108
     -1.38182     10.55070      7.70923         0.008816     -0.009289     -0.002239
      5.47365      6.77359      3.08792        -0.006213     -0.001890     -0.009064
      1.73362     10.56612     10.87316        -0.003393     -0.023878      0.014943
     -2.72598      7.81843     10.68511        -0.001843     -0.004205      0.002715
      8.47893      6.49174      6.27562         0.028472     -0.001055      0.004054
     -1.44065      5.05985     10.78255        -0.011162      0.009885      0.009074
      5.49193      1.40139      6.20053        -0.015094     -0.010301     -0.017906
      5.45897      6.56805      6.34515         0.008678     -0.014492      0.050685
     -2.91016      7.76282      7.53670         0.029623      0.032141     -0.026121
      3.88092      4.12901      2.98449         0.004257     -0.037873     -0.011154
      3.14932      7.79436     10.93275        -0.013419     -0.023653     -0.004786
     10.08016      4.01447      6.35695         0.000634     -0.001352      0.006554
      2.96585      0.09182      1.79546         0.002149      0.006319      0.006312
      1.62840      5.15144      7.62585         0.012572      0.001799     -0.041913
      1.75272     10.43799      7.66318         0.012669     -0.009251      0.018707
      1.84593      2.58092     12.50475        -0.003902     -0.000104     -0.002818
      5.27592      9.28508      1.51342        -0.018492      0.009605     -0.004127
      4.21377     11.67533     12.24684         0.034766      0.004859      0.015312
     10.75096      0.26952      1.35380         0.043891      0.013296     -0.000604
     11.99127      1.13320      1.39552         0.005989     -0.000140     -0.003197
     -1.31287      8.79164     10.58801        -0.001885     -0.007707     -0.003966
     -0.02033      5.29313     11.27995         0.009998     -0.001096      0.007740
     -1.87315      6.61777      7.07048        -0.014152      0.011551     -0.017299
      2.12357      6.57852      7.25831        -0.001630     -0.005329     -0.005049
      6.91404      1.62810      6.69969        -0.002021      0.002602      0.003181
      5.03891     10.44271     12.00949        -0.003894      0.007328     -0.003890
      6.71385      9.67927      1.63112         0.025508      0.005849      0.008854
     -5.18662     10.44172     12.57612        -0.000081      0.002460      0.001312
      8.51652      3.04611      3.22323        -0.010070      0.014244     -0.009282
      4.84753      5.18196      6.74838        -0.000735     -0.011476      0.010319
      4.73218      2.96729      2.51837        -0.012294      0.025983     -0.016641
      2.35181      8.98683     11.38058        -0.005161     -0.001009      0.019874
      0.31243     10.21443      7.27492        -0.030290     -0.003682     -0.008870
      9.15530      5.03117      7.03215         0.005125     -0.003820      0.013835
      0.32202      2.52677     12.38908        -0.000974     -0.002852     -0.004158
      2.14414      1.33163      2.31728         0.008503     -0.014772      0.008608
      6.98642      6.54959      2.38944        -0.008871      0.004321     -0.003024
     11.20838      3.29310      2.64191         0.017439      0.002187     -0.003979
     -2.40483     10.89108     11.79862        -0.010413     -0.000205      0.008795
     -1.93092      3.68030     11.17058         0.003794     -0.021418     -0.007965
     -2.22400      3.92747      7.05968        -0.012027     -0.010233     -0.003061
      4.57219      7.60504      7.10716         0.007799     -0.001552      0.010135
      4.86601      0.13621      6.73005         0.005288      0.002215     -0.020121
      4.56304      7.78926     11.43822        -0.010566     -0.006436      0.000071
      4.77764      8.31382      2.56675         0.002303     -0.013004      0.021086
      4.29350      0.10350      2.55633         0.008736      0.011552     -0.000739
     -4.15340      7.60006      6.68244        -0.011154     -0.000027     -0.005341
      2.36052      3.72669     11.61206        -0.000131     -0.013577     -0.004595
      2.43693      4.03329      2.55042         0.001760     -0.001935     -0.005550
      2.92512     11.71210     11.46695        -0.017926      0.000190     -0.005631
      8.88735      8.23235      2.98243         0.001216      0.009819      0.011658
      2.40111     11.61453      6.98021        -0.008136      0.004457      0.007230
      2.46407      4.14112      6.82551         0.008584      0.007048     -0.006820
     -4.09621      8.27990     11.51393        -0.002189     -0.000855     -0.001438
      9.54922      0.82033      2.04967        -0.020622      0.033322      0.028975
     -0.04197      2.94896      1.65838         0.009415      0.015593      0.018350
      0.15939     10.88832     11.30894        -0.007286     -0.003621      0.019482
     -2.35939      6.15084     11.21108        -0.002136      0.001340      0.003852
      0.19049      5.02042      7.10256        -0.015444      0.003951     -0.009310
      2.52423      9.15385      7.13309         0.000324      0.012446     -0.003454
      4.62033      2.61174      6.75836        -0.006537     -0.007267     -0.001073
      7.12600      8.41400     12.31149        -0.007445     -0.002937      0.002797
      4.38476     10.60669      1.86096         0.008047      0.020152      0.007511
      2.45940      1.30664     11.99855         0.002640     -0.009637     -0.016837
      9.52969      5.66166      2.48892        -0.007574      0.028899     -0.012099
      6.82909      6.68730      6.94148        -0.014092     -0.002218      0.015670
      6.98310      1.05339      2.40778         0.007894      0.011110     -0.005834
     -2.23256      9.07943      7.23617        -0.020230     -0.030833      0.002422
      2.46055      6.51036     11.31135         0.009947      0.007813      0.004594
      4.41594      5.47741      2.58756         0.021756      0.027257     -0.008455
     11.69502      1.19797     12.15489        -0.011917     -0.000386     -0.005670
     -4.51430     10.59737      2.02696         0.010088      0.003346      0.009231
      9.60092      2.59618      6.59560         0.003834      0.024613      0.010165
     11.68892      3.21510     14.04434         0.010573      0.018867     -0.017480
     -1.54889     11.06881      9.29761         0.010128      0.009032     -0.005394
     -1.32167      5.07717      9.20836         0.011380      0.015080     -0.016062
      3.22351      7.79071      9.34497        -0.011315      0.003487      0.025470
      5.42256      1.50710      4.70526         0.001979      0.006305      0.006145
      4.83799      8.86475      0.12201         0.001228      0.011855      0.015221
      3.22124      0.29690      0.32467        -0.005753     -0.001808      0.000901
     10.36281      4.36367      4.93240        -0.013645     -0.005054     -0.001133
      5.29290      6.80216      4.87724        -0.004871      0.004394     -0.053320
     -3.20866      7.49577      8.98155         0.004906     -0.014149      0.020536
      1.74344      4.90781      9.09409        -0.007327     -0.001202      0.023548
      3.89145      4.12899      4.57372         0.009526     -0.016307      0.002659
      3.69206     11.60003     13.78107         0.013711     -0.001526      0.003479
     -4.75228      8.48558      0.06678         0.002814     -0.003745      0.025503
      8.62113      0.75255      4.50857        -0.002550      0.021332     -0.032150
      2.00468     10.48486      9.14494        -0.019915     -0.011197     -0.032707
      2.24979      2.89898     13.94748         0.003204     -0.008153     -0.008924
      8.20126      6.28155      4.64351        -0.006916     -0.012131      0.020623
 -----------------------------------------------------------------------------------
    total drift:                                0.872913      0.332273     -0.470691


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.13345542 eV

  energy  without entropy=    -1003.13345542  energy(sigma->0) =    -1003.13345542
 
 d Force = 0.6911055E-04[ 0.803E-04, 0.579E-04]  d Energy = 0.3480946E-04 0.343E-04
 d Force = 0.6123784E+00[ 0.612E+00, 0.612E+00]  d Ewald  = 0.7604944E+00-0.148E+00


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


    POTLOK:  cpu time      2.2265: real time      2.2326


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


 stress matrix after NEB project (eV)
      0.18491     -0.01570      0.05600
     -0.01640      0.07809     -0.06801
      0.05556     -0.06584     -0.00670
  FORCES: max atom, RMS     0.061662    0.023643
  FORCE total and by dimension    0.246844    0.056751
  Stress total and by dimension    0.236715    0.184910


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


    WAVPRE:  cpu time      0.0164: 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   :      44224.66 KBytes
  max/ min on nodes  :       1692.15        958.42

    ORTHCH:  cpu time      0.1571: real time      0.1574
    POTLOK:  cpu time      2.2021: real time      2.2079
    EDDIAG:  cpu time      0.4979: real time      0.4994
     LOOP+:  cpu time    102.2506: real time    104.6557


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      2.5919: real time      2.5980
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5987: real time      2.6048

 eigenvalue-minimisations  :  2950
 total energy-change (2. order) : 0.6411917E-03  (-0.1364588E-01)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1546343 magnetization       0.0362783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63973.28500473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75988808
  PAW double counting   =     84682.72628006   -92116.80199409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.90371543
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13281430 eV

  energy without entropy =    -1003.13281430  energy(sigma->0) =    -1003.13281430


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




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


    TRIAL :  cpu time      2.8425: real time      2.8492
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8438: real time      2.8507

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.5459545E-03  (-0.5459546E-03)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1546343 magnetization       0.0362783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63973.28500473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75988808
  PAW double counting   =     84682.72628006   -92116.80199409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.90426139
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13336026 eV

  energy without entropy =    -1003.13336026  energy(sigma->0) =    -1003.13336026


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




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


    TRIAL :  cpu time      3.1537: real time      3.1612
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1548: real time      3.1625

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.3692634E-04  (-0.3692763E-04)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1546343 magnetization       0.0362783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63973.28500473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75988808
  PAW double counting   =     84682.72628006   -92116.80199409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.90429831
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13339718 eV

  energy without entropy =    -1003.13339718  energy(sigma->0) =    -1003.13339718


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




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


    TRIAL :  cpu time      3.1048: real time      3.1121
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1057: real time      3.1135

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.4309579E-05  (-0.4309114E-05)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1546343 magnetization       0.0362783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63973.28500473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75988808
  PAW double counting   =     84682.72628006   -92116.80199409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.90430262
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13340149 eV

  energy without entropy =    -1003.13340149  energy(sigma->0) =    -1003.13340149


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    TRIAL :  cpu time      2.9893: real time      2.9963
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      3.1308: real time      3.1385

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) :-0.3403402E-06  (-0.3393922E-06)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1551436 magnetization       0.0363682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63973.28500473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75988808
  PAW double counting   =     84682.72628006   -92116.80199409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.90430296
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13340183 eV

  energy without entropy =    -1003.13340183  energy(sigma->0) =    -1003.13340183


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4833: real time      0.4845
    SETDIJ:  cpu time      1.7693: real time      1.7734
    TRIAL :  cpu time      1.6843: real time      1.6888
    CORREC:  cpu time      3.0338: real time      3.0427
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.1101: real time      7.1292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1033361E-03  (-0.5202812E-05)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1556754 magnetization       0.0363798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63971.40026849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66113700
  PAW double counting   =     84686.08932850   -92120.21937949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.63584782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13329850 eV

  energy without entropy =    -1003.13329850  energy(sigma->0) =    -1003.13329850


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4352: real time      0.4365
    SETDIJ:  cpu time      1.7713: real time      1.7763
    TRIAL :  cpu time      1.6778: real time      1.6829
    CORREC:  cpu time      2.5887: real time      2.5961
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      6.6106: real time      6.6297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4286034E-05  ( 0.2734982E-04)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1559409 magnetization       0.0363897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63971.53666832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66730477
  PAW double counting   =     84686.14507100   -92120.32304366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.45769838
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13330278 eV

  energy without entropy =    -1003.13330278  energy(sigma->0) =    -1003.13330278


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




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


    POTLOK:  cpu time      0.4372: real time      0.4385
    SETDIJ:  cpu time      1.7888: real time      1.7938
    TRIAL :  cpu time      1.7499: real time      1.7551
    CORREC:  cpu time      3.0969: real time      3.1058
    CHARGE:  cpu time      0.1407: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      7.2144: real time      7.2357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1185852E-04  (-0.5263346E-05)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1554468 magnetization       0.0363699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63971.72841063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67866614
  PAW double counting   =     84685.91181353   -92120.09194067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.27517481
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13331464 eV

  energy without entropy =    -1003.13331464  energy(sigma->0) =    -1003.13331464


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5049: real time      0.5063
    SETDIJ:  cpu time      1.7756: real time      1.7807
    TRIAL :  cpu time      1.6939: real time      1.6991
    CORREC:  cpu time      3.0838: real time      3.0927
    CHARGE:  cpu time      0.1488: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.2079: real time      7.2293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6031347E-05  (-0.4811157E-05)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1559836 magnetization       0.0363767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63971.66361933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67791279
  PAW double counting   =     84685.62487869   -92119.73361984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.41060479
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13332067 eV

  energy without entropy =    -1003.13332067  energy(sigma->0) =    -1003.13332067


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5124: real time      0.5137
    SETDIJ:  cpu time      1.8479: real time      1.8542
    TRIAL :  cpu time      1.6907: real time      1.6950
    CORREC:  cpu time      3.0566: real time      3.0652
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2459: real time      7.2673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3346053E-05  (-0.1878987E-05)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1563420 magnetization       0.0363777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63971.77510765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68266838
  PAW double counting   =     84685.69668906   -92119.85198383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.25732178
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13332402 eV

  energy without entropy =    -1003.13332402  energy(sigma->0) =    -1003.13332402


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4374: real time      0.4386
    SETDIJ:  cpu time      1.7735: real time      1.7781
    TRIAL :  cpu time      1.6801: real time      1.6851
    CORREC:  cpu time      3.0436: real time      3.0522
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.0720: real time      7.0923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1816326E-05  (-0.4033051E-05)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1557865 magnetization       0.0363698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63971.87575949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68796202
  PAW double counting   =     84685.63395250   -92119.80682970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.14438297
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13332583 eV

  energy without entropy =    -1003.13332583  energy(sigma->0) =    -1003.13332583


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4347: real time      0.4360
    SETDIJ:  cpu time      1.7713: real time      1.7760
    TRIAL :  cpu time      1.7800: real time      1.7851
    CORREC:  cpu time      3.1085: real time      3.1172
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.2314: real time      7.2518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3297508E-05  (-0.3598972E-05)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1561999 magnetization       0.0363706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63971.80862807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68672994
  PAW double counting   =     84685.38278231   -92119.48693785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.27900727
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13332913 eV

  energy without entropy =    -1003.13332913  energy(sigma->0) =    -1003.13332913


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4330: real time      0.4367
    SETDIJ:  cpu time      1.7712: real time      1.7759
    TRIAL :  cpu time      1.7165: real time      1.7214
    CORREC:  cpu time      3.1047: real time      3.1133
    CHARGE:  cpu time      0.1672: real time      0.1678
    --------------------------------------------
      LOOP:  cpu time      7.1935: real time      7.2164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1636799E-05  (-0.4576586E-06)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1563044 magnetization       0.0363702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63971.89658579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69040383
  PAW double counting   =     84685.44786795   -92119.58958854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.15716002
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13333077 eV

  energy without entropy =    -1003.13333077  energy(sigma->0) =    -1003.13333077


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4755: real time      0.4768
    SETDIJ:  cpu time      1.8006: real time      1.8055
    TRIAL :  cpu time      1.7649: real time      1.7699
    CORREC:  cpu time      3.0697: real time      3.0782
    CHARGE:  cpu time      0.1363: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.2478: real time      7.2685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2435991E-06  (-0.6445519E-06)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1563063 magnetization       0.0363687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63971.92556814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69177295
  PAW double counting   =     84685.44825064   -92119.59796880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.12154898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13333053 eV

  energy without entropy =    -1003.13333053  energy(sigma->0) =    -1003.13333053


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4354: real time      0.4364
    SETDIJ:  cpu time      1.7905: real time      1.7954
    TRIAL :  cpu time      1.6863: real time      1.6913
    CORREC:  cpu time      3.0418: real time      3.0503
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.0917: real time      7.1118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3836612E-06  (-0.5163672E-06)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1563248 magnetization       0.0363673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63971.94526511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69303755
  PAW double counting   =     84685.40456078   -92119.55047336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.10692256
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13333091 eV

  energy without entropy =    -1003.13333091  energy(sigma->0) =    -1003.13333091


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




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4358: real time      0.4369
    SETDIJ:  cpu time      1.7709: real time      1.7757
    TRIAL :  cpu time      1.7602: real time      1.7655
    CORREC:  cpu time      3.1174: real time      3.1261
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.2218: real time      7.2421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1378648E-06  (-0.7589327E-06)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1563283 magnetization       0.0363654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63971.96530737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69421248
  PAW double counting   =     84685.37480381   -92119.51966203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.08910975
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13333105 eV

  energy without entropy =    -1003.13333105  energy(sigma->0) =    -1003.13333105


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




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4353: real time      0.4365
    SETDIJ:  cpu time      1.7712: real time      1.7759
    TRIAL :  cpu time      1.7616: real time      1.7667
    CORREC:  cpu time      3.0601: real time      3.0686
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.1661: real time      7.1865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7460912E-06  (-0.2419587E-05)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1563400 magnetization       0.0363573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63971.99171843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69581514
  PAW double counting   =     84685.32807728   -92119.46962614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.06761144
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13333179 eV

  energy without entropy =    -1003.13333179  energy(sigma->0) =    -1003.13333179


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




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4600: real time      0.4615
    SETDIJ:  cpu time      1.8528: real time      1.8576
    TRIAL :  cpu time      1.8074: real time      1.8127
    CORREC:  cpu time      2.6570: real time      2.6646
    CHARGE:  cpu time      0.1435: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      6.9213: real time      6.9428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4413159E-05  ( 0.3460067E-06)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1562549 magnetization       0.0363572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63972.08275663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70114508
  PAW double counting   =     84685.18987573   -92119.32365888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.98967331
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13333621 eV

  energy without entropy =    -1003.13333621  energy(sigma->0) =    -1003.13333621


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




--------------------------------------- Iteration      8(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4370: real time      0.4381
    SETDIJ:  cpu time      1.7671: real time      1.7716
    TRIAL :  cpu time      1.6786: real time      1.6833
    CORREC:  cpu time      3.0189: real time      3.0274
    CHARGE:  cpu time      0.1362: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.0388: real time      7.0582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2029934E-05  (-0.1576407E-05)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1563518 magnetization       0.0363426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63972.09184745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70186268
  PAW double counting   =     84685.14687346   -92119.27299666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.98896207
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13333824 eV

  energy without entropy =    -1003.13333824  energy(sigma->0) =    -1003.13333824


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




--------------------------------------- Iteration      8(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4331: real time      0.4345
    SETDIJ:  cpu time      1.7814: real time      1.7861
    TRIAL :  cpu time      1.6750: real time      1.6797
    CORREC:  cpu time      3.0508: real time      3.0593
    CHARGE:  cpu time      0.1482: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.0895: real time      7.1099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1429144E-05  (-0.5751416E-05)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1556766 magnetization       0.0363333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63972.18071533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70628320
  PAW double counting   =     84685.10233311   -92119.24083727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.89213517
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13333967 eV

  energy without entropy =    -1003.13333967  energy(sigma->0) =    -1003.13333967


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




--------------------------------------- Iteration      8(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4370: real time      0.4382
    SETDIJ:  cpu time      1.7757: real time      1.7804
    TRIAL :  cpu time      1.6820: real time      1.6868
    CORREC:  cpu time      3.1336: real time      3.1427
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.1685: real time      7.1890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6867034E-05  (-0.3104901E-05)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1552839 magnetization       0.0363207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63972.30070073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71421987
  PAW double counting   =     84684.73561963   -92118.82212663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.83209048
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13334653 eV

  energy without entropy =    -1003.13334653  energy(sigma->0) =    -1003.13334653


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




--------------------------------------- Iteration      8(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4405: real time      0.4417
    SETDIJ:  cpu time      1.7634: real time      1.7682
    TRIAL :  cpu time      1.7690: real time      1.7740
    CORREC:  cpu time      3.2123: real time      3.2224
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.3226: real time      7.3443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3446752E-05  (-0.1587189E-05)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1551354 magnetization       0.0363043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63972.40345164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72032150
  PAW double counting   =     84684.51410208   -92118.57672391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.75932981
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13334998 eV

  energy without entropy =    -1003.13334998  energy(sigma->0) =    -1003.13334998


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




--------------------------------------- Iteration      8(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4353: real time      0.4366
    SETDIJ:  cpu time      1.7731: real time      1.7779
    TRIAL :  cpu time      1.7315: real time      1.7370
    CORREC:  cpu time      3.0326: real time      3.0413
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.1101: real time      7.1312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1274500E-05  (-0.1021515E-05)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1550264 magnetization       0.0363074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63972.51735516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72596393
  PAW double counting   =     84684.41841961   -92118.48710082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.64501060
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13335125 eV

  energy without entropy =    -1003.13335125  energy(sigma->0) =    -1003.13335125


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




--------------------------------------- Iteration      8(  24)  ---------------------------------------


    POTLOK:  cpu time      0.5963: real time      0.5982
    SETDIJ:  cpu time      1.7780: real time      1.7828
    TRIAL :  cpu time      1.6782: real time      1.6832
    CORREC:  cpu time      3.0979: real time      3.1069
    CHARGE:  cpu time      0.1430: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      7.2942: real time      7.3159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1148248E-05  (-0.5570034E-06)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1547317 magnetization       0.0363159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63972.49611992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72497882
  PAW double counting   =     84684.41090803   -92118.47203421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.67281692
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13335240 eV

  energy without entropy =    -1003.13335240  energy(sigma->0) =    -1003.13335240


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




--------------------------------------- Iteration      8(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4957: real time      0.4971
    SETDIJ:  cpu time      1.7841: real time      1.7890
    TRIAL :  cpu time      1.7017: real time      1.7066
    CORREC:  cpu time      3.0395: real time      3.0480
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.1594: real time      7.1797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3750320E-06  (-0.4798322E-06)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1547821 magnetization       0.0363137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63972.43688342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72192045
  PAW double counting   =     84684.42215681   -92118.46860941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.74366902
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13335278 eV

  energy without entropy =    -1003.13335278  energy(sigma->0) =    -1003.13335278


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




--------------------------------------- Iteration      8(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4342: real time      0.4354
    SETDIJ:  cpu time      1.7791: real time      1.7840
    TRIAL :  cpu time      1.7427: real time      1.7477
    CORREC:  cpu time      3.2007: real time      3.2102
    CHARGE:  cpu time      0.1427: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.3002: real time      7.3215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4596513E-06  (-0.2815414E-06)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1548058 magnetization       0.0363117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63972.44602822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72214565
  PAW double counting   =     84684.44603464   -92118.49968019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.72755693
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13335324 eV

  energy without entropy =    -1003.13335324  energy(sigma->0) =    -1003.13335324


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




--------------------------------------- Iteration      8(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4747: real time      0.4761
    SETDIJ:  cpu time      1.8129: real time      1.8177
    TRIAL :  cpu time      1.7113: real time      1.7164
    CORREC:  cpu time      2.5758: real time      2.5829
    CHARGE:  cpu time      0.1391: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      6.7147: real time      6.7337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2889283E-06  ( 0.6648893E-07)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1546984 magnetization       0.0363140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63972.44834022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72178145
  PAW double counting   =     84684.49540815   -92118.55934953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.71458518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13335353 eV

  energy without entropy =    -1003.13335353  energy(sigma->0) =    -1003.13335353


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




--------------------------------------- Iteration      8(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4359: real time      0.4371
    SETDIJ:  cpu time      1.7642: real time      1.7690
    TRIAL :  cpu time      1.6749: real time      1.6797
    CORREC:  cpu time      2.5792: real time      2.5861
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      6.5917: real time      6.6103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1201479E-05  ( 0.1330372E-06)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1544511 magnetization       0.0363215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63972.42450944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72015270
  PAW double counting   =     84684.54071816   -92118.60679204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.73465591
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13335473 eV

  energy without entropy =    -1003.13335473  energy(sigma->0) =    -1003.13335473


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




--------------------------------------- Iteration      8(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4358: real time      0.4373
    SETDIJ:  cpu time      1.7701: real time      1.7749
    TRIAL :  cpu time      1.8168: real time      1.8219
    CORREC:  cpu time      2.6475: real time      2.6548
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      6.8081: real time      6.8273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2363668E-05  ( 0.2778244E-07)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1543730 magnetization       0.0363242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63972.37332801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71734348
  PAW double counting   =     84684.56696823   -92118.62391177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.79216083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13335709 eV

  energy without entropy =    -1003.13335709  energy(sigma->0) =    -1003.13335709


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




--------------------------------------- Iteration      8(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4770: real time      0.4783
    SETDIJ:  cpu time      1.7882: real time      1.7930
    TRIAL :  cpu time      1.6998: real time      1.7048
    CORREC:  cpu time      2.6143: real time      2.6215
    CHARGE:  cpu time      0.1458: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      6.7259: real time      6.7450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6445043E-06  ( 0.2930338E-07)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1543653 magnetization       0.0363245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63972.35730958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71650728
  PAW double counting   =     84684.56973934   -92118.62314432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.81088225
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13335774 eV

  energy without entropy =    -1003.13335774  energy(sigma->0) =    -1003.13335774


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




--------------------------------------- Iteration      8(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4602: real time      0.4613
    SETDIJ:  cpu time      2.0297: real time      2.0352
    TRIAL :  cpu time      1.7463: real time      1.7514
    CORREC:  cpu time      3.0456: real time      3.0541
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.4197: real time      7.4407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1879816E-06  (-0.5199518E-08)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1543694 magnetization       0.0363243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63972.35564253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71637389
  PAW double counting   =     84684.57300621   -92118.62708957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.81173773
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13335792 eV

  energy without entropy =    -1003.13335792  energy(sigma->0) =    -1003.13335792


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




--------------------------------------- Iteration      8(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4343: real time      0.4357
    SETDIJ:  cpu time      1.7704: real time      1.7751
    TRIAL :  cpu time      1.6795: real time      1.6843
    CORREC:  cpu time      3.0395: real time      3.0480
    EDDIAG:  cpu time      0.4595: real time      0.4610
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.5207: real time      7.5421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1194712E-07  (-0.3241472E-08)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1543720 magnetization       0.0363242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65992753
  Ewald energy   TEWEN  =     -5703.56503733
  -Hartree energ DENC   =    -63972.35648702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71641399
  PAW double counting   =     84684.57294512   -92118.62729700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.81066480
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13335791 eV

  energy without entropy =    -1003.13335791  energy(sigma->0) =    -1003.13335791


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


  average scaling for gradient   0.5695


 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 -86.1896       2 -54.8540       3 -51.9009       4 -55.1839       5 -55.1017
       6 -50.7721       7 -50.6577       8 -52.1095       9 -50.3186      10-103.8430
      11-105.2123      12-104.0815      13-105.2195      14-105.4335      15-103.9663
      16-105.3592      17-106.3131      18-105.7178      19-105.4213      20-105.5158
      21-105.3489      22-104.2942      23-105.4959      24 -85.3685      25 -85.4572
      26 -86.3188      27 -85.2816      28 -85.4294      29 -85.6926      30 -85.2552
      31 -84.2812      32 -87.2386      33 -85.5399      34 -84.5007      35 -85.3671
      36 -85.5401      37 -86.3229      38-126.0939      39-122.9762      40-125.6341
      41-126.5668      42-127.7985      43-125.5043      44-125.4463      45-125.0666
      46-122.4075      47-123.4363      48-127.1523      49-125.4121      50-125.6307
      51-125.5546      52-125.3483      53-124.9407      54-125.2420      55-123.0788
      56-123.3545      57-122.6333      58-125.4213      59-126.5194      60-127.2342
      61-125.3817      62-125.5130      63-125.3891      64-124.6206      65-125.3390
      66-125.0750      67-125.3072      68-125.4712      69-122.6184      70-125.5220
      71-127.6202      72-122.5462      73-126.2858      74-123.8395      75-123.1395
      76-125.0398      77-127.6085      78-126.8526      79-126.7080      80-122.8518
      81-127.0188      82-124.3670      83-122.6101      84-125.9903      85-123.6864
      86-125.4142      87-125.8557      88-125.3810      89-125.5448      90-124.3843
      91-125.5203      92-123.7628      93-123.1297      94-126.7713      95-127.1290
      96-125.4683      97-125.4134      98-124.3605      99-124.9171     100-126.1332
     101-125.0486     102-126.9218     103-126.8624     104-127.1117     105-122.3843
     106-123.8976     107-125.6170     108-124.8339     109-123.3058
 
 
 
 E-fermi :   1.4121     XC(G=0):  -6.7454     alpha+bet : -6.1845

 Fermi energy:         1.4120555971

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1369      1.00000
      2    -141.0604      1.00000
      3    -140.8090      1.00000
      4    -138.0421      1.00000
      5    -137.8255      1.00000
      6    -136.7059      1.00000
      7    -136.5829      1.00000
      8    -136.2467      1.00000
      9    -113.5559      1.00000
     10    -107.1358      1.00000
     11    -106.5421      1.00000
     12    -106.3407      1.00000
     13    -106.3201      1.00000
     14    -106.2578      1.00000
     15    -106.2442      1.00000
     16    -106.1804      1.00000
     17    -106.1696      1.00000
     18    -106.0413      1.00000
     19    -106.0334      1.00000
     20    -105.1163      1.00000
     21    -104.9071      1.00000
     22    -104.7902      1.00000
     23    -104.6653      1.00000
     24     -95.3817      1.00000
     25     -95.3519      1.00000
     26     -95.3324      1.00000
     27     -95.3029      1.00000
     28     -95.2872      1.00000
     29     -95.2555      1.00000
     30     -95.0570      1.00000
     31     -95.0214      1.00000
     32     -95.0043      1.00000
     33     -92.3356      1.00000
     34     -92.2256      1.00000
     35     -92.2129      1.00000
     36     -92.1199      1.00000
     37     -92.0072      1.00000
     38     -91.9890      1.00000
     39     -90.9291      1.00000
     40     -90.9220      1.00000
     41     -90.9094      1.00000
     42     -90.8285      1.00000
     43     -90.7978      1.00000
     44     -90.7671      1.00000
     45     -90.4723      1.00000
     46     -90.4634      1.00000
     47     -90.4518      1.00000
     48     -69.5128      1.00000
     49     -69.4560      1.00000
     50     -69.4252      1.00000
     51     -66.9051      1.00000
     52     -66.8595      1.00000
     53     -66.8302      1.00000
     54     -66.2947      1.00000
     55     -66.2811      1.00000
     56     -66.2355      1.00000
     57     -66.1144      1.00000
     58     -66.0755      1.00000
     59     -66.0693      1.00000
     60     -66.0600      1.00000
     61     -66.0210      1.00000
     62     -66.0085      1.00000
     63     -66.0084      1.00000
     64     -66.0062      1.00000
     65     -66.0015      1.00000
     66     -65.9808      1.00000
     67     -65.9543      1.00000
     68     -65.9490      1.00000
     69     -65.9358      1.00000
     70     -65.9276      1.00000
     71     -65.9187      1.00000
     72     -65.9115      1.00000
     73     -65.8624      1.00000
     74     -65.8387      1.00000
     75     -65.8017      1.00000
     76     -65.7963      1.00000
     77     -65.7763      1.00000
     78     -65.7704      1.00000
     79     -65.7448      1.00000
     80     -65.7064      1.00000
     81     -64.8947      1.00000
     82     -64.8556      1.00000
     83     -64.7826      1.00000
     84     -64.6861      1.00000
     85     -64.6439      1.00000
     86     -64.5733      1.00000
     87     -64.5653      1.00000
     88     -64.5157      1.00000
     89     -64.4718      1.00000
     90     -64.4359      1.00000
     91     -64.4002      1.00000
     92     -64.3444      1.00000
     93     -26.5801      1.00000
     94     -25.9283      1.00000
     95     -25.7915      1.00000
     96     -25.3022      1.00000
     97     -25.0859      1.00000
     98     -25.0216      1.00000
     99     -24.9983      1.00000
    100     -24.8546      1.00000
    101     -24.7640      1.00000
    102     -24.7125      1.00000
    103     -24.5455      1.00000
    104     -24.4902      1.00000
    105     -24.3758      1.00000
    106     -24.2132      1.00000
    107     -23.8797      1.00000
    108     -23.8439      1.00000
    109     -23.7881      1.00000
    110     -23.6885      1.00000
    111     -23.4019      1.00000
    112     -23.2126      1.00000
    113     -23.1543      1.00000
    114     -23.1129      1.00000
    115     -23.0521      1.00000
    116     -23.0456      1.00000
    117     -23.0110      1.00000
    118     -22.9908      1.00000
    119     -22.8623      1.00000
    120     -22.7980      1.00000
    121     -22.7389      1.00000
    122     -22.6433      1.00000
    123     -22.5017      1.00000
    124     -22.3972      1.00000
    125     -22.2931      1.00000
    126     -22.2468      1.00000
    127     -22.2215      1.00000
    128     -22.1596      1.00000
    129     -22.1147      1.00000
    130     -22.1129      1.00000
    131     -22.0827      1.00000
    132     -22.0641      1.00000
    133     -22.0252      1.00000
    134     -21.9980      1.00000
    135     -21.9794      1.00000
    136     -21.9685      1.00000
    137     -21.9296      1.00000
    138     -21.8086      1.00000
    139     -21.7776      1.00000
    140     -21.7333      1.00000
    141     -21.5598      1.00000
    142     -21.4712      1.00000
    143     -21.3951      1.00000
    144     -21.2336      1.00000
    145     -21.1629      1.00000
    146     -21.0224      1.00000
    147     -20.8648      1.00000
    148     -20.7751      1.00000
    149     -20.4132      1.00000
    150     -20.3560      1.00000
    151     -20.0039      1.00000
    152     -19.9967      1.00000
    153     -19.9568      1.00000
    154     -19.8485      1.00000
    155     -19.5960      1.00000
    156     -19.3159      1.00000
    157     -19.2933      1.00000
    158     -19.1346      1.00000
    159     -19.0219      1.00000
    160     -18.9288      1.00000
    161     -18.8804      1.00000
    162     -18.8427      1.00000
    163     -18.6377      1.00000
    164     -18.4815      1.00000
    165     -15.0717      1.00000
    166     -14.3852      1.00000
    167     -14.0157      1.00000
    168     -13.8411      1.00000
    169     -13.3184      1.00000
    170     -12.8845      1.00000
    171     -12.8294      1.00000
    172     -12.6179      1.00000
    173     -12.4916      1.00000
    174     -12.3065      1.00000
    175     -12.0839      1.00000
    176     -11.9302      1.00000
    177     -11.6123      1.00000
    178     -11.5057      1.00000
    179     -11.3698      1.00000
    180     -11.3148      1.00000
    181     -11.0382      1.00000
    182     -10.9027      1.00000
    183     -10.8223      1.00000
    184     -10.6735      1.00000
    185     -10.6057      1.00000
    186     -10.4982      1.00000
    187     -10.3361      1.00000
    188     -10.2427      1.00000
    189     -10.1926      1.00000
    190     -10.0914      1.00000
    191      -9.9861      1.00000
    192      -9.8673      1.00000
    193      -9.8343      1.00000
    194      -9.6674      1.00000
    195      -9.5741      1.00000
    196      -9.5011      1.00000
    197      -9.3984      1.00000
    198      -9.3588      1.00000
    199      -9.3002      1.00000
    200      -9.1647      1.00000
    201      -9.0660      1.00000
    202      -8.9998      1.00000
    203      -8.9961      1.00000
    204      -8.9488      1.00000
    205      -8.8732      1.00000
    206      -8.8578      1.00000
    207      -8.8304      1.00000
    208      -8.7827      1.00000
    209      -8.7127      1.00000
    210      -8.6701      1.00000
    211      -8.6520      1.00000
    212      -8.5292      1.00000
    213      -8.4876      1.00000
    214      -8.4536      1.00000
    215      -8.3324      1.00000
    216      -8.2743      1.00000
    217      -8.2508      1.00000
    218      -8.1380      1.00000
    219      -8.0409      1.00000
    220      -8.0195      1.00000
    221      -7.9509      1.00000
    222      -7.8211      1.00000
    223      -7.7682      1.00000
    224      -7.7012      1.00000
    225      -7.6933      1.00000
    226      -7.6456      1.00000
    227      -7.5963      1.00000
    228      -7.5341      1.00000
    229      -7.4814      1.00000
    230      -7.4403      1.00000
    231      -7.4123      1.00000
    232      -7.3873      1.00000
    233      -7.3420      1.00000
    234      -7.2856      1.00000
    235      -7.0918      1.00000
    236      -7.0247      1.00000
    237      -6.9634      1.00000
    238      -6.9165      1.00000
    239      -6.8601      1.00000
    240      -6.7703      1.00000
    241      -6.7239      1.00000
    242      -6.6666      1.00000
    243      -6.6074      1.00000
    244      -6.5862      1.00000
    245      -6.5237      1.00000
    246      -6.5139      1.00000
    247      -6.4499      1.00000
    248      -6.4237      1.00000
    249      -6.3826      1.00000
    250      -6.3489      1.00000
    251      -6.3083      1.00000
    252      -6.2817      1.00000
    253      -6.2521      1.00000
    254      -6.2209      1.00000
    255      -6.2095      1.00000
    256      -6.1666      1.00000
    257      -6.1380      1.00000
    258      -6.1185      1.00000
    259      -6.0672      1.00000
    260      -6.0332      1.00000
    261      -6.0144      1.00000
    262      -5.9941      1.00000
    263      -5.9587      1.00000
    264      -5.9316      1.00000
    265      -5.9128      1.00000
    266      -5.8772      1.00000
    267      -5.8653      1.00000
    268      -5.8245      1.00000
    269      -5.8143      1.00000
    270      -5.8081      1.00000
    271      -5.7803      1.00000
    272      -5.7357      1.00000
    273      -5.6941      1.00000
    274      -5.6439      1.00000
    275      -5.6263      1.00000
    276      -5.6048      1.00000
    277      -5.6017      1.00000
    278      -5.5935      1.00000
    279      -5.5731      1.00000
    280      -5.5349      1.00000
    281      -5.5175      1.00000
    282      -5.4854      1.00000
    283      -5.4489      1.00000
    284      -5.4303      1.00000
    285      -5.4127      1.00000
    286      -5.3797      1.00000
    287      -5.3525      1.00000
    288      -5.3351      1.00000
    289      -5.3138      1.00000
    290      -5.2970      1.00000
    291      -5.2491      1.00000
    292      -5.2318      1.00000
    293      -5.2173      1.00000
    294      -5.1772      1.00000
    295      -5.1317      1.00000
    296      -5.1038      1.00000
    297      -5.0649      1.00000
    298      -5.0403      1.00000
    299      -5.0202      1.00000
    300      -4.9839      1.00000
    301      -4.9180      1.00000
    302      -4.8966      1.00000
    303      -4.8430      1.00000
    304      -4.8154      1.00000
    305      -4.7605      1.00000
    306      -4.7392      1.00000
    307      -4.6978      1.00000
    308      -4.6650      1.00000
    309      -4.6239      1.00000
    310      -4.5888      1.00000
    311      -4.5577      1.00000
    312      -4.5225      1.00000
    313      -4.4705      1.00000
    314      -4.4655      1.00000
    315      -4.3842      1.00000
    316      -4.3668      1.00000
    317      -4.3252      1.00000
    318      -4.3124      1.00000
    319      -4.2617      1.00000
    320      -4.2536      1.00000
    321      -4.2324      1.00000
    322      -4.2233      1.00000
    323      -4.1240      1.00000
    324      -4.0693      1.00000
    325      -4.0628      1.00000
    326      -4.0407      1.00000
    327      -4.0206      1.00000
    328      -3.9532      1.00000
    329      -3.9235      1.00000
    330      -3.9104      1.00000
    331      -3.8987      1.00000
    332      -3.8756      1.00000
    333      -3.8452      1.00000
    334      -3.8074      1.00000
    335      -3.7553      1.00000
    336      -3.7466      1.00000
    337      -3.7225      1.00000
    338      -3.7173      1.00000
    339      -3.7051      1.00000
    340      -3.6633      1.00000
    341      -3.6484      1.00000
    342      -3.5902      1.00000
    343      -3.5494      1.00000
    344      -3.5353      1.00000
    345      -3.4560      1.00000
    346      -3.3705      1.00000
    347      -3.3286      1.00000
    348      -3.3036      1.00000
    349      -3.2733      1.00000
    350      -3.2469      1.00000
    351      -3.2199      1.00000
    352      -3.1754      1.00000
    353      -3.1650      1.00000
    354      -3.0872      1.00000
    355      -3.0617      1.00000
    356      -3.0097      1.00000
    357      -2.9437      1.00000
    358      -2.9284      1.00000
    359      -2.8919      1.00000
    360      -2.8501      1.00000
    361      -2.8265      1.00000
    362      -2.7943      1.00000
    363      -2.7634      1.00000
    364      -2.6990      1.00000
    365      -2.6313      1.00000
    366      -2.5370      1.00000
    367      -2.5068      1.00000
    368      -2.4280      1.00000
    369      -2.3650      1.00000
    370      -2.2948      1.00000
    371      -2.1912      1.00000
    372      -1.9202      1.00000
    373      -1.8239      1.00000
    374      -1.8222      1.00000
    375      -1.7155      1.00000
    376      -1.6627      1.00000
    377      -1.5297      1.00000
    378      -1.4913      1.00000
    379      -1.3627      1.00000
    380      -1.1114      1.00000
    381      -0.1210      1.00000
    382      -0.1048      1.00000
    383      -0.0864      1.00000
    384      -0.0718      1.00000
    385      -0.0322      1.00000
    386       0.8973      1.00000
    387       3.1523      0.00000
    388       4.0726      0.00000
    389       4.1436      0.00000
    390       4.4181      0.00000
    391       4.4539      0.00000
    392       4.5040      0.00000
    393       4.7631      0.00000
    394       4.8222      0.00000
    395       4.9352      0.00000
    396       5.0930      0.00000
    397       5.1335      0.00000
    398       5.2449      0.00000
    399       5.2559      0.00000
    400       5.4082      0.00000
    401       5.4595      0.00000
    402       5.4771      0.00000
    403       5.5766      0.00000
    404       5.6323      0.00000
    405       5.6906      0.00000
    406       5.7258      0.00000
    407       5.7593      0.00000
    408       5.7832      0.00000
    409       5.9242      0.00000
    410       5.9684      0.00000
    411       6.0126      0.00000
    412       6.0283      0.00000
    413       6.0436      0.00000
    414       6.1001      0.00000
    415       6.1484      0.00000
    416       6.2009      0.00000
    417       6.2377      0.00000
    418       6.3030      0.00000
    419       6.3631      0.00000
    420       6.3994      0.00000
    421       6.4312      0.00000
    422       6.5157      0.00000
    423       6.5349      0.00000
    424       6.5403      0.00000
    425       6.6455      0.00000
    426       6.7170      0.00000
    427       6.7549      0.00000
    428       6.7720      0.00000
    429       6.8093      0.00000
    430       6.8689      0.00000
    431       6.9169      0.00000
    432       6.9355      0.00000
    433       6.9561      0.00000
    434       7.0303      0.00000
    435       7.0433      0.00000
    436       7.0685      0.00000
    437       7.1004      0.00000
    438       7.1463      0.00000
    439       7.1846      0.00000
    440       7.2156      0.00000
    441       7.2419      0.00000
    442       7.2842      0.00000
    443       7.3170      0.00000
    444       7.3595      0.00000
    445       7.4011      0.00000
    446       7.4443      0.00000
    447       7.4491      0.00000
    448       7.4693      0.00000
    449       7.4952      0.00000
    450       7.5395      0.00000
    451       7.5797      0.00000
    452       7.5870      0.00000
    453       7.6313      0.00000
    454       7.6415      0.00000
    455       7.6678      0.00000
    456       7.7030      0.00000
    457       7.7440      0.00000
    458       7.7605      0.00000
    459       7.7793      0.00000
    460       7.7946      0.00000
    461       7.8176      0.00000
    462       7.8494      0.00000
    463       7.8840      0.00000
    464       7.9227      0.00000
    465       7.9569      0.00000
    466       7.9846      0.00000
    467       8.0003      0.00000
    468       8.0280      0.00000
    469       8.0837      0.00000
    470       8.1101      0.00000
    471       8.1183      0.00000
    472       8.1336      0.00000
    473       8.1690      0.00000
    474       8.2039      0.00000
    475       8.2179      0.00000
    476       8.2436      0.00000
    477       8.2761      0.00000
    478       8.3299      0.00000
    479       8.3582      0.00000
    480       8.3679      0.00000
    481       8.3928      0.00000
    482       8.4323      0.00000
    483       8.4823      0.00000
    484       8.5179      0.00000
    485       8.5432      0.00000
    486       8.5742      0.00000
    487       8.5932      0.00000
    488       8.6078      0.00000
    489       8.6293      0.00000
    490       8.6707      0.00000
    491       8.7112      0.00000
    492       8.7452      0.00000
    493       8.7839      0.00000
    494       8.8363      0.00000
    495       8.8708      0.00000
    496       8.9002      0.00000
    497       8.9288      0.00000
    498       8.9833      0.00000
    499       8.9932      0.00000
    500       9.0524      0.00000
    501       9.0767      0.00000
    502       9.1095      0.00000
    503       9.1213      0.00000
    504       9.1772      0.00000
    505       9.2515      0.00000
    506       9.2622      0.00000
    507       9.2905      0.00000
    508       9.3177      0.00000
    509       9.3499      0.00000
    510       9.4270      0.00000
    511       9.4502      0.00000
    512       9.4730      0.00000
    513       9.5005      0.00000
    514       9.5208      0.00000
    515       9.5803      0.00000
    516       9.5994      0.00000
    517       9.6582      0.00000
    518       9.6767      0.00000
    519       9.7147      0.00000
    520       9.7365      0.00000
 Fermi energy:         1.4120555971

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1369      1.00000
      2    -141.0599      1.00000
      3    -140.8085      1.00000
      4    -138.0422      1.00000
      5    -137.8258      1.00000
      6    -136.7059      1.00000
      7    -136.5829      1.00000
      8    -136.2468      1.00000
      9    -113.4569      1.00000
     10    -107.1358      1.00000
     11    -106.5421      1.00000
     12    -106.3407      1.00000
     13    -106.3201      1.00000
     14    -106.2578      1.00000
     15    -106.2442      1.00000
     16    -106.1804      1.00000
     17    -106.1696      1.00000
     18    -106.0412      1.00000
     19    -106.0334      1.00000
     20    -105.1163      1.00000
     21    -104.9071      1.00000
     22    -104.7902      1.00000
     23    -104.6653      1.00000
     24     -95.3817      1.00000
     25     -95.3519      1.00000
     26     -95.3323      1.00000
     27     -95.3014      1.00000
     28     -95.2867      1.00000
     29     -95.2550      1.00000
     30     -95.0570      1.00000
     31     -95.0216      1.00000
     32     -95.0043      1.00000
     33     -92.3355      1.00000
     34     -92.2256      1.00000
     35     -92.2129      1.00000
     36     -92.1200      1.00000
     37     -92.0072      1.00000
     38     -91.9888      1.00000
     39     -90.9291      1.00000
     40     -90.9220      1.00000
     41     -90.9094      1.00000
     42     -90.8285      1.00000
     43     -90.7978      1.00000
     44     -90.7671      1.00000
     45     -90.4723      1.00000
     46     -90.4634      1.00000
     47     -90.4517      1.00000
     48     -69.3923      1.00000
     49     -69.3369      1.00000
     50     -69.3336      1.00000
     51     -66.9050      1.00000
     52     -66.8594      1.00000
     53     -66.8301      1.00000
     54     -66.2946      1.00000
     55     -66.2810      1.00000
     56     -66.2354      1.00000
     57     -66.1144      1.00000
     58     -66.0755      1.00000
     59     -66.0693      1.00000
     60     -66.0600      1.00000
     61     -66.0210      1.00000
     62     -66.0085      1.00000
     63     -66.0084      1.00000
     64     -66.0062      1.00000
     65     -66.0015      1.00000
     66     -65.9807      1.00000
     67     -65.9543      1.00000
     68     -65.9490      1.00000
     69     -65.9358      1.00000
     70     -65.9276      1.00000
     71     -65.9187      1.00000
     72     -65.9115      1.00000
     73     -65.8624      1.00000
     74     -65.8387      1.00000
     75     -65.8017      1.00000
     76     -65.7958      1.00000
     77     -65.7763      1.00000
     78     -65.7704      1.00000
     79     -65.7446      1.00000
     80     -65.7064      1.00000
     81     -64.8947      1.00000
     82     -64.8556      1.00000
     83     -64.7826      1.00000
     84     -64.6861      1.00000
     85     -64.6439      1.00000
     86     -64.5733      1.00000
     87     -64.5653      1.00000
     88     -64.5157      1.00000
     89     -64.4718      1.00000
     90     -64.4358      1.00000
     91     -64.4002      1.00000
     92     -64.3444      1.00000
     93     -26.5756      1.00000
     94     -25.9282      1.00000
     95     -25.7909      1.00000
     96     -25.3010      1.00000
     97     -25.0834      1.00000
     98     -25.0153      1.00000
     99     -24.9979      1.00000
    100     -24.8545      1.00000
    101     -24.7556      1.00000
    102     -24.7123      1.00000
    103     -24.5454      1.00000
    104     -24.4859      1.00000
    105     -24.3726      1.00000
    106     -24.2132      1.00000
    107     -23.8780      1.00000
    108     -23.8419      1.00000
    109     -23.7862      1.00000
    110     -23.6672      1.00000
    111     -23.4003      1.00000
    112     -23.2116      1.00000
    113     -23.1542      1.00000
    114     -23.1127      1.00000
    115     -23.0519      1.00000
    116     -23.0446      1.00000
    117     -23.0108      1.00000
    118     -22.9819      1.00000
    119     -22.8497      1.00000
    120     -22.7977      1.00000
    121     -22.7388      1.00000
    122     -22.6433      1.00000
    123     -22.5016      1.00000
    124     -22.3971      1.00000
    125     -22.2924      1.00000
    126     -22.2462      1.00000
    127     -22.2200      1.00000
    128     -22.1575      1.00000
    129     -22.1146      1.00000
    130     -22.1122      1.00000
    131     -22.0823      1.00000
    132     -22.0616      1.00000
    133     -22.0235      1.00000
    134     -21.9975      1.00000
    135     -21.9782      1.00000
    136     -21.9647      1.00000
    137     -21.9293      1.00000
    138     -21.8082      1.00000
    139     -21.7776      1.00000
    140     -21.7333      1.00000
    141     -21.5585      1.00000
    142     -21.4363      1.00000
    143     -21.3809      1.00000
    144     -21.2307      1.00000
    145     -21.1605      1.00000
    146     -21.0163      1.00000
    147     -20.8644      1.00000
    148     -20.7741      1.00000
    149     -20.4132      1.00000
    150     -20.3559      1.00000
    151     -20.0028      1.00000
    152     -19.9964      1.00000
    153     -19.9567      1.00000
    154     -19.8483      1.00000
    155     -19.5958      1.00000
    156     -19.3158      1.00000
    157     -19.2933      1.00000
    158     -19.1346      1.00000
    159     -19.0219      1.00000
    160     -18.9286      1.00000
    161     -18.8803      1.00000
    162     -18.8426      1.00000
    163     -18.6377      1.00000
    164     -18.4814      1.00000
    165     -15.0668      1.00000
    166     -14.3851      1.00000
    167     -14.0146      1.00000
    168     -13.8355      1.00000
    169     -13.3159      1.00000
    170     -12.8822      1.00000
    171     -12.8292      1.00000
    172     -12.6156      1.00000
    173     -12.4854      1.00000
    174     -12.3056      1.00000
    175     -12.0834      1.00000
    176     -11.9272      1.00000
    177     -11.6109      1.00000
    178     -11.5050      1.00000
    179     -11.3677      1.00000
    180     -11.3092      1.00000
    181     -11.0348      1.00000
    182     -10.8944      1.00000
    183     -10.8192      1.00000
    184     -10.6706      1.00000
    185     -10.6030      1.00000
    186     -10.4975      1.00000
    187     -10.3355      1.00000
    188     -10.2421      1.00000
    189     -10.1878      1.00000
    190     -10.0910      1.00000
    191      -9.9851      1.00000
    192      -9.8636      1.00000
    193      -9.8329      1.00000
    194      -9.6661      1.00000
    195      -9.5739      1.00000
    196      -9.5008      1.00000
    197      -9.3974      1.00000
    198      -9.3560      1.00000
    199      -9.2993      1.00000
    200      -9.1634      1.00000
    201      -9.0627      1.00000
    202      -8.9984      1.00000
    203      -8.9953      1.00000
    204      -8.9473      1.00000
    205      -8.8725      1.00000
    206      -8.8563      1.00000
    207      -8.8280      1.00000
    208      -8.7791      1.00000
    209      -8.7109      1.00000
    210      -8.6678      1.00000
    211      -8.6499      1.00000
    212      -8.5287      1.00000
    213      -8.4850      1.00000
    214      -8.4510      1.00000
    215      -8.3317      1.00000
    216      -8.2570      1.00000
    217      -8.2437      1.00000
    218      -8.1352      1.00000
    219      -8.0392      1.00000
    220      -8.0169      1.00000
    221      -7.9485      1.00000
    222      -7.8169      1.00000
    223      -7.7612      1.00000
    224      -7.6991      1.00000
    225      -7.6875      1.00000
    226      -7.6435      1.00000
    227      -7.5936      1.00000
    228      -7.5310      1.00000
    229      -7.4801      1.00000
    230      -7.4396      1.00000
    231      -7.4054      1.00000
    232      -7.3858      1.00000
    233      -7.3352      1.00000
    234      -7.2851      1.00000
    235      -7.0908      1.00000
    236      -7.0225      1.00000
    237      -6.9613      1.00000
    238      -6.9145      1.00000
    239      -6.8581      1.00000
    240      -6.7692      1.00000
    241      -6.7158      1.00000
    242      -6.6645      1.00000
    243      -6.6062      1.00000
    244      -6.5826      1.00000
    245      -6.5215      1.00000
    246      -6.5113      1.00000
    247      -6.4487      1.00000
    248      -6.4210      1.00000
    249      -6.3796      1.00000
    250      -6.3225      1.00000
    251      -6.2890      1.00000
    252      -6.2731      1.00000
    253      -6.2352      1.00000
    254      -6.2174      1.00000
    255      -6.2028      1.00000
    256      -6.1629      1.00000
    257      -6.1324      1.00000
    258      -6.1109      1.00000
    259      -6.0656      1.00000
    260      -6.0274      1.00000
    261      -6.0132      1.00000
    262      -5.9927      1.00000
    263      -5.9553      1.00000
    264      -5.9264      1.00000
    265      -5.9104      1.00000
    266      -5.8737      1.00000
    267      -5.8630      1.00000
    268      -5.8206      1.00000
    269      -5.8137      1.00000
    270      -5.8053      1.00000
    271      -5.7777      1.00000
    272      -5.7348      1.00000
    273      -5.6933      1.00000
    274      -5.6422      1.00000
    275      -5.6254      1.00000
    276      -5.6021      1.00000
    277      -5.6006      1.00000
    278      -5.5909      1.00000
    279      -5.5725      1.00000
    280      -5.5330      1.00000
    281      -5.5137      1.00000
    282      -5.4839      1.00000
    283      -5.4473      1.00000
    284      -5.4297      1.00000
    285      -5.4122      1.00000
    286      -5.3786      1.00000
    287      -5.3513      1.00000
    288      -5.3340      1.00000
    289      -5.3125      1.00000
    290      -5.2944      1.00000
    291      -5.2475      1.00000
    292      -5.2303      1.00000
    293      -5.2162      1.00000
    294      -5.1747      1.00000
    295      -5.1288      1.00000
    296      -5.0978      1.00000
    297      -5.0629      1.00000
    298      -5.0396      1.00000
    299      -5.0182      1.00000
    300      -4.9799      1.00000
    301      -4.9173      1.00000
    302      -4.8948      1.00000
    303      -4.8393      1.00000
    304      -4.8035      1.00000
    305      -4.7578      1.00000
    306      -4.7289      1.00000
    307      -4.6930      1.00000
    308      -4.6634      1.00000
    309      -4.6221      1.00000
    310      -4.5844      1.00000
    311      -4.5573      1.00000
    312      -4.5207      1.00000
    313      -4.4655      1.00000
    314      -4.4646      1.00000
    315      -4.3830      1.00000
    316      -4.3649      1.00000
    317      -4.3233      1.00000
    318      -4.3074      1.00000
    319      -4.2614      1.00000
    320      -4.2523      1.00000
    321      -4.2320      1.00000
    322      -4.2220      1.00000
    323      -4.1236      1.00000
    324      -4.0655      1.00000
    325      -4.0611      1.00000
    326      -4.0354      1.00000
    327      -4.0176      1.00000
    328      -3.9517      1.00000
    329      -3.9215      1.00000
    330      -3.9071      1.00000
    331      -3.8978      1.00000
    332      -3.8748      1.00000
    333      -3.8448      1.00000
    334      -3.8063      1.00000
    335      -3.7546      1.00000
    336      -3.7449      1.00000
    337      -3.7215      1.00000
    338      -3.7145      1.00000
    339      -3.7047      1.00000
    340      -3.6613      1.00000
    341      -3.6479      1.00000
    342      -3.5893      1.00000
    343      -3.5489      1.00000
    344      -3.5339      1.00000
    345      -3.4551      1.00000
    346      -3.3702      1.00000
    347      -3.3285      1.00000
    348      -3.3029      1.00000
    349      -3.2727      1.00000
    350      -3.2379      1.00000
    351      -3.2180      1.00000
    352      -3.1723      1.00000
    353      -3.1626      1.00000
    354      -3.0811      1.00000
    355      -3.0565      1.00000
    356      -3.0048      1.00000
    357      -2.9420      1.00000
    358      -2.9275      1.00000
    359      -2.8915      1.00000
    360      -2.8499      1.00000
    361      -2.8256      1.00000
    362      -2.7934      1.00000
    363      -2.7602      1.00000
    364      -2.6962      1.00000
    365      -2.6297      1.00000
    366      -2.5367      1.00000
    367      -2.5064      1.00000
    368      -2.4276      1.00000
    369      -2.3649      1.00000
    370      -2.2941      1.00000
    371      -2.1910      1.00000
    372      -1.9202      1.00000
    373      -1.8239      1.00000
    374      -1.8221      1.00000
    375      -1.7146      1.00000
    376      -1.6626      1.00000
    377      -1.5296      1.00000
    378      -1.4912      1.00000
    379      -1.3627      1.00000
    380      -1.1110      1.00000
    381       0.0618      1.00000
    382       0.0690      1.00000
    383       0.0841      1.00000
    384       0.0977      1.00000
    385       0.3508      1.00000
    386       2.3713      0.00000
    387       3.2400      0.00000
    388       4.1401      0.00000
    389       4.2184      0.00000
    390       4.4422      0.00000
    391       4.5317      0.00000
    392       4.6479      0.00000
    393       4.8285      0.00000
    394       4.8542      0.00000
    395       5.0203      0.00000
    396       5.1749      0.00000
    397       5.2252      0.00000
    398       5.2771      0.00000
    399       5.3322      0.00000
    400       5.4398      0.00000
    401       5.4914      0.00000
    402       5.5031      0.00000
    403       5.6221      0.00000
    404       5.6543      0.00000
    405       5.7163      0.00000
    406       5.7862      0.00000
    407       5.7967      0.00000
    408       5.8179      0.00000
    409       5.9797      0.00000
    410       5.9933      0.00000
    411       6.0186      0.00000
    412       6.0469      0.00000
    413       6.0856      0.00000
    414       6.1492      0.00000
    415       6.1627      0.00000
    416       6.2221      0.00000
    417       6.2802      0.00000
    418       6.3139      0.00000
    419       6.3899      0.00000
    420       6.4252      0.00000
    421       6.4437      0.00000
    422       6.5367      0.00000
    423       6.5454      0.00000
    424       6.5920      0.00000
    425       6.6550      0.00000
    426       6.7232      0.00000
    427       6.7729      0.00000
    428       6.7958      0.00000
    429       6.8197      0.00000
    430       6.8948      0.00000
    431       6.9294      0.00000
    432       6.9450      0.00000
    433       6.9989      0.00000
    434       7.0459      0.00000
    435       7.0532      0.00000
    436       7.0807      0.00000
    437       7.1199      0.00000
    438       7.1765      0.00000
    439       7.1983      0.00000
    440       7.2325      0.00000
    441       7.2575      0.00000
    442       7.2934      0.00000
    443       7.3282      0.00000
    444       7.3647      0.00000
    445       7.4168      0.00000
    446       7.4544      0.00000
    447       7.4620      0.00000
    448       7.4828      0.00000
    449       7.5107      0.00000
    450       7.5434      0.00000
    451       7.5896      0.00000
    452       7.5933      0.00000
    453       7.6378      0.00000
    454       7.6513      0.00000
    455       7.6896      0.00000
    456       7.7147      0.00000
    457       7.7515      0.00000
    458       7.7749      0.00000
    459       7.7972      0.00000
    460       7.8058      0.00000
    461       7.8329      0.00000
    462       7.8558      0.00000
    463       7.8976      0.00000
    464       7.9364      0.00000
    465       7.9726      0.00000
    466       8.0009      0.00000
    467       8.0117      0.00000
    468       8.0366      0.00000
    469       8.0935      0.00000
    470       8.1158      0.00000
    471       8.1294      0.00000
    472       8.1433      0.00000
    473       8.1779      0.00000
    474       8.2126      0.00000
    475       8.2219      0.00000
    476       8.2627      0.00000
    477       8.2832      0.00000
    478       8.3385      0.00000
    479       8.3678      0.00000
    480       8.3773      0.00000
    481       8.4156      0.00000
    482       8.4395      0.00000
    483       8.4945      0.00000
    484       8.5285      0.00000
    485       8.5588      0.00000
    486       8.5792      0.00000
    487       8.6027      0.00000
    488       8.6148      0.00000
    489       8.6368      0.00000
    490       8.6852      0.00000
    491       8.7165      0.00000
    492       8.7552      0.00000
    493       8.7990      0.00000
    494       8.8563      0.00000
    495       8.8852      0.00000
    496       8.9089      0.00000
    497       8.9482      0.00000
    498       8.9896      0.00000
    499       8.9985      0.00000
    500       9.0547      0.00000
    501       9.0877      0.00000
    502       9.1172      0.00000
    503       9.1348      0.00000
    504       9.2005      0.00000
    505       9.2586      0.00000
    506       9.2687      0.00000
    507       9.3050      0.00000
    508       9.3260      0.00000
    509       9.3619      0.00000
    510       9.4440      0.00000
    511       9.4545      0.00000
    512       9.4885      0.00000
    513       9.5085      0.00000
    514       9.5277      0.00000
    515       9.5860      0.00000
    516       9.6121      0.00000
    517       9.6657      0.00000
    518       9.6896      0.00000
    519       9.7271      0.00000
    520       9.7749      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
-79.965  15.974 -16.257  -0.003   0.007  -0.010  -0.002   0.007
 15.974   3.731  -6.565  -0.001  -0.010   0.002  -0.002  -0.011
-16.257  -6.565  15.479   0.001   0.013  -0.003  -0.003   0.004
 -0.003  -0.001   0.001 -72.968   0.003  -0.013 -63.624   0.004
  0.007  -0.010   0.013   0.003 -72.937  -0.004   0.004 -63.594
 -0.010   0.002  -0.003  -0.013  -0.004 -72.981  -0.011  -0.003
 -0.002  -0.002  -0.003 -63.624   0.004  -0.011 -55.529   0.004
  0.007  -0.011   0.004   0.004 -63.594  -0.003   0.004 -55.502
 -0.008   0.001  -0.004  -0.011  -0.003 -63.634  -0.009  -0.002
  0.011   0.006  -0.029   8.754  -0.008  -0.009   5.164  -0.010
  0.046   0.020  -0.063  -0.008   8.749  -0.006  -0.010   5.141
 -0.002   0.002  -0.013  -0.009  -0.006   8.748  -0.008  -0.004
 -0.014   0.004  -0.007  -0.006  -0.002   0.001  -0.005  -0.002
  0.005   0.004  -0.000   0.017   0.002  -0.002   0.014   0.001
  0.029   0.004   0.046  -0.001   0.019   0.004  -0.001   0.011
 -0.004   0.002  -0.012  -0.002  -0.005   0.015  -0.002  -0.004
 -0.007   0.001  -0.002  -0.002  -0.001  -0.005  -0.002  -0.001
  0.014  -0.003   0.002   0.004   0.000  -0.003   0.003   0.000
  0.007  -0.001  -0.021  -0.014  -0.007   0.000  -0.016  -0.007
  0.013   0.011  -0.105  -0.001  -0.045   0.000   0.000  -0.038
  0.002  -0.004   0.012   0.000   0.007  -0.014   0.000   0.005
  0.006  -0.001   0.002   0.002   0.000   0.003   0.004   0.000
 -0.013   0.001  -0.002  -0.001   0.001   0.008   0.000   0.002
 -0.016  -0.010   0.007   0.019   0.012   0.001   0.018   0.013
 -0.038  -0.045   0.022   0.000   0.067  -0.004   0.000   0.067
 -0.002   0.005  -0.000   0.001  -0.008   0.020   0.002  -0.007
 -0.005   0.001  -0.002  -0.004   0.001   0.000  -0.004   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.000   0.002   0.000   0.001   0.003   0.001   0.001
 -0.002  -0.000   0.008   0.010   0.004   0.001   0.006   0.003
 -0.011  -0.001   0.033  -0.002   0.003   0.002  -0.002  -0.000
  0.002   0.000  -0.007   0.001   0.004   0.010   0.001   0.003
 -0.000  -0.000   0.001  -0.003  -0.001  -0.001  -0.002  -0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000  -0.000
  0.002   0.001  -0.001   0.002   0.000   0.005   0.002   0.000
  0.003   0.002   0.000   0.002  -0.003  -0.006   0.002  -0.003
  0.002   0.003   0.003  -0.029  -0.002  -0.006  -0.030  -0.004
  0.010   0.014   0.004   0.007   0.026  -0.011   0.007   0.015
 -0.003  -0.003   0.001  -0.006  -0.017  -0.030  -0.005  -0.014
  0.001   0.001  -0.001   0.006   0.003   0.004   0.006   0.002
 -0.000   0.000  -0.000  -0.006   0.001   0.003  -0.005   0.001
 pseudopotential strength for first ion, spin component:           2
-79.932  15.942 -16.260  -0.003  -0.017  -0.005  -0.003  -0.017
 15.942   3.753  -6.498  -0.002   0.003  -0.001  -0.002   0.004
-16.260  -6.498  15.869  -0.006  -0.047   0.002  -0.004  -0.027
 -0.003  -0.002  -0.006 -72.885   0.002  -0.000 -63.563   0.003
 -0.017   0.003  -0.047   0.002 -72.893   0.001   0.003 -63.548
 -0.005  -0.001   0.002  -0.000   0.001 -72.884  -0.001  -0.001
 -0.003  -0.002  -0.004 -63.563   0.003  -0.001 -55.481   0.004
 -0.017   0.004  -0.027   0.003 -63.548  -0.001   0.004 -55.453
 -0.004  -0.002   0.000  -0.001  -0.001 -63.562  -0.001  -0.003
  0.004   0.004  -0.000   8.825  -0.016   0.006   5.242  -0.018
 -0.025  -0.002   0.056  -0.016   8.620   0.020  -0.018   5.013
  0.006   0.005  -0.012   0.006   0.020   8.829   0.006   0.022
  0.000  -0.003   0.005  -0.004  -0.001   0.003  -0.004  -0.001
  0.003   0.008  -0.008   0.017  -0.001  -0.001   0.018  -0.001
  0.004   0.063  -0.071  -0.005  -0.009   0.005  -0.005  -0.006
 -0.000  -0.011   0.013  -0.001   0.001   0.016  -0.001   0.001
  0.001  -0.001   0.001  -0.005  -0.001  -0.003  -0.005  -0.001
 -0.003   0.001   0.002  -0.000  -0.001  -0.004  -0.001  -0.000
  0.011  -0.004  -0.024  -0.005  -0.002  -0.001  -0.002  -0.002
  0.095  -0.031  -0.148   0.004   0.010  -0.001   0.003   0.008
 -0.016   0.005   0.022  -0.001  -0.002  -0.005  -0.000  -0.002
 -0.001   0.000   0.000   0.004  -0.000   0.000   0.004  -0.000
  0.007   0.003  -0.000   0.005   0.003   0.001   0.006   0.003
 -0.025  -0.013   0.007  -0.034  -0.003   0.003  -0.035  -0.002
 -0.184  -0.084   0.041  -0.001  -0.055  -0.002  -0.001  -0.052
  0.030   0.013  -0.006   0.003   0.007  -0.032   0.003   0.007
  0.003   0.001  -0.000   0.001   0.001   0.005   0.001   0.001
 -0.001  -0.000   0.002  -0.000   0.000  -0.001  -0.000   0.000
 -0.002  -0.000   0.005  -0.004  -0.004   0.004  -0.003  -0.003
 -0.001  -0.001   0.000   0.026   0.011  -0.001   0.019   0.007
 -0.005  -0.003  -0.002  -0.000   0.068  -0.001  -0.000   0.049
  0.001   0.001   0.000  -0.001  -0.015   0.026  -0.001  -0.011
 -0.001  -0.000   0.002  -0.004  -0.001  -0.004  -0.003  -0.000
  0.000  -0.000  -0.000   0.002   0.000  -0.001   0.001   0.000
  0.002   0.001   0.001   0.001  -0.000   0.002   0.001  -0.000
  0.003   0.003   0.001   0.003   0.010  -0.005   0.005   0.010
  0.002  -0.000   0.002  -0.021  -0.022   0.005  -0.034  -0.024
  0.010  -0.003   0.009  -0.003  -0.133   0.011  -0.002  -0.144
 -0.002   0.000  -0.002   0.005   0.033  -0.021   0.004   0.034
  0.001   0.001  -0.000   0.005   0.001   0.001   0.006   0.001
 -0.000  -0.000   0.000  -0.002  -0.001   0.001  -0.003  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000
  0.005   1.101  -0.001  -0.088  -0.131  -0.046   0.095   0.140   0.050  -0.003  -0.006  -0.001   0.009  -0.058  -0.319   0.043
  0.005  -0.001   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.088   0.000   2.040   0.121   0.008  -0.060  -0.129  -0.009   0.003   0.003   0.000  -0.024   0.022  -0.005  -0.022
 -0.001  -0.131   0.003   0.121   2.894  -0.048  -0.129  -0.971   0.051   0.003   0.026  -0.001  -0.008  -0.044  -0.136   0.002
  0.000  -0.046  -0.000   0.008  -0.048   2.034  -0.009   0.051  -0.053   0.000  -0.001   0.003  -0.035  -0.023   0.030   0.006
 -0.000   0.095  -0.000  -0.060  -0.129  -0.009   0.087   0.138   0.009  -0.002  -0.004  -0.000   0.026  -0.025   0.006   0.024
  0.001   0.140  -0.003  -0.129  -0.971   0.051   0.138   1.058  -0.055  -0.004  -0.027   0.001   0.009   0.047   0.148  -0.003
 -0.000   0.050   0.000  -0.009   0.051  -0.053   0.009  -0.055   0.079  -0.000   0.001  -0.002   0.038   0.025  -0.033  -0.007
  0.000  -0.003   0.000   0.003   0.003   0.000  -0.002  -0.004  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.001
  0.001  -0.006   0.000   0.003   0.026  -0.001  -0.004  -0.027   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.004   0.000
  0.000  -0.001  -0.000   0.000  -0.001   0.003  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.001  -0.001   0.001   0.001
  0.000   0.009   0.000  -0.024  -0.008  -0.035   0.026   0.009   0.038  -0.001  -0.000  -0.001   2.000  -0.002   0.005  -0.002
 -0.000  -0.058   0.000   0.022  -0.044  -0.023  -0.025   0.047   0.025   0.002  -0.001  -0.001  -0.002   1.997  -0.016   0.001
 -0.001  -0.319   0.000  -0.005  -0.136   0.030   0.006   0.148  -0.033  -0.000  -0.004   0.001   0.005  -0.016   1.895   0.016
  0.000   0.043   0.000  -0.022   0.002   0.006   0.024  -0.003  -0.007  -0.001   0.000   0.001  -0.002   0.001   0.016   1.999
 -0.000   0.004  -0.000   0.009  -0.001  -0.024  -0.010   0.002   0.026  -0.000  -0.000  -0.001  -0.003   0.002   0.003  -0.000
 -0.000   0.002  -0.000  -0.002  -0.002   0.000   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.009   0.001  -0.001  -0.000
 -0.000   0.007   0.000   0.006   0.009   0.001  -0.007  -0.010  -0.000   0.000   0.000   0.000   0.001  -0.011   0.001  -0.001
 -0.001   0.027   0.000   0.008   0.074  -0.004  -0.008  -0.081   0.005   0.000   0.002  -0.000  -0.001   0.001  -0.007  -0.000
  0.000  -0.002  -0.000   0.000  -0.012   0.007   0.000   0.013  -0.009   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.012
 -0.000   0.000  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   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   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000   0.001   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   0.004   0.000   0.001   0.011  -0.001  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.002   0.000   0.002  -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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.001   0.001
  0.000   0.002   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.007   0.001  -0.000   0.002
  0.000  -0.001  -0.000  -0.010  -0.011  -0.000   0.005   0.009   0.000  -0.000  -0.000  -0.000  -0.001  -0.005   0.000   0.001
  0.002  -0.006  -0.000  -0.003  -0.046   0.002   0.004   0.038  -0.002  -0.000  -0.001   0.000  -0.001  -0.001  -0.006  -0.001
 -0.000   0.001   0.000   0.000   0.008  -0.010   0.000  -0.007   0.005  -0.000   0.000  -0.000   0.000   0.001   0.002  -0.004
  0.000   0.000   0.000   0.001   0.001   0.001  -0.000  -0.001  -0.001   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   0.000   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   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
  0.000  -0.001  -0.000   0.000  -0.005  -0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.000   0.000   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  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000
  0.000   0.637  -0.001  -0.105  -0.483   0.003   0.114   0.527  -0.003  -0.003  -0.015   0.000  -0.019   0.019   0.255  -0.056
 -0.000  -0.001   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   0.000
  0.000  -0.105   0.000   0.023   0.072   0.004  -0.022  -0.079  -0.003   0.001   0.002   0.000   0.004  -0.071  -0.016   0.003
 -0.001  -0.483   0.001   0.072   0.331   0.002  -0.079  -0.370  -0.001   0.002   0.010   0.000   0.007  -0.021  -0.192   0.026
  0.000   0.003  -0.000   0.004   0.002   0.010  -0.003  -0.001  -0.008   0.000   0.000   0.001  -0.017  -0.003  -0.004  -0.070
 -0.000   0.114  -0.000  -0.022  -0.079  -0.003   0.021   0.086   0.003  -0.001  -0.002  -0.000  -0.005   0.077   0.018  -0.003
  0.001   0.527  -0.001  -0.079  -0.370  -0.001   0.086   0.413  -0.001  -0.002  -0.012   0.000  -0.008   0.022   0.209  -0.029
 -0.000  -0.003   0.000  -0.003  -0.001  -0.008   0.003  -0.001   0.005  -0.000   0.000  -0.000   0.018   0.004   0.004   0.076
 -0.000  -0.003   0.000   0.001   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.003  -0.000   0.000
 -0.001  -0.015   0.000   0.002   0.010   0.000  -0.002  -0.012   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.007   0.001
  0.000   0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.003
 -0.000  -0.019   0.000   0.004   0.007  -0.017  -0.005  -0.008   0.018   0.000   0.000  -0.001  -0.004  -0.001  -0.007  -0.000
  0.000   0.019  -0.000  -0.071  -0.021  -0.003   0.077   0.022   0.004  -0.003  -0.001  -0.000  -0.001  -0.006   0.008  -0.004
  0.001   0.255  -0.002  -0.016  -0.192  -0.004   0.018   0.209   0.004  -0.000  -0.007  -0.000  -0.007   0.008   0.083  -0.019
 -0.000  -0.056   0.000   0.003   0.026  -0.070  -0.003  -0.029   0.076   0.000   0.001  -0.003  -0.000  -0.004  -0.019  -0.003
 -0.000  -0.004   0.000   0.013   0.002   0.001  -0.014  -0.003  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.002   0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.001
  0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.010  -0.001   0.000
  0.001  -0.017   0.000   0.002   0.012  -0.000  -0.002  -0.012  -0.000   0.000   0.000   0.000   0.001  -0.001  -0.001   0.003
 -0.000   0.005  -0.000  -0.001  -0.003   0.001   0.001   0.004  -0.001  -0.000  -0.000   0.000   0.001   0.000   0.003   0.010
 -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   0.001   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
 -0.001  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -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   0.000  -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   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.000   0.001
  0.000   0.003  -0.000   0.005  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.008   0.002  -0.000
  0.001   0.007  -0.000  -0.001  -0.001   0.001   0.001   0.007  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.013  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.005  -0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001   0.008
 -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -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   0.000
  0.000   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   0.000  -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  -0.000  -0.000   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
 -0.000  -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  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0042: real time      0.0042
    FORNL :  cpu time      0.2486: real time      0.2491
    STRESS:  cpu time      2.7341: real time      2.7415
    FORCOR:  cpu time      0.4290: real time      0.4302
    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  1006.65993  1006.65993  1006.65993
  Ewald     798.20513 -2356.03272 -4146.08231   637.18400   959.44982  -345.84871
  Hartree 23771.57844 20926.03167 19274.74693   476.72470   969.61517  -366.61919
  E(xc)   -4579.21207 -4579.15162 -4578.21581    -0.53077     0.40800    -0.26283
  Local  -39973.53549-33972.34968-30514.78250 -1110.41221 -1935.05272   711.73815
  n-local   445.91821   430.74117   417.90275     9.24858    -5.78697     1.66076
  augment  3755.96016  3755.75699  3753.71451    -1.13893     0.84698    -0.37385
  Kinetic 14774.63285 14788.53769 14786.27201   -11.14132    10.42897    -0.18882
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.20716     0.19343     0.21551    -0.06595    -0.09075     0.10551
  in kB       0.14596     0.13629     0.15185    -0.04647    -0.06394     0.07434
  external pressure =        0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2273.89
      direct lattice vectors                 reciprocal lattice vectors
    13.708139319  0.197437493  0.050453548     0.072354772  0.041246440  0.000140910
    -6.682246921 11.722479788 -0.128470337    -0.001221863  0.084618912  0.000842834
     0.051936278 -0.139060471 14.036701905    -0.000271255  0.000626215  0.071249014

  length of vectors
    13.709653924 13.493904584 14.037486796     0.083285663  0.084631930  0.071252282


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.766E+03 0.463E+03 -.108E+04   -.765E+03 -.460E+03 0.109E+04   -.765E+00 -.282E+01 -.775E+01
   -.502E+02 0.234E+03 0.160E+03   0.434E+02 -.232E+03 -.158E+03   0.688E+01 -.112E+01 -.217E+01
   0.222E+02 -.276E+03 -.923E+02   -.236E+02 0.287E+03 0.943E+02   0.148E+01 -.114E+02 -.197E+01
   -.186E+03 -.185E+03 0.126E+03   0.186E+03 0.189E+03 -.126E+03   -.705E+00 -.403E+01 -.780E+00
   0.118E+03 0.853E+02 -.314E+03   -.114E+03 -.864E+02 0.312E+03   -.476E+01 0.105E+01 0.246E+01
   -.609E+02 -.309E+03 -.220E+03   0.587E+02 0.309E+03 0.221E+03   0.221E+01 0.166E+00 -.151E+01
   -.270E+03 -.120E+03 0.212E+03   0.271E+03 0.121E+03 -.213E+03   -.178E+01 -.140E+01 0.136E+01
   -.296E+02 0.351E+03 0.293E+03   0.195E+02 -.343E+03 -.284E+03   0.101E+02 -.788E+01 -.857E+01
   0.187E+02 0.343E+03 0.254E+03   -.174E+02 -.342E+03 -.253E+03   -.123E+01 -.156E+01 -.137E+01
   -.164E+03 -.177E+03 0.228E+03   0.163E+03 0.170E+03 -.231E+03   0.854E+00 0.720E+01 0.275E+01
   0.663E+02 0.298E+03 0.193E+03   -.538E+02 -.299E+03 -.194E+03   -.124E+02 0.154E+01 0.147E+01
   -.200E+03 0.271E+02 -.175E+03   0.207E+03 -.347E+02 0.173E+03   -.788E+01 0.762E+01 0.233E+01
   0.440E+02 -.402E+03 0.116E+03   -.503E+02 0.401E+03 -.117E+03   0.638E+01 0.784E+00 0.450E+00
   0.244E+03 -.880E+02 0.324E+03   -.245E+03 0.897E+02 -.316E+03   0.894E+00 -.171E+01 -.825E+01
   -.213E+03 -.143E+03 0.185E+03   0.212E+03 0.143E+03 -.192E+03   0.852E+00 -.374E+00 0.671E+01
   -.150E+03 0.272E+03 0.323E+03   0.155E+03 -.276E+03 -.325E+03   -.492E+01 0.444E+01 0.117E+01
   -.238E+03 0.884E+02 -.163E+03   0.237E+03 -.900E+02 0.169E+03   0.691E+00 0.167E+01 -.661E+01
   -.274E+03 0.111E+03 -.283E+03   0.273E+03 -.115E+03 0.276E+03   0.465E+00 0.388E+01 0.750E+01
   0.248E+03 -.661E+02 0.204E+03   -.247E+03 0.705E+02 -.193E+03   -.658E+00 -.436E+01 -.117E+02
   0.334E+03 -.144E+03 0.136E+03   -.323E+03 0.142E+03 -.144E+03   -.108E+02 0.244E+01 0.862E+01
   -.365E+02 -.304E+03 -.204E+03   0.258E+02 0.305E+03 0.206E+03   0.106E+02 -.129E+01 -.188E+01
   0.155E+03 0.185E+03 -.159E+03   -.157E+03 -.177E+03 0.163E+03   0.257E+01 -.791E+01 -.482E+01
   0.669E+02 -.275E+03 -.366E+03   -.659E+02 0.272E+03 0.354E+03   -.982E+00 0.272E+01 0.124E+02
   0.118E+03 0.612E+02 -.844E+02   -.119E+03 -.596E+02 0.902E+02   0.190E+01 -.166E+01 -.598E+01
   0.358E+02 0.632E+02 -.146E+03   -.330E+02 -.677E+02 0.144E+03   -.298E+01 0.465E+01 0.277E+01
   -.507E+02 -.130E+03 -.111E+03   0.553E+02 0.131E+03 0.107E+03   -.480E+01 -.709E+00 0.373E+01
   0.839E+02 -.113E+03 0.899E+02   -.877E+02 0.116E+03 -.860E+02   0.403E+01 -.288E+01 -.423E+01
   0.313E+02 -.152E+03 0.143E+03   -.318E+02 0.153E+03 -.149E+03   0.599E+00 -.251E+00 0.608E+01
   -.736E+02 0.692E+02 -.953E+02   0.740E+02 -.683E+02 0.102E+03   -.463E+00 -.103E+01 -.672E+01
   -.657E+02 0.123E+03 -.136E+03   0.617E+02 -.122E+03 0.131E+03   0.421E+01 -.136E+01 0.562E+01
   -.110E+03 0.148E+03 -.492E-01   0.110E+03 -.150E+03 -.217E+01   -.408E+00 0.244E+01 0.233E+01
   0.347E+02 0.941E+02 0.391E+02   -.342E+02 -.947E+02 -.344E+02   -.482E+00 0.672E+00 -.500E+01
   -.104E+03 -.568E+02 0.735E+02   0.101E+03 0.612E+02 -.716E+02   0.311E+01 -.463E+01 -.205E+01
   -.120E+03 -.588E+02 0.117E+03   0.121E+03 0.560E+02 -.117E+03   -.776E+00 0.294E+01 -.276E-01
   0.157E+03 0.175E+02 -.789E+02   -.151E+03 -.228E+02 0.774E+02   -.596E+01 0.559E+01 0.159E+01
   0.608E+02 -.716E+02 0.114E+03   -.589E+02 0.713E+02 -.120E+03   -.190E+01 0.376E+00 0.639E+01
   0.999E+02 0.109E+03 -.363E+02   -.983E+02 -.104E+03 0.381E+02   -.158E+01 -.478E+01 -.189E+01
   -.979E+02 0.233E+03 -.959E+02   0.137E+03 -.232E+03 0.977E+02   -.390E+02 -.168E+01 -.181E+01
   -.233E+03 0.217E+03 -.980E+02   0.252E+03 -.234E+03 0.944E+02   -.186E+02 0.164E+02 0.355E+01
   0.718E+02 -.118E+03 -.276E+03   -.528E+02 0.129E+03 0.298E+03   -.190E+02 -.118E+02 -.222E+02
   -.659E+02 -.246E+03 0.324E+03   0.813E+02 0.252E+03 -.350E+03   -.154E+02 -.578E+01 0.256E+02
   0.198E+03 0.158E+02 0.259E+03   -.206E+03 0.160E+01 -.282E+03   0.749E+01 -.175E+02 0.228E+02
   0.112E+02 -.123E+03 -.346E+03   0.116E+02 0.134E+03 0.368E+03   -.229E+02 -.118E+02 -.228E+02
   -.721E+02 -.104E+03 0.282E+03   0.941E+02 0.846E+02 -.297E+03   -.221E+02 0.191E+02 0.147E+02
   0.101E+03 -.131E+03 -.149E+03   -.712E+02 0.150E+03 0.152E+03   -.295E+02 -.181E+02 -.390E+01
   0.253E+03 -.215E+03 0.195E+03   -.274E+03 0.232E+03 -.196E+03   0.202E+02 -.170E+02 0.113E+01
   0.179E+03 -.187E+03 0.125E+03   -.193E+03 0.208E+03 -.123E+03   0.142E+02 -.213E+02 -.180E+01
   -.207E+03 -.774E+02 -.356E+03   0.211E+03 0.637E+02 0.382E+03   -.351E+01 0.137E+02 -.257E+02
   -.147E+03 -.153E+03 0.362E+03   0.167E+03 0.137E+03 -.383E+03   -.195E+02 0.164E+02 0.206E+02
   0.644E+02 0.101E+03 -.298E+03   -.836E+02 -.830E+02 0.319E+03   0.192E+02 -.180E+02 -.215E+02
   -.588E+02 0.117E+03 0.248E+03   0.338E+02 -.129E+03 -.266E+03   0.251E+02 0.117E+02 0.182E+02
   0.119E+03 0.142E+03 -.414E+03   -.139E+03 -.131E+03 0.443E+03   0.198E+02 -.113E+02 -.293E+02
   -.785E+02 0.349E+02 0.180E+03   0.575E+02 -.386E+02 -.184E+03   0.211E+02 0.370E+01 0.464E+01
   0.789E+02 0.148E+03 0.269E+02   -.942E+02 -.135E+03 -.132E+02   0.154E+02 -.126E+02 -.138E+02
   0.104E+03 0.149E+03 0.440E+03   -.108E+03 -.156E+03 -.465E+03   0.411E+01 0.768E+01 0.247E+02
   -.107E+03 -.844E+02 -.213E+03   0.104E+03 0.829E+02 0.235E+03   0.303E+01 0.159E+01 -.219E+02
   -.832E+02 -.162E+03 -.139E+03   0.800E+02 0.165E+03 0.151E+03   0.321E+01 -.239E+01 -.121E+02
   0.342E+03 0.904E+02 0.171E+03   -.365E+03 -.119E+03 -.175E+03   0.231E+02 0.291E+02 0.442E+01
   -.472E+02 0.466E+03 -.933E+01   0.641E+02 -.494E+03 0.162E+02   -.170E+02 0.280E+02 -.692E+01
   -.341E+03 -.271E+03 0.165E+02   0.351E+03 0.298E+03 -.965E+01   -.100E+02 -.270E+02 -.691E+01
   0.285E+03 0.553E+02 0.331E+02   -.311E+03 -.786E+02 -.308E+02   0.265E+02 0.234E+02 -.231E+01
   -.161E+03 0.316E+03 0.812E+02   0.196E+03 -.330E+03 -.786E+02   -.349E+02 0.143E+02 -.261E+01
   0.389E+03 -.136E+03 -.987E+02   -.414E+03 0.126E+03 0.124E+03   0.247E+02 0.103E+02 -.258E+02
   -.184E+03 0.456E+03 0.119E+02   0.208E+03 -.475E+03 0.524E+01   -.239E+02 0.189E+02 -.172E+02
   0.914E+02 -.379E+03 0.291E+02   -.115E+03 0.393E+03 -.507E+02   0.239E+02 -.138E+02 0.216E+02
   -.392E+03 0.708E+02 0.257E+02   0.419E+03 -.594E+02 -.394E+02   -.273E+02 -.115E+02 0.137E+02
   0.185E+03 -.468E+03 0.161E+02   -.221E+03 0.481E+03 -.168E+02   0.356E+02 -.132E+02 0.738E+00
   0.676E+02 -.358E+03 0.731E+02   -.933E+02 0.376E+03 -.905E+02   0.257E+02 -.177E+02 0.174E+02
   -.347E+03 -.272E+03 -.242E+03   0.363E+03 0.290E+03 0.259E+03   -.154E+02 -.184E+02 -.169E+02
   -.369E+03 0.300E+02 -.752E+02   0.397E+03 -.105E+02 0.664E+02   -.283E+02 -.195E+02 0.884E+01
   0.302E+03 0.199E+03 -.117E+03   -.310E+03 -.229E+03 0.106E+03   0.715E+01 0.295E+02 0.110E+02
   0.963E+02 0.203E+03 0.157E+03   -.971E+02 -.207E+03 -.167E+03   0.829E+00 0.469E+01 0.106E+02
   0.522E+02 0.214E+03 0.150E+03   -.737E+02 -.207E+03 -.145E+03   0.215E+02 -.726E+01 -.498E+01
   -.393E+02 -.288E+03 -.165E+03   0.484E+02 0.296E+03 0.173E+03   -.911E+01 -.819E+01 -.880E+01
   -.839E+02 -.336E+03 -.370E+03   0.859E+02 0.351E+03 0.389E+03   -.203E+01 -.154E+02 -.189E+02
   0.197E+03 0.173E+03 -.306E+03   -.225E+03 -.156E+03 0.328E+03   0.282E+02 -.167E+02 -.220E+02
   -.115E+03 0.144E+03 0.303E+03   0.102E+03 -.152E+03 -.332E+03   0.125E+02 0.828E+01 0.288E+02
   -.509E+02 -.230E+03 0.370E+03   0.577E+02 0.229E+03 -.400E+03   -.684E+01 0.883E+00 0.309E+02
   -.173E+02 0.205E+03 -.466E+03   0.973E+01 -.205E+03 0.497E+03   0.765E+01 0.384E-01 -.309E+02
   0.758E+02 0.410E+03 0.295E+03   -.772E+02 -.430E+03 -.306E+03   0.135E+01 0.196E+02 0.112E+02
   0.193E+03 0.113E+03 -.260E+03   -.208E+03 -.123E+03 0.291E+03   0.148E+02 0.959E+01 -.312E+02
   -.117E+03 -.125E+03 0.383E+03   0.132E+03 0.104E+03 -.409E+03   -.152E+02 0.214E+02 0.255E+02
   -.341E+03 -.822E+02 0.449E+03   0.360E+03 0.827E+02 -.473E+03   -.184E+02 -.395E+00 0.241E+02
   0.237E+02 -.174E+03 -.401E+03   0.103E+01 0.180E+03 0.429E+03   -.248E+02 -.632E+01 -.282E+02
   0.550E+02 0.317E+03 0.464E+03   -.618E+02 -.332E+03 -.488E+03   0.686E+01 0.147E+02 0.238E+02
   0.145E+03 -.298E+02 0.281E+03   -.135E+03 0.524E+02 -.297E+03   -.101E+02 -.227E+02 0.167E+02
   -.132E+03 -.391E+01 -.321E+03   0.122E+03 -.158E+02 0.341E+03   0.985E+01 0.198E+02 -.206E+02
   0.204E+03 -.961E+02 0.345E+03   -.201E+03 0.122E+03 -.366E+03   -.266E+01 -.258E+02 0.210E+02
   0.704E+02 0.439E+02 0.329E+03   -.514E+02 -.245E+02 -.342E+03   -.191E+02 -.195E+02 0.128E+02
   -.896E+02 0.535E+02 -.248E+03   0.728E+02 -.732E+02 0.266E+03   0.169E+02 0.197E+02 -.184E+02
   -.212E+03 0.934E+02 -.313E+03   0.211E+03 -.120E+03 0.328E+03   0.701E+00 0.269E+02 -.144E+02
   0.345E+03 -.371E+03 0.164E+03   -.366E+03 0.388E+03 -.172E+03   0.207E+02 -.171E+02 0.819E+01
   0.184E+03 -.434E+03 0.484E+02   -.192E+03 0.456E+03 -.513E+02   0.806E+01 -.219E+02 0.292E+01
   0.641E+02 0.191E+03 -.199E+03   -.596E+02 -.194E+03 0.194E+03   -.456E+01 0.277E+01 0.496E+01
   -.215E+03 0.774E+00 -.210E+03   0.221E+03 -.122E+01 0.206E+03   -.595E+01 0.454E+00 0.406E+01
   -.113E+02 0.151E+03 -.989E+02   0.891E+01 -.146E+03 0.730E+02   0.236E+01 -.464E+01 0.260E+02
   0.309E+03 0.238E+03 -.660E+02   -.330E+03 -.253E+03 0.441E+02   0.218E+02 0.150E+02 0.220E+02
   -.304E+03 -.368E+02 0.237E+02   0.318E+03 0.480E+02 -.504E+02   -.142E+02 -.113E+02 0.267E+02
   -.309E+03 -.437E+02 -.551E+02   0.325E+03 0.570E+02 0.266E+02   -.162E+02 -.134E+02 0.286E+02
   0.128E+03 -.253E+03 -.617E+02   -.136E+03 0.262E+03 0.342E+02   0.772E+01 -.884E+01 0.274E+02
   0.326E+03 0.383E+02 0.229E+02   -.343E+03 -.502E+02 0.509E+01   0.171E+02 0.119E+02 -.281E+02
   -.117E+03 0.239E+03 -.203E-01   0.123E+03 -.250E+03 0.276E+02   -.562E+01 0.115E+02 -.276E+02
   0.119E+03 -.150E+03 0.179E+03   -.121E+03 0.155E+03 -.176E+03   0.185E+01 -.544E+01 -.368E+01
   0.306E+03 0.399E+02 0.365E+02   -.336E+03 -.496E+02 -.417E+02   0.303E+02 0.971E+01 0.518E+01
   -.311E+03 0.382E+03 -.633E+02   0.326E+03 -.401E+03 0.705E+02   -.158E+02 0.188E+02 -.726E+01
   -.174E+03 0.472E+03 -.658E+02   0.181E+03 -.496E+03 0.717E+02   -.646E+01 0.237E+02 -.600E+01
   -.188E+03 -.193E+03 0.658E+02   0.200E+03 0.194E+03 -.406E+02   -.121E+02 -.141E+01 -.253E+02
   -.268E+03 -.277E+03 0.164E+03   0.288E+03 0.290E+03 -.144E+03   -.206E+02 -.129E+02 -.201E+02
   0.449E+02 -.180E+02 -.115E+03   -.542E+02 0.725E+01 0.119E+03   0.934E+01 0.108E+02 -.323E+01
 -----------------------------------------------------------------------------------------------
   0.506E+01 0.901E+01 0.699E+01   0.938E-12 0.638E-12 0.796E-12   -.415E+01 -.865E+01 -.748E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.99281      1.50344      4.34216        -0.021068     -0.014433     -0.005749
     -1.38506      5.18209      7.61766         0.037395      0.001926     -0.006822
     12.13394      2.88552      1.45027         0.008895     -0.011602      0.024478
      3.11292      7.80695      7.75626        -0.030117     -0.019947     -0.012563
      3.95586      3.93806      6.14479        -0.046880      0.011530      0.019166
     -1.29431     10.41980     10.76980         0.020877      0.000490     -0.004595
      8.45741      6.69221      3.08562        -0.000910     -0.038899     -0.032462
      8.35895      1.47445      3.09584         0.017406     -0.030304      0.005565
      8.58890      9.01213     12.66736        -0.006969      0.013870     -0.022942
     -3.80275     11.45424     12.55240        -0.000421      0.006612     -0.005369
      5.52931      8.81130     12.50438         0.002428     -0.000734     -0.014237
      8.50596      9.23625      1.65627         0.005282      0.007973      0.011952
      1.62739      2.83642      1.54234         0.003285      0.000265     -0.003186
     -1.40109      2.60532     12.46461         0.008721     -0.012544     -0.000764
      9.84797      4.15712      3.21678        -0.001990     -0.001222      0.022685
      5.40633      1.36949      2.95914         0.008488     -0.031668     -0.032546
      1.63968      5.07608     10.86946         0.002794      0.008093     -0.010430
      8.56278      1.25541      6.13254         0.017974     -0.013890      0.006696
     -1.38164     10.55049      7.70890         0.010707     -0.011786     -0.001291
      5.47399      6.77342      3.08775        -0.010907     -0.001471     -0.007992
      1.73368     10.56583     10.87293        -0.002594     -0.025935      0.015471
     -2.72584      7.81814     10.68452        -0.005971     -0.001334      0.003554
      8.47909      6.49168      6.27549         0.021962      0.000433      0.001707
     -1.44059      5.05976     10.78204        -0.012243      0.010471      0.009779
      5.49197      1.40154      6.20005        -0.016274     -0.021590     -0.027856
      5.45897      6.56797      6.34482         0.015008     -0.016667      0.075559
     -2.91041      7.76247      7.53626         0.049875      0.049195     -0.045239
      3.88112      4.12899      2.98431         0.006532     -0.056708     -0.019286
      3.14948      7.79442     10.93248        -0.017191     -0.043402     -0.006469
     10.08036      4.01462      6.35671         0.001271     -0.009031      0.012308
      2.96612      0.09191      1.79537        -0.001438     -0.002527      0.010247
      1.62845      5.15139      7.62534         0.020716      0.006011     -0.055529
      1.75272     10.43772      7.66263         0.021616     -0.003997      0.036470
      1.84607      2.58068     12.50401        -0.006254      0.010561     -0.006587
      5.27623      9.28497      1.51362        -0.026903      0.015270     -0.003330
      4.21386     11.67503     12.24608         0.058673      0.017229      0.026980
     10.75129      0.26985      1.35377         0.071126      0.017636     -0.005446
     11.99192      1.13359      1.39537        -0.009316     -0.010903     -0.000657
     -1.31284      8.79150     10.58757        -0.002566     -0.012457     -0.007095
     -0.02037      5.29306     11.27959         0.017735     -0.000886      0.004582
     -1.87311      6.61759      7.06977        -0.020943      0.013042     -0.014743
      2.12366      6.57836      7.25773         0.008911      0.015972      0.001134
      6.91398      1.62815      6.69931         0.001150      0.006139      0.005835
      5.03912     10.44244     12.00886        -0.005689      0.012839     -0.006567
      6.71396      9.67921      1.63126         0.043463      0.003103      0.009164
     -5.18653     10.44146     12.57561        -0.001516      0.001072     -0.001377
      8.51634      3.04621      3.22280         0.003932      0.038434     -0.003695
      4.84770      5.18180      6.74802         0.002412     -0.010559      0.010086
      4.73230      2.96695      2.51801        -0.018441      0.046181     -0.011053
      2.35193      8.98650     11.38042        -0.011820      0.015413      0.020105
      0.31273     10.21406      7.27438        -0.053538     -0.001651     -0.008085
      9.15562      5.03130      7.03198         0.004300     -0.003426      0.014430
      0.32215      2.52673     12.38836        -0.003968     -0.004151     -0.002378
      2.14447      1.33171      2.31718         0.005875     -0.018636      0.008839
      6.98674      6.54956      2.38923        -0.006852      0.005882      0.004540
     11.20863      3.29343      2.64176         0.020176     -0.005324     -0.004382
     -2.40474     10.89076     11.79797        -0.017793      0.004133      0.015957
     -1.93080      3.68012     11.16976         0.000299     -0.019483     -0.004048
     -2.22395      3.92728      7.05938        -0.017945     -0.010665     -0.007877
      4.57229      7.60489      7.10714         0.010927     -0.000994      0.004015
      4.86619      0.13610      6.72956         0.006873      0.016803     -0.025004
      4.56315      7.78926     11.43769        -0.003022     -0.007345      0.003639
      4.77786      8.31377      2.56681         0.001927     -0.022489      0.026320
      4.29362      0.10382      2.55632         0.011941      0.001094     -0.005280
     -4.15358      7.59996      6.68216        -0.017033     -0.004470     -0.011965
      2.36061      3.72654     11.61128         0.001126     -0.016572      0.000418
      2.43716      4.03297      2.55015         0.006479      0.009632      0.001656
      2.92539     11.71171     11.46665        -0.038179      0.000591     -0.021196
      8.88759      8.23225      2.98274         0.003448      0.017439      0.005610
      2.40115     11.61432      6.97989        -0.006625      0.007530      0.009652
      2.46429      4.14124      6.82512         0.023827     -0.005904     -0.018627
     -4.09618      8.27971     11.51324        -0.000927     -0.001654     -0.000099
      9.54984      0.82066      2.04940        -0.049112      0.044219      0.047904
     -0.04166      2.94908      1.65860         0.000879      0.015060      0.013946
      0.15949     10.88801     11.30880        -0.011549     -0.003991      0.012711
     -2.35946      6.15060     11.21078        -0.001794      0.003823     -0.000757
      0.19096      5.02042      7.10176        -0.060595      0.001669     -0.004286
      2.52427      9.15381      7.13263         0.008226      0.003278     -0.002179
      4.62039      2.61167      6.75771        -0.003875     -0.012593      0.008660
      7.12639      8.41401     12.31094        -0.015959     -0.004370      0.004161
      4.38516     10.60681      1.86120         0.008589      0.011561      0.005297
      2.45953      1.30661     11.99784         0.005399     -0.017487     -0.020658
      9.53008      5.66146      2.48871        -0.021649      0.049605     -0.005540
      6.82910      6.68714      6.94155        -0.010315     -0.001574      0.003071
      6.98359      1.05386      2.40756        -0.000413     -0.000822     -0.008843
     -2.23254      9.07930      7.23581        -0.027976     -0.045237      0.005895
      2.46062      6.51020     11.31092         0.016364      0.018035      0.002088
      4.41602      5.47732      2.58740         0.028315      0.036604     -0.007002
     11.69520      1.19827     12.15422        -0.019469     -0.016495     -0.004660
     -4.51405     10.59702      2.02696         0.009598      0.004267      0.008304
      9.60108      2.59631      6.59542         0.003689      0.028436      0.010311
     11.68949      3.21528     14.04384         0.004795      0.024653     -0.031066
     -1.54871     11.06889      9.29726         0.011198      0.004143     -0.009544
     -1.32154      5.07737      9.20792         0.010207      0.013020     -0.029827
      3.22344      7.79068      9.34471        -0.008000      0.005412      0.026129
      5.42263      1.50742      4.70466         0.003655      0.000758      0.029899
      4.83803      8.86482      0.12221         0.004355      0.006627      0.012102
      3.22098      0.29683      0.32460         0.005071     -0.000250     -0.001837
     10.36278      4.36375      4.93220        -0.008954     -0.003691     -0.002469
      5.29303      6.80187      4.87732        -0.005218      0.011546     -0.088972
     -3.20851      7.49544      8.98077        -0.002594     -0.017545      0.050709
      1.74344      4.90774      9.09318        -0.007495     -0.003431      0.067561
      3.89179      4.12862      4.57334         0.007067     -0.010721      0.006150
      3.69252     11.59993     13.78050         0.007843     -0.004429     -0.006351
     -4.75226      8.48544      0.06683         0.004424     -0.009939      0.040674
      8.62128      0.75292      4.50866        -0.004819      0.024519     -0.061887
      2.00446     10.48440      9.14468        -0.016457     -0.007474     -0.043229
      2.24996      2.89868     13.94666         0.003707     -0.003247     -0.006288
      8.20142      6.28126      4.64326        -0.008668     -0.009542      0.036042
 -----------------------------------------------------------------------------------
    total drift:                                0.917963      0.352537     -0.491144


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.13335791 eV

  energy  without entropy=    -1003.13335791  energy(sigma->0) =    -1003.13335791
 
 d Force =-0.1188008E-04[-0.184E-03, 0.161E-03]  d Energy =-0.9750950E-04 0.856E-04
 d Force = 0.1224462E+01[ 0.122E+01, 0.122E+01]  d Ewald  = 0.1520808E+01-0.296E+00


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


    POTLOK:  cpu time      2.2424: real time      2.2484


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


 stress matrix after NEB project (eV)
      0.20716     -0.06524      0.10551
     -0.06595      0.19343     -0.09294
      0.10507     -0.09075      0.21551
  FORCES: max atom, RMS     0.089870    0.034783
  FORCE total and by dimension    0.363147    0.088972
  Stress total and by dimension    0.417639    0.215506


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


    WAVPRE:  cpu time      0.0168: real time      0.0171
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      44224.63 KBytes
  max/ min on nodes  :       1691.98        958.42

    ORTHCH:  cpu time      0.1564: real time      0.1570
    POTLOK:  cpu time      2.2060: real time      2.2119
    EDDIAG:  cpu time      0.4722: real time      0.4734
     LOOP+:  cpu time    216.9367: real time    217.5545


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      2.5285: real time      2.5357
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5366: real time      2.5438

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.1211967E-03  (-0.4113553E-02)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1543720 magnetization       0.0363242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63972.49503418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67944336
  PAW double counting   =     84684.57281289   -92118.62732591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.43877622
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13323673 eV

  energy without entropy =    -1003.13323673  energy(sigma->0) =    -1003.13323673


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




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


    TRIAL :  cpu time      2.9884: real time      2.9967
    CORREC:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.9891: real time      2.9978

 eigenvalue-minimisations  :  3470
 total energy-change (2. order) :-0.1634123E-03  (-0.1634135E-03)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1543720 magnetization       0.0363242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63972.49503418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67944336
  PAW double counting   =     84684.57281289   -92118.62732591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.43893964
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13340014 eV

  energy without entropy =    -1003.13340014  energy(sigma->0) =    -1003.13340014


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




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


    TRIAL :  cpu time      3.3528: real time      3.3640
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3538: real time      3.3654

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.1084135E-04  (-0.1084054E-04)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1543720 magnetization       0.0363242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63972.49503418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67944336
  PAW double counting   =     84684.57281289   -92118.62732591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.43895048
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13341098 eV

  energy without entropy =    -1003.13341098  energy(sigma->0) =    -1003.13341098


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




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


    TRIAL :  cpu time      2.9866: real time      2.9949
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9879: real time      2.9963

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) :-0.1246168E-05  (-0.1246484E-05)
 number of electron     770.9999719 magnetization       0.9999999
 augmentation part      164.1543720 magnetization       0.0363242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63972.49503418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67944336
  PAW double counting   =     84684.57281289   -92118.62732591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.43895172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13341223 eV

  energy without entropy =    -1003.13341223  energy(sigma->0) =    -1003.13341223


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    TRIAL :  cpu time      2.1961: real time      2.2022
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1367: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      2.3339: real time      2.3408

 eigenvalue-minimisations  :  2450
 total energy-change (2. order) :-0.9755604E-07  (-0.9662542E-07)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1533994 magnetization       0.0362841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63972.49503418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67944336
  PAW double counting   =     84684.57281289   -92118.62732591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.43895182
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13341232 eV

  energy without entropy =    -1003.13341232  energy(sigma->0) =    -1003.13341232


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4361: real time      0.4373
    SETDIJ:  cpu time      1.7806: real time      1.7853
    TRIAL :  cpu time      1.6873: real time      1.6922
    CORREC:  cpu time      3.0410: real time      3.0495
    CHARGE:  cpu time      0.1364: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.0823: real time      7.1024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1303201E-04  (-0.3264844E-05)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1529237 magnetization       0.0362718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.75774054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.74622426
  PAW double counting   =     84682.32373777   -92116.30887331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.31241687
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342536 eV

  energy without entropy =    -1003.13342536  energy(sigma->0) =    -1003.13342536


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4439: real time      0.4451
    SETDIJ:  cpu time      1.7787: real time      1.7836
    TRIAL :  cpu time      1.8526: real time      1.8579
    CORREC:  cpu time      3.0880: real time      3.0967
    CHARGE:  cpu time      0.1528: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.3169: real time      7.3377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4712827E-05  (-0.1054222E-05)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1529446 magnetization       0.0362687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.63849952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.74089642
  PAW double counting   =     84682.27118041   -92116.21351825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.46913246
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13343007 eV

  energy without entropy =    -1003.13343007  energy(sigma->0) =    -1003.13343007


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5020: real time      0.5032
    SETDIJ:  cpu time      1.7702: real time      1.7751
    TRIAL :  cpu time      1.7391: real time      1.7443
    CORREC:  cpu time      3.1026: real time      3.1113
    CHARGE:  cpu time      0.1601: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      7.2748: real time      7.2955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2047746E-06  (-0.4773018E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1529991 magnetization       0.0362699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.60580883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73862353
  PAW double counting   =     84682.35503673   -92116.30605915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.49086549
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342986 eV

  energy without entropy =    -1003.13342986  energy(sigma->0) =    -1003.13342986


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




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


    POTLOK:  cpu time      0.5050: real time      0.5064
    SETDIJ:  cpu time      1.9135: real time      1.9188
    TRIAL :  cpu time      1.6944: real time      1.6992
    CORREC:  cpu time      3.0406: real time      3.0490
    CHARGE:  cpu time      0.1366: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2910: real time      7.3119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5689362E-06  (-0.3953171E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1529730 magnetization       0.0362701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.60604906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73825449
  PAW double counting   =     84682.40183334   -92116.36197755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.48113385
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342929 eV

  energy without entropy =    -1003.13342929  energy(sigma->0) =    -1003.13342929


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4347: real time      0.4359
    SETDIJ:  cpu time      1.7807: real time      1.7855
    TRIAL :  cpu time      1.6754: real time      1.6802
    CORREC:  cpu time      3.0379: real time      3.0466
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.0677: real time      7.0879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3402965E-06  (-0.3642397E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1529297 magnetization       0.0362701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.59021187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73719315
  PAW double counting   =     84682.43908930   -92116.40168495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.49345792
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342895 eV

  energy without entropy =    -1003.13342895  energy(sigma->0) =    -1003.13342895


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4340: real time      0.4351
    SETDIJ:  cpu time      1.7758: real time      1.7807
    TRIAL :  cpu time      1.7254: real time      1.7305
    CORREC:  cpu time      3.0451: real time      3.0536
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.1234: real time      8.5754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2718152E-06  (-0.3167005E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1528888 magnetization       0.0362702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.57250202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73608698
  PAW double counting   =     84682.47127727   -92116.43473505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.50919919
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342868 eV

  energy without entropy =    -1003.13342868  energy(sigma->0) =    -1003.13342868


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5067: real time      0.5081
    SETDIJ:  cpu time      1.7825: real time      1.7874
    TRIAL :  cpu time      1.7159: real time      1.7208
    CORREC:  cpu time      3.1279: real time      3.1366
    CHARGE:  cpu time      0.1665: real time      0.1671
    --------------------------------------------
      LOOP:  cpu time      7.3004: real time      7.3213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2582528E-06  (-0.2808874E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1528505 magnetization       0.0362704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.55683500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73511251
  PAW double counting   =     84682.49963981   -92116.46381365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.52317543
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342842 eV

  energy without entropy =    -1003.13342842  energy(sigma->0) =    -1003.13342842


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5167: real time      0.5180
    SETDIJ:  cpu time      1.8453: real time      1.8503
    TRIAL :  cpu time      1.6880: real time      1.6929
    CORREC:  cpu time      3.0806: real time      3.0892
    CHARGE:  cpu time      0.1367: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2684: real time      7.2889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2369488E-06  (-0.2529984E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1528146 magnetization       0.0362705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.54273374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73423881
  PAW double counting   =     84682.52505941   -92116.48985482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.53578118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342819 eV

  energy without entropy =    -1003.13342819  energy(sigma->0) =    -1003.13342819


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4356: real time      0.4366
    SETDIJ:  cpu time      1.7890: real time      1.7939
    TRIAL :  cpu time      1.6777: real time      1.6825
    CORREC:  cpu time      3.0436: real time      3.0523
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.0831: real time      7.1032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2119632E-06  (-0.2305046E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1527810 magnetization       0.0362707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.52987378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73344488
  PAW double counting   =     84682.54814649   -92116.51349803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.54729087
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342798 eV

  energy without entropy =    -1003.13342798  energy(sigma->0) =    -1003.13342798


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4356: real time      0.4366
    SETDIJ:  cpu time      1.7759: real time      1.7807
    TRIAL :  cpu time      1.8527: real time      1.8580
    CORREC:  cpu time      3.0782: real time      3.0868
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2802: real time      7.3007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1874723E-06  (-0.2118205E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1527497 magnetization       0.0362708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.51802910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73271613
  PAW double counting   =     84682.56931271   -92116.53517293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.55789793
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342779 eV

  energy without entropy =    -1003.13342779  energy(sigma->0) =    -1003.13342779


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




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4429: real time      0.4441
    SETDIJ:  cpu time      1.7700: real time      1.7747
    TRIAL :  cpu time      1.7114: real time      1.7164
    CORREC:  cpu time      3.0576: real time      3.0661
    CHARGE:  cpu time      0.1480: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      7.1307: real time      7.1510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1634762E-06  (-0.1961139E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1527205 magnetization       0.0362711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.50703823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73204221
  PAW double counting   =     84682.58884907   -92116.55518230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.56774172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342762 eV

  energy without entropy =    -1003.13342762  energy(sigma->0) =    -1003.13342762


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




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5073: real time      0.5089
    SETDIJ:  cpu time      1.9345: real time      1.9397
    TRIAL :  cpu time      1.7410: real time      1.7460
    CORREC:  cpu time      3.0690: real time      3.0775
    CHARGE:  cpu time      0.1363: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.3889: real time      7.4102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1405715E-06  (-0.1827315E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1526933 magnetization       0.0362714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.49677100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73141484
  PAW double counting   =     84682.60698064   -92116.57375950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.57693580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342748 eV

  energy without entropy =    -1003.13342748  energy(sigma->0) =    -1003.13342748


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




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4344: real time      0.4354
    SETDIJ:  cpu time      1.7892: real time      1.7941
    TRIAL :  cpu time      1.6821: real time      1.6869
    CORREC:  cpu time      3.0503: real time      3.0588
    CHARGE:  cpu time      0.1367: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.0937: real time      7.1138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1191802E-06  (-0.1711943E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1526680 magnetization       0.0362717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.48712438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73082741
  PAW double counting   =     84682.62390145   -92116.59110536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.58556982
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342736 eV

  energy without entropy =    -1003.13342736  energy(sigma->0) =    -1003.13342736


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




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4360: real time      0.4370
    SETDIJ:  cpu time      1.7870: real time      1.7919
    TRIAL :  cpu time      1.8084: real time      1.8137
    CORREC:  cpu time      3.1297: real time      3.1384
    CHARGE:  cpu time      0.1360: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.2981: real time      7.3190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9965152E-07  (-0.1609129E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1526446 magnetization       0.0362720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.47801590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73027460
  PAW double counting   =     84682.63976732   -92116.60738241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.59371422
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342727 eV

  energy without entropy =    -1003.13342727  energy(sigma->0) =    -1003.13342727


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




--------------------------------------- Iteration      9(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4367: real time      0.4379
    SETDIJ:  cpu time      1.8340: real time      1.8391
    TRIAL :  cpu time      1.7157: real time      1.7205
    CORREC:  cpu time      3.0855: real time      3.0943
    CHARGE:  cpu time      0.1622: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      7.2346: real time      7.2569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8249481E-07  (-0.1519736E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1526229 magnetization       0.0362724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.46939041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72975280
  PAW double counting   =     84682.65468910   -92116.62270453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.60141749
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342718 eV

  energy without entropy =    -1003.13342718  energy(sigma->0) =    -1003.13342718


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




--------------------------------------- Iteration      9(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4599: real time      0.4614
    SETDIJ:  cpu time      1.9265: real time      1.9317
    TRIAL :  cpu time      1.7816: real time      1.7870
    CORREC:  cpu time      3.1586: real time      3.1675
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.4648: real time      7.4863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6778282E-07  (-0.1435342E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1526028 magnetization       0.0362727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.46118652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72925806
  PAW double counting   =     84682.66878731   -92116.63719750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.60873180
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342711 eV

  energy without entropy =    -1003.13342711  energy(sigma->0) =    -1003.13342711


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




--------------------------------------- Iteration      9(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4369: real time      0.4379
    SETDIJ:  cpu time      1.7831: real time      1.7879
    TRIAL :  cpu time      1.6883: real time      1.6933
    CORREC:  cpu time      3.0711: real time      3.0797
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.1168: real time      7.1369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5475886E-07  (-0.1351313E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1525845 magnetization       0.0362731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.45338582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72878904
  PAW double counting   =     84682.68210913   -92116.65090883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.61567392
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342706 eV

  energy without entropy =    -1003.13342706  energy(sigma->0) =    -1003.13342706


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




--------------------------------------- Iteration      9(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4362: real time      0.4375
    SETDIJ:  cpu time      1.7882: real time      1.7929
    TRIAL :  cpu time      1.6921: real time      1.6972
    CORREC:  cpu time      3.1535: real time      3.1622
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.2146: real time      7.2348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4460162E-07  (-0.1270338E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1525678 magnetization       0.0362735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.44599463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72834590
  PAW double counting   =     84682.69465653   -92116.66383947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.62223868
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342702 eV

  energy without entropy =    -1003.13342702  energy(sigma->0) =    -1003.13342702


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




--------------------------------------- Iteration      9(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4390: real time      0.4403
    SETDIJ:  cpu time      1.8106: real time      1.8156
    TRIAL :  cpu time      1.7582: real time      1.7633
    CORREC:  cpu time      3.0917: real time      3.1003
    CHARGE:  cpu time      0.1364: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.2365: real time      7.2576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3755849E-07  (-0.1194507E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1525528 magnetization       0.0362739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.43900455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72792791
  PAW double counting   =     84682.70645836   -92116.67601954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.62843249
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342698 eV

  energy without entropy =    -1003.13342698  energy(sigma->0) =    -1003.13342698


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




--------------------------------------- Iteration      9(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4442: real time      0.4454
    SETDIJ:  cpu time      1.7824: real time      1.7873
    TRIAL :  cpu time      1.8284: real time      1.8336
    CORREC:  cpu time      3.1267: real time      3.1356
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3198: real time      7.3404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3296009E-07  (-0.1131020E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1525391 magnetization       0.0362743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.43239416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72753354
  PAW double counting   =     84682.71757024   -92116.68750393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.63427597
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342695 eV

  energy without entropy =    -1003.13342695  energy(sigma->0) =    -1003.13342695


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




--------------------------------------- Iteration      9(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4346: real time      0.4357
    SETDIJ:  cpu time      1.7863: real time      1.7912
    TRIAL :  cpu time      1.6866: real time      1.6916
    CORREC:  cpu time      3.0948: real time      3.1037
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.1402: real time      7.1604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2885645E-07  (-0.1082497E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1525266 magnetization       0.0362747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.42610100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72715891
  PAW double counting   =     84682.72810637   -92116.69841054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.63982400
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342692 eV

  energy without entropy =    -1003.13342692  energy(sigma->0) =    -1003.13342692


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




--------------------------------------- Iteration      9(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4358: real time      0.4370
    SETDIJ:  cpu time      1.7867: real time      1.7914
    TRIAL :  cpu time      1.6812: real time      1.6862
    CORREC:  cpu time      3.0820: real time      3.0907
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.1452: real time      7.1655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2412708E-07  (-0.1057920E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1525150 magnetization       0.0362750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.42004623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72679917
  PAW double counting   =     84682.73821030   -92116.70888623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.64514723
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342689 eV

  energy without entropy =    -1003.13342689  energy(sigma->0) =    -1003.13342689


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




--------------------------------------- Iteration      9(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4593: real time      0.4606
    SETDIJ:  cpu time      1.8259: real time      1.8309
    TRIAL :  cpu time      1.6934: real time      1.6982
    CORREC:  cpu time      3.1216: real time      3.1303
    CHARGE:  cpu time      0.1395: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.2407: real time      7.2637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1674925E-07  (-0.1062312E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1525041 magnetization       0.0362754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.41409820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72644639
  PAW double counting   =     84682.74810602   -92116.71916332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.65036111
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342688 eV

  energy without entropy =    -1003.13342688  energy(sigma->0) =    -1003.13342688


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




--------------------------------------- Iteration      9(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4379: real time      0.4391
    SETDIJ:  cpu time      1.7797: real time      1.7844
    TRIAL :  cpu time      1.8379: real time      1.8433
    CORREC:  cpu time      3.1448: real time      3.1535
    CHARGE:  cpu time      0.1366: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.3378: real time      7.3585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4351023E-08  (-0.1103597E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1524934 magnetization       0.0362758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.40809394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72609085
  PAW double counting   =     84682.75806858   -92116.72952708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.65560861
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342687 eV

  energy without entropy =    -1003.13342687  energy(sigma->0) =    -1003.13342687


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




--------------------------------------- Iteration      9(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4361: real time      0.4372
    SETDIJ:  cpu time      1.7776: real time      1.7824
    TRIAL :  cpu time      1.6858: real time      1.6908
    CORREC:  cpu time      3.0647: real time      3.0733
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.1018: real time      7.1221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1513399E-07  (-0.1190059E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1524828 magnetization       0.0362762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.40182245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72572003
  PAW double counting   =     84682.76845159   -92116.74034739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.66107200
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342689 eV

  energy without entropy =    -1003.13342689  energy(sigma->0) =    -1003.13342689


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




--------------------------------------- Iteration      9(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4361: real time      0.4371
    SETDIJ:  cpu time      1.8022: real time      1.8071
    TRIAL :  cpu time      1.6797: real time      1.6847
    CORREC:  cpu time      3.1235: real time      3.1322
    CHARGE:  cpu time      0.1489: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.1910: real time      7.2115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4390313E-07  (-0.1329701E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1524720 magnetization       0.0362766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.39502011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72531835
  PAW double counting   =     84682.77969344   -92116.75208372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.66697823
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342693 eV

  energy without entropy =    -1003.13342693  energy(sigma->0) =    -1003.13342693


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




--------------------------------------- Iteration      9(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4623: real time      0.4636
    SETDIJ:  cpu time      1.7721: real time      1.7768
    TRIAL :  cpu time      1.6797: real time      1.6847
    CORREC:  cpu time      3.0505: real time      3.0590
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.1057: real time      7.1260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8400821E-07  (-0.1500422E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1524611 magnetization       0.0362771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.38737072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72486724
  PAW double counting   =     84682.79232009   -92116.76529091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.67359605
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342701 eV

  energy without entropy =    -1003.13342701  energy(sigma->0) =    -1003.13342701


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




--------------------------------------- Iteration      9(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4378: real time      0.4391
    SETDIJ:  cpu time      1.7901: real time      1.7949
    TRIAL :  cpu time      1.7757: real time      1.7802
    CORREC:  cpu time      3.2002: real time      3.2092
    CHARGE:  cpu time      0.1454: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.3500: real time      7.3703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1300214E-06  (-0.1635403E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1524510 magnetization       0.0362776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.37867673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72435518
  PAW double counting   =     84682.80666597   -92116.78032659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.68108831
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342714 eV

  energy without entropy =    -1003.13342714  energy(sigma->0) =    -1003.13342714


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




--------------------------------------- Iteration      9(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4883: real time      0.4896
    SETDIJ:  cpu time      1.8059: real time      1.8108
    TRIAL :  cpu time      1.7313: real time      1.7363
    CORREC:  cpu time      3.0674: real time      3.0761
    CHARGE:  cpu time      0.1366: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.2306: real time      7.2510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1658191E-06  (-0.1909124E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1524415 magnetization       0.0362782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.36912388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72379326
  PAW double counting   =     84682.82244229   -92116.79689769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.68928462
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342731 eV

  energy without entropy =    -1003.13342731  energy(sigma->0) =    -1003.13342731


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




--------------------------------------- Iteration      9(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4363: real time      0.4374
    SETDIJ:  cpu time      1.8066: real time      1.8116
    TRIAL :  cpu time      1.6807: real time      1.6858
    CORREC:  cpu time      3.0678: real time      3.0763
    CHARGE:  cpu time      0.1448: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.1371: real time      7.1573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2270681E-06  (-0.2483175E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1524330 magnetization       0.0362788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.35787690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72313257
  PAW double counting   =     84682.84105696   -92116.81649856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.69888494
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342754 eV

  energy without entropy =    -1003.13342754  energy(sigma->0) =    -1003.13342754


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




--------------------------------------- Iteration      9(  36)  ---------------------------------------


    POTLOK:  cpu time      0.5004: real time      0.5018
    SETDIJ:  cpu time      1.7915: real time      1.7963
    TRIAL :  cpu time      1.7133: real time      1.7184
    CORREC:  cpu time      3.0652: real time      3.0737
    CHARGE:  cpu time      0.1434: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.2148: real time      7.2352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3339519E-06  (-0.3521350E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1524287 magnetization       0.0362796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.34311112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72226637
  PAW double counting   =     84682.86561460   -92116.84243248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.71140858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342787 eV

  energy without entropy =    -1003.13342787  energy(sigma->0) =    -1003.13342787


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




--------------------------------------- Iteration      9(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4962: real time      0.4977
    SETDIJ:  cpu time      1.7939: real time      1.7987
    TRIAL :  cpu time      1.7693: real time      1.7742
    CORREC:  cpu time      3.1862: real time      3.1953
    CHARGE:  cpu time      0.1473: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.3937: real time      7.4149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4867907E-06  (-0.2759550E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1524355 magnetization       0.0362801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.32195443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72102707
  PAW double counting   =     84682.90119457   -92116.88015033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.72918858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342836 eV

  energy without entropy =    -1003.13342836  energy(sigma->0) =    -1003.13342836


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




--------------------------------------- Iteration      9(  38)  ---------------------------------------


    POTLOK:  cpu time      0.5069: real time      0.5083
    SETDIJ:  cpu time      1.7814: real time      1.7863
    TRIAL :  cpu time      1.7199: real time      1.7250
    CORREC:  cpu time      3.0537: real time      3.0622
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.1994: real time      7.2199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3488385E-06  (-0.1503326E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1524451 magnetization       0.0362803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.30521295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72004812
  PAW double counting   =     84682.93009804   -92116.91096442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.74304083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342871 eV

  energy without entropy =    -1003.13342871  energy(sigma->0) =    -1003.13342871


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




--------------------------------------- Iteration      9(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4369: real time      0.4380
    SETDIJ:  cpu time      1.7923: real time      1.7972
    TRIAL :  cpu time      1.6821: real time      1.6871
    CORREC:  cpu time      3.0830: real time      3.0916
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.1318: real time      7.1522

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1787848E-06  (-0.1714223E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1524609 magnetization       0.0362804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.29601730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71951064
  PAW double counting   =     84682.94645179   -92116.92850413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.75051323
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342889 eV

  energy without entropy =    -1003.13342889  energy(sigma->0) =    -1003.13342889


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




--------------------------------------- Iteration      9(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4348: real time      0.4360
    SETDIJ:  cpu time      1.8373: real time      1.8421
    TRIAL :  cpu time      1.7439: real time      1.7491
    CORREC:  cpu time      3.0850: real time      3.0936
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.2450: real time      8.0819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2211164E-06  (-0.1521389E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1524803 magnetization       0.0362805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.28545306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71889276
  PAW double counting   =     84682.96556617   -92116.94909316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.75898515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342911 eV

  energy without entropy =    -1003.13342911  energy(sigma->0) =    -1003.13342911


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




--------------------------------------- Iteration      9(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4981: real time      0.4995
    SETDIJ:  cpu time      1.8338: real time      1.8388
    TRIAL :  cpu time      1.7128: real time      1.7177
    CORREC:  cpu time      3.5213: real time      3.5312
    CHARGE:  cpu time      0.1448: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.7118: real time      7.7335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1871085E-06  (-0.1129151E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1524985 magnetization       0.0362805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.27603847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71834134
  PAW double counting   =     84682.98308615   -92116.96805778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.76640387
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342929 eV

  energy without entropy =    -1003.13342929  energy(sigma->0) =    -1003.13342929


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




--------------------------------------- Iteration      9(  42)  ---------------------------------------


    POTLOK:  cpu time      0.5013: real time      0.5025
    SETDIJ:  cpu time      1.7869: real time      1.7918
    TRIAL :  cpu time      1.6872: real time      1.6924
    CORREC:  cpu time      3.0563: real time      3.0648
    CHARGE:  cpu time      0.1409: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      7.1732: real time      7.1939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1210719E-06  (-0.1011043E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1525181 magnetization       0.0362804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.26899499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71792876
  PAW double counting   =     84682.99647233   -92116.98259892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.77187993
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342941 eV

  energy without entropy =    -1003.13342941  energy(sigma->0) =    -1003.13342941


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




--------------------------------------- Iteration      9(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4335: real time      0.4347
    SETDIJ:  cpu time      1.7351: real time      1.7398
    TRIAL :  cpu time      1.6765: real time      1.6813
    CORREC:  cpu time     12.4200: real time     12.4547
    CHARGE:  cpu time      0.1388: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time     16.4049: real time     18.0643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1038570E-06  (-0.6890421E-07)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1526502 magnetization       0.0362806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.26272669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71755957
  PAW double counting   =     84683.00886959   -92116.99613903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.77663630
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13342952 eV

  energy without entropy =    -1003.13342952  energy(sigma->0) =    -1003.13342952


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




--------------------------------------- Iteration      9(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4391: real time      0.4404
    SETDIJ:  cpu time      1.7764: real time      1.7812
    TRIAL :  cpu time      1.7883: real time      1.7936
    CORREC:  cpu time      3.1842: real time      3.1931
    CHARGE:  cpu time      0.1361: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.3249: real time      7.3459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1008142E-05  (-0.4644825E-07)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1526751 magnetization       0.0362793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.22380118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71527970
  PAW double counting   =     84683.08502999   -92117.07924375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.80633861
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13343053 eV

  energy without entropy =    -1003.13343053  energy(sigma->0) =    -1003.13343053


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




--------------------------------------- Iteration      9(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4366: real time      0.4378
    SETDIJ:  cpu time      1.7893: real time      1.7942
    TRIAL :  cpu time      1.6798: real time      1.6844
    CORREC:  cpu time      3.0650: real time      3.0738
    EDDIAG:  cpu time      0.4551: real time      0.4564
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.5631: real time      7.5842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1720036E-07  (-0.8809769E-07)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1526982 magnetization       0.0362808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.63109530
  Ewald energy   TEWEN  =     -5702.73229357
  -Hartree energ DENC   =    -63973.22243360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71517585
  PAW double counting   =     84683.09288232   -92117.08839778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.80630068
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13343054 eV

  energy without entropy =    -1003.13343054  energy(sigma->0) =    -1003.13343054


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


  average scaling for gradient   0.8619


 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 -86.1906       2 -54.8532       3 -51.9018       4 -55.1844       5 -55.1022
       6 -50.7722       7 -50.6566       8 -52.1095       9 -50.3188      10-103.8432
      11-105.2120      12-104.0800      13-105.2208      14-105.4339      15-103.9665
      16-105.3604      17-106.3133      18-105.7186      19-105.4213      20-105.5141
      21-105.3484      22-104.2935      23-105.4944      24 -85.3691      25 -85.4565
      26 -86.3192      27 -85.2816      28 -85.4296      29 -85.6929      30 -85.2545
      31 -84.2816      32 -87.2428      33 -85.5408      34 -84.5013      35 -85.3676
      36 -85.5403      37 -86.3246      38-126.0960      39-122.9756      40-125.6343
      41-126.5666      42-127.8014      43-125.5034      44-125.4461      45-125.0657
      46-122.4080      47-123.4349      48-127.1524      49-125.4140      50-125.6298
      51-125.5542      52-125.3469      53-124.9410      54-125.2429      55-123.0779
      56-123.3551      57-122.6330      58-125.4216      59-126.5181      60-127.2343
      61-125.3820      62-125.5123      63-125.3885      64-124.6203      65-125.3372
      66-125.0757      67-125.3076      68-125.4694      69-122.6165      70-125.5224
      71-127.6232      72-122.5461      73-126.2854      74-123.8395      75-123.1395
      76-125.0397      77-127.6099      78-126.8526      79-126.7063      80-122.8518
      81-127.0204      82-124.3666      83-122.6104      84-125.9907      85-123.6859
      86-125.4154      87-125.8565      88-125.3797      89-125.5460      90-124.3847
      91-125.5201      92-123.7630      93-123.1293      94-126.7717      95-127.1290
      96-125.4683      97-125.4137      98-124.3605      99-124.9160     100-126.1313
     101-125.0471     102-126.9234     103-126.8617     104-127.1127     105-122.3834
     106-123.8986     107-125.6181     108-124.8344     109-123.3041
 
 
 
 E-fermi :   1.4113     XC(G=0):  -6.7452     alpha+bet : -6.1844

 Fermi energy:         1.4112502023

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1374      1.00000
      2    -141.0610      1.00000
      3    -140.8082      1.00000
      4    -138.0421      1.00000
      5    -137.8264      1.00000
      6    -136.7060      1.00000
      7    -136.5818      1.00000
      8    -136.2470      1.00000
      9    -113.5568      1.00000
     10    -107.1360      1.00000
     11    -106.5429      1.00000
     12    -106.3390      1.00000
     13    -106.3185      1.00000
     14    -106.2582      1.00000
     15    -106.2442      1.00000
     16    -106.1817      1.00000
     17    -106.1691      1.00000
     18    -106.0427      1.00000
     19    -106.0332      1.00000
     20    -105.1155      1.00000
     21    -104.9056      1.00000
     22    -104.7904      1.00000
     23    -104.6655      1.00000
     24     -95.3822      1.00000
     25     -95.3524      1.00000
     26     -95.3328      1.00000
     27     -95.3035      1.00000
     28     -95.2878      1.00000
     29     -95.2561      1.00000
     30     -95.0561      1.00000
     31     -95.0205      1.00000
     32     -95.0035      1.00000
     33     -92.3356      1.00000
     34     -92.2256      1.00000
     35     -92.2129      1.00000
     36     -92.1209      1.00000
     37     -92.0082      1.00000
     38     -91.9899      1.00000
     39     -90.9292      1.00000
     40     -90.9221      1.00000
     41     -90.9095      1.00000
     42     -90.8275      1.00000
     43     -90.7968      1.00000
     44     -90.7661      1.00000
     45     -90.4726      1.00000
     46     -90.4637      1.00000
     47     -90.4521      1.00000
     48     -69.5137      1.00000
     49     -69.4570      1.00000
     50     -69.4262      1.00000
     51     -66.9053      1.00000
     52     -66.8597      1.00000
     53     -66.8304      1.00000
     54     -66.2956      1.00000
     55     -66.2820      1.00000
     56     -66.2364      1.00000
     57     -66.1127      1.00000
     58     -66.0740      1.00000
     59     -66.0676      1.00000
     60     -66.0585      1.00000
     61     -66.0193      1.00000
     62     -66.0089      1.00000
     63     -66.0083      1.00000
     64     -66.0047      1.00000
     65     -66.0019      1.00000
     66     -65.9807      1.00000
     67     -65.9556      1.00000
     68     -65.9495      1.00000
     69     -65.9353      1.00000
     70     -65.9276      1.00000
     71     -65.9182      1.00000
     72     -65.9127      1.00000
     73     -65.8637      1.00000
     74     -65.8382      1.00000
     75     -65.8014      1.00000
     76     -65.7976      1.00000
     77     -65.7760      1.00000
     78     -65.7717      1.00000
     79     -65.7461      1.00000
     80     -65.7061      1.00000
     81     -64.8939      1.00000
     82     -64.8548      1.00000
     83     -64.7818      1.00000
     84     -64.6846      1.00000
     85     -64.6425      1.00000
     86     -64.5718      1.00000
     87     -64.5655      1.00000
     88     -64.5159      1.00000
     89     -64.4720      1.00000
     90     -64.4361      1.00000
     91     -64.4005      1.00000
     92     -64.3447      1.00000
     93     -26.5817      1.00000
     94     -25.9292      1.00000
     95     -25.7914      1.00000
     96     -25.3022      1.00000
     97     -25.0860      1.00000
     98     -25.0210      1.00000
     99     -24.9981      1.00000
    100     -24.8551      1.00000
    101     -24.7634      1.00000
    102     -24.7122      1.00000
    103     -24.5449      1.00000
    104     -24.4923      1.00000
    105     -24.3773      1.00000
    106     -24.2132      1.00000
    107     -23.8801      1.00000
    108     -23.8445      1.00000
    109     -23.7887      1.00000
    110     -23.6886      1.00000
    111     -23.4018      1.00000
    112     -23.2124      1.00000
    113     -23.1546      1.00000
    114     -23.1128      1.00000
    115     -23.0523      1.00000
    116     -23.0458      1.00000
    117     -23.0123      1.00000
    118     -22.9904      1.00000
    119     -22.8614      1.00000
    120     -22.7972      1.00000
    121     -22.7387      1.00000
    122     -22.6429      1.00000
    123     -22.5019      1.00000
    124     -22.3967      1.00000
    125     -22.2928      1.00000
    126     -22.2470      1.00000
    127     -22.2217      1.00000
    128     -22.1599      1.00000
    129     -22.1145      1.00000
    130     -22.1122      1.00000
    131     -22.0824      1.00000
    132     -22.0636      1.00000
    133     -22.0251      1.00000
    134     -21.9978      1.00000
    135     -21.9793      1.00000
    136     -21.9694      1.00000
    137     -21.9294      1.00000
    138     -21.8077      1.00000
    139     -21.7763      1.00000
    140     -21.7319      1.00000
    141     -21.5604      1.00000
    142     -21.4718      1.00000
    143     -21.3954      1.00000
    144     -21.2331      1.00000
    145     -21.1630      1.00000
    146     -21.0221      1.00000
    147     -20.8647      1.00000
    148     -20.7752      1.00000
    149     -20.4120      1.00000
    150     -20.3558      1.00000
    151     -20.0038      1.00000
    152     -19.9969      1.00000
    153     -19.9566      1.00000
    154     -19.8482      1.00000
    155     -19.5953      1.00000
    156     -19.3146      1.00000
    157     -19.2933      1.00000
    158     -19.1342      1.00000
    159     -19.0211      1.00000
    160     -18.9285      1.00000
    161     -18.8798      1.00000
    162     -18.8423      1.00000
    163     -18.6373      1.00000
    164     -18.4812      1.00000
    165     -15.0737      1.00000
    166     -14.3863      1.00000
    167     -14.0164      1.00000
    168     -13.8412      1.00000
    169     -13.3193      1.00000
    170     -12.8846      1.00000
    171     -12.8301      1.00000
    172     -12.6181      1.00000
    173     -12.4908      1.00000
    174     -12.3069      1.00000
    175     -12.0837      1.00000
    176     -11.9313      1.00000
    177     -11.6131      1.00000
    178     -11.5062      1.00000
    179     -11.3707      1.00000
    180     -11.3158      1.00000
    181     -11.0388      1.00000
    182     -10.9029      1.00000
    183     -10.8228      1.00000
    184     -10.6739      1.00000
    185     -10.6057      1.00000
    186     -10.4989      1.00000
    187     -10.3364      1.00000
    188     -10.2431      1.00000
    189     -10.1925      1.00000
    190     -10.0917      1.00000
    191      -9.9861      1.00000
    192      -9.8669      1.00000
    193      -9.8345      1.00000
    194      -9.6675      1.00000
    195      -9.5743      1.00000
    196      -9.5009      1.00000
    197      -9.3982      1.00000
    198      -9.3589      1.00000
    199      -9.2998      1.00000
    200      -9.1647      1.00000
    201      -9.0659      1.00000
    202      -8.9993      1.00000
    203      -8.9961      1.00000
    204      -8.9487      1.00000
    205      -8.8729      1.00000
    206      -8.8580      1.00000
    207      -8.8303      1.00000
    208      -8.7833      1.00000
    209      -8.7128      1.00000
    210      -8.6702      1.00000
    211      -8.6521      1.00000
    212      -8.5291      1.00000
    213      -8.4876      1.00000
    214      -8.4537      1.00000
    215      -8.3325      1.00000
    216      -8.2746      1.00000
    217      -8.2518      1.00000
    218      -8.1386      1.00000
    219      -8.0416      1.00000
    220      -8.0196      1.00000
    221      -7.9509      1.00000
    222      -7.8207      1.00000
    223      -7.7683      1.00000
    224      -7.7012      1.00000
    225      -7.6931      1.00000
    226      -7.6456      1.00000
    227      -7.5966      1.00000
    228      -7.5352      1.00000
    229      -7.4815      1.00000
    230      -7.4406      1.00000
    231      -7.4121      1.00000
    232      -7.3879      1.00000
    233      -7.3434      1.00000
    234      -7.2852      1.00000
    235      -7.0918      1.00000
    236      -7.0249      1.00000
    237      -6.9640      1.00000
    238      -6.9169      1.00000
    239      -6.8602      1.00000
    240      -6.7705      1.00000
    241      -6.7236      1.00000
    242      -6.6665      1.00000
    243      -6.6075      1.00000
    244      -6.5859      1.00000
    245      -6.5237      1.00000
    246      -6.5139      1.00000
    247      -6.4499      1.00000
    248      -6.4239      1.00000
    249      -6.3825      1.00000
    250      -6.3493      1.00000
    251      -6.3085      1.00000
    252      -6.2822      1.00000
    253      -6.2525      1.00000
    254      -6.2210      1.00000
    255      -6.2094      1.00000
    256      -6.1665      1.00000
    257      -6.1379      1.00000
    258      -6.1186      1.00000
    259      -6.0671      1.00000
    260      -6.0331      1.00000
    261      -6.0143      1.00000
    262      -5.9936      1.00000
    263      -5.9587      1.00000
    264      -5.9313      1.00000
    265      -5.9127      1.00000
    266      -5.8771      1.00000
    267      -5.8652      1.00000
    268      -5.8247      1.00000
    269      -5.8140      1.00000
    270      -5.8076      1.00000
    271      -5.7804      1.00000
    272      -5.7358      1.00000
    273      -5.6940      1.00000
    274      -5.6440      1.00000
    275      -5.6262      1.00000
    276      -5.6048      1.00000
    277      -5.6020      1.00000
    278      -5.5938      1.00000
    279      -5.5727      1.00000
    280      -5.5348      1.00000
    281      -5.5180      1.00000
    282      -5.4856      1.00000
    283      -5.4490      1.00000
    284      -5.4304      1.00000
    285      -5.4127      1.00000
    286      -5.3798      1.00000
    287      -5.3523      1.00000
    288      -5.3350      1.00000
    289      -5.3138      1.00000
    290      -5.2967      1.00000
    291      -5.2489      1.00000
    292      -5.2317      1.00000
    293      -5.2171      1.00000
    294      -5.1767      1.00000
    295      -5.1317      1.00000
    296      -5.1041      1.00000
    297      -5.0647      1.00000
    298      -5.0404      1.00000
    299      -5.0201      1.00000
    300      -4.9844      1.00000
    301      -4.9182      1.00000
    302      -4.8964      1.00000
    303      -4.8431      1.00000
    304      -4.8158      1.00000
    305      -4.7606      1.00000
    306      -4.7394      1.00000
    307      -4.6980      1.00000
    308      -4.6650      1.00000
    309      -4.6237      1.00000
    310      -4.5886      1.00000
    311      -4.5580      1.00000
    312      -4.5227      1.00000
    313      -4.4704      1.00000
    314      -4.4654      1.00000
    315      -4.3840      1.00000
    316      -4.3668      1.00000
    317      -4.3251      1.00000
    318      -4.3124      1.00000
    319      -4.2617      1.00000
    320      -4.2534      1.00000
    321      -4.2324      1.00000
    322      -4.2232      1.00000
    323      -4.1240      1.00000
    324      -4.0691      1.00000
    325      -4.0627      1.00000
    326      -4.0403      1.00000
    327      -4.0204      1.00000
    328      -3.9530      1.00000
    329      -3.9234      1.00000
    330      -3.9104      1.00000
    331      -3.8983      1.00000
    332      -3.8754      1.00000
    333      -3.8450      1.00000
    334      -3.8070      1.00000
    335      -3.7550      1.00000
    336      -3.7465      1.00000
    337      -3.7224      1.00000
    338      -3.7173      1.00000
    339      -3.7048      1.00000
    340      -3.6633      1.00000
    341      -3.6484      1.00000
    342      -3.5899      1.00000
    343      -3.5491      1.00000
    344      -3.5352      1.00000
    345      -3.4557      1.00000
    346      -3.3699      1.00000
    347      -3.3283      1.00000
    348      -3.3034      1.00000
    349      -3.2732      1.00000
    350      -3.2467      1.00000
    351      -3.2195      1.00000
    352      -3.1749      1.00000
    353      -3.1650      1.00000
    354      -3.0870      1.00000
    355      -3.0615      1.00000
    356      -3.0095      1.00000
    357      -2.9437      1.00000
    358      -2.9283      1.00000
    359      -2.8918      1.00000
    360      -2.8498      1.00000
    361      -2.8264      1.00000
    362      -2.7942      1.00000
    363      -2.7633      1.00000
    364      -2.6988      1.00000
    365      -2.6313      1.00000
    366      -2.5369      1.00000
    367      -2.5066      1.00000
    368      -2.4280      1.00000
    369      -2.3647      1.00000
    370      -2.2948      1.00000
    371      -2.1905      1.00000
    372      -1.9190      1.00000
    373      -1.8233      1.00000
    374      -1.8217      1.00000
    375      -1.7152      1.00000
    376      -1.6623      1.00000
    377      -1.5295      1.00000
    378      -1.4909      1.00000
    379      -1.3623      1.00000
    380      -1.1114      1.00000
    381      -0.1220      1.00000
    382      -0.1058      1.00000
    383      -0.0875      1.00000
    384      -0.0728      1.00000
    385      -0.0330      1.00000
    386       0.8963      1.00000
    387       3.1516      0.00000
    388       4.0717      0.00000
    389       4.1433      0.00000
    390       4.4180      0.00000
    391       4.4534      0.00000
    392       4.5036      0.00000
    393       4.7626      0.00000
    394       4.8214      0.00000
    395       4.9347      0.00000
    396       5.0924      0.00000
    397       5.1324      0.00000
    398       5.2445      0.00000
    399       5.2553      0.00000
    400       5.4072      0.00000
    401       5.4586      0.00000
    402       5.4766      0.00000
    403       5.5757      0.00000
    404       5.6317      0.00000
    405       5.6904      0.00000
    406       5.7251      0.00000
    407       5.7587      0.00000
    408       5.7826      0.00000
    409       5.9237      0.00000
    410       5.9676      0.00000
    411       6.0126      0.00000
    412       6.0282      0.00000
    413       6.0433      0.00000
    414       6.0998      0.00000
    415       6.1482      0.00000
    416       6.2004      0.00000
    417       6.2375      0.00000
    418       6.3028      0.00000
    419       6.3628      0.00000
    420       6.3991      0.00000
    421       6.4304      0.00000
    422       6.5155      0.00000
    423       6.5348      0.00000
    424       6.5401      0.00000
    425       6.6454      0.00000
    426       6.7168      0.00000
    427       6.7543      0.00000
    428       6.7715      0.00000
    429       6.8093      0.00000
    430       6.8687      0.00000
    431       6.9167      0.00000
    432       6.9353      0.00000
    433       6.9556      0.00000
    434       7.0301      0.00000
    435       7.0432      0.00000
    436       7.0682      0.00000
    437       7.1003      0.00000
    438       7.1459      0.00000
    439       7.1844      0.00000
    440       7.2155      0.00000
    441       7.2417      0.00000
    442       7.2841      0.00000
    443       7.3167      0.00000
    444       7.3593      0.00000
    445       7.4011      0.00000
    446       7.4438      0.00000
    447       7.4487      0.00000
    448       7.4689      0.00000
    449       7.4949      0.00000
    450       7.5392      0.00000
    451       7.5795      0.00000
    452       7.5865      0.00000
    453       7.6310      0.00000
    454       7.6412      0.00000
    455       7.6674      0.00000
    456       7.7029      0.00000
    457       7.7437      0.00000
    458       7.7602      0.00000
    459       7.7790      0.00000
    460       7.7940      0.00000
    461       7.8174      0.00000
    462       7.8490      0.00000
    463       7.8838      0.00000
    464       7.9225      0.00000
    465       7.9566      0.00000
    466       7.9844      0.00000
    467       8.0000      0.00000
    468       8.0277      0.00000
    469       8.0836      0.00000
    470       8.1100      0.00000
    471       8.1180      0.00000
    472       8.1334      0.00000
    473       8.1690      0.00000
    474       8.2036      0.00000
    475       8.2177      0.00000
    476       8.2434      0.00000
    477       8.2761      0.00000
    478       8.3298      0.00000
    479       8.3578      0.00000
    480       8.3675      0.00000
    481       8.3925      0.00000
    482       8.4322      0.00000
    483       8.4820      0.00000
    484       8.5178      0.00000
    485       8.5429      0.00000
    486       8.5740      0.00000
    487       8.5927      0.00000
    488       8.6075      0.00000
    489       8.6290      0.00000
    490       8.6707      0.00000
    491       8.7110      0.00000
    492       8.7449      0.00000
    493       8.7836      0.00000
    494       8.8362      0.00000
    495       8.8707      0.00000
    496       8.9001      0.00000
    497       8.9287      0.00000
    498       8.9832      0.00000
    499       8.9932      0.00000
    500       9.0522      0.00000
    501       9.0766      0.00000
    502       9.1094      0.00000
    503       9.1211      0.00000
    504       9.1770      0.00000
    505       9.2513      0.00000
    506       9.2620      0.00000
    507       9.2904      0.00000
    508       9.3173      0.00000
    509       9.3495      0.00000
    510       9.4269      0.00000
    511       9.4500      0.00000
    512       9.4727      0.00000
    513       9.5002      0.00000
    514       9.5207      0.00000
    515       9.5800      0.00000
    516       9.5992      0.00000
    517       9.6580      0.00000
    518       9.6765      0.00000
    519       9.7145      0.00000
    520       9.7361      0.00000
 Fermi energy:         1.4112502023

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1374      1.00000
      2    -141.0605      1.00000
      3    -140.8076      1.00000
      4    -138.0422      1.00000
      5    -137.8267      1.00000
      6    -136.7060      1.00000
      7    -136.5819      1.00000
      8    -136.2471      1.00000
      9    -113.4579      1.00000
     10    -107.1360      1.00000
     11    -106.5429      1.00000
     12    -106.3390      1.00000
     13    -106.3185      1.00000
     14    -106.2582      1.00000
     15    -106.2441      1.00000
     16    -106.1817      1.00000
     17    -106.1691      1.00000
     18    -106.0425      1.00000
     19    -106.0332      1.00000
     20    -105.1155      1.00000
     21    -104.9056      1.00000
     22    -104.7904      1.00000
     23    -104.6655      1.00000
     24     -95.3822      1.00000
     25     -95.3523      1.00000
     26     -95.3328      1.00000
     27     -95.3020      1.00000
     28     -95.2873      1.00000
     29     -95.2556      1.00000
     30     -95.0561      1.00000
     31     -95.0208      1.00000
     32     -95.0035      1.00000
     33     -92.3356      1.00000
     34     -92.2256      1.00000
     35     -92.2129      1.00000
     36     -92.1209      1.00000
     37     -92.0081      1.00000
     38     -91.9897      1.00000
     39     -90.9292      1.00000
     40     -90.9221      1.00000
     41     -90.9095      1.00000
     42     -90.8275      1.00000
     43     -90.7967      1.00000
     44     -90.7661      1.00000
     45     -90.4726      1.00000
     46     -90.4637      1.00000
     47     -90.4520      1.00000
     48     -69.3933      1.00000
     49     -69.3380      1.00000
     50     -69.3347      1.00000
     51     -66.9053      1.00000
     52     -66.8597      1.00000
     53     -66.8303      1.00000
     54     -66.2955      1.00000
     55     -66.2819      1.00000
     56     -66.2363      1.00000
     57     -66.1127      1.00000
     58     -66.0739      1.00000
     59     -66.0676      1.00000
     60     -66.0585      1.00000
     61     -66.0193      1.00000
     62     -66.0089      1.00000
     63     -66.0083      1.00000
     64     -66.0046      1.00000
     65     -66.0019      1.00000
     66     -65.9807      1.00000
     67     -65.9556      1.00000
     68     -65.9495      1.00000
     69     -65.9353      1.00000
     70     -65.9276      1.00000
     71     -65.9182      1.00000
     72     -65.9127      1.00000
     73     -65.8637      1.00000
     74     -65.8382      1.00000
     75     -65.8014      1.00000
     76     -65.7971      1.00000
     77     -65.7760      1.00000
     78     -65.7717      1.00000
     79     -65.7459      1.00000
     80     -65.7061      1.00000
     81     -64.8939      1.00000
     82     -64.8548      1.00000
     83     -64.7818      1.00000
     84     -64.6847      1.00000
     85     -64.6425      1.00000
     86     -64.5718      1.00000
     87     -64.5655      1.00000
     88     -64.5159      1.00000
     89     -64.4720      1.00000
     90     -64.4360      1.00000
     91     -64.4004      1.00000
     92     -64.3446      1.00000
     93     -26.5773      1.00000
     94     -25.9292      1.00000
     95     -25.7907      1.00000
     96     -25.3009      1.00000
     97     -25.0836      1.00000
     98     -25.0147      1.00000
     99     -24.9976      1.00000
    100     -24.8551      1.00000
    101     -24.7549      1.00000
    102     -24.7120      1.00000
    103     -24.5448      1.00000
    104     -24.4880      1.00000
    105     -24.3741      1.00000
    106     -24.2132      1.00000
    107     -23.8784      1.00000
    108     -23.8425      1.00000
    109     -23.7868      1.00000
    110     -23.6674      1.00000
    111     -23.4001      1.00000
    112     -23.2113      1.00000
    113     -23.1545      1.00000
    114     -23.1125      1.00000
    115     -23.0522      1.00000
    116     -23.0449      1.00000
    117     -23.0121      1.00000
    118     -22.9815      1.00000
    119     -22.8489      1.00000
    120     -22.7970      1.00000
    121     -22.7385      1.00000
    122     -22.6428      1.00000
    123     -22.5018      1.00000
    124     -22.3966      1.00000
    125     -22.2921      1.00000
    126     -22.2465      1.00000
    127     -22.2202      1.00000
    128     -22.1578      1.00000
    129     -22.1144      1.00000
    130     -22.1115      1.00000
    131     -22.0820      1.00000
    132     -22.0611      1.00000
    133     -22.0234      1.00000
    134     -21.9973      1.00000
    135     -21.9781      1.00000
    136     -21.9657      1.00000
    137     -21.9291      1.00000
    138     -21.8073      1.00000
    139     -21.7762      1.00000
    140     -21.7319      1.00000
    141     -21.5591      1.00000
    142     -21.4367      1.00000
    143     -21.3812      1.00000
    144     -21.2302      1.00000
    145     -21.1606      1.00000
    146     -21.0161      1.00000
    147     -20.8643      1.00000
    148     -20.7742      1.00000
    149     -20.4120      1.00000
    150     -20.3557      1.00000
    151     -20.0027      1.00000
    152     -19.9966      1.00000
    153     -19.9566      1.00000
    154     -19.8481      1.00000
    155     -19.5951      1.00000
    156     -19.3145      1.00000
    157     -19.2933      1.00000
    158     -19.1342      1.00000
    159     -19.0211      1.00000
    160     -18.9284      1.00000
    161     -18.8798      1.00000
    162     -18.8423      1.00000
    163     -18.6373      1.00000
    164     -18.4812      1.00000
    165     -15.0687      1.00000
    166     -14.3862      1.00000
    167     -14.0152      1.00000
    168     -13.8356      1.00000
    169     -13.3168      1.00000
    170     -12.8823      1.00000
    171     -12.8299      1.00000
    172     -12.6158      1.00000
    173     -12.4847      1.00000
    174     -12.3060      1.00000
    175     -12.0832      1.00000
    176     -11.9282      1.00000
    177     -11.6117      1.00000
    178     -11.5055      1.00000
    179     -11.3686      1.00000
    180     -11.3103      1.00000
    181     -11.0355      1.00000
    182     -10.8945      1.00000
    183     -10.8197      1.00000
    184     -10.6710      1.00000
    185     -10.6030      1.00000
    186     -10.4982      1.00000
    187     -10.3358      1.00000
    188     -10.2425      1.00000
    189     -10.1877      1.00000
    190     -10.0913      1.00000
    191      -9.9851      1.00000
    192      -9.8632      1.00000
    193      -9.8331      1.00000
    194      -9.6662      1.00000
    195      -9.5740      1.00000
    196      -9.5005      1.00000
    197      -9.3972      1.00000
    198      -9.3561      1.00000
    199      -9.2989      1.00000
    200      -9.1633      1.00000
    201      -9.0626      1.00000
    202      -8.9979      1.00000
    203      -8.9953      1.00000
    204      -8.9473      1.00000
    205      -8.8723      1.00000
    206      -8.8565      1.00000
    207      -8.8280      1.00000
    208      -8.7797      1.00000
    209      -8.7110      1.00000
    210      -8.6678      1.00000
    211      -8.6501      1.00000
    212      -8.5285      1.00000
    213      -8.4851      1.00000
    214      -8.4510      1.00000
    215      -8.3318      1.00000
    216      -8.2576      1.00000
    217      -8.2443      1.00000
    218      -8.1358      1.00000
    219      -8.0399      1.00000
    220      -8.0170      1.00000
    221      -7.9485      1.00000
    222      -7.8165      1.00000
    223      -7.7613      1.00000
    224      -7.6992      1.00000
    225      -7.6872      1.00000
    226      -7.6434      1.00000
    227      -7.5939      1.00000
    228      -7.5321      1.00000
    229      -7.4802      1.00000
    230      -7.4399      1.00000
    231      -7.4052      1.00000
    232      -7.3863      1.00000
    233      -7.3366      1.00000
    234      -7.2847      1.00000
    235      -7.0908      1.00000
    236      -7.0227      1.00000
    237      -6.9619      1.00000
    238      -6.9149      1.00000
    239      -6.8583      1.00000
    240      -6.7694      1.00000
    241      -6.7155      1.00000
    242      -6.6644      1.00000
    243      -6.6063      1.00000
    244      -6.5824      1.00000
    245      -6.5215      1.00000
    246      -6.5113      1.00000
    247      -6.4487      1.00000
    248      -6.4212      1.00000
    249      -6.3795      1.00000
    250      -6.3229      1.00000
    251      -6.2892      1.00000
    252      -6.2739      1.00000
    253      -6.2354      1.00000
    254      -6.2175      1.00000
    255      -6.2029      1.00000
    256      -6.1627      1.00000
    257      -6.1322      1.00000
    258      -6.1110      1.00000
    259      -6.0656      1.00000
    260      -6.0273      1.00000
    261      -6.0131      1.00000
    262      -5.9922      1.00000
    263      -5.9554      1.00000
    264      -5.9262      1.00000
    265      -5.9104      1.00000
    266      -5.8736      1.00000
    267      -5.8628      1.00000
    268      -5.8208      1.00000
    269      -5.8134      1.00000
    270      -5.8047      1.00000
    271      -5.7778      1.00000
    272      -5.7348      1.00000
    273      -5.6932      1.00000
    274      -5.6423      1.00000
    275      -5.6254      1.00000
    276      -5.6020      1.00000
    277      -5.6009      1.00000
    278      -5.5913      1.00000
    279      -5.5720      1.00000
    280      -5.5329      1.00000
    281      -5.5143      1.00000
    282      -5.4841      1.00000
    283      -5.4474      1.00000
    284      -5.4298      1.00000
    285      -5.4122      1.00000
    286      -5.3786      1.00000
    287      -5.3511      1.00000
    288      -5.3339      1.00000
    289      -5.3125      1.00000
    290      -5.2941      1.00000
    291      -5.2473      1.00000
    292      -5.2302      1.00000
    293      -5.2161      1.00000
    294      -5.1742      1.00000
    295      -5.1288      1.00000
    296      -5.0981      1.00000
    297      -5.0627      1.00000
    298      -5.0398      1.00000
    299      -5.0181      1.00000
    300      -4.9803      1.00000
    301      -4.9176      1.00000
    302      -4.8946      1.00000
    303      -4.8395      1.00000
    304      -4.8040      1.00000
    305      -4.7580      1.00000
    306      -4.7291      1.00000
    307      -4.6931      1.00000
    308      -4.6634      1.00000
    309      -4.6219      1.00000
    310      -4.5842      1.00000
    311      -4.5575      1.00000
    312      -4.5208      1.00000
    313      -4.4654      1.00000
    314      -4.4644      1.00000
    315      -4.3828      1.00000
    316      -4.3649      1.00000
    317      -4.3233      1.00000
    318      -4.3074      1.00000
    319      -4.2614      1.00000
    320      -4.2521      1.00000
    321      -4.2319      1.00000
    322      -4.2219      1.00000
    323      -4.1237      1.00000
    324      -4.0653      1.00000
    325      -4.0609      1.00000
    326      -4.0351      1.00000
    327      -4.0173      1.00000
    328      -3.9515      1.00000
    329      -3.9215      1.00000
    330      -3.9071      1.00000
    331      -3.8974      1.00000
    332      -3.8746      1.00000
    333      -3.8446      1.00000
    334      -3.8060      1.00000
    335      -3.7543      1.00000
    336      -3.7448      1.00000
    337      -3.7213      1.00000
    338      -3.7145      1.00000
    339      -3.7044      1.00000
    340      -3.6612      1.00000
    341      -3.6478      1.00000
    342      -3.5890      1.00000
    343      -3.5485      1.00000
    344      -3.5338      1.00000
    345      -3.4548      1.00000
    346      -3.3696      1.00000
    347      -3.3281      1.00000
    348      -3.3028      1.00000
    349      -3.2727      1.00000
    350      -3.2375      1.00000
    351      -3.2177      1.00000
    352      -3.1719      1.00000
    353      -3.1625      1.00000
    354      -3.0807      1.00000
    355      -3.0565      1.00000
    356      -3.0045      1.00000
    357      -2.9420      1.00000
    358      -2.9275      1.00000
    359      -2.8914      1.00000
    360      -2.8496      1.00000
    361      -2.8254      1.00000
    362      -2.7933      1.00000
    363      -2.7601      1.00000
    364      -2.6960      1.00000
    365      -2.6297      1.00000
    366      -2.5366      1.00000
    367      -2.5062      1.00000
    368      -2.4276      1.00000
    369      -2.3645      1.00000
    370      -2.2940      1.00000
    371      -2.1904      1.00000
    372      -1.9189      1.00000
    373      -1.8232      1.00000
    374      -1.8217      1.00000
    375      -1.7144      1.00000
    376      -1.6622      1.00000
    377      -1.5294      1.00000
    378      -1.4907      1.00000
    379      -1.3622      1.00000
    380      -1.1111      1.00000
    381       0.0608      1.00000
    382       0.0679      1.00000
    383       0.0830      1.00000
    384       0.0966      1.00000
    385       0.3497      1.00000
    386       2.3703      0.00000
    387       3.2393      0.00000
    388       4.1392      0.00000
    389       4.2181      0.00000
    390       4.4422      0.00000
    391       4.5310      0.00000
    392       4.6476      0.00000
    393       4.8276      0.00000
    394       4.8537      0.00000
    395       5.0200      0.00000
    396       5.1741      0.00000
    397       5.2242      0.00000
    398       5.2765      0.00000
    399       5.3314      0.00000
    400       5.4389      0.00000
    401       5.4906      0.00000
    402       5.5024      0.00000
    403       5.6211      0.00000
    404       5.6537      0.00000
    405       5.7159      0.00000
    406       5.7859      0.00000
    407       5.7959      0.00000
    408       5.8175      0.00000
    409       5.9789      0.00000
    410       5.9926      0.00000
    411       6.0186      0.00000
    412       6.0466      0.00000
    413       6.0853      0.00000
    414       6.1488      0.00000
    415       6.1625      0.00000
    416       6.2216      0.00000
    417       6.2799      0.00000
    418       6.3136      0.00000
    419       6.3895      0.00000
    420       6.4250      0.00000
    421       6.4429      0.00000
    422       6.5364      0.00000
    423       6.5453      0.00000
    424       6.5919      0.00000
    425       6.6548      0.00000
    426       6.7229      0.00000
    427       6.7723      0.00000
    428       6.7955      0.00000
    429       6.8194      0.00000
    430       6.8947      0.00000
    431       6.9291      0.00000
    432       6.9448      0.00000
    433       6.9983      0.00000
    434       7.0457      0.00000
    435       7.0531      0.00000
    436       7.0803      0.00000
    437       7.1197      0.00000
    438       7.1760      0.00000
    439       7.1980      0.00000
    440       7.2323      0.00000
    441       7.2574      0.00000
    442       7.2932      0.00000
    443       7.3279      0.00000
    444       7.3645      0.00000
    445       7.4167      0.00000
    446       7.4539      0.00000
    447       7.4614      0.00000
    448       7.4825      0.00000
    449       7.5103      0.00000
    450       7.5432      0.00000
    451       7.5893      0.00000
    452       7.5929      0.00000
    453       7.6376      0.00000
    454       7.6509      0.00000
    455       7.6891      0.00000
    456       7.7147      0.00000
    457       7.7511      0.00000
    458       7.7746      0.00000
    459       7.7968      0.00000
    460       7.8052      0.00000
    461       7.8326      0.00000
    462       7.8554      0.00000
    463       7.8974      0.00000
    464       7.9361      0.00000
    465       7.9723      0.00000
    466       8.0005      0.00000
    467       8.0114      0.00000
    468       8.0363      0.00000
    469       8.0933      0.00000
    470       8.1157      0.00000
    471       8.1291      0.00000
    472       8.1429      0.00000
    473       8.1777      0.00000
    474       8.2123      0.00000
    475       8.2217      0.00000
    476       8.2624      0.00000
    477       8.2831      0.00000
    478       8.3384      0.00000
    479       8.3673      0.00000
    480       8.3770      0.00000
    481       8.4152      0.00000
    482       8.4394      0.00000
    483       8.4942      0.00000
    484       8.5283      0.00000
    485       8.5585      0.00000
    486       8.5790      0.00000
    487       8.6021      0.00000
    488       8.6146      0.00000
    489       8.6365      0.00000
    490       8.6851      0.00000
    491       8.7163      0.00000
    492       8.7549      0.00000
    493       8.7986      0.00000
    494       8.8562      0.00000
    495       8.8851      0.00000
    496       8.9087      0.00000
    497       8.9481      0.00000
    498       8.9894      0.00000
    499       8.9985      0.00000
    500       9.0545      0.00000
    501       9.0875      0.00000
    502       9.1171      0.00000
    503       9.1346      0.00000
    504       9.2003      0.00000
    505       9.2584      0.00000
    506       9.2684      0.00000
    507       9.3049      0.00000
    508       9.3257      0.00000
    509       9.3614      0.00000
    510       9.4438      0.00000
    511       9.4542      0.00000
    512       9.4883      0.00000
    513       9.5081      0.00000
    514       9.5275      0.00000
    515       9.5857      0.00000
    516       9.6119      0.00000
    517       9.6654      0.00000
    518       9.6894      0.00000
    519       9.7268      0.00000
    520       9.7743      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
-79.965  15.974 -16.257  -0.004   0.007  -0.010  -0.002   0.007
 15.974   3.731  -6.565  -0.001  -0.010   0.002  -0.002  -0.011
-16.257  -6.565  15.479   0.001   0.013  -0.003  -0.003   0.004
 -0.004  -0.001   0.001 -72.969   0.003  -0.013 -63.624   0.004
  0.007  -0.010   0.013   0.003 -72.938  -0.004   0.004 -63.594
 -0.010   0.002  -0.003  -0.013  -0.004 -72.982  -0.011  -0.003
 -0.002  -0.002  -0.003 -63.624   0.004  -0.011 -55.530   0.004
  0.007  -0.011   0.004   0.004 -63.594  -0.003   0.004 -55.503
 -0.008   0.001  -0.004  -0.011  -0.003 -63.635  -0.009  -0.002
  0.011   0.006  -0.029   8.754  -0.008  -0.009   5.164  -0.010
  0.046   0.020  -0.063  -0.008   8.749  -0.006  -0.010   5.141
 -0.002   0.002  -0.013  -0.009  -0.006   8.748  -0.008  -0.004
 -0.014   0.004  -0.007  -0.006  -0.002   0.001  -0.006  -0.002
  0.005   0.004  -0.000   0.017   0.002  -0.002   0.014   0.001
  0.029   0.004   0.046  -0.001   0.019   0.004  -0.001   0.011
 -0.004   0.002  -0.012  -0.002  -0.005   0.015  -0.002  -0.004
 -0.007   0.001  -0.002  -0.002  -0.001  -0.005  -0.002  -0.001
  0.014  -0.003   0.002   0.004   0.000  -0.003   0.003   0.000
  0.007  -0.001  -0.021  -0.014  -0.007   0.000  -0.016  -0.007
  0.013   0.011  -0.105  -0.001  -0.045   0.000   0.000  -0.038
  0.002  -0.004   0.012   0.000   0.008  -0.014   0.000   0.005
  0.006  -0.001   0.002   0.002   0.000   0.003   0.004   0.000
 -0.013   0.001  -0.002  -0.001   0.001   0.008  -0.000   0.002
 -0.016  -0.010   0.007   0.019   0.012   0.001   0.018   0.013
 -0.038  -0.045   0.022   0.000   0.067  -0.004   0.000   0.067
 -0.002   0.005  -0.000   0.001  -0.008   0.020   0.002  -0.007
 -0.005   0.001  -0.002  -0.004   0.001  -0.000  -0.004   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.000   0.002   0.000   0.001   0.003   0.001   0.001
 -0.002  -0.000   0.008   0.010   0.004   0.001   0.006   0.003
 -0.011  -0.001   0.033  -0.002   0.003   0.002  -0.002  -0.000
  0.002   0.000  -0.007   0.001   0.004   0.010   0.001   0.003
 -0.000  -0.000   0.001  -0.003  -0.001  -0.001  -0.002  -0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000  -0.000
  0.002   0.001  -0.001   0.002   0.000   0.005   0.002   0.000
  0.003   0.002   0.000   0.002  -0.003  -0.006   0.002  -0.003
  0.002   0.003   0.003  -0.029  -0.002  -0.006  -0.030  -0.004
  0.010   0.014   0.004   0.007   0.026  -0.011   0.007   0.015
 -0.003  -0.003   0.001  -0.006  -0.017  -0.030  -0.005  -0.014
  0.001   0.001  -0.001   0.006   0.003   0.004   0.006   0.002
 -0.000   0.000  -0.000  -0.006   0.001   0.003  -0.005   0.001
 pseudopotential strength for first ion, spin component:           2
-79.933  15.942 -16.261  -0.003  -0.017  -0.005  -0.003  -0.017
 15.942   3.753  -6.498  -0.002   0.003  -0.001  -0.002   0.004
-16.261  -6.498  15.869  -0.006  -0.046   0.002  -0.004  -0.027
 -0.003  -0.002  -0.006 -72.886   0.002  -0.000 -63.563   0.003
 -0.017   0.003  -0.046   0.002 -72.894   0.001   0.003 -63.548
 -0.005  -0.001   0.002  -0.000   0.001 -72.885  -0.001  -0.001
 -0.003  -0.002  -0.004 -63.563   0.003  -0.001 -55.482   0.004
 -0.017   0.004  -0.027   0.003 -63.548  -0.001   0.004 -55.454
 -0.004  -0.002   0.000  -0.001  -0.001 -63.563  -0.001  -0.003
  0.004   0.004  -0.000   8.825  -0.016   0.005   5.241  -0.018
 -0.025  -0.002   0.056  -0.016   8.619   0.020  -0.018   5.012
  0.006   0.005  -0.012   0.005   0.020   8.828   0.006   0.022
  0.000  -0.003   0.005  -0.004  -0.001   0.003  -0.004  -0.001
  0.003   0.008  -0.008   0.017  -0.001  -0.001   0.018  -0.001
  0.004   0.063  -0.071  -0.005  -0.009   0.005  -0.005  -0.006
 -0.000  -0.011   0.013  -0.001   0.001   0.016  -0.001   0.000
  0.001  -0.001   0.001  -0.005  -0.001  -0.004  -0.005  -0.001
 -0.003   0.001   0.002  -0.000  -0.001  -0.004  -0.001  -0.000
  0.011  -0.004  -0.024  -0.005  -0.001  -0.001  -0.002  -0.002
  0.095  -0.031  -0.147   0.004   0.010  -0.001   0.003   0.008
 -0.016   0.005   0.022  -0.001  -0.002  -0.005  -0.000  -0.002
 -0.001   0.000   0.000   0.004  -0.000   0.000   0.004  -0.000
  0.007   0.003  -0.000   0.005   0.003   0.001   0.006   0.003
 -0.025  -0.013   0.007  -0.034  -0.003   0.003  -0.035  -0.002
 -0.184  -0.084   0.041  -0.001  -0.055  -0.002  -0.001  -0.052
  0.030   0.013  -0.006   0.003   0.007  -0.032   0.003   0.007
  0.003   0.001  -0.000   0.001   0.001   0.005   0.001   0.001
 -0.001  -0.000   0.002  -0.000   0.000  -0.001  -0.000   0.000
 -0.002  -0.000   0.005  -0.004  -0.004   0.004  -0.003  -0.003
 -0.001  -0.001   0.000   0.026   0.011  -0.001   0.019   0.007
 -0.005  -0.003  -0.002  -0.000   0.068  -0.001  -0.000   0.049
  0.001   0.001   0.000  -0.001  -0.015   0.026  -0.001  -0.011
 -0.001  -0.000   0.002  -0.004  -0.001  -0.004  -0.003  -0.000
  0.000  -0.000  -0.000   0.002   0.000  -0.001   0.001   0.000
  0.002   0.001   0.001   0.001  -0.000   0.002   0.001  -0.000
  0.003   0.003   0.001   0.003   0.010  -0.005   0.005   0.010
  0.002  -0.000   0.002  -0.021  -0.022   0.005  -0.034  -0.024
  0.010  -0.003   0.009  -0.003  -0.133   0.011  -0.002  -0.144
 -0.002   0.000  -0.002   0.005   0.033  -0.021   0.004   0.034
  0.001   0.001  -0.000   0.005   0.001   0.001   0.006   0.001
 -0.000  -0.000   0.000  -0.002  -0.001   0.001  -0.003  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000
  0.005   1.101  -0.001  -0.088  -0.131  -0.047   0.095   0.140   0.050  -0.003  -0.006  -0.001   0.009  -0.058  -0.319   0.043
  0.005  -0.001   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.088   0.000   2.040   0.121   0.008  -0.060  -0.129  -0.009   0.003   0.003   0.000  -0.024   0.022  -0.005  -0.022
 -0.001  -0.131   0.003   0.121   2.894  -0.048  -0.129  -0.971   0.051   0.003   0.026  -0.001  -0.008  -0.044  -0.136   0.002
  0.000  -0.047  -0.000   0.008  -0.048   2.034  -0.009   0.051  -0.053   0.000  -0.001   0.003  -0.035  -0.023   0.030   0.006
 -0.000   0.095  -0.000  -0.060  -0.129  -0.009   0.087   0.138   0.010  -0.002  -0.004  -0.000   0.026  -0.025   0.006   0.024
  0.001   0.140  -0.003  -0.129  -0.971   0.051   0.138   1.058  -0.054  -0.004  -0.027   0.001   0.009   0.048   0.149  -0.002
 -0.000   0.050   0.000  -0.009   0.051  -0.053   0.010  -0.054   0.079  -0.000   0.001  -0.002   0.038   0.025  -0.033  -0.007
  0.000  -0.003   0.000   0.003   0.003   0.000  -0.002  -0.004  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.001
  0.001  -0.006   0.000   0.003   0.026  -0.001  -0.004  -0.027   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.004   0.000
  0.000  -0.001  -0.000   0.000  -0.001   0.003  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.001  -0.001   0.001   0.001
  0.000   0.009   0.000  -0.024  -0.008  -0.035   0.026   0.009   0.038  -0.001  -0.000  -0.001   2.000  -0.002   0.005  -0.002
 -0.000  -0.058   0.000   0.022  -0.044  -0.023  -0.025   0.048   0.025   0.002  -0.001  -0.001  -0.002   1.997  -0.016   0.001
 -0.001  -0.319   0.000  -0.005  -0.136   0.030   0.006   0.149  -0.033  -0.000  -0.004   0.001   0.005  -0.016   1.895   0.016
  0.000   0.043   0.000  -0.022   0.002   0.006   0.024  -0.002  -0.007  -0.001   0.000   0.001  -0.002   0.001   0.016   1.999
 -0.000   0.004  -0.000   0.010  -0.001  -0.024  -0.010   0.002   0.026  -0.000  -0.000  -0.001  -0.003   0.002   0.003  -0.000
 -0.000   0.002  -0.000  -0.002  -0.002   0.000   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.009   0.001  -0.001  -0.000
 -0.000   0.007   0.000   0.006   0.009   0.001  -0.007  -0.010  -0.000   0.000   0.000   0.000   0.001  -0.011   0.001  -0.001
 -0.001   0.027   0.000   0.008   0.074  -0.004  -0.008  -0.081   0.005   0.000   0.002  -0.000  -0.001   0.001  -0.007  -0.000
  0.000  -0.002  -0.000   0.000  -0.012   0.007   0.000   0.013  -0.009   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.012
 -0.000   0.000  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   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   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000   0.001   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   0.004   0.000   0.001   0.011  -0.001  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.002   0.000   0.002  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.001   0.001
  0.000   0.002   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.007   0.001  -0.000   0.002
  0.000  -0.001  -0.000  -0.010  -0.011  -0.000   0.005   0.009   0.000  -0.000  -0.000  -0.000  -0.001  -0.005   0.000   0.001
  0.002  -0.006  -0.000  -0.003  -0.046   0.002   0.004   0.038  -0.002  -0.000  -0.001   0.000  -0.001  -0.001  -0.006  -0.001
 -0.000   0.001   0.000   0.000   0.008  -0.010   0.000  -0.007   0.005  -0.000   0.000  -0.000   0.000   0.001   0.002  -0.004
  0.000   0.000   0.000   0.001   0.001   0.001  -0.000  -0.001  -0.001   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   0.000   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   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
  0.000  -0.001  -0.000   0.000  -0.005  -0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.000   0.000   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  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000
  0.000   0.637  -0.001  -0.105  -0.483   0.002   0.114   0.527  -0.003  -0.003  -0.015   0.000  -0.019   0.019   0.255  -0.056
 -0.000  -0.001   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   0.000
  0.000  -0.105   0.000   0.023   0.072   0.004  -0.022  -0.079  -0.004   0.001   0.002   0.000   0.004  -0.071  -0.016   0.003
 -0.001  -0.483   0.001   0.072   0.331   0.002  -0.079  -0.370  -0.001   0.002   0.010   0.000   0.007  -0.021  -0.191   0.026
  0.000   0.002  -0.000   0.004   0.002   0.010  -0.004  -0.001  -0.008   0.000   0.000   0.001  -0.017  -0.003  -0.004  -0.070
 -0.000   0.114  -0.000  -0.022  -0.079  -0.004   0.021   0.086   0.003  -0.001  -0.002  -0.000  -0.005   0.077   0.018  -0.003
  0.001   0.527  -0.001  -0.079  -0.370  -0.001   0.086   0.413  -0.001  -0.002  -0.012   0.000  -0.008   0.022   0.209  -0.029
 -0.000  -0.003   0.000  -0.004  -0.001  -0.008   0.003  -0.001   0.005  -0.000   0.000  -0.000   0.018   0.004   0.005   0.076
 -0.000  -0.003   0.000   0.001   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.003  -0.000   0.000
 -0.001  -0.015   0.000   0.002   0.010   0.000  -0.002  -0.012   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.007   0.001
  0.000   0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.003
 -0.000  -0.019   0.000   0.004   0.007  -0.017  -0.005  -0.008   0.018   0.000   0.000  -0.001  -0.004  -0.001  -0.007  -0.000
  0.000   0.019  -0.000  -0.071  -0.021  -0.003   0.077   0.022   0.004  -0.003  -0.001  -0.000  -0.001  -0.006   0.008  -0.004
  0.001   0.255  -0.002  -0.016  -0.191  -0.004   0.018   0.209   0.005  -0.000  -0.007  -0.000  -0.007   0.008   0.083  -0.019
 -0.000  -0.056   0.000   0.003   0.026  -0.070  -0.003  -0.029   0.076   0.000   0.001  -0.003  -0.000  -0.004  -0.019  -0.003
 -0.000  -0.004   0.000   0.013   0.002   0.001  -0.014  -0.003  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.002   0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.001
  0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.010  -0.001   0.000
  0.001  -0.017   0.000   0.002   0.012   0.000  -0.002  -0.012  -0.000   0.000   0.000   0.000   0.001  -0.001  -0.001   0.003
 -0.000   0.005  -0.000  -0.001  -0.003   0.001   0.001   0.004  -0.001  -0.000  -0.000   0.000   0.001   0.000   0.003   0.010
 -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   0.001   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
 -0.001  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -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   0.000  -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   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.000   0.001
  0.000   0.003  -0.000   0.004  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.008   0.002  -0.000
  0.001   0.007  -0.000  -0.001  -0.001   0.001   0.001   0.007  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.013  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.005  -0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001   0.008
 -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -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   0.000
  0.000   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   0.000  -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  -0.000  -0.000   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
 -0.000  -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  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2480: real time      0.2486
    STRESS:  cpu time      2.5118: real time      2.5188
    FORCOR:  cpu time      0.4378: real time      0.4390
    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  1006.63110  1006.63110  1006.63110
  Ewald     797.86326 -2355.88660 -4145.05375   637.48657   959.52126  -345.94927
  Hartree 23771.18055 20926.14243 19275.89298   476.94397   969.64680  -366.42753
  E(xc)   -4579.20794 -4579.15070 -4578.21142    -0.53118     0.40848    -0.26246
  Local  -39972.70813-33972.47989-30516.86448 -1110.93087 -1935.15955   711.61535
  n-local   445.86314   430.71316   417.84726     9.26119    -5.79026     1.64545
  augment  3755.88712  3755.68398  3753.64970    -1.14036     0.84891    -0.37211
  Kinetic 14774.68705 14788.54017 14786.32732   -11.14315    10.43872    -0.17172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.19614     0.19364     0.21871    -0.05383    -0.08564     0.07771
  in kB       0.13819     0.13643     0.15410    -0.03793    -0.06034     0.05475
  external pressure =        0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2273.96
      direct lattice vectors                 reciprocal lattice vectors
    13.707986133  0.197364784  0.050433737     0.072355800  0.041246347  0.000141098
    -6.682235718 11.722653672 -0.128485112    -0.001221413  0.084617918  0.000842984
     0.051915826 -0.139091511 14.037095652    -0.000271146  0.000626336  0.071247017

  length of vectors
    13.709499635 13.494050235 14.037880753     0.083286511  0.084630931  0.071250286


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.766E+03 0.463E+03 -.108E+04   -.765E+03 -.460E+03 0.109E+04   -.794E+00 -.283E+01 -.775E+01
   -.500E+02 0.234E+03 0.160E+03   0.432E+02 -.232E+03 -.158E+03   0.687E+01 -.112E+01 -.218E+01
   0.222E+02 -.276E+03 -.922E+02   -.237E+02 0.287E+03 0.942E+02   0.148E+01 -.114E+02 -.198E+01
   -.186E+03 -.185E+03 0.126E+03   0.186E+03 0.189E+03 -.126E+03   -.702E+00 -.404E+01 -.776E+00
   0.118E+03 0.854E+02 -.314E+03   -.113E+03 -.864E+02 0.311E+03   -.476E+01 0.105E+01 0.246E+01
   -.608E+02 -.309E+03 -.220E+03   0.586E+02 0.309E+03 0.221E+03   0.220E+01 0.167E+00 -.151E+01
   -.270E+03 -.120E+03 0.212E+03   0.271E+03 0.122E+03 -.213E+03   -.178E+01 -.139E+01 0.137E+01
   -.295E+02 0.351E+03 0.293E+03   0.194E+02 -.343E+03 -.284E+03   0.101E+02 -.786E+01 -.857E+01
   0.187E+02 0.343E+03 0.254E+03   -.174E+02 -.342E+03 -.253E+03   -.123E+01 -.156E+01 -.136E+01
   -.164E+03 -.177E+03 0.228E+03   0.163E+03 0.170E+03 -.231E+03   0.849E+00 0.720E+01 0.275E+01
   0.664E+02 0.298E+03 0.193E+03   -.539E+02 -.299E+03 -.194E+03   -.125E+02 0.155E+01 0.147E+01
   -.200E+03 0.271E+02 -.175E+03   0.208E+03 -.347E+02 0.173E+03   -.788E+01 0.763E+01 0.233E+01
   0.440E+02 -.402E+03 0.116E+03   -.504E+02 0.401E+03 -.117E+03   0.638E+01 0.786E+00 0.456E+00
   0.244E+03 -.880E+02 0.324E+03   -.245E+03 0.897E+02 -.316E+03   0.893E+00 -.172E+01 -.826E+01
   -.213E+03 -.143E+03 0.185E+03   0.212E+03 0.143E+03 -.192E+03   0.860E+00 -.361E+00 0.670E+01
   -.150E+03 0.272E+03 0.323E+03   0.155E+03 -.276E+03 -.324E+03   -.492E+01 0.445E+01 0.118E+01
   -.238E+03 0.884E+02 -.163E+03   0.237E+03 -.901E+02 0.170E+03   0.699E+00 0.167E+01 -.660E+01
   -.274E+03 0.111E+03 -.283E+03   0.273E+03 -.115E+03 0.275E+03   0.462E+00 0.388E+01 0.749E+01
   0.248E+03 -.661E+02 0.204E+03   -.247E+03 0.705E+02 -.193E+03   -.665E+00 -.436E+01 -.117E+02
   0.334E+03 -.144E+03 0.136E+03   -.323E+03 0.142E+03 -.144E+03   -.108E+02 0.244E+01 0.861E+01
   -.365E+02 -.304E+03 -.204E+03   0.259E+02 0.305E+03 0.206E+03   0.106E+02 -.129E+01 -.188E+01
   0.155E+03 0.185E+03 -.159E+03   -.157E+03 -.177E+03 0.163E+03   0.257E+01 -.791E+01 -.482E+01
   0.668E+02 -.275E+03 -.366E+03   -.658E+02 0.272E+03 0.354E+03   -.982E+00 0.272E+01 0.124E+02
   0.118E+03 0.612E+02 -.844E+02   -.119E+03 -.596E+02 0.902E+02   0.190E+01 -.167E+01 -.598E+01
   0.358E+02 0.631E+02 -.146E+03   -.330E+02 -.676E+02 0.144E+03   -.298E+01 0.466E+01 0.278E+01
   -.506E+02 -.130E+03 -.111E+03   0.553E+02 0.131E+03 0.107E+03   -.480E+01 -.710E+00 0.372E+01
   0.839E+02 -.113E+03 0.899E+02   -.877E+02 0.115E+03 -.859E+02   0.401E+01 -.289E+01 -.422E+01
   0.313E+02 -.152E+03 0.143E+03   -.318E+02 0.153E+03 -.149E+03   0.597E+00 -.244E+00 0.609E+01
   -.736E+02 0.692E+02 -.953E+02   0.740E+02 -.682E+02 0.102E+03   -.461E+00 -.102E+01 -.672E+01
   -.657E+02 0.123E+03 -.136E+03   0.617E+02 -.122E+03 0.131E+03   0.420E+01 -.135E+01 0.562E+01
   -.110E+03 0.148E+03 -.314E-01   0.110E+03 -.150E+03 -.218E+01   -.406E+00 0.245E+01 0.232E+01
   0.347E+02 0.941E+02 0.391E+02   -.342E+02 -.947E+02 -.344E+02   -.488E+00 0.669E+00 -.499E+01
   -.104E+03 -.568E+02 0.736E+02   0.101E+03 0.612E+02 -.716E+02   0.310E+01 -.463E+01 -.206E+01
   -.120E+03 -.588E+02 0.117E+03   0.121E+03 0.560E+02 -.117E+03   -.775E+00 0.294E+01 -.246E-01
   0.157E+03 0.175E+02 -.789E+02   -.151E+03 -.228E+02 0.774E+02   -.595E+01 0.559E+01 0.159E+01
   0.608E+02 -.716E+02 0.114E+03   -.589E+02 0.712E+02 -.120E+03   -.192E+01 0.370E+00 0.638E+01
   0.100E+03 0.109E+03 -.363E+02   -.984E+02 -.104E+03 0.381E+02   -.160E+01 -.479E+01 -.189E+01
   -.979E+02 0.233E+03 -.959E+02   0.137E+03 -.232E+03 0.977E+02   -.390E+02 -.168E+01 -.181E+01
   -.233E+03 0.217E+03 -.980E+02   0.252E+03 -.234E+03 0.944E+02   -.186E+02 0.164E+02 0.355E+01
   0.719E+02 -.118E+03 -.276E+03   -.529E+02 0.129E+03 0.298E+03   -.190E+02 -.118E+02 -.222E+02
   -.659E+02 -.246E+03 0.324E+03   0.813E+02 0.252E+03 -.350E+03   -.154E+02 -.577E+01 0.256E+02
   0.199E+03 0.159E+02 0.259E+03   -.206E+03 0.150E+01 -.282E+03   0.749E+01 -.175E+02 0.228E+02
   0.112E+02 -.123E+03 -.346E+03   0.116E+02 0.134E+03 0.368E+03   -.229E+02 -.118E+02 -.228E+02
   -.721E+02 -.104E+03 0.282E+03   0.941E+02 0.846E+02 -.297E+03   -.221E+02 0.191E+02 0.147E+02
   0.101E+03 -.131E+03 -.149E+03   -.713E+02 0.150E+03 0.152E+03   -.295E+02 -.181E+02 -.390E+01
   0.253E+03 -.215E+03 0.195E+03   -.274E+03 0.232E+03 -.196E+03   0.202E+02 -.170E+02 0.113E+01
   0.179E+03 -.187E+03 0.125E+03   -.193E+03 0.208E+03 -.123E+03   0.142E+02 -.213E+02 -.181E+01
   -.207E+03 -.774E+02 -.356E+03   0.211E+03 0.637E+02 0.382E+03   -.352E+01 0.137E+02 -.257E+02
   -.147E+03 -.153E+03 0.362E+03   0.167E+03 0.137E+03 -.383E+03   -.195E+02 0.164E+02 0.206E+02
   0.644E+02 0.101E+03 -.298E+03   -.835E+02 -.830E+02 0.319E+03   0.192E+02 -.180E+02 -.215E+02
   -.589E+02 0.117E+03 0.248E+03   0.339E+02 -.129E+03 -.266E+03   0.251E+02 0.117E+02 0.182E+02
   0.119E+03 0.142E+03 -.414E+03   -.139E+03 -.131E+03 0.443E+03   0.198E+02 -.113E+02 -.293E+02
   -.785E+02 0.349E+02 0.180E+03   0.575E+02 -.386E+02 -.184E+03   0.211E+02 0.370E+01 0.464E+01
   0.790E+02 0.148E+03 0.269E+02   -.943E+02 -.135E+03 -.132E+02   0.154E+02 -.126E+02 -.138E+02
   0.104E+03 0.149E+03 0.440E+03   -.109E+03 -.156E+03 -.465E+03   0.412E+01 0.768E+01 0.247E+02
   -.107E+03 -.844E+02 -.214E+03   0.104E+03 0.829E+02 0.235E+03   0.303E+01 0.159E+01 -.219E+02
   -.832E+02 -.162E+03 -.139E+03   0.800E+02 0.165E+03 0.151E+03   0.321E+01 -.239E+01 -.121E+02
   0.342E+03 0.903E+02 0.171E+03   -.365E+03 -.119E+03 -.175E+03   0.231E+02 0.291E+02 0.441E+01
   -.473E+02 0.466E+03 -.930E+01   0.641E+02 -.494E+03 0.162E+02   -.170E+02 0.280E+02 -.692E+01
   -.341E+03 -.271E+03 0.166E+02   0.351E+03 0.298E+03 -.969E+01   -.100E+02 -.270E+02 -.690E+01
   0.285E+03 0.553E+02 0.331E+02   -.312E+03 -.787E+02 -.308E+02   0.266E+02 0.234E+02 -.231E+01
   -.161E+03 0.316E+03 0.812E+02   0.196E+03 -.330E+03 -.786E+02   -.349E+02 0.143E+02 -.261E+01
   0.389E+03 -.136E+03 -.986E+02   -.414E+03 0.126E+03 0.124E+03   0.247E+02 0.103E+02 -.258E+02
   -.184E+03 0.456E+03 0.119E+02   0.208E+03 -.475E+03 0.522E+01   -.239E+02 0.189E+02 -.172E+02
   0.913E+02 -.379E+03 0.291E+02   -.115E+03 0.393E+03 -.507E+02   0.239E+02 -.138E+02 0.216E+02
   -.392E+03 0.708E+02 0.257E+02   0.419E+03 -.594E+02 -.394E+02   -.273E+02 -.115E+02 0.137E+02
   0.186E+03 -.468E+03 0.161E+02   -.221E+03 0.481E+03 -.169E+02   0.356E+02 -.132E+02 0.735E+00
   0.676E+02 -.358E+03 0.731E+02   -.932E+02 0.376E+03 -.905E+02   0.257E+02 -.177E+02 0.174E+02
   -.348E+03 -.272E+03 -.242E+03   0.363E+03 0.290E+03 0.259E+03   -.154E+02 -.184E+02 -.169E+02
   -.369E+03 0.300E+02 -.752E+02   0.397E+03 -.105E+02 0.664E+02   -.283E+02 -.195E+02 0.884E+01
   0.303E+03 0.199E+03 -.117E+03   -.310E+03 -.229E+03 0.106E+03   0.715E+01 0.295E+02 0.110E+02
   0.962E+02 0.203E+03 0.157E+03   -.971E+02 -.207E+03 -.167E+03   0.825E+00 0.469E+01 0.106E+02
   0.522E+02 0.214E+03 0.150E+03   -.736E+02 -.207E+03 -.145E+03   0.215E+02 -.726E+01 -.498E+01
   -.393E+02 -.288E+03 -.165E+03   0.484E+02 0.296E+03 0.173E+03   -.910E+01 -.820E+01 -.879E+01
   -.839E+02 -.336E+03 -.370E+03   0.859E+02 0.351E+03 0.389E+03   -.203E+01 -.154E+02 -.189E+02
   0.197E+03 0.173E+03 -.306E+03   -.225E+03 -.156E+03 0.328E+03   0.282E+02 -.167E+02 -.220E+02
   -.115E+03 0.144E+03 0.303E+03   0.103E+03 -.152E+03 -.332E+03   0.125E+02 0.829E+01 0.288E+02
   -.509E+02 -.230E+03 0.370E+03   0.577E+02 0.230E+03 -.400E+03   -.684E+01 0.880E+00 0.309E+02
   -.174E+02 0.205E+03 -.466E+03   0.978E+01 -.205E+03 0.497E+03   0.764E+01 0.396E-01 -.309E+02
   0.758E+02 0.410E+03 0.295E+03   -.771E+02 -.430E+03 -.306E+03   0.135E+01 0.196E+02 0.112E+02
   0.193E+03 0.113E+03 -.260E+03   -.208E+03 -.123E+03 0.291E+03   0.148E+02 0.959E+01 -.312E+02
   -.117E+03 -.125E+03 0.383E+03   0.132E+03 0.104E+03 -.409E+03   -.152E+02 0.214E+02 0.255E+02
   -.341E+03 -.821E+02 0.449E+03   0.360E+03 0.825E+02 -.473E+03   -.184E+02 -.400E+00 0.241E+02
   0.237E+02 -.174E+03 -.401E+03   0.101E+01 0.180E+03 0.429E+03   -.248E+02 -.632E+01 -.281E+02
   0.550E+02 0.317E+03 0.464E+03   -.618E+02 -.332E+03 -.488E+03   0.686E+01 0.147E+02 0.238E+02
   0.145E+03 -.298E+02 0.281E+03   -.135E+03 0.524E+02 -.297E+03   -.101E+02 -.227E+02 0.167E+02
   -.132E+03 -.389E+01 -.321E+03   0.122E+03 -.159E+02 0.341E+03   0.985E+01 0.198E+02 -.206E+02
   0.204E+03 -.960E+02 0.345E+03   -.201E+03 0.122E+03 -.366E+03   -.267E+01 -.258E+02 0.210E+02
   0.703E+02 0.439E+02 0.329E+03   -.513E+02 -.244E+02 -.342E+03   -.191E+02 -.195E+02 0.128E+02
   -.896E+02 0.535E+02 -.248E+03   0.727E+02 -.732E+02 0.266E+03   0.170E+02 0.197E+02 -.184E+02
   -.212E+03 0.934E+02 -.313E+03   0.211E+03 -.120E+03 0.328E+03   0.704E+00 0.269E+02 -.144E+02
   0.345E+03 -.371E+03 0.164E+03   -.366E+03 0.388E+03 -.172E+03   0.207E+02 -.171E+02 0.820E+01
   0.184E+03 -.434E+03 0.484E+02   -.192E+03 0.456E+03 -.513E+02   0.806E+01 -.219E+02 0.292E+01
   0.642E+02 0.191E+03 -.199E+03   -.596E+02 -.194E+03 0.194E+03   -.455E+01 0.278E+01 0.496E+01
   -.215E+03 0.751E+00 -.210E+03   0.221E+03 -.119E+01 0.206E+03   -.596E+01 0.447E+00 0.406E+01
   -.113E+02 0.151E+03 -.988E+02   0.895E+01 -.146E+03 0.729E+02   0.236E+01 -.463E+01 0.260E+02
   0.309E+03 0.239E+03 -.660E+02   -.330E+03 -.253E+03 0.441E+02   0.218E+02 0.150E+02 0.220E+02
   -.304E+03 -.368E+02 0.237E+02   0.318E+03 0.480E+02 -.504E+02   -.142E+02 -.113E+02 0.267E+02
   -.309E+03 -.437E+02 -.550E+02   0.325E+03 0.570E+02 0.266E+02   -.162E+02 -.134E+02 0.286E+02
   0.128E+03 -.253E+03 -.618E+02   -.136E+03 0.262E+03 0.344E+02   0.772E+01 -.884E+01 0.274E+02
   0.326E+03 0.383E+02 0.231E+02   -.343E+03 -.502E+02 0.496E+01   0.171E+02 0.119E+02 -.281E+02
   -.117E+03 0.239E+03 0.147E+00   0.123E+03 -.250E+03 0.275E+02   -.562E+01 0.115E+02 -.276E+02
   0.119E+03 -.150E+03 0.179E+03   -.121E+03 0.155E+03 -.176E+03   0.185E+01 -.545E+01 -.368E+01
   0.306E+03 0.399E+02 0.365E+02   -.336E+03 -.496E+02 -.416E+02   0.303E+02 0.972E+01 0.518E+01
   -.311E+03 0.382E+03 -.632E+02   0.326E+03 -.401E+03 0.704E+02   -.158E+02 0.188E+02 -.726E+01
   -.174E+03 0.472E+03 -.659E+02   0.181E+03 -.496E+03 0.718E+02   -.646E+01 0.237E+02 -.600E+01
   -.188E+03 -.193E+03 0.658E+02   0.200E+03 0.194E+03 -.406E+02   -.121E+02 -.141E+01 -.253E+02
   -.268E+03 -.277E+03 0.164E+03   0.288E+03 0.290E+03 -.144E+03   -.206E+02 -.129E+02 -.201E+02
   0.448E+02 -.181E+02 -.115E+03   -.541E+02 0.735E+01 0.119E+03   0.934E+01 0.108E+02 -.323E+01
 -----------------------------------------------------------------------------------------------
   0.521E+01 0.899E+01 0.698E+01   0.160E-11 0.257E-12 0.239E-11   -.431E+01 -.864E+01 -.745E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.99340      1.50365      4.34225        -0.034269     -0.016478     -0.005675
     -1.38504      5.18216      7.61804         0.029970     -0.000102     -0.012039
     12.13360      2.88531      1.45029         0.013300     -0.008369      0.020763
      3.11284      7.80690      7.75633        -0.025195     -0.013163     -0.006851
      3.95562      3.93814      6.14504        -0.035741      0.006764      0.014858
     -1.29431     10.41991     10.77007         0.015970     -0.000465     -0.004370
      8.45721      6.69214      3.08553        -0.000497     -0.028386     -0.021549
      8.35878      1.47414      3.09604         0.015037     -0.017364     -0.002774
      8.58867      9.01223     12.66759        -0.004415      0.008934     -0.016054
     -3.80277     11.45441     12.55280        -0.000664      0.005982     -0.005906
      5.52917      8.81135     12.50467         0.001592     -0.000512     -0.015049
      8.50584      9.23632      1.65614         0.004415      0.005194      0.013249
      1.62730      2.83645      1.54239         0.002142      0.001510     -0.002996
     -1.40113      2.60527     12.46495         0.009198     -0.011226     -0.000208
      9.84788      4.15714      3.21687        -0.002717     -0.001206      0.023072
      5.40608      1.36958      2.95927         0.010961     -0.036619     -0.029025
      1.63962      5.07613     10.86973         0.003277      0.008220     -0.007856
      8.56281      1.25526      6.13260         0.014381     -0.011670      0.008804
     -1.38174     10.55061      7.70908         0.012129     -0.011205     -0.000490
      5.47380      6.77351      3.08784        -0.007782     -0.003452     -0.007906
      1.73364     10.56599     10.87305        -0.002319     -0.023399      0.016729
     -2.72592      7.81830     10.68484        -0.003350     -0.002356      0.000952
      8.47900      6.49171      6.27556         0.025104      0.001101      0.001797
     -1.44062      5.05981     10.78232        -0.012038      0.010763      0.010131
      5.49195      1.40146      6.20031        -0.016679     -0.015207     -0.024843
      5.45897      6.56802      6.34500         0.014031     -0.015327      0.064516
     -2.91027      7.76267      7.53651         0.037372      0.039962     -0.037124
      3.88101      4.12900      2.98441         0.005825     -0.045687     -0.015134
      3.14939      7.79439     10.93263        -0.014280     -0.033098     -0.004209
     10.08025      4.01454      6.35684         0.001708     -0.004216      0.010337
      2.96597      0.09186      1.79542         0.004271     -0.001046      0.007698
      1.62842      5.15142      7.62562         0.015565      0.004339     -0.048701
      1.75272     10.43787      7.66293         0.017718     -0.005451      0.027840
      1.84600      2.58081     12.50442        -0.005316      0.004720     -0.005347
      5.27606      9.28503      1.51351        -0.020051      0.011083     -0.000022
      4.21381     11.67519     12.24650         0.046716      0.010375      0.018882
     10.75111      0.26967      1.35379         0.060650      0.015010     -0.003628
     11.99156      1.13338      1.39545        -0.007975     -0.010683     -0.000263
     -1.31286      8.79158     10.58781        -0.002366     -0.011620     -0.006334
     -0.02034      5.29310     11.27979         0.016657     -0.001051      0.002896
     -1.87313      6.61769      7.07016        -0.020186      0.012892     -0.013206
      2.12362      6.57845      7.25805         0.006675      0.012097      0.001958
      6.91401      1.62812      6.69952         0.002574      0.005612      0.004844
      5.03901     10.44259     12.00920        -0.005580      0.012735     -0.005927
      6.71390      9.67924      1.63118         0.039237      0.002882      0.008367
     -5.18658     10.44160     12.57589        -0.001451      0.001918     -0.001520
      8.51644      3.04615      3.22304         0.002051      0.029420     -0.003721
      4.84761      5.18188      6.74822         0.002571     -0.009076      0.009344
      4.73223      2.96713      2.51821        -0.016289      0.043112     -0.011207
      2.35186      8.98668     11.38051        -0.008730      0.011353      0.017153
      0.31257     10.21426      7.27468        -0.047223     -0.000875     -0.006153
      9.15545      5.03123      7.03207         0.004603     -0.004834      0.012419
      0.32208      2.52675     12.38876        -0.004279     -0.003954     -0.002107
      2.14429      1.33167      2.31723         0.003952     -0.019213      0.007257
      6.98656      6.54958      2.38935        -0.008305      0.005087      0.004089
     11.20850      3.29325      2.64184         0.019004     -0.005582     -0.003657
     -2.40478     10.89094     11.79833        -0.015523      0.003546      0.013867
     -1.93087      3.68022     11.17021         0.000269     -0.018019     -0.003486
     -2.22398      3.92738      7.05954        -0.016983     -0.009007     -0.007554
      4.57223      7.60497      7.10715         0.011245     -0.000828      0.002427
      4.86609      0.13616      6.72983         0.005775      0.014203     -0.022475
      4.56309      7.78926     11.43798        -0.005173     -0.007032      0.002589
      4.77774      8.31379      2.56677         0.002211     -0.020134      0.023261
      4.29356      0.10365      2.55632         0.010311      0.002490     -0.006266
     -4.15349      7.60001      6.68231        -0.013424     -0.004500     -0.009673
      2.36056      3.72662     11.61171         0.001287     -0.015215      0.000675
      2.43704      4.03314      2.55030         0.004737      0.008143      0.000274
      2.92524     11.71192     11.46681        -0.032193      0.000968     -0.018091
      8.88746      8.23230      2.98257         0.002904      0.014345      0.004666
      2.40113     11.61444      6.98007        -0.005988      0.006397      0.008852
      2.46417      4.14117      6.82533         0.019433     -0.004276     -0.016063
     -4.09620      8.27981     11.51362        -0.001154     -0.001345      0.000225
      9.54950      0.82048      2.04955        -0.044592      0.040387      0.043911
     -0.04183      2.94901      1.65848         0.000231      0.012732      0.012574
      0.15943     10.88818     11.30888        -0.010073     -0.003414      0.010699
     -2.35943      6.15073     11.21094        -0.000942      0.003511     -0.001652
      0.19070      5.02042      7.10220        -0.055180      0.001557     -0.001782
      2.52425      9.15383      7.13289         0.006505      0.005097     -0.001536
      4.62036      2.61171      6.75807        -0.003398     -0.010324      0.006980
      7.12618      8.41400     12.31124        -0.013716     -0.003852      0.003656
      4.38494     10.60675      1.86107         0.008421      0.010159      0.004379
      2.45946      1.30663     11.99823         0.003446     -0.013355     -0.018080
      9.52987      5.66157      2.48882        -0.017705      0.044253     -0.006869
      6.82910      6.68723      6.94151        -0.008323     -0.000929      0.003595
      6.98332      1.05360      2.40768         0.000015      0.000808     -0.006248
     -2.23255      9.07937      7.23601        -0.025290     -0.041214      0.004877
      2.46058      6.51029     11.31116         0.014979      0.016481      0.001657
      4.41598      5.47737      2.58749         0.027715      0.034831     -0.006802
     11.69511      1.19811     12.15459        -0.016230     -0.012964     -0.004705
     -4.51418     10.59721      2.02696         0.006680      0.003517      0.008122
      9.60099      2.59624      6.59552         0.003961      0.027188      0.009324
     11.68918      3.21518     14.04411         0.004184      0.022024     -0.027781
     -1.54881     11.06885      9.29745         0.010027      0.003415     -0.008769
     -1.32161      5.07726      9.20816         0.009953      0.010726     -0.026797
      3.22348      7.79070      9.34485        -0.006334      0.004714      0.024639
      5.42259      1.50724      4.70499         0.004842      0.000052      0.027646
      4.83801      8.86478      0.12210         0.004019      0.005830      0.011154
      3.22113      0.29687      0.32464         0.004849     -0.000136     -0.000033
     10.36280      4.36371      4.93231        -0.007622     -0.004273     -0.001085
      5.29296      6.80203      4.87728        -0.004514      0.010631     -0.080464
     -3.20859      7.49562      8.98119        -0.002129     -0.015323      0.042846
      1.74344      4.90778      9.09368        -0.007114     -0.002456      0.060741
      3.89160      4.12882      4.57355         0.006666     -0.008635      0.006654
      3.69227     11.59998     13.78081         0.006742     -0.004095     -0.005552
     -4.75227      8.48552      0.06680         0.003787     -0.008488      0.034956
      8.62120      0.75272      4.50861        -0.003697      0.021037     -0.054165
      2.00458     10.48465      9.14482        -0.014305     -0.006418     -0.040687
      2.24987      2.89884     13.94711         0.003449     -0.002389     -0.006349
      8.20133      6.28142      4.64340        -0.007999     -0.008593      0.031616
 -----------------------------------------------------------------------------------
    total drift:                                0.909027      0.354752     -0.466521


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.13343054 eV

  energy  without entropy=    -1003.13343054  energy(sigma->0) =    -1003.13343054
 
 d Force = 0.8164471E-04[ 0.623E-04, 0.101E-03]  d Energy = 0.7263265E-04 0.901E-05
 d Force =-0.6705007E+00[-0.671E+00,-0.670E+00]  d Ewald  =-0.8327438E+00 0.162E+00


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


    POTLOK:  cpu time      2.2774: real time      2.2836


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


 stress matrix after NEB project (eV)
      0.19614     -0.05313      0.07771
     -0.05383      0.19364     -0.08782
      0.07726     -0.08564      0.21871
  FORCES: max atom, RMS     0.081288    0.030302
  FORCE total and by dimension    0.316363    0.080464
  Stress total and by dimension    0.395695    0.218708


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


    WAVPRE:  cpu time      0.0167: real time      0.0169
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      44225.14 KBytes
  max/ min on nodes  :       1691.98        958.42

    ORTHCH:  cpu time      0.1630: real time      0.1637
    POTLOK:  cpu time      2.2462: real time      2.2524
    EDDIAG:  cpu time      0.4512: real time      0.4523
     LOOP+:  cpu time    323.3039: real time    328.0892


--------------------------------------- Ionic step       10  -------------------------------------------




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


    TRIAL :  cpu time      2.5126: real time      2.5198
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5194: real time      2.5266

 eigenvalue-minimisations  :  2980
 total energy-change (2. order) : 0.1896147E-04  (-0.5274731E-03)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1526982 magnetization       0.0362808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.62067365
  Ewald energy   TEWEN  =     -5702.43126510
  -Hartree energ DENC   =    -63973.26586330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70147364
  PAW double counting   =     84683.10211957   -92117.09781553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.03957610
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13341157 eV

  energy without entropy =    -1003.13341157  energy(sigma->0) =    -1003.13341157


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




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


    TRIAL :  cpu time      2.8170: real time      2.8247
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8183: real time      2.8261

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) :-0.2127454E-04  (-0.2127565E-04)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1526982 magnetization       0.0362808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.62067365
  Ewald energy   TEWEN  =     -5702.43126510
  -Hartree energ DENC   =    -63973.26586330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70147364
  PAW double counting   =     84683.10211957   -92117.09781553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.03959737
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13343284 eV

  energy without entropy =    -1003.13343284  energy(sigma->0) =    -1003.13343284


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




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


    TRIAL :  cpu time      3.2627: real time      3.2719
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2640: real time      3.2733

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.1455250E-05  (-0.1456265E-05)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1526982 magnetization       0.0362808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.62067365
  Ewald energy   TEWEN  =     -5702.43126510
  -Hartree energ DENC   =    -63973.26586330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70147364
  PAW double counting   =     84683.10211957   -92117.09781553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.03959883
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13343429 eV

  energy without entropy =    -1003.13343429  energy(sigma->0) =    -1003.13343429


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




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


    TRIAL :  cpu time      2.4654: real time      2.4720
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4664: real time      2.4734

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.1666340E-06  (-0.1646344E-06)
 number of electron     770.9999721 magnetization       0.9999999
 augmentation part      164.1526982 magnetization       0.0362808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.62067365
  Ewald energy   TEWEN  =     -5702.43126510
  -Hartree energ DENC   =    -63973.26586330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70147364
  PAW double counting   =     84683.10211957   -92117.09781553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.03959899
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13343446 eV

  energy without entropy =    -1003.13343446  energy(sigma->0) =    -1003.13343446


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    TRIAL :  cpu time      1.8688: real time      1.8740
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1362: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      2.0063: real time      2.0121

 eigenvalue-minimisations  :  1850
 total energy-change (2. order) :-0.1252920E-07  (-0.1317936E-07)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1537260 magnetization       0.0362384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.62067365
  Ewald energy   TEWEN  =     -5702.43126510
  -Hartree energ DENC   =    -63973.26586330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70147364
  PAW double counting   =     84683.10211957   -92117.09781553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.03959901
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13343447 eV

  energy without entropy =    -1003.13343447  energy(sigma->0) =    -1003.13343447


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4356: real time      0.4370
    SETDIJ:  cpu time      1.7757: real time      1.7804
    TRIAL :  cpu time      1.6864: real time      1.6912
    CORREC:  cpu time      3.0435: real time      3.0520
    CHARGE:  cpu time      0.1364: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.0784: real time      7.0987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1115720E-04  (-0.3177464E-06)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1535174 magnetization       0.0362339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.62067365
  Ewald energy   TEWEN  =     -5702.43126510
  -Hartree energ DENC   =    -63973.50458133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71300286
  PAW double counting   =     84682.85426618   -92116.88683196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.77555153
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13344563 eV

  energy without entropy =    -1003.13344563  energy(sigma->0) =    -1003.13344563


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4372: real time      0.4384
    SETDIJ:  cpu time      1.7865: real time      1.7913
    TRIAL :  cpu time      1.6793: real time      1.6839
    CORREC:  cpu time      3.1030: real time      3.1118
    CHARGE:  cpu time      0.1427: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.1494: real time      7.1699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5370093E-06  (-0.8956998E-07)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1535618 magnetization       0.0362348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.62067365
  Ewald energy   TEWEN  =     -5702.43126510
  -Hartree energ DENC   =    -63973.46134290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71113543
  PAW double counting   =     84682.82388527   -92116.83779366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.83558046
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13344617 eV

  energy without entropy =    -1003.13344617  energy(sigma->0) =    -1003.13344617


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4579
    SETDIJ:  cpu time      1.7917: real time      1.7966
    TRIAL :  cpu time      1.6940: real time      1.6989
    CORREC:  cpu time      3.1169: real time      3.1257
    CHARGE:  cpu time      0.1416: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      7.2018: real time      7.2222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2808956E-06  (-0.2017947E-07)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1535731 magnetization       0.0362351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.62067365
  Ewald energy   TEWEN  =     -5702.43126510
  -Hartree energ DENC   =    -63973.46872559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71137376
  PAW double counting   =     84682.83735474   -92116.85602616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.82367279
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13344589 eV

  energy without entropy =    -1003.13344589  energy(sigma->0) =    -1003.13344589


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4394: real time      0.4405
    SETDIJ:  cpu time      1.7664: real time      1.7712
    TRIAL :  cpu time      1.7843: real time      1.7895
    CORREC:  cpu time      3.1517: real time      3.1605
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.2828: real time      7.3050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1321459E-06  (-0.1201897E-07)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1535773 magnetization       0.0362353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.62067365
  Ewald energy   TEWEN  =     -5702.43126510
  -Hartree energ DENC   =    -63973.47016025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71139546
  PAW double counting   =     84682.84257200   -92116.86267457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.82082855
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13344576 eV

  energy without entropy =    -1003.13344576  energy(sigma->0) =    -1003.13344576


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




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


    POTLOK:  cpu time      0.4395: real time      0.4407
    SETDIJ:  cpu time      1.7988: real time      1.8037
    TRIAL :  cpu time      1.6808: real time      1.6856
    CORREC:  cpu time      3.0536: real time      3.0621
    EDDIAG:  cpu time      0.4574: real time      0.4587
    CHARGE:  cpu time      0.1362: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.5674: real time      7.5888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9052746E-07  (-0.9837924E-08)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1535783 magnetization       0.0362354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.62067365
  Ewald energy   TEWEN  =     -5702.43126510
  -Hartree energ DENC   =    -63973.47036199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71137254
  PAW double counting   =     84682.84607159   -92116.86691337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.81986459
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13344566 eV

  energy without entropy =    -1003.13344566  energy(sigma->0) =    -1003.13344566


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


  average scaling for gradient   0.8736


 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 -86.1898       2 -54.8533       3 -51.9020       4 -55.1845       5 -55.1025
       6 -50.7723       7 -50.6564       8 -52.1096       9 -50.3190      10-103.8434
      11-105.2120      12-104.0796      13-105.2212      14-105.4340      15-103.9666
      16-105.3609      17-106.3134      18-105.7189      19-105.4214      20-105.5138
      21-105.3484      22-104.2933      23-105.4942      24 -85.3690      25 -85.4566
      26 -86.3192      27 -85.2815      28 -85.4298      29 -85.6929      30 -85.2544
      31 -84.2817      32 -87.2425      33 -85.5408      34 -84.5013      35 -85.3675
      36 -85.5403      37 -86.3245      38-126.0964      39-122.9755      40-125.6344
      41-126.5667      42-127.8020      43-125.5034      44-125.4460      45-125.0655
      46-122.4081      47-123.4345      48-127.1525      49-125.4146      50-125.6296
      51-125.5543      52-125.3468      53-124.9411      54-125.2431      55-123.0776
      56-123.3551      57-122.6329      58-125.4216      59-126.5181      60-127.2345
      61-125.3821      62-125.5122      63-125.3884      64-124.6203      65-125.3370
      66-125.0758      67-125.3078      68-125.4691      69-122.6159      70-125.5225
      71-127.6238      72-122.5461      73-126.2854      74-123.8393      75-123.1395
      76-125.0397      77-127.6105      78-126.8526      79-126.7061      80-122.8517
      81-127.0207      82-124.3664      83-122.6104      84-125.9911      85-123.6858
      86-125.4158      87-125.8568      88-125.3796      89-125.5463      90-124.3849
      91-125.5202      92-123.7629      93-123.1292      94-126.7718      95-127.1289
      96-125.4684      97-125.4137      98-124.3605      99-124.9157     100-126.1309
     101-125.0468     102-126.9235     103-126.8617     104-127.1127     105-122.3832
     106-123.8988     107-125.6184     108-124.8344     109-123.3037
 
 
 
 E-fermi :   1.4111     XC(G=0):  -6.7451     alpha+bet : -6.1843

 Fermi energy:         1.4111035155

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1375      1.00000
      2    -141.0613      1.00000
      3    -140.8082      1.00000
      4    -138.0422      1.00000
      5    -137.8266      1.00000
      6    -136.7061      1.00000
      7    -136.5816      1.00000
      8    -136.2472      1.00000
      9    -113.5558      1.00000
     10    -107.1361      1.00000
     11    -106.5433      1.00000
     12    -106.3388      1.00000
     13    -106.3183      1.00000
     14    -106.2583      1.00000
     15    -106.2442      1.00000
     16    -106.1821      1.00000
     17    -106.1691      1.00000
     18    -106.0430      1.00000
     19    -106.0331      1.00000
     20    -105.1154      1.00000
     21    -104.9053      1.00000
     22    -104.7905      1.00000
     23    -104.6657      1.00000
     24     -95.3824      1.00000
     25     -95.3525      1.00000
     26     -95.3329      1.00000
     27     -95.3037      1.00000
     28     -95.2880      1.00000
     29     -95.2564      1.00000
     30     -95.0562      1.00000
     31     -95.0206      1.00000
     32     -95.0035      1.00000
     33     -92.3357      1.00000
     34     -92.2257      1.00000
     35     -92.2130      1.00000
     36     -92.1210      1.00000
     37     -92.0083      1.00000
     38     -91.9900      1.00000
     39     -90.9293      1.00000
     40     -90.9223      1.00000
     41     -90.9096      1.00000
     42     -90.8273      1.00000
     43     -90.7965      1.00000
     44     -90.7659      1.00000
     45     -90.4728      1.00000
     46     -90.4638      1.00000
     47     -90.4522      1.00000
     48     -69.5127      1.00000
     49     -69.4561      1.00000
     50     -69.4253      1.00000
     51     -66.9054      1.00000
     52     -66.8598      1.00000
     53     -66.8305      1.00000
     54     -66.2959      1.00000
     55     -66.2823      1.00000
     56     -66.2367      1.00000
     57     -66.1124      1.00000
     58     -66.0738      1.00000
     59     -66.0673      1.00000
     60     -66.0583      1.00000
     61     -66.0191      1.00000
     62     -66.0090      1.00000
     63     -66.0084      1.00000
     64     -66.0044      1.00000
     65     -66.0020      1.00000
     66     -65.9808      1.00000
     67     -65.9561      1.00000
     68     -65.9495      1.00000
     69     -65.9353      1.00000
     70     -65.9277      1.00000
     71     -65.9182      1.00000
     72     -65.9132      1.00000
     73     -65.8641      1.00000
     74     -65.8382      1.00000
     75     -65.8014      1.00000
     76     -65.7979      1.00000
     77     -65.7760      1.00000
     78     -65.7720      1.00000
     79     -65.7464      1.00000
     80     -65.7061      1.00000
     81     -64.8937      1.00000
     82     -64.8547      1.00000
     83     -64.7817      1.00000
     84     -64.6843      1.00000
     85     -64.6421      1.00000
     86     -64.5714      1.00000
     87     -64.5656      1.00000
     88     -64.5160      1.00000
     89     -64.4721      1.00000
     90     -64.4363      1.00000
     91     -64.4006      1.00000
     92     -64.3448      1.00000
     93     -26.5817      1.00000
     94     -25.9292      1.00000
     95     -25.7913      1.00000
     96     -25.3021      1.00000
     97     -25.0860      1.00000
     98     -25.0210      1.00000
     99     -24.9980      1.00000
    100     -24.8551      1.00000
    101     -24.7634      1.00000
    102     -24.7121      1.00000
    103     -24.5448      1.00000
    104     -24.4927      1.00000
    105     -24.3776      1.00000
    106     -24.2132      1.00000
    107     -23.8800      1.00000
    108     -23.8447      1.00000
    109     -23.7885      1.00000
    110     -23.6887      1.00000
    111     -23.4017      1.00000
    112     -23.2123      1.00000
    113     -23.1546      1.00000
    114     -23.1127      1.00000
    115     -23.0523      1.00000
    116     -23.0459      1.00000
    117     -23.0126      1.00000
    118     -22.9904      1.00000
    119     -22.8614      1.00000
    120     -22.7971      1.00000
    121     -22.7387      1.00000
    122     -22.6429      1.00000
    123     -22.5020      1.00000
    124     -22.3966      1.00000
    125     -22.2928      1.00000
    126     -22.2472      1.00000
    127     -22.2219      1.00000
    128     -22.1601      1.00000
    129     -22.1146      1.00000
    130     -22.1119      1.00000
    131     -22.0824      1.00000
    132     -22.0635      1.00000
    133     -22.0252      1.00000
    134     -21.9977      1.00000
    135     -21.9793      1.00000
    136     -21.9698      1.00000
    137     -21.9294      1.00000
    138     -21.8074      1.00000
    139     -21.7758      1.00000
    140     -21.7315      1.00000
    141     -21.5605      1.00000
    142     -21.4719      1.00000
    143     -21.3955      1.00000
    144     -21.2329      1.00000
    145     -21.1631      1.00000
    146     -21.0221      1.00000
    147     -20.8647      1.00000
    148     -20.7751      1.00000
    149     -20.4117      1.00000
    150     -20.3558      1.00000
    151     -20.0036      1.00000
    152     -19.9970      1.00000
    153     -19.9567      1.00000
    154     -19.8481      1.00000
    155     -19.5950      1.00000
    156     -19.3143      1.00000
    157     -19.2934      1.00000
    158     -19.1341      1.00000
    159     -19.0210      1.00000
    160     -18.9285      1.00000
    161     -18.8797      1.00000
    162     -18.8422      1.00000
    163     -18.6373      1.00000
    164     -18.4812      1.00000
    165     -15.0741      1.00000
    166     -14.3864      1.00000
    167     -14.0165      1.00000
    168     -13.8412      1.00000
    169     -13.3196      1.00000
    170     -12.8846      1.00000
    171     -12.8302      1.00000
    172     -12.6181      1.00000
    173     -12.4907      1.00000
    174     -12.3071      1.00000
    175     -12.0837      1.00000
    176     -11.9315      1.00000
    177     -11.6132      1.00000
    178     -11.5063      1.00000
    179     -11.3709      1.00000
    180     -11.3160      1.00000
    181     -11.0390      1.00000
    182     -10.9029      1.00000
    183     -10.8229      1.00000
    184     -10.6740      1.00000
    185     -10.6057      1.00000
    186     -10.4991      1.00000
    187     -10.3365      1.00000
    188     -10.2432      1.00000
    189     -10.1925      1.00000
    190     -10.0918      1.00000
    191      -9.9862      1.00000
    192      -9.8669      1.00000
    193      -9.8345      1.00000
    194      -9.6675      1.00000
    195      -9.5744      1.00000
    196      -9.5008      1.00000
    197      -9.3982      1.00000
    198      -9.3589      1.00000
    199      -9.2997      1.00000
    200      -9.1647      1.00000
    201      -9.0659      1.00000
    202      -8.9992      1.00000
    203      -8.9961      1.00000
    204      -8.9487      1.00000
    205      -8.8729      1.00000
    206      -8.8581      1.00000
    207      -8.8304      1.00000
    208      -8.7835      1.00000
    209      -8.7128      1.00000
    210      -8.6702      1.00000
    211      -8.6521      1.00000
    212      -8.5291      1.00000
    213      -8.4877      1.00000
    214      -8.4537      1.00000
    215      -8.3325      1.00000
    216      -8.2746      1.00000
    217      -8.2520      1.00000
    218      -8.1387      1.00000
    219      -8.0417      1.00000
    220      -8.0196      1.00000
    221      -7.9509      1.00000
    222      -7.8207      1.00000
    223      -7.7683      1.00000
    224      -7.7012      1.00000
    225      -7.6930      1.00000
    226      -7.6456      1.00000
    227      -7.5966      1.00000
    228      -7.5353      1.00000
    229      -7.4816      1.00000
    230      -7.4407      1.00000
    231      -7.4121      1.00000
    232      -7.3881      1.00000
    233      -7.3436      1.00000
    234      -7.2852      1.00000
    235      -7.0919      1.00000
    236      -7.0250      1.00000
    237      -6.9641      1.00000
    238      -6.9170      1.00000
    239      -6.8603      1.00000
    240      -6.7705      1.00000
    241      -6.7236      1.00000
    242      -6.6664      1.00000
    243      -6.6075      1.00000
    244      -6.5859      1.00000
    245      -6.5237      1.00000
    246      -6.5139      1.00000
    247      -6.4499      1.00000
    248      -6.4240      1.00000
    249      -6.3825      1.00000
    250      -6.3494      1.00000
    251      -6.3085      1.00000
    252      -6.2824      1.00000
    253      -6.2526      1.00000
    254      -6.2210      1.00000
    255      -6.2095      1.00000
    256      -6.1665      1.00000
    257      -6.1379      1.00000
    258      -6.1186      1.00000
    259      -6.0671      1.00000
    260      -6.0331      1.00000
    261      -6.0144      1.00000
    262      -5.9935      1.00000
    263      -5.9588      1.00000
    264      -5.9313      1.00000
    265      -5.9128      1.00000
    266      -5.8771      1.00000
    267      -5.8651      1.00000
    268      -5.8247      1.00000
    269      -5.8140      1.00000
    270      -5.8075      1.00000
    271      -5.7805      1.00000
    272      -5.7358      1.00000
    273      -5.6940      1.00000
    274      -5.6440      1.00000
    275      -5.6263      1.00000
    276      -5.6048      1.00000
    277      -5.6021      1.00000
    278      -5.5939      1.00000
    279      -5.5726      1.00000
    280      -5.5349      1.00000
    281      -5.5181      1.00000
    282      -5.4858      1.00000
    283      -5.4491      1.00000
    284      -5.4304      1.00000
    285      -5.4127      1.00000
    286      -5.3798      1.00000
    287      -5.3523      1.00000
    288      -5.3350      1.00000
    289      -5.3138      1.00000
    290      -5.2966      1.00000
    291      -5.2489      1.00000
    292      -5.2317      1.00000
    293      -5.2171      1.00000
    294      -5.1767      1.00000
    295      -5.1317      1.00000
    296      -5.1042      1.00000
    297      -5.0647      1.00000
    298      -5.0405      1.00000
    299      -5.0201      1.00000
    300      -4.9844      1.00000
    301      -4.9183      1.00000
    302      -4.8964      1.00000
    303      -4.8432      1.00000
    304      -4.8160      1.00000
    305      -4.7608      1.00000
    306      -4.7394      1.00000
    307      -4.6980      1.00000
    308      -4.6650      1.00000
    309      -4.6237      1.00000
    310      -4.5886      1.00000
    311      -4.5580      1.00000
    312      -4.5227      1.00000
    313      -4.4705      1.00000
    314      -4.4655      1.00000
    315      -4.3839      1.00000
    316      -4.3668      1.00000
    317      -4.3252      1.00000
    318      -4.3124      1.00000
    319      -4.2618      1.00000
    320      -4.2535      1.00000
    321      -4.2324      1.00000
    322      -4.2232      1.00000
    323      -4.1241      1.00000
    324      -4.0691      1.00000
    325      -4.0627      1.00000
    326      -4.0403      1.00000
    327      -4.0204      1.00000
    328      -3.9530      1.00000
    329      -3.9234      1.00000
    330      -3.9105      1.00000
    331      -3.8982      1.00000
    332      -3.8753      1.00000
    333      -3.8450      1.00000
    334      -3.8070      1.00000
    335      -3.7550      1.00000
    336      -3.7466      1.00000
    337      -3.7224      1.00000
    338      -3.7172      1.00000
    339      -3.7047      1.00000
    340      -3.6634      1.00000
    341      -3.6484      1.00000
    342      -3.5899      1.00000
    343      -3.5490      1.00000
    344      -3.5352      1.00000
    345      -3.4557      1.00000
    346      -3.3698      1.00000
    347      -3.3282      1.00000
    348      -3.3035      1.00000
    349      -3.2732      1.00000
    350      -3.2466      1.00000
    351      -3.2194      1.00000
    352      -3.1748      1.00000
    353      -3.1650      1.00000
    354      -3.0869      1.00000
    355      -3.0614      1.00000
    356      -3.0094      1.00000
    357      -2.9437      1.00000
    358      -2.9284      1.00000
    359      -2.8918      1.00000
    360      -2.8498      1.00000
    361      -2.8264      1.00000
    362      -2.7942      1.00000
    363      -2.7632      1.00000
    364      -2.6988      1.00000
    365      -2.6313      1.00000
    366      -2.5370      1.00000
    367      -2.5066      1.00000
    368      -2.4280      1.00000
    369      -2.3646      1.00000
    370      -2.2947      1.00000
    371      -2.1904      1.00000
    372      -1.9187      1.00000
    373      -1.8232      1.00000
    374      -1.8216      1.00000
    375      -1.7151      1.00000
    376      -1.6623      1.00000
    377      -1.5294      1.00000
    378      -1.4908      1.00000
    379      -1.3622      1.00000
    380      -1.1115      1.00000
    381      -0.1214      1.00000
    382      -0.1051      1.00000
    383      -0.0868      1.00000
    384      -0.0721      1.00000
    385      -0.0324      1.00000
    386       0.8962      1.00000
    387       3.1514      0.00000
    388       4.0714      0.00000
    389       4.1431      0.00000
    390       4.4180      0.00000
    391       4.4532      0.00000
    392       4.5035      0.00000
    393       4.7624      0.00000
    394       4.8211      0.00000
    395       4.9345      0.00000
    396       5.0923      0.00000
    397       5.1322      0.00000
    398       5.2444      0.00000
    399       5.2551      0.00000
    400       5.4069      0.00000
    401       5.4584      0.00000
    402       5.4765      0.00000
    403       5.5754      0.00000
    404       5.6315      0.00000
    405       5.6902      0.00000
    406       5.7249      0.00000
    407       5.7585      0.00000
    408       5.7825      0.00000
    409       5.9235      0.00000
    410       5.9673      0.00000
    411       6.0125      0.00000
    412       6.0281      0.00000
    413       6.0433      0.00000
    414       6.0996      0.00000
    415       6.1481      0.00000
    416       6.2003      0.00000
    417       6.2374      0.00000
    418       6.3026      0.00000
    419       6.3627      0.00000
    420       6.3990      0.00000
    421       6.4302      0.00000
    422       6.5154      0.00000
    423       6.5348      0.00000
    424       6.5399      0.00000
    425       6.6454      0.00000
    426       6.7166      0.00000
    427       6.7541      0.00000
    428       6.7713      0.00000
    429       6.8092      0.00000
    430       6.8686      0.00000
    431       6.9166      0.00000
    432       6.9353      0.00000
    433       6.9554      0.00000
    434       7.0300      0.00000
    435       7.0432      0.00000
    436       7.0680      0.00000
    437       7.1002      0.00000
    438       7.1457      0.00000
    439       7.1843      0.00000
    440       7.2155      0.00000
    441       7.2417      0.00000
    442       7.2839      0.00000
    443       7.3167      0.00000
    444       7.3591      0.00000
    445       7.4010      0.00000
    446       7.4436      0.00000
    447       7.4485      0.00000
    448       7.4688      0.00000
    449       7.4948      0.00000
    450       7.5391      0.00000
    451       7.5794      0.00000
    452       7.5863      0.00000
    453       7.6309      0.00000
    454       7.6411      0.00000
    455       7.6672      0.00000
    456       7.7028      0.00000
    457       7.7436      0.00000
    458       7.7601      0.00000
    459       7.7789      0.00000
    460       7.7938      0.00000
    461       7.8172      0.00000
    462       7.8488      0.00000
    463       7.8836      0.00000
    464       7.9223      0.00000
    465       7.9564      0.00000
    466       7.9843      0.00000
    467       7.9998      0.00000
    468       8.0275      0.00000
    469       8.0835      0.00000
    470       8.1099      0.00000
    471       8.1178      0.00000
    472       8.1332      0.00000
    473       8.1689      0.00000
    474       8.2034      0.00000
    475       8.2175      0.00000
    476       8.2432      0.00000
    477       8.2760      0.00000
    478       8.3297      0.00000
    479       8.3576      0.00000
    480       8.3674      0.00000
    481       8.3924      0.00000
    482       8.4321      0.00000
    483       8.4819      0.00000
    484       8.5177      0.00000
    485       8.5427      0.00000
    486       8.5740      0.00000
    487       8.5925      0.00000
    488       8.6074      0.00000
    489       8.6289      0.00000
    490       8.6706      0.00000
    491       8.7109      0.00000
    492       8.7448      0.00000
    493       8.7835      0.00000
    494       8.8362      0.00000
    495       8.8706      0.00000
    496       8.9000      0.00000
    497       8.9286      0.00000
    498       8.9831      0.00000
    499       8.9932      0.00000
    500       9.0521      0.00000
    501       9.0764      0.00000
    502       9.1094      0.00000
    503       9.1209      0.00000
    504       9.1769      0.00000
    505       9.2514      0.00000
    506       9.2619      0.00000
    507       9.2903      0.00000
    508       9.3171      0.00000
    509       9.3493      0.00000
    510       9.4267      0.00000
    511       9.4499      0.00000
    512       9.4725      0.00000
    513       9.5001      0.00000
    514       9.5206      0.00000
    515       9.5799      0.00000
    516       9.5991      0.00000
    517       9.6579      0.00000
    518       9.6765      0.00000
    519       9.7143      0.00000
    520       9.7358      0.00000
 Fermi energy:         1.4111035155

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1375      1.00000
      2    -141.0608      1.00000
      3    -140.8077      1.00000
      4    -138.0423      1.00000
      5    -137.8269      1.00000
      6    -136.7061      1.00000
      7    -136.5817      1.00000
      8    -136.2473      1.00000
      9    -113.4570      1.00000
     10    -107.1361      1.00000
     11    -106.5432      1.00000
     12    -106.3388      1.00000
     13    -106.3183      1.00000
     14    -106.2583      1.00000
     15    -106.2442      1.00000
     16    -106.1821      1.00000
     17    -106.1691      1.00000
     18    -106.0428      1.00000
     19    -106.0331      1.00000
     20    -105.1154      1.00000
     21    -104.9053      1.00000
     22    -104.7905      1.00000
     23    -104.6657      1.00000
     24     -95.3823      1.00000
     25     -95.3525      1.00000
     26     -95.3329      1.00000
     27     -95.3022      1.00000
     28     -95.2875      1.00000
     29     -95.2558      1.00000
     30     -95.0562      1.00000
     31     -95.0208      1.00000
     32     -95.0036      1.00000
     33     -92.3357      1.00000
     34     -92.2257      1.00000
     35     -92.2130      1.00000
     36     -92.1210      1.00000
     37     -92.0083      1.00000
     38     -91.9898      1.00000
     39     -90.9293      1.00000
     40     -90.9223      1.00000
     41     -90.9097      1.00000
     42     -90.8273      1.00000
     43     -90.7965      1.00000
     44     -90.7658      1.00000
     45     -90.4728      1.00000
     46     -90.4638      1.00000
     47     -90.4521      1.00000
     48     -69.3925      1.00000
     49     -69.3372      1.00000
     50     -69.3339      1.00000
     51     -66.9053      1.00000
     52     -66.8597      1.00000
     53     -66.8304      1.00000
     54     -66.2958      1.00000
     55     -66.2822      1.00000
     56     -66.2366      1.00000
     57     -66.1124      1.00000
     58     -66.0737      1.00000
     59     -66.0673      1.00000
     60     -66.0583      1.00000
     61     -66.0190      1.00000
     62     -66.0090      1.00000
     63     -66.0084      1.00000
     64     -66.0044      1.00000
     65     -66.0020      1.00000
     66     -65.9807      1.00000
     67     -65.9561      1.00000
     68     -65.9495      1.00000
     69     -65.9353      1.00000
     70     -65.9276      1.00000
     71     -65.9182      1.00000
     72     -65.9132      1.00000
     73     -65.8641      1.00000
     74     -65.8382      1.00000
     75     -65.8014      1.00000
     76     -65.7974      1.00000
     77     -65.7760      1.00000
     78     -65.7720      1.00000
     79     -65.7462      1.00000
     80     -65.7061      1.00000
     81     -64.8937      1.00000
     82     -64.8547      1.00000
     83     -64.7817      1.00000
     84     -64.6843      1.00000
     85     -64.6421      1.00000
     86     -64.5714      1.00000
     87     -64.5656      1.00000
     88     -64.5160      1.00000
     89     -64.4721      1.00000
     90     -64.4362      1.00000
     91     -64.4006      1.00000
     92     -64.3448      1.00000
     93     -26.5772      1.00000
     94     -25.9292      1.00000
     95     -25.7907      1.00000
     96     -25.3009      1.00000
     97     -25.0836      1.00000
     98     -25.0146      1.00000
     99     -24.9975      1.00000
    100     -24.8551      1.00000
    101     -24.7549      1.00000
    102     -24.7119      1.00000
    103     -24.5448      1.00000
    104     -24.4884      1.00000
    105     -24.3744      1.00000
    106     -24.2131      1.00000
    107     -23.8783      1.00000
    108     -23.8427      1.00000
    109     -23.7866      1.00000
    110     -23.6674      1.00000
    111     -23.4001      1.00000
    112     -23.2112      1.00000
    113     -23.1545      1.00000
    114     -23.1125      1.00000
    115     -23.0522      1.00000
    116     -23.0449      1.00000
    117     -23.0124      1.00000
    118     -22.9815      1.00000
    119     -22.8488      1.00000
    120     -22.7969      1.00000
    121     -22.7385      1.00000
    122     -22.6428      1.00000
    123     -22.5019      1.00000
    124     -22.3965      1.00000
    125     -22.2921      1.00000
    126     -22.2466      1.00000
    127     -22.2204      1.00000
    128     -22.1581      1.00000
    129     -22.1144      1.00000
    130     -22.1113      1.00000
    131     -22.0820      1.00000
    132     -22.0611      1.00000
    133     -22.0235      1.00000
    134     -21.9972      1.00000
    135     -21.9780      1.00000
    136     -21.9662      1.00000
    137     -21.9292      1.00000
    138     -21.8071      1.00000
    139     -21.7758      1.00000
    140     -21.7315      1.00000
    141     -21.5592      1.00000
    142     -21.4369      1.00000
    143     -21.3813      1.00000
    144     -21.2300      1.00000
    145     -21.1607      1.00000
    146     -21.0160      1.00000
    147     -20.8643      1.00000
    148     -20.7742      1.00000
    149     -20.4117      1.00000
    150     -20.3557      1.00000
    151     -20.0025      1.00000
    152     -19.9967      1.00000
    153     -19.9566      1.00000
    154     -19.8479      1.00000
    155     -19.5949      1.00000
    156     -19.3143      1.00000
    157     -19.2934      1.00000
    158     -19.1341      1.00000
    159     -19.0210      1.00000
    160     -18.9284      1.00000
    161     -18.8797      1.00000
    162     -18.8422      1.00000
    163     -18.6372      1.00000
    164     -18.4811      1.00000
    165     -15.0692      1.00000
    166     -14.3864      1.00000
    167     -14.0154      1.00000
    168     -13.8356      1.00000
    169     -13.3171      1.00000
    170     -12.8822      1.00000
    171     -12.8300      1.00000
    172     -12.6159      1.00000
    173     -12.4845      1.00000
    174     -12.3062      1.00000
    175     -12.0833      1.00000
    176     -11.9284      1.00000
    177     -11.6119      1.00000
    178     -11.5056      1.00000
    179     -11.3688      1.00000
    180     -11.3105      1.00000
    181     -11.0356      1.00000
    182     -10.8946      1.00000
    183     -10.8198      1.00000
    184     -10.6711      1.00000
    185     -10.6030      1.00000
    186     -10.4984      1.00000
    187     -10.3359      1.00000
    188     -10.2426      1.00000
    189     -10.1878      1.00000
    190     -10.0914      1.00000
    191      -9.9852      1.00000
    192      -9.8632      1.00000
    193      -9.8331      1.00000
    194      -9.6662      1.00000
    195      -9.5741      1.00000
    196      -9.5005      1.00000
    197      -9.3972      1.00000
    198      -9.3562      1.00000
    199      -9.2988      1.00000
    200      -9.1633      1.00000
    201      -9.0626      1.00000
    202      -8.9978      1.00000
    203      -8.9954      1.00000
    204      -8.9473      1.00000
    205      -8.8723      1.00000
    206      -8.8565      1.00000
    207      -8.8281      1.00000
    208      -8.7799      1.00000
    209      -8.7110      1.00000
    210      -8.6679      1.00000
    211      -8.6501      1.00000
    212      -8.5285      1.00000
    213      -8.4851      1.00000
    214      -8.4510      1.00000
    215      -8.3318      1.00000
    216      -8.2577      1.00000
    217      -8.2444      1.00000
    218      -8.1359      1.00000
    219      -8.0400      1.00000
    220      -8.0169      1.00000
    221      -7.9485      1.00000
    222      -7.8164      1.00000
    223      -7.7613      1.00000
    224      -7.6992      1.00000
    225      -7.6871      1.00000
    226      -7.6434      1.00000
    227      -7.5939      1.00000
    228      -7.5323      1.00000
    229      -7.4802      1.00000
    230      -7.4400      1.00000
    231      -7.4053      1.00000
    232      -7.3865      1.00000
    233      -7.3368      1.00000
    234      -7.2846      1.00000
    235      -7.0909      1.00000
    236      -7.0227      1.00000
    237      -6.9620      1.00000
    238      -6.9150      1.00000
    239      -6.8583      1.00000
    240      -6.7694      1.00000
    241      -6.7155      1.00000
    242      -6.6644      1.00000
    243      -6.6064      1.00000
    244      -6.5823      1.00000
    245      -6.5215      1.00000
    246      -6.5114      1.00000
    247      -6.4487      1.00000
    248      -6.4212      1.00000
    249      -6.3796      1.00000
    250      -6.3230      1.00000
    251      -6.2892      1.00000
    252      -6.2741      1.00000
    253      -6.2354      1.00000
    254      -6.2175      1.00000
    255      -6.2030      1.00000
    256      -6.1628      1.00000
    257      -6.1322      1.00000
    258      -6.1111      1.00000
    259      -6.0656      1.00000
    260      -6.0273      1.00000
    261      -6.0131      1.00000
    262      -5.9921      1.00000
    263      -5.9554      1.00000
    264      -5.9262      1.00000
    265      -5.9104      1.00000
    266      -5.8736      1.00000
    267      -5.8628      1.00000
    268      -5.8208      1.00000
    269      -5.8134      1.00000
    270      -5.8047      1.00000
    271      -5.7778      1.00000
    272      -5.7349      1.00000
    273      -5.6932      1.00000
    274      -5.6423      1.00000
    275      -5.6254      1.00000
    276      -5.6020      1.00000
    277      -5.6010      1.00000
    278      -5.5914      1.00000
    279      -5.5719      1.00000
    280      -5.5329      1.00000
    281      -5.5144      1.00000
    282      -5.4842      1.00000
    283      -5.4475      1.00000
    284      -5.4298      1.00000
    285      -5.4122      1.00000
    286      -5.3787      1.00000
    287      -5.3511      1.00000
    288      -5.3339      1.00000
    289      -5.3125      1.00000
    290      -5.2940      1.00000
    291      -5.2473      1.00000
    292      -5.2303      1.00000
    293      -5.2161      1.00000
    294      -5.1741      1.00000
    295      -5.1288      1.00000
    296      -5.0981      1.00000
    297      -5.0627      1.00000
    298      -5.0398      1.00000
    299      -5.0181      1.00000
    300      -4.9804      1.00000
    301      -4.9176      1.00000
    302      -4.8946      1.00000
    303      -4.8395      1.00000
    304      -4.8041      1.00000
    305      -4.7581      1.00000
    306      -4.7291      1.00000
    307      -4.6932      1.00000
    308      -4.6634      1.00000
    309      -4.6219      1.00000
    310      -4.5842      1.00000
    311      -4.5575      1.00000
    312      -4.5209      1.00000
    313      -4.4655      1.00000
    314      -4.4645      1.00000
    315      -4.3827      1.00000
    316      -4.3649      1.00000
    317      -4.3233      1.00000
    318      -4.3074      1.00000
    319      -4.2615      1.00000
    320      -4.2521      1.00000
    321      -4.2319      1.00000
    322      -4.2220      1.00000
    323      -4.1237      1.00000
    324      -4.0653      1.00000
    325      -4.0608      1.00000
    326      -4.0351      1.00000
    327      -4.0174      1.00000
    328      -3.9516      1.00000
    329      -3.9215      1.00000
    330      -3.9071      1.00000
    331      -3.8973      1.00000
    332      -3.8745      1.00000
    333      -3.8446      1.00000
    334      -3.8059      1.00000
    335      -3.7543      1.00000
    336      -3.7448      1.00000
    337      -3.7213      1.00000
    338      -3.7145      1.00000
    339      -3.7043      1.00000
    340      -3.6613      1.00000
    341      -3.6478      1.00000
    342      -3.5890      1.00000
    343      -3.5485      1.00000
    344      -3.5338      1.00000
    345      -3.4547      1.00000
    346      -3.3695      1.00000
    347      -3.3281      1.00000
    348      -3.3028      1.00000
    349      -3.2727      1.00000
    350      -3.2374      1.00000
    351      -3.2176      1.00000
    352      -3.1717      1.00000
    353      -3.1625      1.00000
    354      -3.0806      1.00000
    355      -3.0564      1.00000
    356      -3.0044      1.00000
    357      -2.9420      1.00000
    358      -2.9275      1.00000
    359      -2.8914      1.00000
    360      -2.8495      1.00000
    361      -2.8254      1.00000
    362      -2.7933      1.00000
    363      -2.7600      1.00000
    364      -2.6959      1.00000
    365      -2.6297      1.00000
    366      -2.5367      1.00000
    367      -2.5062      1.00000
    368      -2.4276      1.00000
    369      -2.3645      1.00000
    370      -2.2939      1.00000
    371      -2.1902      1.00000
    372      -1.9186      1.00000
    373      -1.8231      1.00000
    374      -1.8216      1.00000
    375      -1.7143      1.00000
    376      -1.6622      1.00000
    377      -1.5293      1.00000
    378      -1.4906      1.00000
    379      -1.3621      1.00000
    380      -1.1111      1.00000
    381       0.0615      1.00000
    382       0.0686      1.00000
    383       0.0837      1.00000
    384       0.0973      1.00000
    385       0.3503      1.00000
    386       2.3702      0.00000
    387       3.2391      0.00000
    388       4.1390      0.00000
    389       4.2180      0.00000
    390       4.4421      0.00000
    391       4.5308      0.00000
    392       4.6475      0.00000
    393       4.8274      0.00000
    394       4.8535      0.00000
    395       5.0199      0.00000
    396       5.1739      0.00000
    397       5.2240      0.00000
    398       5.2764      0.00000
    399       5.3312      0.00000
    400       5.4387      0.00000
    401       5.4905      0.00000
    402       5.5022      0.00000
    403       5.6208      0.00000
    404       5.6536      0.00000
    405       5.7158      0.00000
    406       5.7859      0.00000
    407       5.7957      0.00000
    408       5.8174      0.00000
    409       5.9787      0.00000
    410       5.9925      0.00000
    411       6.0186      0.00000
    412       6.0466      0.00000
    413       6.0852      0.00000
    414       6.1486      0.00000
    415       6.1625      0.00000
    416       6.2215      0.00000
    417       6.2798      0.00000
    418       6.3135      0.00000
    419       6.3893      0.00000
    420       6.4249      0.00000
    421       6.4427      0.00000
    422       6.5363      0.00000
    423       6.5452      0.00000
    424       6.5918      0.00000
    425       6.6548      0.00000
    426       6.7228      0.00000
    427       6.7722      0.00000
    428       6.7954      0.00000
    429       6.8194      0.00000
    430       6.8946      0.00000
    431       6.9291      0.00000
    432       6.9447      0.00000
    433       6.9981      0.00000
    434       7.0456      0.00000
    435       7.0530      0.00000
    436       7.0802      0.00000
    437       7.1197      0.00000
    438       7.1759      0.00000
    439       7.1979      0.00000
    440       7.2323      0.00000
    441       7.2574      0.00000
    442       7.2931      0.00000
    443       7.3278      0.00000
    444       7.3644      0.00000
    445       7.4166      0.00000
    446       7.4537      0.00000
    447       7.4613      0.00000
    448       7.4824      0.00000
    449       7.5102      0.00000
    450       7.5431      0.00000
    451       7.5892      0.00000
    452       7.5927      0.00000
    453       7.6375      0.00000
    454       7.6509      0.00000
    455       7.6889      0.00000
    456       7.7146      0.00000
    457       7.7510      0.00000
    458       7.7745      0.00000
    459       7.7967      0.00000
    460       7.8050      0.00000
    461       7.8326      0.00000
    462       7.8553      0.00000
    463       7.8973      0.00000
    464       7.9360      0.00000
    465       7.9723      0.00000
    466       8.0004      0.00000
    467       8.0114      0.00000
    468       8.0362      0.00000
    469       8.0933      0.00000
    470       8.1157      0.00000
    471       8.1290      0.00000
    472       8.1428      0.00000
    473       8.1777      0.00000
    474       8.2123      0.00000
    475       8.2216      0.00000
    476       8.2623      0.00000
    477       8.2830      0.00000
    478       8.3383      0.00000
    479       8.3672      0.00000
    480       8.3768      0.00000
    481       8.4152      0.00000
    482       8.4393      0.00000
    483       8.4941      0.00000
    484       8.5282      0.00000
    485       8.5584      0.00000
    486       8.5790      0.00000
    487       8.6020      0.00000
    488       8.6144      0.00000
    489       8.6364      0.00000
    490       8.6851      0.00000
    491       8.7163      0.00000
    492       8.7548      0.00000
    493       8.7985      0.00000
    494       8.8561      0.00000
    495       8.8851      0.00000
    496       8.9087      0.00000
    497       8.9481      0.00000
    498       8.9894      0.00000
    499       8.9984      0.00000
    500       9.0545      0.00000
    501       9.0874      0.00000
    502       9.1171      0.00000
    503       9.1344      0.00000
    504       9.2002      0.00000
    505       9.2584      0.00000
    506       9.2683      0.00000
    507       9.3048      0.00000
    508       9.3255      0.00000
    509       9.3613      0.00000
    510       9.4437      0.00000
    511       9.4542      0.00000
    512       9.4882      0.00000
    513       9.5080      0.00000
    514       9.5274      0.00000
    515       9.5855      0.00000
    516       9.6118      0.00000
    517       9.6653      0.00000
    518       9.6894      0.00000
    519       9.7268      0.00000
    520       9.7742      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
-79.965  15.974 -16.257  -0.004   0.007  -0.010  -0.002   0.007
 15.974   3.731  -6.565  -0.001  -0.010   0.002  -0.002  -0.011
-16.257  -6.565  15.479   0.001   0.013  -0.003  -0.003   0.004
 -0.004  -0.001   0.001 -72.968   0.003  -0.013 -63.624   0.004
  0.007  -0.010   0.013   0.003 -72.937  -0.004   0.004 -63.594
 -0.010   0.002  -0.003  -0.013  -0.004 -72.981  -0.011  -0.003
 -0.002  -0.002  -0.003 -63.624   0.004  -0.011 -55.529   0.004
  0.007  -0.011   0.004   0.004 -63.594  -0.003   0.004 -55.502
 -0.008   0.001  -0.004  -0.011  -0.003 -63.634  -0.009  -0.002
  0.011   0.006  -0.029   8.754  -0.008  -0.009   5.164  -0.010
  0.046   0.020  -0.063  -0.008   8.749  -0.006  -0.010   5.141
 -0.002   0.002  -0.013  -0.009  -0.006   8.748  -0.008  -0.004
 -0.014   0.004  -0.007  -0.006  -0.002   0.001  -0.006  -0.002
  0.005   0.004  -0.000   0.017   0.002  -0.002   0.014   0.001
  0.029   0.004   0.046  -0.001   0.019   0.004  -0.001   0.011
 -0.004   0.002  -0.012  -0.002  -0.005   0.015  -0.002  -0.004
 -0.007   0.001  -0.002  -0.002  -0.001  -0.005  -0.002  -0.001
  0.014  -0.003   0.002   0.004   0.000  -0.003   0.003   0.000
  0.007  -0.001  -0.021  -0.014  -0.007   0.000  -0.016  -0.007
  0.013   0.011  -0.105  -0.001  -0.045   0.000   0.000  -0.038
  0.002  -0.004   0.012   0.000   0.008  -0.014   0.000   0.005
  0.006  -0.001   0.002   0.002   0.000   0.003   0.004   0.000
 -0.013   0.001  -0.002  -0.001   0.001   0.008  -0.000   0.002
 -0.016  -0.010   0.007   0.019   0.012   0.001   0.018   0.013
 -0.038  -0.045   0.022   0.000   0.067  -0.004   0.000   0.067
 -0.002   0.005  -0.000   0.001  -0.008   0.020   0.002  -0.007
 -0.005   0.001  -0.002  -0.004   0.001  -0.000  -0.004   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.000   0.002   0.000   0.001   0.003   0.001   0.001
 -0.002  -0.000   0.008   0.010   0.004   0.001   0.006   0.003
 -0.011  -0.001   0.033  -0.002   0.003   0.002  -0.002  -0.000
  0.002   0.000  -0.007   0.001   0.004   0.010   0.001   0.003
 -0.000  -0.000   0.001  -0.003  -0.001  -0.001  -0.002  -0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000  -0.000
  0.002   0.001  -0.001   0.002   0.000   0.005   0.002   0.000
  0.003   0.002   0.000   0.002  -0.003  -0.006   0.002  -0.003
  0.002   0.003   0.003  -0.029  -0.002  -0.006  -0.030  -0.004
  0.010   0.014   0.004   0.007   0.026  -0.011   0.007   0.015
 -0.003  -0.003   0.001  -0.006  -0.017  -0.030  -0.005  -0.014
  0.001   0.001  -0.001   0.006   0.003   0.004   0.006   0.002
 -0.000   0.000  -0.000  -0.006   0.001   0.003  -0.005   0.001
 pseudopotential strength for first ion, spin component:           2
-79.932  15.942 -16.260  -0.003  -0.017  -0.005  -0.003  -0.017
 15.942   3.753  -6.498  -0.002   0.003  -0.001  -0.002   0.004
-16.260  -6.498  15.869  -0.006  -0.046   0.002  -0.004  -0.027
 -0.003  -0.002  -0.006 -72.885   0.002  -0.000 -63.563   0.003
 -0.017   0.003  -0.046   0.002 -72.893   0.001   0.003 -63.548
 -0.005  -0.001   0.002  -0.000   0.001 -72.885  -0.001  -0.001
 -0.003  -0.002  -0.004 -63.563   0.003  -0.001 -55.481   0.004
 -0.017   0.004  -0.027   0.003 -63.548  -0.001   0.004 -55.453
 -0.004  -0.002   0.000  -0.001  -0.001 -63.562  -0.001  -0.003
  0.004   0.004  -0.000   8.825  -0.016   0.005   5.242  -0.018
 -0.025  -0.002   0.056  -0.016   8.620   0.020  -0.018   5.013
  0.006   0.005  -0.012   0.005   0.020   8.829   0.006   0.022
  0.000  -0.003   0.005  -0.004  -0.001   0.003  -0.004  -0.001
  0.003   0.008  -0.008   0.017  -0.001  -0.001   0.018  -0.001
  0.004   0.063  -0.071  -0.005  -0.009   0.005  -0.005  -0.006
 -0.000  -0.011   0.013  -0.001   0.001   0.016  -0.001   0.000
  0.000  -0.001   0.001  -0.005  -0.001  -0.004  -0.005  -0.001
 -0.003   0.001   0.002   0.000  -0.001  -0.004  -0.001  -0.000
  0.011  -0.004  -0.024  -0.005  -0.001  -0.001  -0.002  -0.002
  0.095  -0.031  -0.147   0.004   0.010  -0.001   0.003   0.008
 -0.016   0.005   0.022  -0.001  -0.002  -0.005  -0.000  -0.002
 -0.001   0.000   0.000   0.004  -0.000   0.000   0.004  -0.000
  0.007   0.003  -0.000   0.005   0.003   0.001   0.006   0.003
 -0.025  -0.013   0.007  -0.034  -0.003   0.003  -0.035  -0.002
 -0.184  -0.084   0.041  -0.001  -0.055  -0.002  -0.001  -0.052
  0.030   0.013  -0.006   0.003   0.007  -0.032   0.003   0.007
  0.002   0.001  -0.000   0.001   0.001   0.005   0.001   0.001
 -0.001  -0.000   0.002  -0.000   0.000  -0.001  -0.000   0.000
 -0.002  -0.000   0.005  -0.004  -0.004   0.004  -0.003  -0.003
 -0.001  -0.001   0.000   0.026   0.011  -0.001   0.019   0.007
 -0.005  -0.003  -0.002  -0.000   0.068  -0.001  -0.000   0.049
  0.001   0.001   0.000  -0.001  -0.015   0.026  -0.001  -0.011
 -0.001  -0.000   0.002  -0.004  -0.001  -0.004  -0.003  -0.000
  0.000  -0.000  -0.000   0.002   0.000  -0.001   0.001   0.000
  0.002   0.001   0.001   0.001  -0.000   0.002   0.001  -0.000
  0.003   0.003   0.001   0.003   0.010  -0.005   0.005   0.010
  0.002  -0.000   0.002  -0.021  -0.022   0.005  -0.034  -0.024
  0.010  -0.003   0.009  -0.003  -0.133   0.011  -0.002  -0.144
 -0.002   0.000  -0.002   0.005   0.033  -0.021   0.004   0.034
  0.001   0.001  -0.000   0.005   0.001   0.001   0.006   0.001
 -0.000  -0.000   0.000  -0.002  -0.001   0.001  -0.003  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000
  0.005   1.101  -0.001  -0.088  -0.131  -0.046   0.095   0.140   0.050  -0.003  -0.006  -0.001   0.009  -0.058  -0.319   0.042
  0.005  -0.001   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.088   0.000   2.040   0.121   0.008  -0.060  -0.129  -0.009   0.003   0.003   0.000  -0.024   0.022  -0.005  -0.022
 -0.001  -0.131   0.003   0.121   2.894  -0.048  -0.129  -0.971   0.051   0.003   0.026  -0.001  -0.008  -0.044  -0.136   0.002
  0.000  -0.046  -0.000   0.008  -0.048   2.034  -0.009   0.051  -0.053   0.000  -0.001   0.003  -0.035  -0.023   0.030   0.006
 -0.000   0.095  -0.000  -0.060  -0.129  -0.009   0.087   0.138   0.010  -0.002  -0.004  -0.000   0.026  -0.025   0.006   0.024
  0.001   0.140  -0.003  -0.129  -0.971   0.051   0.138   1.058  -0.054  -0.004  -0.027   0.001   0.009   0.048   0.149  -0.002
 -0.000   0.050   0.000  -0.009   0.051  -0.053   0.010  -0.054   0.079  -0.000   0.001  -0.002   0.038   0.025  -0.033  -0.007
  0.000  -0.003   0.000   0.003   0.003   0.000  -0.002  -0.004  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.001
  0.001  -0.006   0.000   0.003   0.026  -0.001  -0.004  -0.027   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.004   0.000
  0.000  -0.001  -0.000   0.000  -0.001   0.003  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.001  -0.001   0.001   0.001
  0.000   0.009   0.000  -0.024  -0.008  -0.035   0.026   0.009   0.038  -0.001  -0.000  -0.001   2.000  -0.002   0.005  -0.002
 -0.000  -0.058   0.000   0.022  -0.044  -0.023  -0.025   0.048   0.025   0.002  -0.001  -0.001  -0.002   1.997  -0.016   0.001
 -0.001  -0.319   0.000  -0.005  -0.136   0.030   0.006   0.149  -0.033  -0.000  -0.004   0.001   0.005  -0.016   1.895   0.016
  0.000   0.042   0.000  -0.022   0.002   0.006   0.024  -0.002  -0.007  -0.001   0.000   0.001  -0.002   0.001   0.016   1.999
 -0.000   0.004  -0.000   0.010  -0.001  -0.024  -0.010   0.001   0.026  -0.000  -0.000  -0.001  -0.003   0.002   0.003  -0.000
 -0.000   0.002  -0.000  -0.002  -0.002   0.000   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.009   0.001  -0.001  -0.000
 -0.000   0.007   0.000   0.006   0.009   0.001  -0.007  -0.010  -0.000   0.000   0.000   0.000   0.001  -0.011   0.001  -0.001
 -0.001   0.027   0.000   0.008   0.074  -0.004  -0.008  -0.081   0.005   0.000   0.002  -0.000  -0.001   0.001  -0.007  -0.000
  0.000  -0.002  -0.000   0.000  -0.012   0.007   0.000   0.013  -0.009   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.012
 -0.000   0.000  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   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   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000   0.001   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   0.004   0.000   0.001   0.011  -0.001  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.002   0.000   0.002  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.001   0.001
  0.000   0.002   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.007   0.001  -0.000   0.002
  0.000  -0.001  -0.000  -0.010  -0.011  -0.000   0.005   0.009   0.000  -0.000  -0.000  -0.000  -0.001  -0.005   0.000   0.001
  0.002  -0.006  -0.000  -0.003  -0.046   0.002   0.004   0.038  -0.002  -0.000  -0.001   0.000  -0.001  -0.001  -0.006  -0.001
 -0.000   0.001   0.000   0.000   0.008  -0.010   0.000  -0.007   0.005  -0.000   0.000  -0.000   0.000   0.001   0.002  -0.004
  0.000   0.000   0.000   0.001   0.001   0.001  -0.000  -0.001  -0.001   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   0.000   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   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
  0.000  -0.001  -0.000   0.000  -0.005  -0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.000   0.000   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  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000
  0.000   0.637  -0.001  -0.105  -0.483   0.002   0.114   0.527  -0.003  -0.003  -0.015   0.000  -0.019   0.019   0.255  -0.056
 -0.000  -0.001   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   0.000
  0.000  -0.105   0.000   0.023   0.072   0.004  -0.022  -0.079  -0.004   0.001   0.002   0.000   0.004  -0.071  -0.016   0.003
 -0.001  -0.483   0.001   0.072   0.331   0.002  -0.079  -0.370  -0.001   0.002   0.010   0.000   0.007  -0.021  -0.191   0.026
  0.000   0.002  -0.000   0.004   0.002   0.010  -0.004  -0.001  -0.008   0.000   0.000   0.001  -0.017  -0.003  -0.004  -0.070
 -0.000   0.114  -0.000  -0.022  -0.079  -0.004   0.021   0.086   0.003  -0.001  -0.002  -0.000  -0.005   0.077   0.018  -0.003
  0.001   0.527  -0.001  -0.079  -0.370  -0.001   0.086   0.413  -0.001  -0.002  -0.012   0.000  -0.008   0.022   0.209  -0.029
 -0.000  -0.003   0.000  -0.004  -0.001  -0.008   0.003  -0.001   0.005  -0.000   0.000  -0.000   0.018   0.004   0.005   0.076
 -0.000  -0.003   0.000   0.001   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.003  -0.000   0.000
 -0.001  -0.015   0.000   0.002   0.010   0.000  -0.002  -0.012   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.007   0.001
  0.000   0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.003
 -0.000  -0.019   0.000   0.004   0.007  -0.017  -0.005  -0.008   0.018   0.000   0.000  -0.001  -0.004  -0.001  -0.007  -0.000
  0.000   0.019  -0.000  -0.071  -0.021  -0.003   0.077   0.022   0.004  -0.003  -0.001  -0.000  -0.001  -0.006   0.008  -0.004
  0.001   0.255  -0.002  -0.016  -0.191  -0.004   0.018   0.209   0.005  -0.000  -0.007  -0.000  -0.007   0.008   0.083  -0.019
 -0.000  -0.056   0.000   0.003   0.026  -0.070  -0.003  -0.029   0.076   0.000   0.001  -0.003  -0.000  -0.004  -0.019  -0.003
 -0.000  -0.004   0.000   0.013   0.002   0.001  -0.014  -0.003  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.002   0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.001
  0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.010  -0.001   0.000
  0.001  -0.017   0.000   0.002   0.012   0.000  -0.002  -0.012  -0.000   0.000   0.000   0.000   0.001  -0.001  -0.001   0.003
 -0.000   0.005  -0.000  -0.001  -0.003   0.001   0.001   0.004  -0.001  -0.000  -0.000   0.000   0.001   0.000   0.003   0.010
 -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   0.001   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
 -0.001  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -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   0.000  -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   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.000   0.001
  0.000   0.003  -0.000   0.004  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.008   0.002  -0.000
  0.001   0.007  -0.000  -0.001  -0.001   0.001   0.001   0.007  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.013  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.005  -0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001   0.008
 -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -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   0.000
  0.000   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   0.000  -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  -0.000  -0.000   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
 -0.000  -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  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2475: real time      0.2481
    STRESS:  cpu time      2.5101: real time      2.5168
    FORCOR:  cpu time      0.4005: real time      0.4019
    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  1006.62067  1006.62067  1006.62067
  Ewald     797.73969 -2355.83369 -4144.68206   637.59590   959.54707  -345.98563
  Hartree 23771.01297 20926.16148 19276.29554   477.01085   969.66184  -366.38170
  E(xc)   -4579.20417 -4579.14794 -4578.20760    -0.53142     0.40868    -0.26242
  Local  -39972.40714-33972.54557-30517.66018 -1111.10139 -1935.19825   711.59537
  n-local   445.89560   430.75875   417.88100     9.26533    -5.79157     1.64424
  augment  3755.91630  3755.71326  3753.68147    -1.14107     0.84939    -0.37198
  Kinetic 14774.63485 14788.47113 14786.27714   -11.14544    10.44321    -0.16758
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.20878     0.19810     0.20599    -0.04724    -0.07964     0.07030
  in kB       0.14710     0.13957     0.14513    -0.03328    -0.05611     0.04953
  external pressure =        0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2273.98
      direct lattice vectors                 reciprocal lattice vectors
    13.707930760  0.197338501  0.050426576     0.072356172  0.041246314  0.000141166
    -6.682231668 11.722716527 -0.128490452    -0.001221250  0.084617558  0.000843038
     0.051908433 -0.139102731 14.037237982    -0.000271107  0.000626379  0.071246295

  length of vectors
    13.709443864 13.494102884 14.038023159     0.083286817  0.084630569  0.071249565


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.766E+03 0.463E+03 -.108E+04   -.765E+03 -.460E+03 0.109E+04   -.780E+00 -.283E+01 -.775E+01
   -.499E+02 0.233E+03 0.160E+03   0.431E+02 -.232E+03 -.158E+03   0.687E+01 -.111E+01 -.218E+01
   0.222E+02 -.276E+03 -.922E+02   -.237E+02 0.287E+03 0.942E+02   0.148E+01 -.114E+02 -.198E+01
   -.186E+03 -.185E+03 0.126E+03   0.186E+03 0.189E+03 -.126E+03   -.702E+00 -.404E+01 -.777E+00
   0.118E+03 0.854E+02 -.314E+03   -.113E+03 -.865E+02 0.311E+03   -.476E+01 0.105E+01 0.246E+01
   -.607E+02 -.309E+03 -.220E+03   0.586E+02 0.309E+03 0.221E+03   0.220E+01 0.167E+00 -.151E+01
   -.270E+03 -.120E+03 0.212E+03   0.271E+03 0.122E+03 -.213E+03   -.178E+01 -.139E+01 0.137E+01
   -.294E+02 0.351E+03 0.293E+03   0.193E+02 -.343E+03 -.284E+03   0.101E+02 -.786E+01 -.857E+01
   0.187E+02 0.343E+03 0.254E+03   -.174E+02 -.342E+03 -.253E+03   -.123E+01 -.156E+01 -.136E+01
   -.164E+03 -.177E+03 0.228E+03   0.163E+03 0.170E+03 -.231E+03   0.848E+00 0.720E+01 0.276E+01
   0.664E+02 0.298E+03 0.193E+03   -.540E+02 -.299E+03 -.194E+03   -.125E+02 0.155E+01 0.147E+01
   -.200E+03 0.271E+02 -.175E+03   0.208E+03 -.347E+02 0.173E+03   -.788E+01 0.763E+01 0.233E+01
   0.440E+02 -.402E+03 0.116E+03   -.504E+02 0.401E+03 -.117E+03   0.638E+01 0.787E+00 0.458E+00
   0.244E+03 -.880E+02 0.324E+03   -.245E+03 0.897E+02 -.316E+03   0.892E+00 -.172E+01 -.826E+01
   -.213E+03 -.143E+03 0.185E+03   0.212E+03 0.143E+03 -.192E+03   0.863E+00 -.357E+00 0.670E+01
   -.150E+03 0.272E+03 0.323E+03   0.155E+03 -.276E+03 -.324E+03   -.492E+01 0.445E+01 0.118E+01
   -.238E+03 0.884E+02 -.163E+03   0.237E+03 -.901E+02 0.170E+03   0.701E+00 0.167E+01 -.660E+01
   -.274E+03 0.111E+03 -.283E+03   0.273E+03 -.115E+03 0.275E+03   0.463E+00 0.388E+01 0.749E+01
   0.248E+03 -.661E+02 0.205E+03   -.247E+03 0.705E+02 -.193E+03   -.666E+00 -.436E+01 -.117E+02
   0.334E+03 -.144E+03 0.136E+03   -.323E+03 0.142E+03 -.144E+03   -.108E+02 0.244E+01 0.861E+01
   -.365E+02 -.304E+03 -.204E+03   0.259E+02 0.305E+03 0.206E+03   0.106E+02 -.129E+01 -.189E+01
   0.155E+03 0.185E+03 -.159E+03   -.157E+03 -.177E+03 0.163E+03   0.257E+01 -.791E+01 -.481E+01
   0.668E+02 -.275E+03 -.366E+03   -.658E+02 0.272E+03 0.354E+03   -.981E+00 0.272E+01 0.124E+02
   0.118E+03 0.612E+02 -.844E+02   -.119E+03 -.596E+02 0.902E+02   0.190E+01 -.167E+01 -.598E+01
   0.358E+02 0.631E+02 -.146E+03   -.330E+02 -.676E+02 0.144E+03   -.298E+01 0.466E+01 0.278E+01
   -.506E+02 -.130E+03 -.111E+03   0.553E+02 0.131E+03 0.107E+03   -.481E+01 -.710E+00 0.371E+01
   0.839E+02 -.113E+03 0.899E+02   -.877E+02 0.115E+03 -.859E+02   0.401E+01 -.290E+01 -.421E+01
   0.313E+02 -.152E+03 0.143E+03   -.318E+02 0.153E+03 -.149E+03   0.596E+00 -.241E+00 0.609E+01
   -.736E+02 0.692E+02 -.953E+02   0.740E+02 -.682E+02 0.102E+03   -.460E+00 -.101E+01 -.672E+01
   -.657E+02 0.123E+03 -.136E+03   0.617E+02 -.122E+03 0.130E+03   0.420E+01 -.135E+01 0.562E+01
   -.110E+03 0.148E+03 -.252E-01   0.110E+03 -.150E+03 -.219E+01   -.405E+00 0.245E+01 0.232E+01
   0.347E+02 0.941E+02 0.390E+02   -.342E+02 -.948E+02 -.343E+02   -.490E+00 0.668E+00 -.499E+01
   -.104E+03 -.568E+02 0.736E+02   0.101E+03 0.612E+02 -.716E+02   0.310E+01 -.463E+01 -.206E+01
   -.120E+03 -.588E+02 0.117E+03   0.121E+03 0.560E+02 -.117E+03   -.774E+00 0.293E+01 -.242E-01
   0.157E+03 0.175E+02 -.789E+02   -.151E+03 -.228E+02 0.774E+02   -.595E+01 0.559E+01 0.159E+01
   0.609E+02 -.716E+02 0.114E+03   -.590E+02 0.712E+02 -.120E+03   -.192E+01 0.367E+00 0.638E+01
   0.100E+03 0.109E+03 -.363E+02   -.984E+02 -.104E+03 0.381E+02   -.161E+01 -.479E+01 -.188E+01
   -.980E+02 0.233E+03 -.959E+02   0.137E+03 -.232E+03 0.977E+02   -.390E+02 -.169E+01 -.182E+01
   -.233E+03 0.217E+03 -.980E+02   0.252E+03 -.234E+03 0.944E+02   -.186E+02 0.164E+02 0.355E+01
   0.719E+02 -.118E+03 -.276E+03   -.529E+02 0.129E+03 0.298E+03   -.190E+02 -.118E+02 -.222E+02
   -.659E+02 -.246E+03 0.324E+03   0.813E+02 0.252E+03 -.350E+03   -.154E+02 -.576E+01 0.256E+02
   0.199E+03 0.160E+02 0.259E+03   -.206E+03 0.146E+01 -.282E+03   0.749E+01 -.175E+02 0.228E+02
   0.112E+02 -.123E+03 -.346E+03   0.116E+02 0.134E+03 0.368E+03   -.229E+02 -.118E+02 -.228E+02
   -.721E+02 -.104E+03 0.282E+03   0.941E+02 0.846E+02 -.297E+03   -.221E+02 0.191E+02 0.147E+02
   0.101E+03 -.131E+03 -.149E+03   -.713E+02 0.150E+03 0.152E+03   -.295E+02 -.181E+02 -.390E+01
   0.253E+03 -.215E+03 0.195E+03   -.274E+03 0.232E+03 -.196E+03   0.202E+02 -.170E+02 0.113E+01
   0.179E+03 -.187E+03 0.125E+03   -.193E+03 0.208E+03 -.123E+03   0.142E+02 -.213E+02 -.181E+01
   -.207E+03 -.774E+02 -.356E+03   0.211E+03 0.637E+02 0.381E+03   -.352E+01 0.137E+02 -.257E+02
   -.147E+03 -.153E+03 0.362E+03   0.167E+03 0.137E+03 -.383E+03   -.195E+02 0.164E+02 0.206E+02
   0.644E+02 0.101E+03 -.298E+03   -.835E+02 -.830E+02 0.319E+03   0.192E+02 -.180E+02 -.215E+02
   -.590E+02 0.117E+03 0.248E+03   0.339E+02 -.129E+03 -.266E+03   0.251E+02 0.117E+02 0.182E+02
   0.119E+03 0.142E+03 -.414E+03   -.139E+03 -.131E+03 0.443E+03   0.198E+02 -.113E+02 -.293E+02
   -.785E+02 0.349E+02 0.180E+03   0.575E+02 -.386E+02 -.184E+03   0.211E+02 0.370E+01 0.464E+01
   0.791E+02 0.148E+03 0.269E+02   -.944E+02 -.135E+03 -.132E+02   0.154E+02 -.126E+02 -.138E+02
   0.104E+03 0.149E+03 0.440E+03   -.109E+03 -.156E+03 -.465E+03   0.412E+01 0.768E+01 0.247E+02
   -.107E+03 -.844E+02 -.214E+03   0.104E+03 0.829E+02 0.235E+03   0.303E+01 0.159E+01 -.219E+02
   -.832E+02 -.162E+03 -.139E+03   0.800E+02 0.165E+03 0.151E+03   0.321E+01 -.239E+01 -.121E+02
   0.342E+03 0.903E+02 0.171E+03   -.365E+03 -.119E+03 -.175E+03   0.231E+02 0.291E+02 0.441E+01
   -.473E+02 0.466E+03 -.929E+01   0.641E+02 -.494E+03 0.162E+02   -.170E+02 0.280E+02 -.692E+01
   -.341E+03 -.271E+03 0.166E+02   0.351E+03 0.298E+03 -.970E+01   -.100E+02 -.270E+02 -.690E+01
   0.285E+03 0.553E+02 0.330E+02   -.312E+03 -.787E+02 -.308E+02   0.266E+02 0.234E+02 -.231E+01
   -.161E+03 0.316E+03 0.812E+02   0.196E+03 -.330E+03 -.786E+02   -.349E+02 0.143E+02 -.261E+01
   0.389E+03 -.136E+03 -.986E+02   -.414E+03 0.126E+03 0.124E+03   0.247E+02 0.103E+02 -.258E+02
   -.184E+03 0.456E+03 0.119E+02   0.208E+03 -.475E+03 0.521E+01   -.239E+02 0.189E+02 -.172E+02
   0.913E+02 -.379E+03 0.291E+02   -.115E+03 0.393E+03 -.507E+02   0.239E+02 -.138E+02 0.216E+02
   -.392E+03 0.708E+02 0.257E+02   0.419E+03 -.593E+02 -.394E+02   -.273E+02 -.115E+02 0.137E+02
   0.186E+03 -.468E+03 0.162E+02   -.221E+03 0.481E+03 -.169E+02   0.356E+02 -.132E+02 0.735E+00
   0.675E+02 -.358E+03 0.731E+02   -.932E+02 0.376E+03 -.905E+02   0.257E+02 -.177E+02 0.174E+02
   -.348E+03 -.272E+03 -.242E+03   0.363E+03 0.290E+03 0.259E+03   -.154E+02 -.184E+02 -.169E+02
   -.369E+03 0.300E+02 -.752E+02   0.397E+03 -.105E+02 0.664E+02   -.283E+02 -.195E+02 0.884E+01
   0.303E+03 0.199E+03 -.117E+03   -.310E+03 -.229E+03 0.106E+03   0.715E+01 0.295E+02 0.110E+02
   0.962E+02 0.203E+03 0.157E+03   -.970E+02 -.207E+03 -.167E+03   0.823E+00 0.469E+01 0.106E+02
   0.521E+02 0.214E+03 0.150E+03   -.736E+02 -.207E+03 -.145E+03   0.215E+02 -.726E+01 -.498E+01
   -.393E+02 -.288E+03 -.165E+03   0.484E+02 0.296E+03 0.173E+03   -.910E+01 -.820E+01 -.879E+01
   -.839E+02 -.336E+03 -.370E+03   0.859E+02 0.351E+03 0.389E+03   -.203E+01 -.154E+02 -.189E+02
   0.197E+03 0.173E+03 -.306E+03   -.225E+03 -.156E+03 0.328E+03   0.282E+02 -.167E+02 -.220E+02
   -.115E+03 0.144E+03 0.303E+03   0.103E+03 -.152E+03 -.332E+03   0.125E+02 0.829E+01 0.287E+02
   -.509E+02 -.230E+03 0.370E+03   0.577E+02 0.230E+03 -.400E+03   -.684E+01 0.879E+00 0.309E+02
   -.174E+02 0.205E+03 -.466E+03   0.979E+01 -.205E+03 0.497E+03   0.764E+01 0.402E-01 -.309E+02
   0.758E+02 0.410E+03 0.295E+03   -.771E+02 -.430E+03 -.306E+03   0.135E+01 0.196E+02 0.112E+02
   0.194E+03 0.113E+03 -.260E+03   -.208E+03 -.123E+03 0.291E+03   0.148E+02 0.960E+01 -.312E+02
   -.117E+03 -.125E+03 0.383E+03   0.132E+03 0.104E+03 -.409E+03   -.152E+02 0.214E+02 0.255E+02
   -.341E+03 -.820E+02 0.449E+03   0.360E+03 0.825E+02 -.473E+03   -.184E+02 -.403E+00 0.241E+02
   0.238E+02 -.174E+03 -.401E+03   0.100E+01 0.180E+03 0.429E+03   -.248E+02 -.632E+01 -.281E+02
   0.549E+02 0.317E+03 0.464E+03   -.618E+02 -.332E+03 -.488E+03   0.686E+01 0.147E+02 0.238E+02
   0.145E+03 -.298E+02 0.281E+03   -.135E+03 0.524E+02 -.297E+03   -.101E+02 -.227E+02 0.167E+02
   -.132E+03 -.389E+01 -.321E+03   0.122E+03 -.159E+02 0.341E+03   0.985E+01 0.198E+02 -.206E+02
   0.204E+03 -.960E+02 0.345E+03   -.201E+03 0.122E+03 -.366E+03   -.267E+01 -.258E+02 0.210E+02
   0.703E+02 0.439E+02 0.329E+03   -.513E+02 -.244E+02 -.342E+03   -.191E+02 -.195E+02 0.128E+02
   -.896E+02 0.535E+02 -.248E+03   0.727E+02 -.732E+02 0.266E+03   0.170E+02 0.197E+02 -.184E+02
   -.212E+03 0.934E+02 -.313E+03   0.211E+03 -.120E+03 0.328E+03   0.705E+00 0.269E+02 -.144E+02
   0.345E+03 -.371E+03 0.164E+03   -.366E+03 0.388E+03 -.172E+03   0.207E+02 -.171E+02 0.820E+01
   0.184E+03 -.434E+03 0.484E+02   -.192E+03 0.456E+03 -.513E+02   0.806E+01 -.219E+02 0.292E+01
   0.642E+02 0.191E+03 -.199E+03   -.597E+02 -.194E+03 0.194E+03   -.455E+01 0.279E+01 0.496E+01
   -.215E+03 0.742E+00 -.210E+03   0.221E+03 -.117E+01 0.206E+03   -.596E+01 0.444E+00 0.406E+01
   -.113E+02 0.151E+03 -.988E+02   0.896E+01 -.146E+03 0.729E+02   0.236E+01 -.462E+01 0.260E+02
   0.309E+03 0.239E+03 -.660E+02   -.330E+03 -.253E+03 0.441E+02   0.218E+02 0.150E+02 0.220E+02
   -.304E+03 -.368E+02 0.238E+02   0.318E+03 0.481E+02 -.504E+02   -.142E+02 -.113E+02 0.267E+02
   -.309E+03 -.437E+02 -.550E+02   0.325E+03 0.570E+02 0.266E+02   -.162E+02 -.134E+02 0.286E+02
   0.128E+03 -.253E+03 -.619E+02   -.136E+03 0.262E+03 0.344E+02   0.772E+01 -.885E+01 0.274E+02
   0.326E+03 0.383E+02 0.231E+02   -.343E+03 -.502E+02 0.491E+01   0.171E+02 0.119E+02 -.281E+02
   -.117E+03 0.239E+03 0.197E+00   0.123E+03 -.250E+03 0.274E+02   -.562E+01 0.115E+02 -.276E+02
   0.119E+03 -.150E+03 0.179E+03   -.121E+03 0.155E+03 -.176E+03   0.185E+01 -.546E+01 -.368E+01
   0.306E+03 0.399E+02 0.365E+02   -.336E+03 -.496E+02 -.416E+02   0.303E+02 0.972E+01 0.518E+01
   -.311E+03 0.382E+03 -.631E+02   0.326E+03 -.401E+03 0.704E+02   -.158E+02 0.188E+02 -.726E+01
   -.174E+03 0.472E+03 -.660E+02   0.181E+03 -.496E+03 0.719E+02   -.646E+01 0.237E+02 -.600E+01
   -.188E+03 -.193E+03 0.658E+02   0.200E+03 0.194E+03 -.406E+02   -.121E+02 -.141E+01 -.253E+02
   -.268E+03 -.278E+03 0.164E+03   0.288E+03 0.290E+03 -.144E+03   -.206E+02 -.129E+02 -.201E+02
   0.448E+02 -.181E+02 -.115E+03   -.541E+02 0.738E+01 0.119E+03   0.934E+01 0.108E+02 -.323E+01
 -----------------------------------------------------------------------------------------------
   0.526E+01 0.898E+01 0.699E+01   -.127E-11 -.737E-13 0.104E-11   -.435E+01 -.863E+01 -.745E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.99361      1.50373      4.34229        -0.037534     -0.016841     -0.004907
     -1.38503      5.18219      7.61817         0.025075      0.000519     -0.013416
     12.13347      2.88524      1.45029         0.013334     -0.007368      0.017992
      3.11282      7.80689      7.75636        -0.022783     -0.010899     -0.004110
      3.95554      3.93817      6.14513        -0.031826      0.005771      0.013833
     -1.29431     10.41995     10.77017         0.013492     -0.000662     -0.004384
      8.45714      6.69212      3.08550        -0.000391     -0.024678     -0.018136
      8.35872      1.47403      3.09612         0.013896     -0.012947     -0.005400
      8.58858      9.01226     12.66767        -0.003913      0.007570     -0.013984
     -3.80278     11.45446     12.55295        -0.000968      0.006262     -0.005388
      5.52912      8.81137     12.50478         0.000456      0.000818     -0.014612
      8.50579      9.23635      1.65609         0.004573      0.004416      0.012888
      1.62726      2.83645      1.54241         0.001628      0.002034     -0.002493
     -1.40115      2.60526     12.46507         0.008402     -0.010657     -0.000433
      9.84785      4.15714      3.21690        -0.002479     -0.000800      0.023390
      5.40599      1.36961      2.95932         0.011922     -0.038664     -0.028061
      1.63960      5.07615     10.86983         0.005260      0.007850     -0.006002
      8.56282      1.25521      6.13263         0.013920     -0.011642      0.008209
     -1.38178     10.55065      7.70915         0.011315     -0.010715     -0.000691
      5.47373      6.77355      3.08788        -0.006827     -0.003105     -0.008228
      1.73363     10.56605     10.87310        -0.002801     -0.023328      0.016358
     -2.72594      7.81836     10.68496        -0.002754     -0.003054      0.001270
      8.47897      6.49172      6.27559         0.026150      0.000389      0.002418
     -1.44063      5.05982     10.78242        -0.011833      0.010636      0.009782
      5.49194      1.40143      6.20041        -0.016055     -0.012472     -0.023577
      5.45897      6.56803      6.34507         0.012083     -0.014878      0.058608
     -2.91022      7.76273      7.53659         0.034765      0.036358     -0.033333
      3.88097      4.12900      2.98444         0.005295     -0.041653     -0.013548
      3.14936      7.79438     10.93268        -0.013521     -0.028837     -0.003536
     10.08021      4.01451      6.35689         0.001302     -0.002730      0.008993
      2.96592      0.09184      1.79543         0.005710     -0.000123      0.006641
      1.62841      5.15143      7.62572         0.013825      0.003363     -0.045977
      1.75272     10.43792      7.66304         0.015496     -0.006765      0.024181
      1.84597      2.58086     12.50457        -0.004513      0.002563     -0.005135
      5.27600      9.28505      1.51347        -0.017867      0.010051      0.000935
      4.21379     11.67525     12.24665         0.041699      0.007926      0.016550
     10.75104      0.26960      1.35380         0.052101      0.014302     -0.000905
     11.99144      1.13330      1.39548        -0.004785     -0.008100     -0.000384
     -1.31286      8.79160     10.58790        -0.002426     -0.010673     -0.005993
     -0.02034      5.29311     11.27986         0.014481     -0.001141      0.003343
     -1.87314      6.61773      7.07030        -0.018879      0.012292     -0.013616
      2.12360      6.57848      7.25816         0.003106      0.005017      0.000286
      6.91403      1.62811      6.69960         0.001238      0.005000      0.004158
      5.03897     10.44264     12.00933        -0.005431      0.011471     -0.005527
      6.71388      9.67925      1.63116         0.034834      0.002717      0.008286
     -5.18660     10.44165     12.57599        -0.001272      0.002264     -0.001458
      8.51647      3.04613      3.22312         0.000306      0.024690     -0.004172
      4.84757      5.18192      6.74829         0.001609     -0.009816      0.009115
      4.73221      2.96720      2.51828        -0.014706      0.039446     -0.012211
      2.35184      8.98674     11.38054        -0.007061      0.007673      0.016864
      0.31251     10.21434      7.27479        -0.041898     -0.001079     -0.005816
      9.15538      5.03121      7.03211         0.004787     -0.004823      0.012023
      0.32205      2.52676     12.38890        -0.003345     -0.003577     -0.002408
      2.14423      1.33165      2.31725         0.004444     -0.018584      0.007745
      6.98650      6.54958      2.38939        -0.008672      0.005231      0.003561
     11.20845      3.29318      2.64187         0.018237     -0.004718     -0.003319
     -2.40480     10.89100     11.79845        -0.014203      0.002897      0.012536
     -1.93089      3.68025     11.17037         0.000849     -0.018199     -0.004151
     -2.22399      3.92742      7.05960        -0.015764     -0.008409     -0.006525
      4.57221      7.60500      7.10716         0.009862     -0.000729      0.004272
      4.86605      0.13618      6.72993         0.005405      0.011363     -0.021313
      4.56307      7.78926     11.43809        -0.007297     -0.006689      0.001820
      4.77770      8.31380      2.56676         0.002502     -0.018266      0.021973
      4.29353      0.10358      2.55632         0.010083      0.004297     -0.005706
     -4.15345      7.60004      6.68237        -0.012033     -0.003783     -0.007966
      2.36055      3.72665     11.61186         0.000944     -0.014386     -0.000313
      2.43699      4.03321      2.55035         0.003925      0.006333     -0.000893
      2.92519     11.71200     11.46687        -0.027283      0.000770     -0.014423
      8.88741      8.23232      2.98251         0.002229      0.012571      0.005041
      2.40112     11.61448      6.98013        -0.006437      0.005519      0.008824
      2.46412      4.14115      6.82541         0.014451      0.000131     -0.012195
     -4.09620      8.27985     11.51375        -0.001182     -0.001300      0.000005
      9.54938      0.82042      2.04960        -0.037291      0.037316      0.039235
     -0.04189      2.94899      1.65843         0.001990      0.012885      0.013160
      0.15941     10.88825     11.30890        -0.009141     -0.003366      0.011473
     -2.35941      6.15078     11.21100        -0.000878      0.002840     -0.001031
      0.19061      5.02042      7.10235        -0.040471      0.002221     -0.002808
      2.52424      9.15384      7.13298         0.004670      0.007497     -0.001500
      4.62035      2.61172      6.75819        -0.004095     -0.008919      0.004836
      7.12610      8.41400     12.31135        -0.012580     -0.003531      0.003687
      4.38486     10.60672      1.86103         0.007592      0.013032      0.004651
      2.45943      1.30663     11.99837         0.002832     -0.011620     -0.017378
      9.52979      5.66161      2.48886        -0.015855      0.041573     -0.007435
      6.82910      6.68726      6.94150        -0.009716     -0.001110      0.005271
      6.98322      1.05351      2.40772         0.001301      0.001877     -0.005293
     -2.23256      9.07940      7.23608        -0.023757     -0.038088      0.004512
      2.46057      6.51032     11.31124         0.013394      0.013956      0.002157
      4.41596      5.47739      2.58752         0.026060      0.032258     -0.006482
     11.69507      1.19805     12.15472        -0.014826     -0.009397     -0.004870
     -4.51423     10.59728      2.02696         0.007055      0.003425      0.008250
      9.60096      2.59621      6.59556         0.003686      0.026577      0.009052
     11.68906      3.21515     14.04421         0.005308      0.021093     -0.025225
     -1.54885     11.06883      9.29752         0.009944      0.004054     -0.008036
     -1.32164      5.07722      9.20825         0.010026      0.011433     -0.022599
      3.22350      7.79071      9.34490        -0.007279      0.004494      0.024559
      5.42258      1.50718      4.70510         0.004555      0.000992      0.022418
      4.83800      8.86477      0.12206         0.003611      0.006611      0.012146
      3.22118      0.29688      0.32465         0.003500     -0.000501      0.000646
     10.36280      4.36369      4.93235        -0.008874     -0.004617     -0.000634
      5.29294      6.80209      4.87726        -0.004021      0.009055     -0.072308
     -3.20862      7.49569      8.98135        -0.000660     -0.014555      0.035975
      1.74344      4.90779      9.09386        -0.007363     -0.001744      0.046910
      3.89154      4.12890      4.57362         0.007130     -0.009437      0.005725
      3.69218     11.60000     13.78093         0.007760     -0.003427     -0.002464
     -4.75227      8.48555      0.06679         0.003426     -0.007814      0.032792
      8.62117      0.75264      4.50859        -0.003439      0.020296     -0.049524
      2.00462     10.48474      9.14487        -0.014856     -0.007063     -0.038544
      2.24983      2.89890     13.94727         0.003153     -0.003213     -0.007416
      8.20130      6.28148      4.64345        -0.008146     -0.008500      0.028836
 -----------------------------------------------------------------------------------
    total drift:                                0.908950      0.348019     -0.465859


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.13344566 eV

  energy  without entropy=    -1003.13344566  energy(sigma->0) =    -1003.13344566
 
 d Force = 0.1588371E-04[ 0.924E-05, 0.225E-04]  d Energy = 0.1512092E-04 0.763E-06
 d Force =-0.2423875E+00[-0.242E+00,-0.242E+00]  d Ewald  =-0.3010285E+00 0.586E-01


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


    POTLOK:  cpu time      2.2683: real time      2.2743


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


 stress matrix after NEB project (eV)
      0.20878     -0.04654      0.07030
     -0.04724      0.19810     -0.08181
      0.06986     -0.07964      0.20599
  FORCES: max atom, RMS     0.072984    0.027459
  FORCE total and by dimension    0.286677    0.072308
  Stress total and by dimension    0.390536    0.208781


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


    WAVPRE:  cpu time      0.0166: real time      0.0168
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0019: real time      0.0020

 real space projection operators:
  total allocation   :      44226.78 KBytes
  max/ min on nodes  :       1692.15        957.91

    ORTHCH:  cpu time      0.1689: real time      0.1693
    POTLOK:  cpu time      2.2566: real time      2.2629
    EDDIAG:  cpu time      0.4533: real time      0.4545
     LOOP+:  cpu time     59.4996: real time     59.6694


--------------------------------------- Ionic step       11  -------------------------------------------




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


    TRIAL :  cpu time      2.4996: real time      2.5065
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5065: real time      2.5134

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.4426139E-03  (-0.2665443E-01)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1535783 magnetization       0.0362354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63971.24315790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72838225
  PAW double counting   =     84682.84892891   -92116.87021899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.18632431
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13300314 eV

  energy without entropy =    -1003.13300314  energy(sigma->0) =    -1003.13300314


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




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


    TRIAL :  cpu time      2.8257: real time      2.8334
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8267: real time      2.8347

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.8504809E-03  (-0.8504805E-03)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1535783 magnetization       0.0362354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63971.24315790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72838225
  PAW double counting   =     84682.84892891   -92116.87021899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.18717479
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13385362 eV

  energy without entropy =    -1003.13385362  energy(sigma->0) =    -1003.13385362


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




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


    TRIAL :  cpu time      3.3723: real time      3.3818
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3733: real time      3.3831

 eigenvalue-minimisations  :  4010
 total energy-change (2. order) :-0.6439365E-04  (-0.6439336E-04)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1535783 magnetization       0.0362354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63971.24315790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72838225
  PAW double counting   =     84682.84892891   -92116.87021899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.18723918
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13391802 eV

  energy without entropy =    -1003.13391802  energy(sigma->0) =    -1003.13391802


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    TRIAL :  cpu time      3.0718: real time      3.0805
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0727: real time      3.0818

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.5505310E-05  (-0.5504523E-05)
 number of electron     770.9999722 magnetization       0.9999999
 augmentation part      164.1535783 magnetization       0.0362354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63971.24315790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72838225
  PAW double counting   =     84682.84892891   -92116.87021899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.18724468
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13392352 eV

  energy without entropy =    -1003.13392352  energy(sigma->0) =    -1003.13392352


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    TRIAL :  cpu time      2.9470: real time      2.9551
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1353: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      3.0834: real time      3.0922

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.6046903E-06  (-0.6047191E-06)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1536120 magnetization       0.0362904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63971.24315790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72838225
  PAW double counting   =     84682.84892891   -92116.87021899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.18724529
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13392413 eV

  energy without entropy =    -1003.13392413  energy(sigma->0) =    -1003.13392413


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4348: real time      0.4359
    SETDIJ:  cpu time      1.7846: real time      1.7895
    TRIAL :  cpu time      1.6904: real time      1.6955
    CORREC:  cpu time      3.0322: real time      3.0407
    CHARGE:  cpu time      0.1366: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.0795: real time      7.0998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7763972E-04  (-0.7352457E-05)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1541847 magnetization       0.0363036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63969.84292510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66298302
  PAW double counting   =     84683.53806590   -92117.60262195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.47873524
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13384649 eV

  energy without entropy =    -1003.13384649  energy(sigma->0) =    -1003.13384649


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4366: real time      0.4377
    SETDIJ:  cpu time      1.7739: real time      1.7788
    TRIAL :  cpu time      1.7417: real time      1.7470
    CORREC:  cpu time      2.6643: real time      2.6716
    CHARGE:  cpu time      0.1366: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      6.7540: real time      6.7732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7242706E-05  ( 0.6813847E-04)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1544232 magnetization       0.0363159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63969.99275267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66994382
  PAW double counting   =     84683.54268699   -92117.65014224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.29297652
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13385373 eV

  energy without entropy =    -1003.13385373  energy(sigma->0) =    -1003.13385373


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4391: real time      0.4402
    SETDIJ:  cpu time      1.8092: real time      1.8141
    TRIAL :  cpu time      1.7535: real time      1.7587
    CORREC:  cpu time      3.1055: real time      3.1142
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.2444: real time      7.2649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2874977E-04  (-0.5566196E-05)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1542678 magnetization       0.0363112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63970.14921730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67954422
  PAW double counting   =     84683.22497197   -92117.31317629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.16539197
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13388248 eV

  energy without entropy =    -1003.13388248  energy(sigma->0) =    -1003.13388248


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4620: real time      0.4633
    SETDIJ:  cpu time      1.8245: real time      1.8293
    TRIAL :  cpu time      1.8046: real time      1.8098
    CORREC:  cpu time     12.2649: real time     12.2991
    CHARGE:  cpu time      0.1369: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time     16.4937: real time     16.5401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6400616E-05  (-0.7531185E-05)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1567360 magnetization       0.0363222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63970.11727189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67874491
  PAW double counting   =     84683.12715979   -92117.18875088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.22315769
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13388888 eV

  energy without entropy =    -1003.13388888  energy(sigma->0) =    -1003.13388888


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4370: real time      0.4382
    SETDIJ:  cpu time      1.7788: real time      1.7836
    TRIAL :  cpu time      1.7429: real time      1.7479
    CORREC:  cpu time      3.0879: real time      3.0966
    CHARGE:  cpu time      0.1358: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      7.1834: real time      7.2038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7862516E-05  (-0.4329504E-04)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1553350 magnetization       0.0363156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63970.62130069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70386518
  PAW double counting   =     84682.74211614   -92116.88830236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.65964617
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13388102 eV

  energy without entropy =    -1003.13388102  energy(sigma->0) =    -1003.13388102


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




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


    POTLOK:  cpu time      0.4370: real time      0.4380
    SETDIJ:  cpu time      1.7875: real time      1.7924
    TRIAL :  cpu time      1.7096: real time      1.7145
    CORREC:  cpu time      3.0699: real time      3.0786
    CHARGE:  cpu time      0.1603: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time      7.1652: real time      7.1855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4345720E-04  (-0.5837033E-05)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1555166 magnetization       0.0363250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63970.41869077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69559943
  PAW double counting   =     84682.50725115   -92116.54010211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.96736906
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13392447 eV

  energy without entropy =    -1003.13392447  energy(sigma->0) =    -1003.13392447


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4632: real time      0.4643
    SETDIJ:  cpu time      1.8295: real time      1.8345
    TRIAL :  cpu time      1.7244: real time      1.7295
    CORREC:  cpu time      3.1096: real time      3.1183
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2644: real time      7.2851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4842237E-05  (-0.4562993E-06)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1554435 magnetization       0.0363269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63970.49410270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69825038
  PAW double counting   =     84682.60736363   -92116.67419105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.86063647
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13392932 eV

  energy without entropy =    -1003.13392932  energy(sigma->0) =    -1003.13392932


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4382: real time      0.4395
    SETDIJ:  cpu time      1.7823: real time      1.7871
    TRIAL :  cpu time      1.6877: real time      1.6925
    CORREC:  cpu time      3.0438: real time      3.0522
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.0897: real time      7.1094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2211891E-06  (-0.6768135E-06)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1551841 magnetization       0.0363290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63970.50184743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69839779
  PAW double counting   =     84682.63060472   -92116.70013577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.85033530
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13392910 eV

  energy without entropy =    -1003.13392910  energy(sigma->0) =    -1003.13392910


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4339: real time      0.4353
    SETDIJ:  cpu time      1.8001: real time      1.8048
    TRIAL :  cpu time      1.6796: real time      1.6844
    CORREC:  cpu time      3.1093: real time      3.1179
    CHARGE:  cpu time      0.1486: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      7.1727: real time      7.1930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3850437E-06  (-0.3145404E-05)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1549256 magnetization       0.0363390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63970.48312667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69739449
  PAW double counting   =     84682.63504572   -92116.69478498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.87784493
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13392948 eV

  energy without entropy =    -1003.13392948  energy(sigma->0) =    -1003.13392948


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




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4396: real time      0.4408
    SETDIJ:  cpu time      1.7981: real time      1.8030
    TRIAL :  cpu time      1.7108: real time      1.7157
    CORREC:  cpu time      3.1259: real time      3.1346
    CHARGE:  cpu time      0.1381: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.2134: real time      7.2341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1156441E-05  (-0.2196266E-05)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1541603 magnetization       0.0363529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63970.53653969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69801761
  PAW double counting   =     84682.80018870   -92116.89473252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.79025163
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13393064 eV

  energy without entropy =    -1003.13393064  energy(sigma->0) =    -1003.13393064


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




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4380: real time      0.4390
    SETDIJ:  cpu time      1.8103: real time      1.8152
    TRIAL :  cpu time      1.8795: real time      1.8850
    CORREC:  cpu time      3.1239: real time      3.1326
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.3895: real time      7.4102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3186578E-05  (-0.3494998E-05)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1532651 magnetization       0.0363661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63970.50238762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69503055
  PAW double counting   =     84682.87239014   -92116.95919697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.82915680
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13393382 eV

  energy without entropy =    -1003.13393382  energy(sigma->0) =    -1003.13393382


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




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4367: real time      0.4379
    SETDIJ:  cpu time      1.7789: real time      1.7836
    TRIAL :  cpu time      1.6802: real time      1.6853
    CORREC:  cpu time      2.5863: real time      2.5933
    CHARGE:  cpu time      0.1361: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      6.6193: real time      6.6380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2960995E-05  ( 0.3691648E-06)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1532946 magnetization       0.0363718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63970.40473915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69001278
  PAW double counting   =     84682.82875563   -92116.87425217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.96310076
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13393678 eV

  energy without entropy =    -1003.13393678  energy(sigma->0) =    -1003.13393678


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




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4358: real time      0.4369
    SETDIJ:  cpu time      1.7931: real time      1.7979
    TRIAL :  cpu time      1.6753: real time      1.6801
    CORREC:  cpu time      2.5823: real time      2.5893
    CHARGE:  cpu time      0.1489: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      6.6364: real time      6.6549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4804650E-05  ( 0.4113543E-06)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1539193 magnetization       0.0363771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63970.37578772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68894495
  PAW double counting   =     84682.73542361   -92116.76827143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.00363788
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13394159 eV

  energy without entropy =    -1003.13394159  energy(sigma->0) =    -1003.13394159


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




--------------------------------------- Iteration     11(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4612: real time      0.4624
    SETDIJ:  cpu time      1.7753: real time      1.7800
    TRIAL :  cpu time      1.6754: real time      1.6801
    CORREC:  cpu time      2.5974: real time      2.6046
    CHARGE:  cpu time      0.1440: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      6.6542: real time      6.6728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8241288E-05  ( 0.7557116E-06)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1545613 magnetization       0.0363735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63970.41143714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69080670
  PAW double counting   =     84682.61470948   -92116.66371853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.95369722
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13394983 eV

  energy without entropy =    -1003.13394983  energy(sigma->0) =    -1003.13394983


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




--------------------------------------- Iteration     11(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4858: real time      0.4871
    SETDIJ:  cpu time      1.7835: real time      1.7883
    TRIAL :  cpu time      1.7132: real time      1.7183
    CORREC:  cpu time      2.8443: real time      2.8520
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      6.9648: real time      6.9844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4870686E-05  ( 0.8098141E-07)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1546707 magnetization       0.0363669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63970.48943543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69447904
  PAW double counting   =     84682.54580998   -92116.62185669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.85233848
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13395470 eV

  energy without entropy =    -1003.13395470  energy(sigma->0) =    -1003.13395470


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




--------------------------------------- Iteration     11(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4928: real time      0.4942
    SETDIJ:  cpu time      1.7875: real time      1.7923
    TRIAL :  cpu time      1.7112: real time      1.7163
    CORREC:  cpu time      2.6021: real time      2.6092
    CHARGE:  cpu time      0.1368: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      6.7318: real time      6.7506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3684981E-05  ( 0.2948462E-06)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1544491 magnetization       0.0363632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63970.51401580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69616339
  PAW double counting   =     84682.43752219   -92116.50475579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.83825926
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13395839 eV

  energy without entropy =    -1003.13395839  energy(sigma->0) =    -1003.13395839


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




--------------------------------------- Iteration     11(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4386: real time      0.4396
    SETDIJ:  cpu time      1.7974: real time      1.8023
    TRIAL :  cpu time      1.6788: real time      1.6838
    CORREC:  cpu time      3.0518: real time      3.0602
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.1043: real time      7.1243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1800290E-05  (-0.1027484E-06)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1543919 magnetization       0.0363630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63970.51341580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69678813
  PAW double counting   =     84682.34481077   -92116.38802192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.86350826
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13396019 eV

  energy without entropy =    -1003.13396019  energy(sigma->0) =    -1003.13396019


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




--------------------------------------- Iteration     11(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4375: real time      0.4385
    SETDIJ:  cpu time      1.7787: real time      1.7836
    TRIAL :  cpu time      1.7789: real time      1.7841
    CORREC:  cpu time      3.0880: real time      3.0967
    EDDIAG:  cpu time      0.4549: real time      0.4562
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.6754: real time      7.6974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1746230E-07  (-0.6470775E-07)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1543955 magnetization       0.0363634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.64195019
  Ewald energy   TEWEN  =     -5705.32940490
  -Hartree energ DENC   =    -63970.52226598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69730757
  PAW double counting   =     84682.33530330   -92116.37534504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.85834690
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13396017 eV

  energy without entropy =    -1003.13396017  energy(sigma->0) =    -1003.13396017


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


  average scaling for gradient   0.3964


 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 -86.1898       2 -54.8551       3 -51.9033       4 -55.1881       5 -55.1021
       6 -50.7734       7 -50.6565       8 -52.1074       9 -50.3194      10-103.8422
      11-105.2138      12-104.0792      13-105.2206      14-105.4338      15-103.9673
      16-105.3604      17-106.3138      18-105.7184      19-105.4233      20-105.5098
      21-105.3500      22-104.2938      23-105.4950      24 -85.3692      25 -85.4559
      26 -86.3188      27 -85.2814      28 -85.4284      29 -85.6933      30 -85.2544
      31 -84.2815      32 -87.2423      33 -85.5410      34 -84.5011      35 -85.3672
      36 -85.5410      37 -86.3253      38-126.0983      39-122.9763      40-125.6334
      41-126.5661      42-127.8028      43-125.5015      44-125.4484      45-125.0642
      46-122.4073      47-123.4348      48-127.1533      49-125.4127      50-125.6308
      51-125.5536      52-125.3473      53-124.9413      54-125.2425      55-123.0756
      56-123.3555      57-122.6330      58-125.4211      59-126.5190      60-127.2354
      61-125.3813      62-125.5132      63-125.3872      64-124.6228      65-125.3379
      66-125.0752      67-125.3071      68-125.4689      69-122.6161      70-125.5227
      71-127.6252      72-122.5459      73-126.2842      74-123.8414      75-123.1397
      76-125.0412      77-127.6109      78-126.8552      79-126.7074      80-122.8516
      81-127.0203      82-124.3671      83-122.6095      84-125.9903      85-123.6865
      86-125.4178      87-125.8576      88-125.3761      89-125.5468      90-124.3833
      91-125.5199      92-123.7633      93-123.1307      94-126.7699      95-127.1313
      96-125.4688      97-125.4140      98-124.3606      99-124.9172     100-126.1269
     101-125.0453     102-126.9209     103-126.8614     104-127.1130     105-122.3827
     106-123.8968     107-125.6194     108-124.8348     109-123.3039
 
 
 
 E-fermi :   1.4114     XC(G=0):  -6.7454     alpha+bet : -6.1844

 Fermi energy:         1.4114159537

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1413      1.00000
      2    -141.0608      1.00000
      3    -140.8101      1.00000
      4    -138.0399      1.00000
      5    -137.8280      1.00000
      6    -136.7073      1.00000
      7    -136.5818      1.00000
      8    -136.2477      1.00000
      9    -113.5561      1.00000
     10    -107.1366      1.00000
     11    -106.5427      1.00000
     12    -106.3346      1.00000
     13    -106.3191      1.00000
     14    -106.2581      1.00000
     15    -106.2462      1.00000
     16    -106.1817      1.00000
     17    -106.1708      1.00000
     18    -106.0424      1.00000
     19    -106.0350      1.00000
     20    -105.1159      1.00000
     21    -104.9048      1.00000
     22    -104.7912      1.00000
     23    -104.6645      1.00000
     24     -95.3862      1.00000
     25     -95.3563      1.00000
     26     -95.3367      1.00000
     27     -95.3033      1.00000
     28     -95.2876      1.00000
     29     -95.2560      1.00000
     30     -95.0582      1.00000
     31     -95.0226      1.00000
     32     -95.0055      1.00000
     33     -92.3333      1.00000
     34     -92.2234      1.00000
     35     -92.2108      1.00000
     36     -92.1225      1.00000
     37     -92.0097      1.00000
     38     -91.9915      1.00000
     39     -90.9305      1.00000
     40     -90.9234      1.00000
     41     -90.9108      1.00000
     42     -90.8275      1.00000
     43     -90.7967      1.00000
     44     -90.7660      1.00000
     45     -90.4733      1.00000
     46     -90.4644      1.00000
     47     -90.4527      1.00000
     48     -69.5131      1.00000
     49     -69.4562      1.00000
     50     -69.4254      1.00000
     51     -66.9059      1.00000
     52     -66.8603      1.00000
     53     -66.8309      1.00000
     54     -66.2954      1.00000
     55     -66.2817      1.00000
     56     -66.2362      1.00000
     57     -66.1082      1.00000
     58     -66.0746      1.00000
     59     -66.0632      1.00000
     60     -66.0591      1.00000
     61     -66.0149      1.00000
     62     -66.0103      1.00000
     63     -66.0088      1.00000
     64     -66.0052      1.00000
     65     -66.0018      1.00000
     66     -65.9828      1.00000
     67     -65.9555      1.00000
     68     -65.9493      1.00000
     69     -65.9369      1.00000
     70     -65.9296      1.00000
     71     -65.9199      1.00000
     72     -65.9128      1.00000
     73     -65.8636      1.00000
     74     -65.8398      1.00000
     75     -65.8033      1.00000
     76     -65.7973      1.00000
     77     -65.7778      1.00000
     78     -65.7714      1.00000
     79     -65.7458      1.00000
     80     -65.7079      1.00000
     81     -64.8942      1.00000
     82     -64.8551      1.00000
     83     -64.7822      1.00000
     84     -64.6838      1.00000
     85     -64.6417      1.00000
     86     -64.5710      1.00000
     87     -64.5663      1.00000
     88     -64.5167      1.00000
     89     -64.4729      1.00000
     90     -64.4350      1.00000
     91     -64.3994      1.00000
     92     -64.3436      1.00000
     93     -26.5824      1.00000
     94     -25.9288      1.00000
     95     -25.7907      1.00000
     96     -25.3042      1.00000
     97     -25.0853      1.00000
     98     -25.0213      1.00000
     99     -25.0002      1.00000
    100     -24.8547      1.00000
    101     -24.7629      1.00000
    102     -24.7116      1.00000
    103     -24.5455      1.00000
    104     -24.4937      1.00000
    105     -24.3783      1.00000
    106     -24.2124      1.00000
    107     -23.8794      1.00000
    108     -23.8456      1.00000
    109     -23.7865      1.00000
    110     -23.6892      1.00000
    111     -23.4012      1.00000
    112     -23.2121      1.00000
    113     -23.1546      1.00000
    114     -23.1119      1.00000
    115     -23.0518      1.00000
    116     -23.0467      1.00000
    117     -23.0129      1.00000
    118     -22.9903      1.00000
    119     -22.8612      1.00000
    120     -22.7941      1.00000
    121     -22.7375      1.00000
    122     -22.6433      1.00000
    123     -22.5031      1.00000
    124     -22.3976      1.00000
    125     -22.2921      1.00000
    126     -22.2476      1.00000
    127     -22.2219      1.00000
    128     -22.1598      1.00000
    129     -22.1137      1.00000
    130     -22.1122      1.00000
    131     -22.0829      1.00000
    132     -22.0625      1.00000
    133     -22.0240      1.00000
    134     -21.9978      1.00000
    135     -21.9788      1.00000
    136     -21.9691      1.00000
    137     -21.9306      1.00000
    138     -21.8057      1.00000
    139     -21.7755      1.00000
    140     -21.7325      1.00000
    141     -21.5602      1.00000
    142     -21.4718      1.00000
    143     -21.3958      1.00000
    144     -21.2342      1.00000
    145     -21.1632      1.00000
    146     -21.0223      1.00000
    147     -20.8647      1.00000
    148     -20.7757      1.00000
    149     -20.4106      1.00000
    150     -20.3560      1.00000
    151     -20.0049      1.00000
    152     -19.9965      1.00000
    153     -19.9559      1.00000
    154     -19.8484      1.00000
    155     -19.5958      1.00000
    156     -19.3131      1.00000
    157     -19.2938      1.00000
    158     -19.1349      1.00000
    159     -19.0199      1.00000
    160     -18.9284      1.00000
    161     -18.8792      1.00000
    162     -18.8419      1.00000
    163     -18.6367      1.00000
    164     -18.4803      1.00000
    165     -15.0748      1.00000
    166     -14.3864      1.00000
    167     -14.0171      1.00000
    168     -13.8421      1.00000
    169     -13.3188      1.00000
    170     -12.8853      1.00000
    171     -12.8298      1.00000
    172     -12.6188      1.00000
    173     -12.4909      1.00000
    174     -12.3062      1.00000
    175     -12.0838      1.00000
    176     -11.9320      1.00000
    177     -11.6129      1.00000
    178     -11.5060      1.00000
    179     -11.3712      1.00000
    180     -11.3169      1.00000
    181     -11.0388      1.00000
    182     -10.9030      1.00000
    183     -10.8233      1.00000
    184     -10.6735      1.00000
    185     -10.6056      1.00000
    186     -10.4996      1.00000
    187     -10.3362      1.00000
    188     -10.2433      1.00000
    189     -10.1919      1.00000
    190     -10.0916      1.00000
    191      -9.9859      1.00000
    192      -9.8663      1.00000
    193      -9.8340      1.00000
    194      -9.6675      1.00000
    195      -9.5739      1.00000
    196      -9.5005      1.00000
    197      -9.3982      1.00000
    198      -9.3587      1.00000
    199      -9.3001      1.00000
    200      -9.1651      1.00000
    201      -9.0655      1.00000
    202      -8.9997      1.00000
    203      -8.9959      1.00000
    204      -8.9487      1.00000
    205      -8.8734      1.00000
    206      -8.8578      1.00000
    207      -8.8302      1.00000
    208      -8.7836      1.00000
    209      -8.7125      1.00000
    210      -8.6700      1.00000
    211      -8.6526      1.00000
    212      -8.5294      1.00000
    213      -8.4874      1.00000
    214      -8.4534      1.00000
    215      -8.3322      1.00000
    216      -8.2750      1.00000
    217      -8.2520      1.00000
    218      -8.1385      1.00000
    219      -8.0408      1.00000
    220      -8.0202      1.00000
    221      -7.9507      1.00000
    222      -7.8207      1.00000
    223      -7.7686      1.00000
    224      -7.7013      1.00000
    225      -7.6926      1.00000
    226      -7.6458      1.00000
    227      -7.5977      1.00000
    228      -7.5361      1.00000
    229      -7.4814      1.00000
    230      -7.4406      1.00000
    231      -7.4122      1.00000
    232      -7.3882      1.00000
    233      -7.3437      1.00000
    234      -7.2849      1.00000
    235      -7.0919      1.00000
    236      -7.0251      1.00000
    237      -6.9645      1.00000
    238      -6.9170      1.00000
    239      -6.8601      1.00000
    240      -6.7705      1.00000
    241      -6.7241      1.00000
    242      -6.6665      1.00000
    243      -6.6067      1.00000
    244      -6.5859      1.00000
    245      -6.5233      1.00000
    246      -6.5135      1.00000
    247      -6.4497      1.00000
    248      -6.4236      1.00000
    249      -6.3823      1.00000
    250      -6.3490      1.00000
    251      -6.3086      1.00000
    252      -6.2828      1.00000
    253      -6.2530      1.00000
    254      -6.2212      1.00000
    255      -6.2093      1.00000
    256      -6.1665      1.00000
    257      -6.1384      1.00000
    258      -6.1183      1.00000
    259      -6.0673      1.00000
    260      -6.0332      1.00000
    261      -6.0145      1.00000
    262      -5.9934      1.00000
    263      -5.9585      1.00000
    264      -5.9310      1.00000
    265      -5.9133      1.00000
    266      -5.8770      1.00000
    267      -5.8648      1.00000
    268      -5.8246      1.00000
    269      -5.8133      1.00000
    270      -5.8077      1.00000
    271      -5.7800      1.00000
    272      -5.7358      1.00000
    273      -5.6941      1.00000
    274      -5.6436      1.00000
    275      -5.6266      1.00000
    276      -5.6041      1.00000
    277      -5.6021      1.00000
    278      -5.5932      1.00000
    279      -5.5723      1.00000
    280      -5.5347      1.00000
    281      -5.5178      1.00000
    282      -5.4861      1.00000
    283      -5.4494      1.00000
    284      -5.4303      1.00000
    285      -5.4129      1.00000
    286      -5.3787      1.00000
    287      -5.3522      1.00000
    288      -5.3351      1.00000
    289      -5.3134      1.00000
    290      -5.2966      1.00000
    291      -5.2484      1.00000
    292      -5.2320      1.00000
    293      -5.2167      1.00000
    294      -5.1763      1.00000
    295      -5.1315      1.00000
    296      -5.1038      1.00000
    297      -5.0637      1.00000
    298      -5.0402      1.00000
    299      -5.0191      1.00000
    300      -4.9845      1.00000
    301      -4.9178      1.00000
    302      -4.8953      1.00000
    303      -4.8427      1.00000
    304      -4.8154      1.00000
    305      -4.7598      1.00000
    306      -4.7395      1.00000
    307      -4.6984      1.00000
    308      -4.6647      1.00000
    309      -4.6229      1.00000
    310      -4.5895      1.00000
    311      -4.5581      1.00000
    312      -4.5230      1.00000
    313      -4.4695      1.00000
    314      -4.4654      1.00000
    315      -4.3840      1.00000
    316      -4.3670      1.00000
    317      -4.3255      1.00000
    318      -4.3124      1.00000
    319      -4.2623      1.00000
    320      -4.2530      1.00000
    321      -4.2322      1.00000
    322      -4.2227      1.00000
    323      -4.1244      1.00000
    324      -4.0684      1.00000
    325      -4.0623      1.00000
    326      -4.0393      1.00000
    327      -4.0204      1.00000
    328      -3.9533      1.00000
    329      -3.9238      1.00000
    330      -3.9104      1.00000
    331      -3.8982      1.00000
    332      -3.8755      1.00000
    333      -3.8452      1.00000
    334      -3.8072      1.00000
    335      -3.7552      1.00000
    336      -3.7461      1.00000
    337      -3.7222      1.00000
    338      -3.7176      1.00000
    339      -3.7047      1.00000
    340      -3.6631      1.00000
    341      -3.6485      1.00000
    342      -3.5899      1.00000
    343      -3.5490      1.00000
    344      -3.5346      1.00000
    345      -3.4556      1.00000
    346      -3.3698      1.00000
    347      -3.3289      1.00000
    348      -3.3038      1.00000
    349      -3.2730      1.00000
    350      -3.2464      1.00000
    351      -3.2190      1.00000
    352      -3.1749      1.00000
    353      -3.1649      1.00000
    354      -3.0870      1.00000
    355      -3.0614      1.00000
    356      -3.0095      1.00000
    357      -2.9434      1.00000
    358      -2.9278      1.00000
    359      -2.8916      1.00000
    360      -2.8492      1.00000
    361      -2.8262      1.00000
    362      -2.7944      1.00000
    363      -2.7634      1.00000
    364      -2.6991      1.00000
    365      -2.6314      1.00000
    366      -2.5367      1.00000
    367      -2.5059      1.00000
    368      -2.4272      1.00000
    369      -2.3643      1.00000
    370      -2.2955      1.00000
    371      -2.1903      1.00000
    372      -1.9182      1.00000
    373      -1.8233      1.00000
    374      -1.8217      1.00000
    375      -1.7156      1.00000
    376      -1.6627      1.00000
    377      -1.5289      1.00000
    378      -1.4901      1.00000
    379      -1.3618      1.00000
    380      -1.1106      1.00000
    381      -0.1212      1.00000
    382      -0.1050      1.00000
    383      -0.0866      1.00000
    384      -0.0721      1.00000
    385      -0.0325      1.00000
    386       0.8969      1.00000
    387       3.1510      0.00000
    388       4.0716      0.00000
    389       4.1437      0.00000
    390       4.4172      0.00000
    391       4.4528      0.00000
    392       4.5034      0.00000
    393       4.7620      0.00000
    394       4.8215      0.00000
    395       4.9344      0.00000
    396       5.0923      0.00000
    397       5.1320      0.00000
    398       5.2441      0.00000
    399       5.2551      0.00000
    400       5.4065      0.00000
    401       5.4583      0.00000
    402       5.4763      0.00000
    403       5.5749      0.00000
    404       5.6315      0.00000
    405       5.6900      0.00000
    406       5.7244      0.00000
    407       5.7589      0.00000
    408       5.7822      0.00000
    409       5.9234      0.00000
    410       5.9677      0.00000
    411       6.0124      0.00000
    412       6.0281      0.00000
    413       6.0427      0.00000
    414       6.0993      0.00000
    415       6.1477      0.00000
    416       6.1994      0.00000
    417       6.2371      0.00000
    418       6.3024      0.00000
    419       6.3623      0.00000
    420       6.3988      0.00000
    421       6.4297      0.00000
    422       6.5149      0.00000
    423       6.5347      0.00000
    424       6.5396      0.00000
    425       6.6451      0.00000
    426       6.7167      0.00000
    427       6.7542      0.00000
    428       6.7714      0.00000
    429       6.8089      0.00000
    430       6.8689      0.00000
    431       6.9166      0.00000
    432       6.9351      0.00000
    433       6.9554      0.00000
    434       7.0301      0.00000
    435       7.0432      0.00000
    436       7.0677      0.00000
    437       7.1005      0.00000
    438       7.1456      0.00000
    439       7.1844      0.00000
    440       7.2150      0.00000
    441       7.2414      0.00000
    442       7.2842      0.00000
    443       7.3167      0.00000
    444       7.3593      0.00000
    445       7.4009      0.00000
    446       7.4440      0.00000
    447       7.4484      0.00000
    448       7.4690      0.00000
    449       7.4949      0.00000
    450       7.5393      0.00000
    451       7.5793      0.00000
    452       7.5865      0.00000
    453       7.6310      0.00000
    454       7.6414      0.00000
    455       7.6675      0.00000
    456       7.7028      0.00000
    457       7.7434      0.00000
    458       7.7601      0.00000
    459       7.7787      0.00000
    460       7.7941      0.00000
    461       7.8175      0.00000
    462       7.8487      0.00000
    463       7.8838      0.00000
    464       7.9224      0.00000
    465       7.9566      0.00000
    466       7.9840      0.00000
    467       8.0000      0.00000
    468       8.0277      0.00000
    469       8.0834      0.00000
    470       8.1101      0.00000
    471       8.1180      0.00000
    472       8.1334      0.00000
    473       8.1692      0.00000
    474       8.2036      0.00000
    475       8.2177      0.00000
    476       8.2436      0.00000
    477       8.2759      0.00000
    478       8.3299      0.00000
    479       8.3575      0.00000
    480       8.3675      0.00000
    481       8.3924      0.00000
    482       8.4320      0.00000
    483       8.4821      0.00000
    484       8.5177      0.00000
    485       8.5427      0.00000
    486       8.5738      0.00000
    487       8.5927      0.00000
    488       8.6074      0.00000
    489       8.6288      0.00000
    490       8.6705      0.00000
    491       8.7108      0.00000
    492       8.7452      0.00000
    493       8.7835      0.00000
    494       8.8361      0.00000
    495       8.8705      0.00000
    496       8.9001      0.00000
    497       8.9286      0.00000
    498       8.9830      0.00000
    499       8.9929      0.00000
    500       9.0522      0.00000
    501       9.0764      0.00000
    502       9.1091      0.00000
    503       9.1209      0.00000
    504       9.1769      0.00000
    505       9.2511      0.00000
    506       9.2620      0.00000
    507       9.2905      0.00000
    508       9.3173      0.00000
    509       9.3495      0.00000
    510       9.4269      0.00000
    511       9.4497      0.00000
    512       9.4728      0.00000
    513       9.5005      0.00000
    514       9.5206      0.00000
    515       9.5799      0.00000
    516       9.5989      0.00000
    517       9.6580      0.00000
    518       9.6765      0.00000
    519       9.7146      0.00000
    520       9.7359      0.00000
 Fermi energy:         1.4114159537

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1413      1.00000
      2    -141.0603      1.00000
      3    -140.8096      1.00000
      4    -138.0400      1.00000
      5    -137.8283      1.00000
      6    -136.7073      1.00000
      7    -136.5819      1.00000
      8    -136.2478      1.00000
      9    -113.4570      1.00000
     10    -107.1365      1.00000
     11    -106.5427      1.00000
     12    -106.3346      1.00000
     13    -106.3191      1.00000
     14    -106.2581      1.00000
     15    -106.2461      1.00000
     16    -106.1817      1.00000
     17    -106.1708      1.00000
     18    -106.0423      1.00000
     19    -106.0350      1.00000
     20    -105.1159      1.00000
     21    -104.9048      1.00000
     22    -104.7912      1.00000
     23    -104.6644      1.00000
     24     -95.3861      1.00000
     25     -95.3563      1.00000
     26     -95.3367      1.00000
     27     -95.3018      1.00000
     28     -95.2871      1.00000
     29     -95.2554      1.00000
     30     -95.0582      1.00000
     31     -95.0228      1.00000
     32     -95.0055      1.00000
     33     -92.3332      1.00000
     34     -92.2234      1.00000
     35     -92.2107      1.00000
     36     -92.1225      1.00000
     37     -92.0097      1.00000
     38     -91.9913      1.00000
     39     -90.9305      1.00000
     40     -90.9234      1.00000
     41     -90.9109      1.00000
     42     -90.8275      1.00000
     43     -90.7967      1.00000
     44     -90.7660      1.00000
     45     -90.4733      1.00000
     46     -90.4644      1.00000
     47     -90.4526      1.00000
     48     -69.3924      1.00000
     49     -69.3370      1.00000
     50     -69.3338      1.00000
     51     -66.9058      1.00000
     52     -66.8602      1.00000
     53     -66.8309      1.00000
     54     -66.2953      1.00000
     55     -66.2817      1.00000
     56     -66.2361      1.00000
     57     -66.1082      1.00000
     58     -66.0746      1.00000
     59     -66.0632      1.00000
     60     -66.0591      1.00000
     61     -66.0148      1.00000
     62     -66.0103      1.00000
     63     -66.0088      1.00000
     64     -66.0052      1.00000
     65     -66.0017      1.00000
     66     -65.9827      1.00000
     67     -65.9555      1.00000
     68     -65.9493      1.00000
     69     -65.9369      1.00000
     70     -65.9296      1.00000
     71     -65.9199      1.00000
     72     -65.9128      1.00000
     73     -65.8636      1.00000
     74     -65.8398      1.00000
     75     -65.8033      1.00000
     76     -65.7968      1.00000
     77     -65.7778      1.00000
     78     -65.7714      1.00000
     79     -65.7457      1.00000
     80     -65.7079      1.00000
     81     -64.8942      1.00000
     82     -64.8551      1.00000
     83     -64.7822      1.00000
     84     -64.6838      1.00000
     85     -64.6417      1.00000
     86     -64.5710      1.00000
     87     -64.5663      1.00000
     88     -64.5167      1.00000
     89     -64.4729      1.00000
     90     -64.4349      1.00000
     91     -64.3994      1.00000
     92     -64.3435      1.00000
     93     -26.5779      1.00000
     94     -25.9287      1.00000
     95     -25.7901      1.00000
     96     -25.3030      1.00000
     97     -25.0828      1.00000
     98     -25.0152      1.00000
     99     -24.9996      1.00000
    100     -24.8547      1.00000
    101     -24.7544      1.00000
    102     -24.7115      1.00000
    103     -24.5454      1.00000
    104     -24.4894      1.00000
    105     -24.3751      1.00000
    106     -24.2124      1.00000
    107     -23.8777      1.00000
    108     -23.8436      1.00000
    109     -23.7846      1.00000
    110     -23.6680      1.00000
    111     -23.3996      1.00000
    112     -23.2110      1.00000
    113     -23.1546      1.00000
    114     -23.1117      1.00000
    115     -23.0516      1.00000
    116     -23.0459      1.00000
    117     -23.0127      1.00000
    118     -22.9813      1.00000
    119     -22.8487      1.00000
    120     -22.7939      1.00000
    121     -22.7374      1.00000
    122     -22.6432      1.00000
    123     -22.5030      1.00000
    124     -22.3974      1.00000
    125     -22.2914      1.00000
    126     -22.2471      1.00000
    127     -22.2204      1.00000
    128     -22.1577      1.00000
    129     -22.1136      1.00000
    130     -22.1117      1.00000
    131     -22.0826      1.00000
    132     -22.0600      1.00000
    133     -22.0223      1.00000
    134     -21.9974      1.00000
    135     -21.9774      1.00000
    136     -21.9656      1.00000
    137     -21.9303      1.00000
    138     -21.8053      1.00000
    139     -21.7755      1.00000
    140     -21.7325      1.00000
    141     -21.5588      1.00000
    142     -21.4369      1.00000
    143     -21.3815      1.00000
    144     -21.2313      1.00000
    145     -21.1607      1.00000
    146     -21.0162      1.00000
    147     -20.8643      1.00000
    148     -20.7748      1.00000
    149     -20.4105      1.00000
    150     -20.3560      1.00000
    151     -20.0038      1.00000
    152     -19.9963      1.00000
    153     -19.9558      1.00000
    154     -19.8482      1.00000
    155     -19.5956      1.00000
    156     -19.3131      1.00000
    157     -19.2938      1.00000
    158     -19.1349      1.00000
    159     -19.0199      1.00000
    160     -18.9283      1.00000
    161     -18.8792      1.00000
    162     -18.8419      1.00000
    163     -18.6367      1.00000
    164     -18.4802      1.00000
    165     -15.0699      1.00000
    166     -14.3863      1.00000
    167     -14.0159      1.00000
    168     -13.8365      1.00000
    169     -13.3163      1.00000
    170     -12.8830      1.00000
    171     -12.8296      1.00000
    172     -12.6165      1.00000
    173     -12.4848      1.00000
    174     -12.3053      1.00000
    175     -12.0833      1.00000
    176     -11.9289      1.00000
    177     -11.6115      1.00000
    178     -11.5054      1.00000
    179     -11.3691      1.00000
    180     -11.3113      1.00000
    181     -11.0355      1.00000
    182     -10.8947      1.00000
    183     -10.8202      1.00000
    184     -10.6707      1.00000
    185     -10.6028      1.00000
    186     -10.4989      1.00000
    187     -10.3356      1.00000
    188     -10.2428      1.00000
    189     -10.1872      1.00000
    190     -10.0912      1.00000
    191      -9.9848      1.00000
    192      -9.8626      1.00000
    193      -9.8325      1.00000
    194      -9.6662      1.00000
    195      -9.5736      1.00000
    196      -9.5002      1.00000
    197      -9.3972      1.00000
    198      -9.3559      1.00000
    199      -9.2992      1.00000
    200      -9.1637      1.00000
    201      -9.0622      1.00000
    202      -8.9984      1.00000
    203      -8.9951      1.00000
    204      -8.9472      1.00000
    205      -8.8728      1.00000
    206      -8.8562      1.00000
    207      -8.8278      1.00000
    208      -8.7800      1.00000
    209      -8.7107      1.00000
    210      -8.6677      1.00000
    211      -8.6504      1.00000
    212      -8.5288      1.00000
    213      -8.4849      1.00000
    214      -8.4507      1.00000
    215      -8.3316      1.00000
    216      -8.2579      1.00000
    217      -8.2447      1.00000
    218      -8.1357      1.00000
    219      -8.0391      1.00000
    220      -8.0176      1.00000
    221      -7.9482      1.00000
    222      -7.8164      1.00000
    223      -7.7617      1.00000
    224      -7.6994      1.00000
    225      -7.6866      1.00000
    226      -7.6436      1.00000
    227      -7.5950      1.00000
    228      -7.5330      1.00000
    229      -7.4801      1.00000
    230      -7.4399      1.00000
    231      -7.4053      1.00000
    232      -7.3866      1.00000
    233      -7.3369      1.00000
    234      -7.2844      1.00000
    235      -7.0909      1.00000
    236      -7.0229      1.00000
    237      -6.9624      1.00000
    238      -6.9150      1.00000
    239      -6.8581      1.00000
    240      -6.7694      1.00000
    241      -6.7160      1.00000
    242      -6.6645      1.00000
    243      -6.6056      1.00000
    244      -6.5824      1.00000
    245      -6.5211      1.00000
    246      -6.5110      1.00000
    247      -6.4486      1.00000
    248      -6.4209      1.00000
    249      -6.3792      1.00000
    250      -6.3227      1.00000
    251      -6.2888      1.00000
    252      -6.2752      1.00000
    253      -6.2357      1.00000
    254      -6.2176      1.00000
    255      -6.2027      1.00000
    256      -6.1627      1.00000
    257      -6.1328      1.00000
    258      -6.1107      1.00000
    259      -6.0657      1.00000
    260      -6.0274      1.00000
    261      -6.0133      1.00000
    262      -5.9920      1.00000
    263      -5.9551      1.00000
    264      -5.9260      1.00000
    265      -5.9109      1.00000
    266      -5.8734      1.00000
    267      -5.8625      1.00000
    268      -5.8207      1.00000
    269      -5.8127      1.00000
    270      -5.8048      1.00000
    271      -5.7774      1.00000
    272      -5.7349      1.00000
    273      -5.6933      1.00000
    274      -5.6419      1.00000
    275      -5.6258      1.00000
    276      -5.6017      1.00000
    277      -5.6009      1.00000
    278      -5.5905      1.00000
    279      -5.5716      1.00000
    280      -5.5328      1.00000
    281      -5.5141      1.00000
    282      -5.4846      1.00000
    283      -5.4478      1.00000
    284      -5.4297      1.00000
    285      -5.4123      1.00000
    286      -5.3776      1.00000
    287      -5.3511      1.00000
    288      -5.3341      1.00000
    289      -5.3121      1.00000
    290      -5.2941      1.00000
    291      -5.2468      1.00000
    292      -5.2305      1.00000
    293      -5.2156      1.00000
    294      -5.1738      1.00000
    295      -5.1286      1.00000
    296      -5.0977      1.00000
    297      -5.0618      1.00000
    298      -5.0395      1.00000
    299      -5.0171      1.00000
    300      -4.9804      1.00000
    301      -4.9171      1.00000
    302      -4.8936      1.00000
    303      -4.8391      1.00000
    304      -4.8035      1.00000
    305      -4.7571      1.00000
    306      -4.7293      1.00000
    307      -4.6935      1.00000
    308      -4.6631      1.00000
    309      -4.6211      1.00000
    310      -4.5851      1.00000
    311      -4.5576      1.00000
    312      -4.5212      1.00000
    313      -4.4646      1.00000
    314      -4.4643      1.00000
    315      -4.3828      1.00000
    316      -4.3652      1.00000
    317      -4.3236      1.00000
    318      -4.3075      1.00000
    319      -4.2620      1.00000
    320      -4.2517      1.00000
    321      -4.2317      1.00000
    322      -4.2215      1.00000
    323      -4.1240      1.00000
    324      -4.0649      1.00000
    325      -4.0604      1.00000
    326      -4.0340      1.00000
    327      -4.0173      1.00000
    328      -3.9519      1.00000
    329      -3.9219      1.00000
    330      -3.9071      1.00000
    331      -3.8973      1.00000
    332      -3.8747      1.00000
    333      -3.8448      1.00000
    334      -3.8061      1.00000
    335      -3.7545      1.00000
    336      -3.7444      1.00000
    337      -3.7211      1.00000
    338      -3.7148      1.00000
    339      -3.7042      1.00000
    340      -3.6610      1.00000
    341      -3.6479      1.00000
    342      -3.5890      1.00000
    343      -3.5485      1.00000
    344      -3.5332      1.00000
    345      -3.4547      1.00000
    346      -3.3695      1.00000
    347      -3.3287      1.00000
    348      -3.3031      1.00000
    349      -3.2724      1.00000
    350      -3.2370      1.00000
    351      -3.2174      1.00000
    352      -3.1718      1.00000
    353      -3.1625      1.00000
    354      -3.0808      1.00000
    355      -3.0563      1.00000
    356      -3.0046      1.00000
    357      -2.9417      1.00000
    358      -2.9269      1.00000
    359      -2.8913      1.00000
    360      -2.8490      1.00000
    361      -2.8253      1.00000
    362      -2.7935      1.00000
    363      -2.7602      1.00000
    364      -2.6963      1.00000
    365      -2.6299      1.00000
    366      -2.5364      1.00000
    367      -2.5055      1.00000
    368      -2.4268      1.00000
    369      -2.3641      1.00000
    370      -2.2947      1.00000
    371      -2.1902      1.00000
    372      -1.9182      1.00000
    373      -1.8232      1.00000
    374      -1.8217      1.00000
    375      -1.7147      1.00000
    376      -1.6626      1.00000
    377      -1.5288      1.00000
    378      -1.4900      1.00000
    379      -1.3618      1.00000
    380      -1.1103      1.00000
    381       0.0616      1.00000
    382       0.0688      1.00000
    383       0.0839      1.00000
    384       0.0975      1.00000
    385       0.3505      1.00000
    386       2.3709      0.00000
    387       3.2387      0.00000
    388       4.1390      0.00000
    389       4.2185      0.00000
    390       4.4413      0.00000
    391       4.5304      0.00000
    392       4.6475      0.00000
    393       4.8271      0.00000
    394       4.8537      0.00000
    395       5.0199      0.00000
    396       5.1734      0.00000
    397       5.2242      0.00000
    398       5.2762      0.00000
    399       5.3311      0.00000
    400       5.4385      0.00000
    401       5.4905      0.00000
    402       5.5022      0.00000
    403       5.6202      0.00000
    404       5.6534      0.00000
    405       5.7158      0.00000
    406       5.7857      0.00000
    407       5.7958      0.00000
    408       5.8171      0.00000
    409       5.9790      0.00000
    410       5.9922      0.00000
    411       6.0187      0.00000
    412       6.0466      0.00000
    413       6.0850      0.00000
    414       6.1483      0.00000
    415       6.1620      0.00000
    416       6.2208      0.00000
    417       6.2797      0.00000
    418       6.3133      0.00000
    419       6.3889      0.00000
    420       6.4248      0.00000
    421       6.4424      0.00000
    422       6.5359      0.00000
    423       6.5450      0.00000
    424       6.5919      0.00000
    425       6.6545      0.00000
    426       6.7228      0.00000
    427       6.7724      0.00000
    428       6.7953      0.00000
    429       6.8193      0.00000
    430       6.8948      0.00000
    431       6.9290      0.00000
    432       6.9447      0.00000
    433       6.9982      0.00000
    434       7.0458      0.00000
    435       7.0531      0.00000
    436       7.0801      0.00000
    437       7.1199      0.00000
    438       7.1755      0.00000
    439       7.1981      0.00000
    440       7.2319      0.00000
    441       7.2573      0.00000
    442       7.2933      0.00000
    443       7.3281      0.00000
    444       7.3645      0.00000
    445       7.4164      0.00000
    446       7.4539      0.00000
    447       7.4614      0.00000
    448       7.4827      0.00000
    449       7.5103      0.00000
    450       7.5432      0.00000
    451       7.5891      0.00000
    452       7.5929      0.00000
    453       7.6376      0.00000
    454       7.6512      0.00000
    455       7.6892      0.00000
    456       7.7147      0.00000
    457       7.7510      0.00000
    458       7.7743      0.00000
    459       7.7966      0.00000
    460       7.8055      0.00000
    461       7.8327      0.00000
    462       7.8552      0.00000
    463       7.8975      0.00000
    464       7.9362      0.00000
    465       7.9721      0.00000
    466       8.0005      0.00000
    467       8.0114      0.00000
    468       8.0363      0.00000
    469       8.0933      0.00000
    470       8.1158      0.00000
    471       8.1293      0.00000
    472       8.1431      0.00000
    473       8.1780      0.00000
    474       8.2125      0.00000
    475       8.2216      0.00000
    476       8.2627      0.00000
    477       8.2829      0.00000
    478       8.3386      0.00000
    479       8.3672      0.00000
    480       8.3770      0.00000
    481       8.4153      0.00000
    482       8.4391      0.00000
    483       8.4945      0.00000
    484       8.5283      0.00000
    485       8.5584      0.00000
    486       8.5788      0.00000
    487       8.6023      0.00000
    488       8.6144      0.00000
    489       8.6363      0.00000
    490       8.6851      0.00000
    491       8.7160      0.00000
    492       8.7553      0.00000
    493       8.7986      0.00000
    494       8.8562      0.00000
    495       8.8849      0.00000
    496       8.9089      0.00000
    497       8.9481      0.00000
    498       8.9893      0.00000
    499       8.9981      0.00000
    500       9.0546      0.00000
    501       9.0876      0.00000
    502       9.1169      0.00000
    503       9.1344      0.00000
    504       9.2001      0.00000
    505       9.2583      0.00000
    506       9.2685      0.00000
    507       9.3050      0.00000
    508       9.3257      0.00000
    509       9.3616      0.00000
    510       9.4439      0.00000
    511       9.4541      0.00000
    512       9.4884      0.00000
    513       9.5085      0.00000
    514       9.5275      0.00000
    515       9.5856      0.00000
    516       9.6117      0.00000
    517       9.6655      0.00000
    518       9.6895      0.00000
    519       9.7269      0.00000
    520       9.7743      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
-79.965  15.974 -16.257  -0.003   0.007  -0.010  -0.002   0.007
 15.974   3.731  -6.565  -0.001  -0.010   0.002  -0.002  -0.011
-16.257  -6.565  15.479   0.001   0.013  -0.003  -0.003   0.004
 -0.003  -0.001   0.001 -72.968   0.003  -0.013 -63.624   0.004
  0.007  -0.010   0.013   0.003 -72.937  -0.004   0.004 -63.594
 -0.010   0.002  -0.003  -0.013  -0.004 -72.981  -0.011  -0.003
 -0.002  -0.002  -0.003 -63.624   0.004  -0.011 -55.529   0.004
  0.007  -0.011   0.004   0.004 -63.594  -0.003   0.004 -55.502
 -0.008   0.001  -0.004  -0.011  -0.003 -63.635  -0.009  -0.002
  0.011   0.006  -0.029   8.754  -0.008  -0.009   5.164  -0.010
  0.046   0.020  -0.063  -0.008   8.749  -0.006  -0.010   5.141
 -0.002   0.002  -0.013  -0.009  -0.006   8.748  -0.008  -0.004
 -0.014   0.004  -0.007  -0.006  -0.002   0.001  -0.005  -0.002
  0.005   0.004  -0.000   0.017   0.002  -0.002   0.014   0.001
  0.029   0.004   0.046  -0.001   0.019   0.003  -0.001   0.011
 -0.004   0.002  -0.012  -0.002  -0.005   0.015  -0.002  -0.004
 -0.007   0.001  -0.002  -0.002  -0.001  -0.005  -0.002  -0.001
  0.014  -0.003   0.002   0.004   0.000  -0.003   0.003   0.000
  0.007  -0.001  -0.021  -0.014  -0.007   0.000  -0.016  -0.007
  0.013   0.011  -0.105  -0.001  -0.045   0.000   0.000  -0.038
  0.002  -0.004   0.012   0.000   0.007  -0.014   0.000   0.005
  0.006  -0.001   0.002   0.002   0.000   0.003   0.004   0.000
 -0.013   0.001  -0.002  -0.001   0.001   0.008   0.000   0.002
 -0.016  -0.009   0.007   0.019   0.012   0.001   0.018   0.013
 -0.038  -0.045   0.022   0.000   0.067  -0.004   0.000   0.067
 -0.002   0.005  -0.000   0.001  -0.008   0.020   0.002  -0.007
 -0.005   0.001  -0.002  -0.004   0.001   0.000  -0.004   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.000   0.002   0.000   0.001   0.003   0.001   0.001
 -0.002  -0.000   0.008   0.010   0.004   0.001   0.006   0.003
 -0.011  -0.001   0.033  -0.002   0.003   0.002  -0.002  -0.000
  0.002   0.000  -0.007   0.001   0.004   0.010   0.001   0.003
 -0.000  -0.000   0.001  -0.003  -0.001  -0.001  -0.002  -0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000  -0.000
  0.002   0.001  -0.001   0.002   0.000   0.005   0.002   0.000
  0.003   0.002   0.000   0.002  -0.003  -0.006   0.002  -0.003
  0.002   0.003   0.003  -0.029  -0.002  -0.006  -0.030  -0.004
  0.010   0.014   0.004   0.007   0.026  -0.011   0.007   0.015
 -0.003  -0.003   0.001  -0.006  -0.017  -0.030  -0.005  -0.014
  0.001   0.001  -0.001   0.006   0.003   0.004   0.006   0.002
 -0.000   0.000  -0.000  -0.006   0.001   0.003  -0.005   0.001
 pseudopotential strength for first ion, spin component:           2
-79.932  15.942 -16.260  -0.003  -0.017  -0.005  -0.003  -0.017
 15.942   3.753  -6.498  -0.002   0.003  -0.001  -0.002   0.004
-16.260  -6.498  15.869  -0.006  -0.046   0.002  -0.004  -0.027
 -0.003  -0.002  -0.006 -72.885   0.002  -0.000 -63.563   0.003
 -0.017   0.003  -0.046   0.002 -72.893   0.001   0.003 -63.548
 -0.005  -0.001   0.002  -0.000   0.001 -72.884  -0.001  -0.001
 -0.003  -0.002  -0.004 -63.563   0.003  -0.001 -55.481   0.004
 -0.017   0.004  -0.027   0.003 -63.548  -0.001   0.004 -55.453
 -0.004  -0.002   0.000  -0.001  -0.001 -63.562  -0.001  -0.003
  0.004   0.004  -0.000   8.825  -0.016   0.006   5.242  -0.018
 -0.025  -0.002   0.056  -0.016   8.620   0.020  -0.018   5.013
  0.006   0.004  -0.012   0.006   0.020   8.829   0.006   0.022
  0.000  -0.003   0.005  -0.003  -0.001   0.003  -0.004  -0.001
  0.003   0.008  -0.008   0.017  -0.001  -0.001   0.018  -0.001
  0.004   0.063  -0.071  -0.005  -0.009   0.005  -0.005  -0.006
 -0.000  -0.011   0.013  -0.001   0.001   0.016  -0.001   0.001
  0.001  -0.001   0.001  -0.005  -0.001  -0.003  -0.005  -0.001
 -0.003   0.001   0.002  -0.000  -0.001  -0.004  -0.001  -0.000
  0.011  -0.004  -0.024  -0.005  -0.002  -0.001  -0.002  -0.002
  0.095  -0.031  -0.148   0.004   0.010  -0.001   0.003   0.008
 -0.016   0.005   0.022  -0.001  -0.002  -0.005  -0.000  -0.002
 -0.001   0.000   0.000   0.004  -0.000  -0.000   0.004  -0.000
  0.007   0.003  -0.000   0.005   0.003   0.001   0.006   0.003
 -0.025  -0.013   0.007  -0.034  -0.003   0.003  -0.035  -0.002
 -0.184  -0.084   0.041  -0.001  -0.055  -0.002  -0.001  -0.052
  0.030   0.013  -0.006   0.003   0.007  -0.032   0.003   0.007
  0.003   0.001  -0.000   0.001   0.001   0.005   0.001   0.001
 -0.001  -0.000   0.002  -0.000   0.000  -0.001  -0.000   0.000
 -0.002  -0.000   0.005  -0.004  -0.004   0.004  -0.003  -0.003
 -0.001  -0.001   0.000   0.026   0.011  -0.001   0.019   0.007
 -0.005  -0.003  -0.002  -0.000   0.068  -0.001  -0.000   0.049
  0.001   0.001   0.000  -0.001  -0.015   0.026  -0.001  -0.011
 -0.001  -0.000   0.002  -0.004  -0.001  -0.004  -0.003  -0.000
  0.000  -0.000  -0.000   0.002   0.000  -0.001   0.001   0.000
  0.002   0.001   0.001   0.000  -0.000   0.002   0.001  -0.000
  0.003   0.003   0.001   0.003   0.010  -0.005   0.005   0.010
  0.002  -0.000   0.002  -0.021  -0.022   0.005  -0.034  -0.024
  0.010  -0.003   0.009  -0.003  -0.133   0.011  -0.002  -0.144
 -0.002   0.000  -0.002   0.005   0.033  -0.021   0.004   0.034
  0.001   0.001  -0.000   0.005   0.001   0.001   0.006   0.001
 -0.000  -0.000   0.000  -0.002  -0.001   0.001  -0.003  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000
  0.005   1.101  -0.001  -0.088  -0.131  -0.046   0.095   0.140   0.050  -0.003  -0.006  -0.001   0.009  -0.058  -0.319   0.043
  0.005  -0.001   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.088   0.000   2.040   0.121   0.008  -0.060  -0.129  -0.009   0.003   0.003   0.000  -0.024   0.022  -0.005  -0.022
 -0.001  -0.131   0.003   0.121   2.894  -0.048  -0.129  -0.971   0.052   0.003   0.026  -0.001  -0.008  -0.044  -0.136   0.002
  0.000  -0.046  -0.000   0.008  -0.048   2.034  -0.009   0.052  -0.053   0.000  -0.001   0.003  -0.035  -0.023   0.030   0.006
 -0.000   0.095  -0.000  -0.060  -0.129  -0.009   0.087   0.138   0.009  -0.002  -0.004  -0.000   0.026  -0.025   0.006   0.024
  0.001   0.140  -0.003  -0.129  -0.971   0.052   0.138   1.058  -0.055  -0.004  -0.027   0.001   0.009   0.047   0.148  -0.003
 -0.000   0.050   0.000  -0.009   0.052  -0.053   0.009  -0.055   0.079  -0.000   0.001  -0.002   0.038   0.025  -0.033  -0.007
  0.000  -0.003   0.000   0.003   0.003   0.000  -0.002  -0.004  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.001
  0.001  -0.006   0.000   0.003   0.026  -0.001  -0.004  -0.027   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.004   0.000
  0.000  -0.001  -0.000   0.000  -0.001   0.003  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.001  -0.001   0.001   0.001
  0.000   0.009   0.000  -0.024  -0.008  -0.035   0.026   0.009   0.038  -0.001  -0.000  -0.001   2.000  -0.002   0.005  -0.002
 -0.000  -0.058   0.000   0.022  -0.044  -0.023  -0.025   0.047   0.025   0.002  -0.001  -0.001  -0.002   1.997  -0.016   0.001
 -0.001  -0.319   0.000  -0.005  -0.136   0.030   0.006   0.148  -0.033  -0.000  -0.004   0.001   0.005  -0.016   1.895   0.016
  0.000   0.043   0.000  -0.022   0.002   0.006   0.024  -0.003  -0.007  -0.001   0.000   0.001  -0.002   0.001   0.016   1.999
 -0.000   0.004  -0.000   0.010  -0.001  -0.024  -0.010   0.002   0.026  -0.000  -0.000  -0.001  -0.003   0.002   0.003  -0.000
 -0.000   0.002  -0.000  -0.002  -0.002   0.000   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.009   0.001  -0.001  -0.000
 -0.000   0.007   0.000   0.006   0.009   0.001  -0.007  -0.010  -0.000   0.000   0.000   0.000   0.001  -0.011   0.001  -0.001
 -0.001   0.027   0.000   0.008   0.074  -0.004  -0.008  -0.081   0.005   0.000   0.002  -0.000  -0.001   0.001  -0.007  -0.000
  0.000  -0.002  -0.000   0.000  -0.012   0.007   0.000   0.013  -0.009   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.012
 -0.000   0.000  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   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   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000   0.001   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   0.004   0.000   0.001   0.011  -0.001  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.002   0.000   0.002  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.001   0.001
  0.000   0.002   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.007   0.001  -0.000   0.002
  0.000  -0.001  -0.000  -0.010  -0.011  -0.000   0.005   0.009   0.000  -0.000  -0.000  -0.000  -0.001  -0.005   0.000   0.001
  0.002  -0.006  -0.000  -0.003  -0.046   0.002   0.004   0.038  -0.002  -0.000  -0.001   0.000  -0.001  -0.001  -0.006  -0.001
 -0.000   0.001   0.000   0.000   0.008  -0.010   0.000  -0.007   0.005  -0.000   0.000  -0.000   0.000   0.001   0.002  -0.004
  0.000   0.000   0.000   0.001   0.001   0.001  -0.000  -0.001  -0.001   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   0.000   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   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
  0.000  -0.001  -0.000   0.000  -0.005  -0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.000   0.000   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  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000
  0.000   0.637  -0.001  -0.105  -0.483   0.003   0.114   0.527  -0.003  -0.003  -0.015   0.000  -0.019   0.019   0.255  -0.056
 -0.000  -0.001   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   0.000
  0.000  -0.105   0.000   0.023   0.072   0.004  -0.022  -0.079  -0.003   0.001   0.002   0.000   0.004  -0.071  -0.016   0.003
 -0.001  -0.483   0.001   0.072   0.331   0.002  -0.079  -0.370  -0.000   0.002   0.010   0.000   0.007  -0.021  -0.192   0.026
  0.000   0.003  -0.000   0.004   0.002   0.010  -0.003  -0.000  -0.008   0.000   0.000   0.001  -0.017  -0.003  -0.004  -0.070
 -0.000   0.114  -0.000  -0.022  -0.079  -0.003   0.021   0.086   0.003  -0.001  -0.002  -0.000  -0.005   0.077   0.018  -0.003
  0.001   0.527  -0.001  -0.079  -0.370  -0.000   0.086   0.413  -0.002  -0.002  -0.012   0.000  -0.008   0.022   0.209  -0.029
 -0.000  -0.003   0.000  -0.003  -0.000  -0.008   0.003  -0.002   0.005  -0.000   0.000  -0.000   0.018   0.004   0.004   0.076
 -0.000  -0.003   0.000   0.001   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.003  -0.000   0.000
 -0.001  -0.015   0.000   0.002   0.010   0.000  -0.002  -0.012   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.007   0.001
  0.000   0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.003
 -0.000  -0.019   0.000   0.004   0.007  -0.017  -0.005  -0.008   0.018   0.000   0.000  -0.001  -0.004  -0.001  -0.007  -0.000
  0.000   0.019  -0.000  -0.071  -0.021  -0.003   0.077   0.022   0.004  -0.003  -0.001  -0.000  -0.001  -0.006   0.008  -0.004
  0.001   0.255  -0.002  -0.016  -0.192  -0.004   0.018   0.209   0.004  -0.000  -0.007  -0.000  -0.007   0.008   0.083  -0.019
 -0.000  -0.056   0.000   0.003   0.026  -0.070  -0.003  -0.029   0.076   0.000   0.001  -0.003  -0.000  -0.004  -0.019  -0.003
 -0.000  -0.004   0.000   0.013   0.002   0.001  -0.014  -0.003  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.002   0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.001
  0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.010  -0.001   0.000
  0.001  -0.017   0.000   0.002   0.012  -0.000  -0.002  -0.012  -0.000   0.000   0.000   0.000   0.001  -0.001  -0.001   0.003
 -0.000   0.005  -0.000  -0.001  -0.003   0.001   0.001   0.004  -0.001  -0.000  -0.000   0.000   0.001   0.000   0.003   0.010
 -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   0.001   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
 -0.001  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -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   0.000  -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   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.000   0.001
  0.000   0.003  -0.000   0.005  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.008   0.002  -0.000
  0.001   0.007  -0.000  -0.001  -0.001   0.001   0.001   0.007  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.013  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.005  -0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001   0.008
 -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -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   0.000
  0.000   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   0.000  -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  -0.000  -0.000   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
 -0.000  -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  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2583: real time      0.2590
    STRESS:  cpu time      2.6009: real time      2.6079
    FORCOR:  cpu time      0.4354: real time      0.4368
    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  1006.64195  1006.64195  1006.64195
  Ewald     799.76246 -2355.94920 -4149.48755   637.25895   960.52917  -346.06463
  Hartree 23772.48204 20925.66419 19272.38081   476.80820   970.05384  -366.53953
  E(xc)   -4579.19233 -4579.13486 -4578.19620    -0.53083     0.40825    -0.26320
  Local  -39975.95018-33971.97469-30509.08112 -1110.57101 -1936.52785   711.84103
  n-local   445.82039   430.70202   417.76622     9.25366    -5.76281     1.64924
  augment  3755.96591  3755.76865  3753.72617    -1.13820     0.84373    -0.37236
  Kinetic 14774.51397 14788.40311 14786.18439   -11.14068    10.42266    -0.19067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04420     0.12118    -0.06533    -0.05991    -0.03300     0.05989
  in kB       0.03114     0.08538    -0.04603    -0.04221    -0.02325     0.04220
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2273.93
      direct lattice vectors                 reciprocal lattice vectors
    13.708486924  0.197461017  0.050541006     0.072352871  0.041246183  0.000140607
    -6.682398673 11.722510348 -0.128561827    -0.001221980  0.084618620  0.000843176
     0.052027220 -0.139114758 14.036548780    -0.000271711  0.000626514  0.071249800

  length of vectors
    13.710002151 13.494007152 14.037334554     0.083283883  0.084631643  0.071253073


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.766E+03 0.463E+03 -.108E+04   -.765E+03 -.460E+03 0.109E+04   -.767E+00 -.283E+01 -.775E+01
   -.502E+02 0.234E+03 0.161E+03   0.433E+02 -.232E+03 -.158E+03   0.688E+01 -.112E+01 -.219E+01
   0.221E+02 -.276E+03 -.922E+02   -.236E+02 0.287E+03 0.942E+02   0.148E+01 -.114E+02 -.198E+01
   -.186E+03 -.185E+03 0.126E+03   0.186E+03 0.189E+03 -.126E+03   -.708E+00 -.403E+01 -.775E+00
   0.118E+03 0.854E+02 -.314E+03   -.113E+03 -.864E+02 0.311E+03   -.477E+01 0.106E+01 0.247E+01
   -.608E+02 -.309E+03 -.219E+03   0.586E+02 0.309E+03 0.221E+03   0.220E+01 0.166E+00 -.152E+01
   -.269E+03 -.120E+03 0.212E+03   0.271E+03 0.122E+03 -.213E+03   -.179E+01 -.139E+01 0.137E+01
   -.295E+02 0.351E+03 0.293E+03   0.194E+02 -.343E+03 -.284E+03   0.101E+02 -.787E+01 -.856E+01
   0.187E+02 0.343E+03 0.254E+03   -.175E+02 -.342E+03 -.253E+03   -.123E+01 -.156E+01 -.137E+01
   -.164E+03 -.177E+03 0.228E+03   0.163E+03 0.170E+03 -.231E+03   0.849E+00 0.720E+01 0.275E+01
   0.663E+02 0.298E+03 0.193E+03   -.538E+02 -.299E+03 -.194E+03   -.125E+02 0.155E+01 0.147E+01
   -.200E+03 0.270E+02 -.175E+03   0.207E+03 -.346E+02 0.173E+03   -.788E+01 0.763E+01 0.234E+01
   0.439E+02 -.401E+03 0.117E+03   -.502E+02 0.401E+03 -.117E+03   0.637E+01 0.775E+00 0.446E+00
   0.244E+03 -.879E+02 0.324E+03   -.245E+03 0.896E+02 -.316E+03   0.892E+00 -.172E+01 -.826E+01
   -.213E+03 -.143E+03 0.185E+03   0.212E+03 0.143E+03 -.192E+03   0.866E+00 -.365E+00 0.670E+01
   -.150E+03 0.272E+03 0.323E+03   0.155E+03 -.276E+03 -.324E+03   -.493E+01 0.447E+01 0.117E+01
   -.238E+03 0.884E+02 -.163E+03   0.237E+03 -.900E+02 0.170E+03   0.698E+00 0.167E+01 -.660E+01
   -.274E+03 0.111E+03 -.283E+03   0.273E+03 -.115E+03 0.275E+03   0.477E+00 0.388E+01 0.749E+01
   0.248E+03 -.661E+02 0.204E+03   -.247E+03 0.705E+02 -.193E+03   -.685E+00 -.437E+01 -.117E+02
   0.333E+03 -.144E+03 0.136E+03   -.323E+03 0.141E+03 -.145E+03   -.108E+02 0.245E+01 0.860E+01
   -.365E+02 -.304E+03 -.204E+03   0.258E+02 0.305E+03 0.206E+03   0.106E+02 -.130E+01 -.190E+01
   0.155E+03 0.185E+03 -.159E+03   -.157E+03 -.177E+03 0.163E+03   0.257E+01 -.791E+01 -.481E+01
   0.672E+02 -.275E+03 -.366E+03   -.661E+02 0.272E+03 0.354E+03   -.100E+01 0.272E+01 0.124E+02
   0.118E+03 0.612E+02 -.844E+02   -.119E+03 -.596E+02 0.901E+02   0.191E+01 -.167E+01 -.598E+01
   0.358E+02 0.632E+02 -.146E+03   -.330E+02 -.677E+02 0.144E+03   -.297E+01 0.466E+01 0.279E+01
   -.506E+02 -.130E+03 -.110E+03   0.553E+02 0.131E+03 0.107E+03   -.481E+01 -.703E+00 0.368E+01
   0.840E+02 -.113E+03 0.899E+02   -.878E+02 0.115E+03 -.859E+02   0.400E+01 -.292E+01 -.420E+01
   0.312E+02 -.153E+03 0.143E+03   -.318E+02 0.153E+03 -.149E+03   0.594E+00 -.201E+00 0.609E+01
   -.736E+02 0.692E+02 -.953E+02   0.740E+02 -.682E+02 0.102E+03   -.459E+00 -.101E+01 -.671E+01
   -.657E+02 0.123E+03 -.136E+03   0.617E+02 -.122E+03 0.131E+03   0.421E+01 -.135E+01 0.561E+01
   -.110E+03 0.148E+03 -.395E-01   0.110E+03 -.150E+03 -.218E+01   -.402E+00 0.244E+01 0.233E+01
   0.347E+02 0.941E+02 0.390E+02   -.343E+02 -.947E+02 -.343E+02   -.494E+00 0.664E+00 -.496E+01
   -.104E+03 -.568E+02 0.736E+02   0.101E+03 0.613E+02 -.717E+02   0.308E+01 -.462E+01 -.208E+01
   -.120E+03 -.588E+02 0.117E+03   0.121E+03 0.560E+02 -.117E+03   -.778E+00 0.293E+01 -.290E-01
   0.157E+03 0.175E+02 -.789E+02   -.151E+03 -.228E+02 0.774E+02   -.594E+01 0.559E+01 0.160E+01
   0.608E+02 -.716E+02 0.114E+03   -.590E+02 0.713E+02 -.120E+03   -.193E+01 0.376E+00 0.637E+01
   0.100E+03 0.109E+03 -.363E+02   -.984E+02 -.104E+03 0.381E+02   -.163E+01 -.478E+01 -.187E+01
   -.979E+02 0.233E+03 -.958E+02   0.137E+03 -.232E+03 0.976E+02   -.390E+02 -.169E+01 -.181E+01
   -.233E+03 0.217E+03 -.980E+02   0.252E+03 -.234E+03 0.944E+02   -.186E+02 0.164E+02 0.354E+01
   0.719E+02 -.118E+03 -.276E+03   -.529E+02 0.129E+03 0.298E+03   -.190E+02 -.118E+02 -.222E+02
   -.659E+02 -.246E+03 0.324E+03   0.813E+02 0.252E+03 -.350E+03   -.154E+02 -.577E+01 0.256E+02
   0.198E+03 0.158E+02 0.259E+03   -.206E+03 0.163E+01 -.282E+03   0.748E+01 -.175E+02 0.228E+02
   0.113E+02 -.123E+03 -.346E+03   0.116E+02 0.134E+03 0.368E+03   -.229E+02 -.118E+02 -.228E+02
   -.721E+02 -.104E+03 0.282E+03   0.941E+02 0.846E+02 -.297E+03   -.221E+02 0.191E+02 0.147E+02
   0.101E+03 -.131E+03 -.148E+03   -.714E+02 0.150E+03 0.152E+03   -.295E+02 -.181E+02 -.390E+01
   0.253E+03 -.215E+03 0.195E+03   -.274E+03 0.232E+03 -.196E+03   0.202E+02 -.170E+02 0.112E+01
   0.179E+03 -.187E+03 0.125E+03   -.193E+03 0.208E+03 -.123E+03   0.142E+02 -.213E+02 -.180E+01
   -.207E+03 -.774E+02 -.356E+03   0.211E+03 0.637E+02 0.382E+03   -.352E+01 0.137E+02 -.257E+02
   -.147E+03 -.153E+03 0.362E+03   0.167E+03 0.137E+03 -.383E+03   -.195E+02 0.164E+02 0.206E+02
   0.644E+02 0.101E+03 -.298E+03   -.836E+02 -.830E+02 0.319E+03   0.192E+02 -.180E+02 -.215E+02
   -.590E+02 0.117E+03 0.248E+03   0.340E+02 -.129E+03 -.266E+03   0.251E+02 0.117E+02 0.182E+02
   0.119E+03 0.142E+03 -.414E+03   -.139E+03 -.131E+03 0.443E+03   0.198E+02 -.113E+02 -.293E+02
   -.785E+02 0.350E+02 0.180E+03   0.575E+02 -.386E+02 -.184E+03   0.211E+02 0.369E+01 0.464E+01
   0.788E+02 0.148E+03 0.269E+02   -.940E+02 -.135E+03 -.132E+02   0.153E+02 -.126E+02 -.138E+02
   0.104E+03 0.149E+03 0.440E+03   -.108E+03 -.156E+03 -.465E+03   0.412E+01 0.767E+01 0.247E+02
   -.107E+03 -.845E+02 -.213E+03   0.104E+03 0.830E+02 0.235E+03   0.304E+01 0.158E+01 -.219E+02
   -.833E+02 -.162E+03 -.139E+03   0.801E+02 0.165E+03 0.151E+03   0.321E+01 -.239E+01 -.121E+02
   0.341E+03 0.904E+02 0.171E+03   -.365E+03 -.119E+03 -.175E+03   0.231E+02 0.291E+02 0.443E+01
   -.473E+02 0.466E+03 -.946E+01   0.642E+02 -.494E+03 0.163E+02   -.169E+02 0.281E+02 -.693E+01
   -.341E+03 -.271E+03 0.165E+02   0.351E+03 0.298E+03 -.959E+01   -.100E+02 -.270E+02 -.691E+01
   0.285E+03 0.555E+02 0.331E+02   -.311E+03 -.788E+02 -.308E+02   0.265E+02 0.234E+02 -.231E+01
   -.161E+03 0.316E+03 0.811E+02   0.196E+03 -.330E+03 -.785E+02   -.349E+02 0.143E+02 -.260E+01
   0.389E+03 -.137E+03 -.986E+02   -.414E+03 0.126E+03 0.124E+03   0.247E+02 0.103E+02 -.258E+02
   -.184E+03 0.456E+03 0.119E+02   0.207E+03 -.475E+03 0.525E+01   -.239E+02 0.189E+02 -.172E+02
   0.914E+02 -.379E+03 0.290E+02   -.115E+03 0.393E+03 -.505E+02   0.240E+02 -.138E+02 0.216E+02
   -.392E+03 0.708E+02 0.258E+02   0.419E+03 -.593E+02 -.395E+02   -.273E+02 -.115E+02 0.137E+02
   0.185E+03 -.468E+03 0.160E+02   -.221E+03 0.481E+03 -.168E+02   0.356E+02 -.132E+02 0.737E+00
   0.675E+02 -.358E+03 0.731E+02   -.932E+02 0.376E+03 -.905E+02   0.257E+02 -.177E+02 0.174E+02
   -.347E+03 -.272E+03 -.242E+03   0.363E+03 0.290E+03 0.259E+03   -.154E+02 -.184E+02 -.169E+02
   -.369E+03 0.300E+02 -.753E+02   0.397E+03 -.105E+02 0.665E+02   -.283E+02 -.195E+02 0.884E+01
   0.303E+03 0.199E+03 -.117E+03   -.310E+03 -.229E+03 0.106E+03   0.713E+01 0.295E+02 0.110E+02
   0.963E+02 0.203E+03 0.157E+03   -.971E+02 -.207E+03 -.167E+03   0.827E+00 0.469E+01 0.106E+02
   0.519E+02 0.214E+03 0.150E+03   -.733E+02 -.207E+03 -.145E+03   0.215E+02 -.726E+01 -.498E+01
   -.393E+02 -.288E+03 -.165E+03   0.484E+02 0.297E+03 0.174E+03   -.911E+01 -.821E+01 -.881E+01
   -.839E+02 -.336E+03 -.370E+03   0.859E+02 0.351E+03 0.389E+03   -.203E+01 -.154E+02 -.189E+02
   0.197E+03 0.173E+03 -.306E+03   -.225E+03 -.156E+03 0.328E+03   0.282E+02 -.167E+02 -.220E+02
   -.115E+03 0.144E+03 0.303E+03   0.103E+03 -.152E+03 -.332E+03   0.125E+02 0.828E+01 0.287E+02
   -.510E+02 -.230E+03 0.370E+03   0.579E+02 0.229E+03 -.401E+03   -.685E+01 0.874E+00 0.309E+02
   -.173E+02 0.205E+03 -.466E+03   0.968E+01 -.205E+03 0.497E+03   0.763E+01 0.433E-01 -.309E+02
   0.758E+02 0.410E+03 0.295E+03   -.772E+02 -.430E+03 -.306E+03   0.135E+01 0.196E+02 0.112E+02
   0.193E+03 0.113E+03 -.260E+03   -.208E+03 -.123E+03 0.291E+03   0.148E+02 0.959E+01 -.312E+02
   -.117E+03 -.125E+03 0.383E+03   0.132E+03 0.104E+03 -.409E+03   -.152E+02 0.214E+02 0.256E+02
   -.341E+03 -.820E+02 0.449E+03   0.360E+03 0.824E+02 -.473E+03   -.184E+02 -.401E+00 0.241E+02
   0.236E+02 -.174E+03 -.401E+03   0.120E+01 0.180E+03 0.429E+03   -.248E+02 -.632E+01 -.281E+02
   0.550E+02 0.317E+03 0.464E+03   -.618E+02 -.332E+03 -.488E+03   0.684E+01 0.146E+02 0.238E+02
   0.145E+03 -.301E+02 0.281E+03   -.135E+03 0.527E+02 -.297E+03   -.101E+02 -.227E+02 0.167E+02
   -.132E+03 -.379E+01 -.321E+03   0.122E+03 -.160E+02 0.341E+03   0.985E+01 0.198E+02 -.206E+02
   0.204E+03 -.958E+02 0.345E+03   -.201E+03 0.122E+03 -.366E+03   -.266E+01 -.258E+02 0.210E+02
   0.704E+02 0.439E+02 0.329E+03   -.514E+02 -.244E+02 -.342E+03   -.190E+02 -.195E+02 0.128E+02
   -.897E+02 0.535E+02 -.248E+03   0.728E+02 -.732E+02 0.266E+03   0.169E+02 0.197E+02 -.184E+02
   -.212E+03 0.935E+02 -.313E+03   0.211E+03 -.120E+03 0.328E+03   0.705E+00 0.269E+02 -.144E+02
   0.345E+03 -.371E+03 0.163E+03   -.366E+03 0.388E+03 -.172E+03   0.207E+02 -.171E+02 0.820E+01
   0.184E+03 -.434E+03 0.484E+02   -.192E+03 0.456E+03 -.513E+02   0.806E+01 -.219E+02 0.292E+01
   0.641E+02 0.191E+03 -.199E+03   -.595E+02 -.194E+03 0.194E+03   -.456E+01 0.276E+01 0.496E+01
   -.215E+03 0.755E+00 -.210E+03   0.221E+03 -.119E+01 0.206E+03   -.596E+01 0.446E+00 0.405E+01
   -.112E+02 0.151E+03 -.987E+02   0.887E+01 -.146E+03 0.728E+02   0.236E+01 -.466E+01 0.260E+02
   0.309E+03 0.238E+03 -.659E+02   -.330E+03 -.253E+03 0.440E+02   0.218E+02 0.150E+02 0.220E+02
   -.304E+03 -.368E+02 0.237E+02   0.318E+03 0.480E+02 -.504E+02   -.141E+02 -.113E+02 0.267E+02
   -.309E+03 -.437E+02 -.551E+02   0.325E+03 0.570E+02 0.266E+02   -.162E+02 -.134E+02 0.286E+02
   0.128E+03 -.253E+03 -.621E+02   -.136E+03 0.262E+03 0.347E+02   0.772E+01 -.884E+01 0.275E+02
   0.326E+03 0.384E+02 0.231E+02   -.343E+03 -.502E+02 0.494E+01   0.171E+02 0.119E+02 -.281E+02
   -.117E+03 0.239E+03 0.215E+00   0.123E+03 -.250E+03 0.274E+02   -.561E+01 0.115E+02 -.276E+02
   0.119E+03 -.150E+03 0.179E+03   -.121E+03 0.155E+03 -.176E+03   0.183E+01 -.544E+01 -.367E+01
   0.306E+03 0.399E+02 0.364E+02   -.336E+03 -.496E+02 -.416E+02   0.303E+02 0.972E+01 0.518E+01
   -.311E+03 0.382E+03 -.631E+02   0.326E+03 -.401E+03 0.704E+02   -.158E+02 0.188E+02 -.727E+01
   -.174E+03 0.472E+03 -.660E+02   0.181E+03 -.495E+03 0.719E+02   -.645E+01 0.237E+02 -.599E+01
   -.188E+03 -.193E+03 0.655E+02   0.200E+03 0.194E+03 -.403E+02   -.120E+02 -.141E+01 -.253E+02
   -.268E+03 -.277E+03 0.164E+03   0.288E+03 0.290E+03 -.144E+03   -.207E+02 -.128E+02 -.200E+02
   0.450E+02 -.180E+02 -.115E+03   -.543E+02 0.722E+01 0.119E+03   0.936E+01 0.108E+02 -.323E+01
 -----------------------------------------------------------------------------------------------
   0.518E+01 0.903E+01 0.705E+01   0.113E-11 -.180E-12 0.107E-11   -.426E+01 -.867E+01 -.755E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.99202      1.50310      4.34210        -0.011456     -0.010909     -0.006818
     -1.38488      5.18205      7.61729         0.024201      0.005573     -0.004539
     12.13455      2.88565      1.45047         0.004515     -0.009143      0.012846
      3.11287      7.80697      7.75624        -0.020878     -0.016024     -0.011602
      3.95590      3.93805      6.14476        -0.035182      0.007878      0.012892
     -1.29420     10.41978     10.76961         0.015381      0.000310     -0.001126
      8.45772      6.69212      3.08560        -0.012238     -0.028364     -0.026161
      8.35936      1.47461      3.09570         0.010989     -0.021050      0.008003
      8.58925      9.01212     12.66722        -0.008056      0.010276     -0.014726
     -3.80277     11.45425     12.55209        -0.002323      0.005625     -0.003761
      5.52956      8.81130     12.50416         0.000845     -0.001627     -0.008777
      8.50622      9.23630      1.65651         0.004968      0.009203      0.013935
      1.62751      2.83645      1.54229         0.005486     -0.002747     -0.002572
     -1.40095      2.60525     12.46446         0.007927     -0.012342     -0.004584
      9.84818      4.15710      3.21695        -0.000544      0.005323      0.013462
      5.40675      1.36909      2.95885         0.003592     -0.012840     -0.030195
      1.63985      5.07610     10.86931         0.000870      0.005307     -0.007099
      8.56303      1.25542      6.13268         0.015811     -0.011162     -0.002766
     -1.38147     10.55040      7.70877         0.005354     -0.007999     -0.004326
      5.47418      6.77336      3.08764        -0.007122      0.000429     -0.005208
      1.73373     10.56559     10.87305        -0.002226     -0.025392      0.014522
     -2.72581      7.81803     10.68433        -0.008194      0.001510      0.003366
      8.47952      6.49169      6.27555         0.013531     -0.001069      0.002621
     -1.44064      5.05981     10.78198        -0.002653      0.000658      0.003493
      5.49198      1.40149      6.19974        -0.002489     -0.017742     -0.012646
      5.45915      6.56785      6.34520         0.011714     -0.010292      0.027181
     -2.91030      7.76266      7.53583         0.026511      0.019247     -0.019322
      3.88132      4.12868      2.98415         0.008613     -0.017824     -0.018051
      3.14953      7.79426     10.93244        -0.012944     -0.028182     -0.000626
     10.08064      4.01467      6.35677         0.000628     -0.004476      0.010442
      2.96635      0.09194      1.79541        -0.005782     -0.008660      0.007391
      1.62863      5.15141      7.62481         0.010888      0.001240     -0.021091
      1.75286     10.43763      7.66261         0.001623      0.001110      0.017152
      1.84619      2.58055     12.50378        -0.005233      0.006006     -0.009468
      5.27629      9.28509      1.51372        -0.010592      0.011111      0.007039
      4.21433     11.67502     12.24596         0.029753      0.016823      0.017596
     10.75204      0.27009      1.35382         0.031914      0.017011      0.006095
     11.99239      1.13369      1.39536         0.000876     -0.003232     -0.000093
     -1.31284      8.79142     10.58740        -0.000724     -0.008737     -0.007134
     -0.02023      5.29303     11.27957         0.010849     -0.001309      0.002842
     -1.87326      6.61766      7.06935        -0.015846      0.005964     -0.014910
      2.12378      6.57837      7.25752         0.009107      0.018003      0.000183
      6.91409      1.62818      6.69928        -0.002873      0.004177      0.002686
      5.03928     10.44246     12.00864         0.000011      0.006676     -0.007355
      6.71437      9.67930      1.63140         0.025222      0.001053      0.007678
     -5.18655     10.44144     12.57544        -0.002344      0.000142     -0.001941
      8.51639      3.04646      3.22263         0.005052      0.037748     -0.003700
      4.84789      5.18166      6.74800         0.000287     -0.010732      0.012656
      4.73232      2.96710      2.51778        -0.005611      0.023894     -0.014186
      2.35200      8.98645     11.38059        -0.009119      0.009808      0.017255
      0.31256     10.21397      7.27410        -0.035729     -0.001686     -0.005747
      9.15598      5.03132      7.03210         0.003509     -0.001375      0.014698
      0.32225      2.52664     12.38815        -0.002868     -0.005483     -0.001771
      2.14470      1.33160      2.31723         0.003439     -0.012301      0.008102
      6.98693      6.54965      2.38918         0.000285      0.005808      0.004380
     11.20907      3.29356      2.64173         0.016775     -0.004292     -0.001438
     -2.40482     10.89072     11.79785        -0.010035      0.001033      0.009564
     -1.93071      3.67987     11.16944         0.002475     -0.011545     -0.005726
     -2.22407      3.92714      7.05925        -0.010544     -0.005647     -0.005723
      4.57249      7.60486      7.10725         0.001517      0.000986      0.008577
      4.86643      0.13608      6.72927         0.003721      0.007439     -0.020545
      4.56325      7.78923     11.43759        -0.002264     -0.006530      0.004353
      4.77804      8.31369      2.56703         0.002608     -0.009027      0.016161
      4.29384      0.10399      2.55633         0.011513     -0.003410     -0.005693
     -4.15382      7.59996      6.68199        -0.009122     -0.000024     -0.007554
      2.36074      3.72634     11.61104         0.000151     -0.012225     -0.001109
      2.43734      4.03289      2.55004         0.005181      0.009867      0.002174
      2.92537     11.71161     11.46651        -0.021683      0.000508     -0.012318
      8.88785      8.23237      2.98298         0.002550      0.011348      0.007368
      2.40115     11.61438      6.97985        -0.007006      0.003999      0.010772
      2.46457      4.14131      6.82492         0.015910     -0.006653     -0.017116
     -4.09620      8.27966     11.51299        -0.001684     -0.001540      0.001820
      9.55001      0.82109      2.04965        -0.016886      0.029573      0.026533
     -0.04149      2.94927      1.65882         0.000689      0.013520      0.013437
      0.15949     10.88792     11.30893        -0.009932     -0.004724      0.010182
     -2.35951      6.15053     11.21074        -0.002736      0.004265      0.001218
      0.19090      5.02047      7.10142        -0.046696      0.000989     -0.005573
      2.52436      9.15393      7.13245         0.011771     -0.005854     -0.002082
      4.62048      2.61155      6.75752        -0.008094     -0.008807      0.009728
      7.12663      8.41401     12.31086        -0.013609     -0.003590      0.004112
      4.38546     10.60710      1.86135         0.008388      0.012365      0.005405
      2.45971      1.30645     11.99752         0.002482     -0.013424     -0.019582
      9.53029      5.66173      2.48860        -0.013553      0.035224     -0.003843
      6.82915      6.68709      6.94173         0.000655     -0.001921      0.005672
      6.98396      1.05409      2.40747        -0.001805     -0.002778     -0.011110
     -2.23274      9.07904      7.23571        -0.013752     -0.016968      0.001225
      2.46083      6.51024     11.31087         0.010154      0.006334      0.005053
      4.41633      5.47758      2.58730         0.013496      0.007577     -0.003906
     11.69541      1.19825     12.15407        -0.013441     -0.010082     -0.005019
     -4.51396     10.59703      2.02696         0.012487      0.007544      0.008573
      9.60136      2.59656      6.59553        -0.001189      0.015602      0.010080
     11.69006      3.21546     14.04363         0.008064      0.019646     -0.018781
     -1.54856     11.06908      9.29708         0.011061      0.001291     -0.008824
     -1.32138      5.07758      9.20762         0.009777      0.012539     -0.023695
      3.22342      7.79075      9.34488        -0.009035      0.005046      0.009032
      5.42280      1.50756      4.70462         0.001841      0.000149      0.009818
      4.83812      8.86502      0.12238         0.004335      0.007155      0.005619
      3.22093      0.29678      0.32459         0.006446      0.000400     -0.000140
     10.36285      4.36375      4.93219        -0.007111     -0.003330     -0.001058
      5.29314      6.80185      4.87685        -0.002267      0.004899     -0.036505
     -3.20847      7.49523      8.98073         0.001475     -0.013267      0.028656
      1.74344      4.90770      9.09321        -0.008286      0.001050      0.035282
      3.89208      4.12838      4.57325         0.004770     -0.012106      0.006721
      3.69290     11.59993     13.78034         0.009950     -0.002921     -0.001038
     -4.75233      8.48545      0.06704         0.002482     -0.007843      0.027501
      8.62148      0.75322      4.50842        -0.003560      0.022550     -0.046780
      2.00428     10.48420      9.14433        -0.014586     -0.007478     -0.020383
      2.25017      2.89846     13.94639         0.002332     -0.003333     -0.003774
      8.20156      6.28108      4.64344        -0.006905     -0.008800      0.028464
 -----------------------------------------------------------------------------------
    total drift:                                0.919748      0.362307     -0.497510


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.13396017 eV

  energy  without entropy=    -1003.13396017  energy(sigma->0) =    -1003.13396017
 
 d Force = 0.4845800E-03[ 0.381E-03, 0.589E-03]  d Energy = 0.5145037E-03-0.299E-04
 d Force = 0.2629780E+01[ 0.263E+01, 0.263E+01]  d Ewald  = 0.2898140E+01-0.268E+00


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


    POTLOK:  cpu time      2.5679: real time      2.5747


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


 stress matrix after NEB project (eV)
      0.04420     -0.05920      0.05989
     -0.05991      0.12118     -0.03520
      0.05945     -0.03300     -0.06533
  FORCES: max atom, RMS     0.052053    0.021679
  FORCE total and by dimension    0.226333    0.046780
  Stress total and by dimension    0.193523    0.121181
 Conjugate gradient step on ions:
 trial-energy change:   -0.000515  1 .order   -0.000485   -0.000585   -0.000384
  (g-gl).g = 0.435E-02      g.g   = 0.403E-02  gl.gl    = 0.290E-02
 g(Force)  = 0.396E-02   g(Stress)= 0.675E-04 ortho     =-0.298E-03
 gamma     =   1.49821
 trial     =   0.16318
 opt step  =   0.28497  (harmonic =   0.47511) maximal distance =0.00106027
 next E    = -1003.134116   (d E  =  -0.00067)


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


    WAVPRE:  cpu time      9.3340: real time      9.8823
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      44225.66 KBytes
  max/ min on nodes  :       1692.35        957.39

    ORTHCH:  cpu time      0.1588: real time      0.1591
    POTLOK:  cpu time      2.2842: real time      2.2905
    EDDIAG:  cpu time      0.4546: real time      0.4558
     LOOP+:  cpu time    171.2035: real time    172.2105


--------------------------------------- Ionic step       12  -------------------------------------------




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


    TRIAL :  cpu time      2.4741: real time      2.4810
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4818: real time      2.4887

 eigenvalue-minimisations  :  2970
 total energy-change (2. order) : 0.2406134E-03  (-0.1487758E-01)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1543955 magnetization       0.0363634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.86433531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71025768
  PAW double counting   =     84682.34345266   -92116.38534359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.37914333
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13371957 eV

  energy without entropy =    -1003.13371957  energy(sigma->0) =    -1003.13371957


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




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


    TRIAL :  cpu time      2.8598: real time      2.8677
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.8609: real time      2.8690

 eigenvalue-minimisations  :  3410
 total energy-change (2. order) :-0.4690332E-03  (-0.4690330E-03)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1543955 magnetization       0.0363634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.86433531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71025768
  PAW double counting   =     84682.34345266   -92116.38534359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.37961236
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13418861 eV

  energy without entropy =    -1003.13418861  energy(sigma->0) =    -1003.13418861


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




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


    TRIAL :  cpu time      3.1825: real time      3.1913
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1836: real time      3.1927

 eigenvalue-minimisations  :  4020
 total energy-change (2. order) :-0.3626796E-04  (-0.3626875E-04)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1543955 magnetization       0.0363634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.86433531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71025768
  PAW double counting   =     84682.34345266   -92116.38534359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.37964863
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13422487 eV

  energy without entropy =    -1003.13422487  energy(sigma->0) =    -1003.13422487


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    TRIAL :  cpu time      2.9571: real time      2.9653
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9583: real time      2.9667

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.2952234E-05  (-0.2952784E-05)
 number of electron     770.9999716 magnetization       0.9999999
 augmentation part      164.1543955 magnetization       0.0363634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.86433531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71025768
  PAW double counting   =     84682.34345266   -92116.38534359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.37965158
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13422783 eV

  energy without entropy =    -1003.13422783  energy(sigma->0) =    -1003.13422783


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    TRIAL :  cpu time      2.8857: real time      2.8938
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1434: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      3.0301: real time      3.0390

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.3648456E-06  (-0.3637208E-06)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1537155 magnetization       0.0363426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.86433531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71025768
  PAW double counting   =     84682.34345266   -92116.38534359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.37965194
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13422819 eV

  energy without entropy =    -1003.13422819  energy(sigma->0) =    -1003.13422819


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4587
    SETDIJ:  cpu time      1.8106: real time      1.8155
    TRIAL :  cpu time      1.7931: real time      1.7984
    CORREC:  cpu time      3.1495: real time      3.1583
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.3672: real time      7.3883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4437774E-04  (-0.6458487E-05)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1533230 magnetization       0.0363321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.06689193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67394813
  PAW double counting   =     84682.91602315   -92116.97773664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.12091883
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13418381 eV

  energy without entropy =    -1003.13418381  energy(sigma->0) =    -1003.13418381


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4503: real time      0.4515
    SETDIJ:  cpu time      1.7903: real time      1.7950
    TRIAL :  cpu time      1.6887: real time      1.6938
    CORREC:  cpu time      3.0555: real time      3.0642
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.1234: real time      7.1437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7820883E-05  (-0.6872095E-05)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1538814 magnetization       0.0363433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.02552289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67348569
  PAW double counting   =     84682.69512893   -92116.70350213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.21517354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13419163 eV

  energy without entropy =    -1003.13419163  energy(sigma->0) =    -1003.13419163


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4355: real time      0.4367
    SETDIJ:  cpu time      1.7897: real time      1.7946
    TRIAL :  cpu time      1.7113: real time      1.7162
    CORREC:  cpu time      2.7051: real time      2.7124
    CHARGE:  cpu time      0.1402: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      6.7830: real time      6.8017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6810777E-05  ( 0.6531847E-05)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1539545 magnetization       0.0363531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.13498979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67801816
  PAW double counting   =     84682.78491308   -92116.84335201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.06018020
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13419844 eV

  energy without entropy =    -1003.13419844  energy(sigma->0) =    -1003.13419844


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4608: real time      0.4621
    SETDIJ:  cpu time      1.8428: real time      1.8477
    TRIAL :  cpu time      1.7086: real time      1.7137
    CORREC:  cpu time      3.1601: real time      3.1689
    CHARGE:  cpu time      0.1638: real time      0.1642
    --------------------------------------------
      LOOP:  cpu time      7.3370: real time      7.3578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1099995E-04  (-0.3079050E-05)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1541580 magnetization       0.0363570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.17181209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68060895
  PAW double counting   =     84682.65436258   -92116.70066883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.03809236
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13420944 eV

  energy without entropy =    -1003.13420944  energy(sigma->0) =    -1003.13420944


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4424: real time      0.4439
    SETDIJ:  cpu time      1.8156: real time      1.8204
    TRIAL :  cpu time      1.8365: real time      1.8419
    CORREC:  cpu time      2.6981: real time      2.7054
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      6.9308: real time      6.9503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3206951E-05  ( 0.4042934E-04)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1543713 magnetization       0.0363690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.22533390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68313833
  PAW double counting   =     84682.62625345   -92116.68343322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.97622963
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13421265 eV

  energy without entropy =    -1003.13421265  energy(sigma->0) =    -1003.13421265


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4369: real time      0.4383
    SETDIJ:  cpu time      1.7841: real time      1.7888
    TRIAL :  cpu time      1.6964: real time      1.7012
    CORREC:  cpu time      3.0596: real time      3.0682
    CHARGE:  cpu time      0.1363: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.1141: real time      7.1346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1294994E-04  (-0.6608656E-05)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1544342 magnetization       0.0363828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.31403388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68814689
  PAW double counting   =     84682.44085592   -92116.49046753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.90011930
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13422560 eV

  energy without entropy =    -1003.13422560  energy(sigma->0) =    -1003.13422560


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




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


    POTLOK:  cpu time      0.4363: real time      0.4375
    SETDIJ:  cpu time      1.7846: real time      1.7893
    TRIAL :  cpu time      1.6856: real time      1.6904
    CORREC:  cpu time      3.0985: real time      3.1073
    CHARGE:  cpu time      0.1631: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time      7.1689: real time      7.1891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7530834E-05  (-0.2656111E-05)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1545887 magnetization       0.0363986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.36175911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69105669
  PAW double counting   =     84682.30805401   -92116.34669403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.86628301
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13423313 eV

  energy without entropy =    -1003.13423313  energy(sigma->0) =    -1003.13423313


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4588: real time      0.4600
    SETDIJ:  cpu time      1.7811: real time      1.7860
    TRIAL :  cpu time      1.7124: real time      1.7174
    CORREC:  cpu time      3.1083: real time      3.1171
    CHARGE:  cpu time      0.1554: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.2170: real time      7.2378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2430228E-05  (-0.1228612E-05)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1546006 magnetization       0.0364039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.42312990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69404928
  PAW double counting   =     84682.24862175   -92116.29300689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.80216212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13423556 eV

  energy without entropy =    -1003.13423556  energy(sigma->0) =    -1003.13423556


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




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4544: real time      0.4555
    SETDIJ:  cpu time      1.8331: real time      1.8381
    TRIAL :  cpu time      1.7474: real time      1.7526
    CORREC:  cpu time      3.2427: real time      3.2518
    CHARGE:  cpu time      0.1561: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.4347: real time      7.4558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5322363E-06  (-0.5951459E-06)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1544764 magnetization       0.0364057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.43721881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69464500
  PAW double counting   =     84682.23501109   -92116.28029428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.78777142
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13423609 eV

  energy without entropy =    -1003.13423609  energy(sigma->0) =    -1003.13423609


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




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5011: real time      0.5027
    SETDIJ:  cpu time      1.7973: real time      1.8021
    TRIAL :  cpu time      1.6839: real time      1.6887
    CORREC:  cpu time      3.0230: real time      3.0317
    CHARGE:  cpu time      0.1363: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.1428: real time      7.1634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5938928E-06  (-0.2954691E-06)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1544444 magnetization       0.0364062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.42046316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69370342
  PAW double counting   =     84682.23359205   -92116.27296321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.80949810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13423669 eV

  energy without entropy =    -1003.13423669  energy(sigma->0) =    -1003.13423669


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




--------------------------------------- Iteration     12(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4350: real time      0.4362
    SETDIJ:  cpu time      1.7742: real time      1.7791
    TRIAL :  cpu time      1.6747: real time      1.6795
    CORREC:  cpu time      3.0372: real time      3.0456
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.0649: real time      7.0849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6637129E-07  (-0.2576965E-06)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1544258 magnetization       0.0364073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.41969778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69345820
  PAW double counting   =     84682.24693702   -92116.28799537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.80833114
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13423676 eV

  energy without entropy =    -1003.13423676  energy(sigma->0) =    -1003.13423676


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




--------------------------------------- Iteration     12(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4915: real time      0.4929
    SETDIJ:  cpu time      1.7963: real time      1.8012
    TRIAL :  cpu time      1.7787: real time      1.7838
    CORREC:  cpu time      3.0843: real time      3.0930
    CHARGE:  cpu time      0.1465: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.2982: real time      7.3190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1974258E-06  (-0.6696514E-06)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1542643 magnetization       0.0364161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.42031942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69334692
  PAW double counting   =     84682.25675887   -92116.29938119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.80603444
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13423695 eV

  energy without entropy =    -1003.13423695  energy(sigma->0) =    -1003.13423695


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




--------------------------------------- Iteration     12(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5014: real time      0.5028
    SETDIJ:  cpu time      1.7790: real time      1.7837
    TRIAL :  cpu time      1.7491: real time      1.7542
    CORREC:  cpu time      3.1334: real time      3.1421
    CHARGE:  cpu time      0.1358: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      7.2996: real time      7.3203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1025372E-05  (-0.4769779E-06)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1543671 magnetization       0.0364069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.40325183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69228091
  PAW double counting   =     84682.25855923   -92116.29535760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.82786100
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13423798 eV

  energy without entropy =    -1003.13423798  energy(sigma->0) =    -1003.13423798


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




--------------------------------------- Iteration     12(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4532: real time      0.4545
    SETDIJ:  cpu time      1.7733: real time      1.7782
    TRIAL :  cpu time      1.7626: real time      1.7676
    CORREC:  cpu time      2.6046: real time      2.6118
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      6.7316: real time      6.7506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5488837E-06  ( 0.4672594E-06)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1542440 magnetization       0.0364142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.43091996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69317644
  PAW double counting   =     84682.29306775   -92116.34447108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.78648398
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13423853 eV

  energy without entropy =    -1003.13423853  energy(sigma->0) =    -1003.13423853


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




--------------------------------------- Iteration     12(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4371: real time      0.4384
    SETDIJ:  cpu time      1.7732: real time      1.7778
    TRIAL :  cpu time      1.7248: real time      1.7299
    CORREC:  cpu time      2.5998: real time      2.6069
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      6.6724: real time      6.6913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2403307E-05  ( 0.7070348E-05)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1540325 magnetization       0.0364314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.42419174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69257535
  PAW double counting   =     84682.28891790   -92116.33758945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.79534530
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13424093 eV

  energy without entropy =    -1003.13424093  energy(sigma->0) =    -1003.13424093


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




--------------------------------------- Iteration     12(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4340: real time      0.4352
    SETDIJ:  cpu time      1.7754: real time      1.7802
    TRIAL :  cpu time      1.8155: real time      1.8208
    CORREC:  cpu time      2.6492: real time      2.6561
    CHARGE:  cpu time      0.1361: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      6.8112: real time      6.8302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159322E-05  ( 0.9218698E-07)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1540250 magnetization       0.0364339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.38750984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69113425
  PAW double counting   =     84682.24239062   -92116.27165530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.84999413
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13424209 eV

  energy without entropy =    -1003.13424209  energy(sigma->0) =    -1003.13424209


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




--------------------------------------- Iteration     12(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4377: real time      0.4389
    SETDIJ:  cpu time      1.8183: real time      1.8232
    TRIAL :  cpu time      1.7022: real time      1.7071
    CORREC:  cpu time      2.6532: real time      2.6602
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      6.7555: real time      6.7741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1182329E-05  ( 0.4507946E-06)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1541448 magnetization       0.0364265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.39234129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69127926
  PAW double counting   =     84682.23933771   -92116.26959363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.84431764
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13424327 eV

  energy without entropy =    -1003.13424327  energy(sigma->0) =    -1003.13424327


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




--------------------------------------- Iteration     12(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4618
    SETDIJ:  cpu time      2.1240: real time      2.1295
    TRIAL :  cpu time      1.7358: real time      1.7408
    CORREC:  cpu time      2.6614: real time      2.6685
    CHARGE:  cpu time      0.1363: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.1173: real time      7.1388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1674052E-05  ( 0.6227100E-07)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1541023 magnetization       0.0364304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.42357043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69242879
  PAW double counting   =     84682.26250755   -92116.30650630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.80049687
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13424495 eV

  energy without entropy =    -1003.13424495  energy(sigma->0) =    -1003.13424495


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




--------------------------------------- Iteration     12(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4366: real time      0.4378
    SETDIJ:  cpu time      1.7919: real time      1.7966
    TRIAL :  cpu time      1.6889: real time      1.6937
    CORREC:  cpu time      2.5995: real time      2.6067
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      6.6551: real time      6.6735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1540669E-05  ( 0.5018326E-07)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1540329 magnetization       0.0364362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.42236734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69233688
  PAW double counting   =     84682.24936573   -92116.29097411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.80399996
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13424649 eV

  energy without entropy =    -1003.13424649  energy(sigma->0) =    -1003.13424649


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




--------------------------------------- Iteration     12(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4352: real time      0.4365
    SETDIJ:  cpu time      1.7867: real time      1.7914
    TRIAL :  cpu time      1.6819: real time      1.6869
    CORREC:  cpu time      2.6542: real time      2.6613
    CHARGE:  cpu time      0.1643: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time      6.7232: real time      6.7423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6062910E-06  ( 0.2477205E-07)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1540084 magnetization       0.0364392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.41124421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69189910
  PAW double counting   =     84682.23218140   -92116.26752260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.82095310
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13424709 eV

  energy without entropy =    -1003.13424709  energy(sigma->0) =    -1003.13424709


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




--------------------------------------- Iteration     12(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4677: real time      0.4688
    SETDIJ:  cpu time      1.7835: real time      1.7883
    TRIAL :  cpu time      1.6843: real time      1.6892
    CORREC:  cpu time      2.5975: real time      2.6043
    CHARGE:  cpu time      0.1621: real time      0.1627
    --------------------------------------------
      LOOP:  cpu time      6.6960: real time      6.7147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6178016E-06  ( 0.1465232E-06)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1540415 magnetization       0.0364374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.40991578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69183498
  PAW double counting   =     84682.22373858   -92116.25737792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.82391988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13424771 eV

  energy without entropy =    -1003.13424771  energy(sigma->0) =    -1003.13424771


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




--------------------------------------- Iteration     12(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4377: real time      0.4389
    SETDIJ:  cpu time      1.8139: real time      1.8188
    TRIAL :  cpu time      1.8790: real time      1.8844
    CORREC:  cpu time      2.6908: real time      2.6979
    CHARGE:  cpu time      0.1440: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      6.9663: real time      6.9859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2120651E-06  ( 0.2157790E-07)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1540292 magnetization       0.0364388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.41815198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69214581
  PAW double counting   =     84682.22908983   -92116.26627456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.81244935
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13424792 eV

  energy without entropy =    -1003.13424792  energy(sigma->0) =    -1003.13424792


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




--------------------------------------- Iteration     12(  28)  ---------------------------------------


    POTLOK:  cpu time      0.5072: real time      0.5086
    SETDIJ:  cpu time      1.7955: real time      1.8004
    TRIAL :  cpu time      1.7312: real time      1.7361
    CORREC:  cpu time      2.6051: real time      2.6121
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      6.7767: real time      6.7955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2768065E-06  ( 0.2627248E-07)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1540264 magnetization       0.0364396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.41758693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69211729
  PAW double counting   =     84682.22452122   -92116.26090970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.81378239
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13424820 eV

  energy without entropy =    -1003.13424820  energy(sigma->0) =    -1003.13424820


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




--------------------------------------- Iteration     12(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4365: real time      0.4379
    SETDIJ:  cpu time      1.7957: real time      1.8005
    TRIAL :  cpu time      1.6872: real time      1.6922
    CORREC:  cpu time      2.5894: real time      2.5966
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      6.6464: real time      6.6655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2398883E-06  ( 0.1220444E-06)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1540203 magnetization       0.0364406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.41876081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69215701
  PAW double counting   =     84682.22190447   -92116.25839018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.81255124
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13424844 eV

  energy without entropy =    -1003.13424844  energy(sigma->0) =    -1003.13424844


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




--------------------------------------- Iteration     12(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4516: real time      0.4529
    SETDIJ:  cpu time      1.8419: real time      1.8468
    TRIAL :  cpu time      1.8207: real time      1.8261
    CORREC:  cpu time      3.0577: real time      3.0662
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.3094: real time      7.3300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1381995E-06  (-0.2252240E-07)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1540182 magnetization       0.0364409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.41929088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69217213
  PAW double counting   =     84682.21859060   -92116.25487760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.81223514
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13424858 eV

  energy without entropy =    -1003.13424858  energy(sigma->0) =    -1003.13424858


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




--------------------------------------- Iteration     12(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4806: real time      0.4821
    SETDIJ:  cpu time      1.7797: real time      1.7844
    TRIAL :  cpu time      1.7088: real time      1.7136
    CORREC:  cpu time      3.1044: real time      3.1135
    EDDIAG:  cpu time      0.4671: real time      0.4684
    CHARGE:  cpu time      0.1436: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.6850: real time      7.7072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1818989E-08  (-0.1630998E-07)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1540164 magnetization       0.0364412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.65783205
  Ewald energy   TEWEN  =     -5707.49328134
  -Hartree energ DENC   =    -63968.41959525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69218228
  PAW double counting   =     84682.21732833   -92116.25358089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.81197536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13424858 eV

  energy without entropy =    -1003.13424858  energy(sigma->0) =    -1003.13424858


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


  average scaling for gradient   0.6121


 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 -86.1895       2 -54.8562       3 -51.9041       4 -55.1908       5 -55.1021
       6 -50.7741       7 -50.6560       8 -52.1055       9 -50.3195      10-103.8415
      11-105.2151      12-104.0788      13-105.2204      14-105.4337      15-103.9677
      16-105.3605      17-106.3140      18-105.7181      19-105.4248      20-105.5064
      21-105.3511      22-104.2940      23-105.4955      24 -85.3694      25 -85.4554
      26 -86.3186      27 -85.2811      28 -85.4274      29 -85.6934      30 -85.2541
      31 -84.2814      32 -87.2421      33 -85.5410      34 -84.5009      35 -85.3669
      36 -85.5414      37 -86.3258      38-126.0998      39-122.9773      40-125.6326
      41-126.5657      42-127.8036      43-125.5002      44-125.4502      45-125.0633
      46-122.4068      47-123.4349      48-127.1540      49-125.4114      50-125.6315
      51-125.5535      52-125.3475      53-124.9415      54-125.2419      55-123.0738
      56-123.3556      57-122.6330      58-125.4205      59-126.5199      60-127.2363
      61-125.3808      62-125.5140      63-125.3858      64-124.6249      65-125.3387
      66-125.0746      67-125.3067      68-125.4687      69-122.6161      70-125.5228
      71-127.6264      72-122.5459      73-126.2832      74-123.8431      75-123.1404
      76-125.0424      77-127.6116      78-126.8573      79-126.7085      80-122.8524
      81-127.0197      82-124.3674      83-122.6087      84-125.9900      85-123.6870
      86-125.4195      87-125.8581      88-125.3732      89-125.5472      90-124.3819
      91-125.5195      92-123.7633      93-123.1319      94-126.7680      95-127.1331
      96-125.4694      97-125.4139      98-124.3605      99-124.9180     100-126.1233
     101-125.0437     102-126.9186     103-126.8613     104-127.1128     105-122.3819
     106-123.8948     107-125.6200     108-124.8349     109-123.3037
 
 
 
 E-fermi :   1.4112     XC(G=0):  -6.7456     alpha+bet : -6.1845

 Fermi energy:         1.4112047156

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1440      1.00000
      2    -141.0608      1.00000
      3    -140.8112      1.00000
      4    -138.0380      1.00000
      5    -137.8288      1.00000
      6    -136.7080      1.00000
      7    -136.5814      1.00000
      8    -136.2478      1.00000
      9    -113.5560      1.00000
     10    -107.1367      1.00000
     11    -106.5424      1.00000
     12    -106.3313      1.00000
     13    -106.3196      1.00000
     14    -106.2580      1.00000
     15    -106.2477      1.00000
     16    -106.1818      1.00000
     17    -106.1719      1.00000
     18    -106.0422      1.00000
     19    -106.0363      1.00000
     20    -105.1161      1.00000
     21    -104.9043      1.00000
     22    -104.7916      1.00000
     23    -104.6638      1.00000
     24     -95.3889      1.00000
     25     -95.3591      1.00000
     26     -95.3394      1.00000
     27     -95.3032      1.00000
     28     -95.2875      1.00000
     29     -95.2558      1.00000
     30     -95.0593      1.00000
     31     -95.0237      1.00000
     32     -95.0066      1.00000
     33     -92.3313      1.00000
     34     -92.2215      1.00000
     35     -92.2089      1.00000
     36     -92.1232      1.00000
     37     -92.0105      1.00000
     38     -91.9923      1.00000
     39     -90.9312      1.00000
     40     -90.9242      1.00000
     41     -90.9116      1.00000
     42     -90.8270      1.00000
     43     -90.7963      1.00000
     44     -90.7656      1.00000
     45     -90.4734      1.00000
     46     -90.4645      1.00000
     47     -90.4528      1.00000
     48     -69.5130      1.00000
     49     -69.4559      1.00000
     50     -69.4253      1.00000
     51     -66.9060      1.00000
     52     -66.8604      1.00000
     53     -66.8311      1.00000
     54     -66.2951      1.00000
     55     -66.2814      1.00000
     56     -66.2358      1.00000
     57     -66.1049      1.00000
     58     -66.0751      1.00000
     59     -66.0599      1.00000
     60     -66.0596      1.00000
     61     -66.0118      1.00000
     62     -66.0115      1.00000
     63     -66.0088      1.00000
     64     -66.0057      1.00000
     65     -66.0017      1.00000
     66     -65.9843      1.00000
     67     -65.9556      1.00000
     68     -65.9492      1.00000
     69     -65.9380      1.00000
     70     -65.9311      1.00000
     71     -65.9210      1.00000
     72     -65.9130      1.00000
     73     -65.8637      1.00000
     74     -65.8409      1.00000
     75     -65.8046      1.00000
     76     -65.7971      1.00000
     77     -65.7791      1.00000
     78     -65.7713      1.00000
     79     -65.7457      1.00000
     80     -65.7092      1.00000
     81     -64.8944      1.00000
     82     -64.8553      1.00000
     83     -64.7824      1.00000
     84     -64.6833      1.00000
     85     -64.6412      1.00000
     86     -64.5706      1.00000
     87     -64.5667      1.00000
     88     -64.5170      1.00000
     89     -64.4733      1.00000
     90     -64.4344      1.00000
     91     -64.3988      1.00000
     92     -64.3429      1.00000
     93     -26.5831      1.00000
     94     -25.9283      1.00000
     95     -25.7904      1.00000
     96     -25.3059      1.00000
     97     -25.0847      1.00000
     98     -25.0217      1.00000
     99     -25.0019      1.00000
    100     -24.8543      1.00000
    101     -24.7626      1.00000
    102     -24.7112      1.00000
    103     -24.5459      1.00000
    104     -24.4946      1.00000
    105     -24.3791      1.00000
    106     -24.2117      1.00000
    107     -23.8788      1.00000
    108     -23.8465      1.00000
    109     -23.7849      1.00000
    110     -23.6896      1.00000
    111     -23.4009      1.00000
    112     -23.2120      1.00000
    113     -23.1546      1.00000
    114     -23.1112      1.00000
    115     -23.0514      1.00000
    116     -23.0473      1.00000
    117     -23.0130      1.00000
    118     -22.9903      1.00000
    119     -22.8613      1.00000
    120     -22.7918      1.00000
    121     -22.7366      1.00000
    122     -22.6436      1.00000
    123     -22.5039      1.00000
    124     -22.3982      1.00000
    125     -22.2918      1.00000
    126     -22.2480      1.00000
    127     -22.2219      1.00000
    128     -22.1596      1.00000
    129     -22.1130      1.00000
    130     -22.1124      1.00000
    131     -22.0833      1.00000
    132     -22.0616      1.00000
    133     -22.0232      1.00000
    134     -21.9978      1.00000
    135     -21.9783      1.00000
    136     -21.9686      1.00000
    137     -21.9315      1.00000
    138     -21.8043      1.00000
    139     -21.7750      1.00000
    140     -21.7330      1.00000
    141     -21.5598      1.00000
    142     -21.4717      1.00000
    143     -21.3960      1.00000
    144     -21.2352      1.00000
    145     -21.1633      1.00000
    146     -21.0223      1.00000
    147     -20.8646      1.00000
    148     -20.7761      1.00000
    149     -20.4095      1.00000
    150     -20.3565      1.00000
    151     -20.0059      1.00000
    152     -19.9960      1.00000
    153     -19.9555      1.00000
    154     -19.8485      1.00000
    155     -19.5963      1.00000
    156     -19.3121      1.00000
    157     -19.2943      1.00000
    158     -19.1357      1.00000
    159     -19.0190      1.00000
    160     -18.9285      1.00000
    161     -18.8788      1.00000
    162     -18.8418      1.00000
    163     -18.6364      1.00000
    164     -18.4796      1.00000
    165     -15.0754      1.00000
    166     -14.3862      1.00000
    167     -14.0176      1.00000
    168     -13.8429      1.00000
    169     -13.3183      1.00000
    170     -12.8859      1.00000
    171     -12.8294      1.00000
    172     -12.6194      1.00000
    173     -12.4913      1.00000
    174     -12.3055      1.00000
    175     -12.0838      1.00000
    176     -11.9325      1.00000
    177     -11.6125      1.00000
    178     -11.5058      1.00000
    179     -11.3715      1.00000
    180     -11.3177      1.00000
    181     -11.0387      1.00000
    182     -10.9030      1.00000
    183     -10.8236      1.00000
    184     -10.6731      1.00000
    185     -10.6055      1.00000
    186     -10.5000      1.00000
    187     -10.3361      1.00000
    188     -10.2434      1.00000
    189     -10.1916      1.00000
    190     -10.0915      1.00000
    191      -9.9856      1.00000
    192      -9.8659      1.00000
    193      -9.8335      1.00000
    194      -9.6675      1.00000
    195      -9.5735      1.00000
    196      -9.5003      1.00000
    197      -9.3982      1.00000
    198      -9.3586      1.00000
    199      -9.3004      1.00000
    200      -9.1653      1.00000
    201      -9.0652      1.00000
    202      -9.0000      1.00000
    203      -8.9957      1.00000
    204      -8.9486      1.00000
    205      -8.8738      1.00000
    206      -8.8575      1.00000
    207      -8.8301      1.00000
    208      -8.7839      1.00000
    209      -8.7123      1.00000
    210      -8.6698      1.00000
    211      -8.6528      1.00000
    212      -8.5296      1.00000
    213      -8.4872      1.00000
    214      -8.4531      1.00000
    215      -8.3320      1.00000
    216      -8.2754      1.00000
    217      -8.2522      1.00000
    218      -8.1383      1.00000
    219      -8.0402      1.00000
    220      -8.0207      1.00000
    221      -7.9504      1.00000
    222      -7.8206      1.00000
    223      -7.7688      1.00000
    224      -7.7014      1.00000
    225      -7.6923      1.00000
    226      -7.6459      1.00000
    227      -7.5985      1.00000
    228      -7.5369      1.00000
    229      -7.4812      1.00000
    230      -7.4406      1.00000
    231      -7.4123      1.00000
    232      -7.3883      1.00000
    233      -7.3439      1.00000
    234      -7.2847      1.00000
    235      -7.0921      1.00000
    236      -7.0253      1.00000
    237      -6.9648      1.00000
    238      -6.9171      1.00000
    239      -6.8599      1.00000
    240      -6.7704      1.00000
    241      -6.7246      1.00000
    242      -6.6667      1.00000
    243      -6.6062      1.00000
    244      -6.5860      1.00000
    245      -6.5230      1.00000
    246      -6.5131      1.00000
    247      -6.4496      1.00000
    248      -6.4233      1.00000
    249      -6.3821      1.00000
    250      -6.3486      1.00000
    251      -6.3086      1.00000
    252      -6.2832      1.00000
    253      -6.2532      1.00000
    254      -6.2214      1.00000
    255      -6.2092      1.00000
    256      -6.1666      1.00000
    257      -6.1389      1.00000
    258      -6.1181      1.00000
    259      -6.0675      1.00000
    260      -6.0334      1.00000
    261      -6.0146      1.00000
    262      -5.9933      1.00000
    263      -5.9583      1.00000
    264      -5.9309      1.00000
    265      -5.9136      1.00000
    266      -5.8769      1.00000
    267      -5.8645      1.00000
    268      -5.8245      1.00000
    269      -5.8127      1.00000
    270      -5.8079      1.00000
    271      -5.7796      1.00000
    272      -5.7358      1.00000
    273      -5.6942      1.00000
    274      -5.6433      1.00000
    275      -5.6269      1.00000
    276      -5.6037      1.00000
    277      -5.6021      1.00000
    278      -5.5926      1.00000
    279      -5.5720      1.00000
    280      -5.5346      1.00000
    281      -5.5176      1.00000
    282      -5.4864      1.00000
    283      -5.4497      1.00000
    284      -5.4303      1.00000
    285      -5.4129      1.00000
    286      -5.3777      1.00000
    287      -5.3522      1.00000
    288      -5.3352      1.00000
    289      -5.3131      1.00000
    290      -5.2966      1.00000
    291      -5.2481      1.00000
    292      -5.2322      1.00000
    293      -5.2163      1.00000
    294      -5.1761      1.00000
    295      -5.1313      1.00000
    296      -5.1035      1.00000
    297      -5.0630      1.00000
    298      -5.0400      1.00000
    299      -5.0182      1.00000
    300      -4.9844      1.00000
    301      -4.9174      1.00000
    302      -4.8945      1.00000
    303      -4.8423      1.00000
    304      -4.8150      1.00000
    305      -4.7591      1.00000
    306      -4.7395      1.00000
    307      -4.6986      1.00000
    308      -4.6645      1.00000
    309      -4.6222      1.00000
    310      -4.5902      1.00000
    311      -4.5581      1.00000
    312      -4.5232      1.00000
    313      -4.4688      1.00000
    314      -4.4654      1.00000
    315      -4.3839      1.00000
    316      -4.3672      1.00000
    317      -4.3258      1.00000
    318      -4.3125      1.00000
    319      -4.2627      1.00000
    320      -4.2527      1.00000
    321      -4.2321      1.00000
    322      -4.2223      1.00000
    323      -4.1246      1.00000
    324      -4.0679      1.00000
    325      -4.0619      1.00000
    326      -4.0385      1.00000
    327      -4.0204      1.00000
    328      -3.9536      1.00000
    329      -3.9240      1.00000
    330      -3.9104      1.00000
    331      -3.8981      1.00000
    332      -3.8756      1.00000
    333      -3.8453      1.00000
    334      -3.8072      1.00000
    335      -3.7553      1.00000
    336      -3.7458      1.00000
    337      -3.7220      1.00000
    338      -3.7178      1.00000
    339      -3.7045      1.00000
    340      -3.6629      1.00000
    341      -3.6486      1.00000
    342      -3.5899      1.00000
    343      -3.5489      1.00000
    344      -3.5341      1.00000
    345      -3.4555      1.00000
    346      -3.3697      1.00000
    347      -3.3295      1.00000
    348      -3.3041      1.00000
    349      -3.2727      1.00000
    350      -3.2462      1.00000
    351      -3.2186      1.00000
    352      -3.1749      1.00000
    353      -3.1648      1.00000
    354      -3.0870      1.00000
    355      -3.0613      1.00000
    356      -3.0096      1.00000
    357      -2.9431      1.00000
    358      -2.9273      1.00000
    359      -2.8916      1.00000
    360      -2.8489      1.00000
    361      -2.8262      1.00000
    362      -2.7945      1.00000
    363      -2.7636      1.00000
    364      -2.6994      1.00000
    365      -2.6314      1.00000
    366      -2.5366      1.00000
    367      -2.5052      1.00000
    368      -2.4267      1.00000
    369      -2.3641      1.00000
    370      -2.2960      1.00000
    371      -2.1902      1.00000
    372      -1.9177      1.00000
    373      -1.8237      1.00000
    374      -1.8216      1.00000
    375      -1.7160      1.00000
    376      -1.6630      1.00000
    377      -1.5285      1.00000
    378      -1.4896      1.00000
    379      -1.3616      1.00000
    380      -1.1100      1.00000
    381      -0.1209      1.00000
    382      -0.1046      1.00000
    383      -0.0863      1.00000
    384      -0.0717      1.00000
    385      -0.0323      1.00000
    386       0.8975      1.00000
    387       3.1507      0.00000
    388       4.0718      0.00000
    389       4.1441      0.00000
    390       4.4166      0.00000
    391       4.4526      0.00000
    392       4.5034      0.00000
    393       4.7618      0.00000
    394       4.8217      0.00000
    395       4.9344      0.00000
    396       5.0924      0.00000
    397       5.1319      0.00000
    398       5.2440      0.00000
    399       5.2552      0.00000
    400       5.4062      0.00000
    401       5.4583      0.00000
    402       5.4763      0.00000
    403       5.5746      0.00000
    404       5.6316      0.00000
    405       5.6899      0.00000
    406       5.7242      0.00000
    407       5.7592      0.00000
    408       5.7820      0.00000
    409       5.9234      0.00000
    410       5.9681      0.00000
    411       6.0124      0.00000
    412       6.0282      0.00000
    413       6.0423      0.00000
    414       6.0992      0.00000
    415       6.1477      0.00000
    416       6.1989      0.00000
    417       6.2370      0.00000
    418       6.3022      0.00000
    419       6.3622      0.00000
    420       6.3988      0.00000
    421       6.4294      0.00000
    422       6.5146      0.00000
    423       6.5346      0.00000
    424       6.5395      0.00000
    425       6.6450      0.00000
    426       6.7167      0.00000
    427       6.7543      0.00000
    428       6.7715      0.00000
    429       6.8088      0.00000
    430       6.8692      0.00000
    431       6.9167      0.00000
    432       6.9351      0.00000
    433       6.9554      0.00000
    434       7.0303      0.00000
    435       7.0434      0.00000
    436       7.0675      0.00000
    437       7.1007      0.00000
    438       7.1456      0.00000
    439       7.1846      0.00000
    440       7.2146      0.00000
    441       7.2412      0.00000
    442       7.2844      0.00000
    443       7.3170      0.00000
    444       7.3594      0.00000
    445       7.4008      0.00000
    446       7.4443      0.00000
    447       7.4484      0.00000
    448       7.4692      0.00000
    449       7.4950      0.00000
    450       7.5395      0.00000
    451       7.5793      0.00000
    452       7.5868      0.00000
    453       7.6312      0.00000
    454       7.6418      0.00000
    455       7.6677      0.00000
    456       7.7030      0.00000
    457       7.7433      0.00000
    458       7.7601      0.00000
    459       7.7786      0.00000
    460       7.7945      0.00000
    461       7.8177      0.00000
    462       7.8488      0.00000
    463       7.8840      0.00000
    464       7.9225      0.00000
    465       7.9568      0.00000
    466       7.9840      0.00000
    467       8.0001      0.00000
    468       8.0279      0.00000
    469       8.0834      0.00000
    470       8.1103      0.00000
    471       8.1184      0.00000
    472       8.1336      0.00000
    473       8.1695      0.00000
    474       8.2038      0.00000
    475       8.2179      0.00000
    476       8.2439      0.00000
    477       8.2759      0.00000
    478       8.3301      0.00000
    479       8.3576      0.00000
    480       8.3677      0.00000
    481       8.3925      0.00000
    482       8.4319      0.00000
    483       8.4824      0.00000
    484       8.5178      0.00000
    485       8.5428      0.00000
    486       8.5737      0.00000
    487       8.5929      0.00000
    488       8.6074      0.00000
    489       8.6289      0.00000
    490       8.6706      0.00000
    491       8.7107      0.00000
    492       8.7457      0.00000
    493       8.7837      0.00000
    494       8.8361      0.00000
    495       8.8706      0.00000
    496       8.9004      0.00000
    497       8.9287      0.00000
    498       8.9831      0.00000
    499       8.9928      0.00000
    500       9.0525      0.00000
    501       9.0765      0.00000
    502       9.1090      0.00000
    503       9.1209      0.00000
    504       9.1769      0.00000
    505       9.2511      0.00000
    506       9.2621      0.00000
    507       9.2908      0.00000
    508       9.3175      0.00000
    509       9.3498      0.00000
    510       9.4271      0.00000
    511       9.4496      0.00000
    512       9.4731      0.00000
    513       9.5008      0.00000
    514       9.5208      0.00000
    515       9.5800      0.00000
    516       9.5989      0.00000
    517       9.6581      0.00000
    518       9.6767      0.00000
    519       9.7150      0.00000
    520       9.7360      0.00000
 Fermi energy:         1.4112047156

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1440      1.00000
      2    -141.0603      1.00000
      3    -140.8107      1.00000
      4    -138.0381      1.00000
      5    -137.8291      1.00000
      6    -136.7080      1.00000
      7    -136.5814      1.00000
      8    -136.2479      1.00000
      9    -113.4568      1.00000
     10    -107.1366      1.00000
     11    -106.5424      1.00000
     12    -106.3312      1.00000
     13    -106.3196      1.00000
     14    -106.2580      1.00000
     15    -106.2477      1.00000
     16    -106.1818      1.00000
     17    -106.1719      1.00000
     18    -106.0421      1.00000
     19    -106.0363      1.00000
     20    -105.1161      1.00000
     21    -104.9043      1.00000
     22    -104.7916      1.00000
     23    -104.6638      1.00000
     24     -95.3888      1.00000
     25     -95.3590      1.00000
     26     -95.3394      1.00000
     27     -95.3018      1.00000
     28     -95.2870      1.00000
     29     -95.2553      1.00000
     30     -95.0593      1.00000
     31     -95.0239      1.00000
     32     -95.0066      1.00000
     33     -92.3313      1.00000
     34     -92.2215      1.00000
     35     -92.2089      1.00000
     36     -92.1233      1.00000
     37     -92.0104      1.00000
     38     -91.9921      1.00000
     39     -90.9312      1.00000
     40     -90.9241      1.00000
     41     -90.9116      1.00000
     42     -90.8270      1.00000
     43     -90.7962      1.00000
     44     -90.7655      1.00000
     45     -90.4734      1.00000
     46     -90.4645      1.00000
     47     -90.4527      1.00000
     48     -69.3921      1.00000
     49     -69.3367      1.00000
     50     -69.3335      1.00000
     51     -66.9059      1.00000
     52     -66.8603      1.00000
     53     -66.8310      1.00000
     54     -66.2950      1.00000
     55     -66.2814      1.00000
     56     -66.2358      1.00000
     57     -66.1049      1.00000
     58     -66.0751      1.00000
     59     -66.0598      1.00000
     60     -66.0596      1.00000
     61     -66.0118      1.00000
     62     -66.0115      1.00000
     63     -66.0088      1.00000
     64     -66.0057      1.00000
     65     -66.0017      1.00000
     66     -65.9843      1.00000
     67     -65.9556      1.00000
     68     -65.9492      1.00000
     69     -65.9380      1.00000
     70     -65.9310      1.00000
     71     -65.9210      1.00000
     72     -65.9130      1.00000
     73     -65.8637      1.00000
     74     -65.8409      1.00000
     75     -65.8046      1.00000
     76     -65.7966      1.00000
     77     -65.7791      1.00000
     78     -65.7712      1.00000
     79     -65.7455      1.00000
     80     -65.7092      1.00000
     81     -64.8944      1.00000
     82     -64.8553      1.00000
     83     -64.7824      1.00000
     84     -64.6833      1.00000
     85     -64.6412      1.00000
     86     -64.5706      1.00000
     87     -64.5667      1.00000
     88     -64.5170      1.00000
     89     -64.4733      1.00000
     90     -64.4343      1.00000
     91     -64.3987      1.00000
     92     -64.3429      1.00000
     93     -26.5786      1.00000
     94     -25.9283      1.00000
     95     -25.7897      1.00000
     96     -25.3047      1.00000
     97     -25.0822      1.00000
     98     -25.0157      1.00000
     99     -25.0012      1.00000
    100     -24.8543      1.00000
    101     -24.7542      1.00000
    102     -24.7110      1.00000
    103     -24.5458      1.00000
    104     -24.4903      1.00000
    105     -24.3759      1.00000
    106     -24.2117      1.00000
    107     -23.8771      1.00000
    108     -23.8445      1.00000
    109     -23.7829      1.00000
    110     -23.6684      1.00000
    111     -23.3993      1.00000
    112     -23.2109      1.00000
    113     -23.1545      1.00000
    114     -23.1110      1.00000
    115     -23.0512      1.00000
    116     -23.0466      1.00000
    117     -23.0128      1.00000
    118     -22.9813      1.00000
    119     -22.8487      1.00000
    120     -22.7916      1.00000
    121     -22.7364      1.00000
    122     -22.6436      1.00000
    123     -22.5038      1.00000
    124     -22.3981      1.00000
    125     -22.2910      1.00000
    126     -22.2475      1.00000
    127     -22.2205      1.00000
    128     -22.1574      1.00000
    129     -22.1129      1.00000
    130     -22.1119      1.00000
    131     -22.0830      1.00000
    132     -22.0591      1.00000
    133     -22.0215      1.00000
    134     -21.9974      1.00000
    135     -21.9767      1.00000
    136     -21.9653      1.00000
    137     -21.9312      1.00000
    138     -21.8040      1.00000
    139     -21.7750      1.00000
    140     -21.7330      1.00000
    141     -21.5584      1.00000
    142     -21.4369      1.00000
    143     -21.3817      1.00000
    144     -21.2323      1.00000
    145     -21.1607      1.00000
    146     -21.0163      1.00000
    147     -20.8642      1.00000
    148     -20.7751      1.00000
    149     -20.4095      1.00000
    150     -20.3564      1.00000
    151     -20.0047      1.00000
    152     -19.9958      1.00000
    153     -19.9555      1.00000
    154     -19.8484      1.00000
    155     -19.5961      1.00000
    156     -19.3120      1.00000
    157     -19.2943      1.00000
    158     -19.1357      1.00000
    159     -19.0190      1.00000
    160     -18.9283      1.00000
    161     -18.8788      1.00000
    162     -18.8417      1.00000
    163     -18.6363      1.00000
    164     -18.4795      1.00000
    165     -15.0705      1.00000
    166     -14.3861      1.00000
    167     -14.0165      1.00000
    168     -13.8373      1.00000
    169     -13.3158      1.00000
    170     -12.8836      1.00000
    171     -12.8292      1.00000
    172     -12.6171      1.00000
    173     -12.4851      1.00000
    174     -12.3045      1.00000
    175     -12.0833      1.00000
    176     -11.9294      1.00000
    177     -11.6112      1.00000
    178     -11.5051      1.00000
    179     -11.3694      1.00000
    180     -11.3121      1.00000
    181     -11.0353      1.00000
    182     -10.8947      1.00000
    183     -10.8205      1.00000
    184     -10.6704      1.00000
    185     -10.6026      1.00000
    186     -10.4993      1.00000
    187     -10.3354      1.00000
    188     -10.2429      1.00000
    189     -10.1868      1.00000
    190     -10.0911      1.00000
    191      -9.9846      1.00000
    192      -9.8622      1.00000
    193      -9.8320      1.00000
    194      -9.6662      1.00000
    195      -9.5732      1.00000
    196      -9.4999      1.00000
    197      -9.3972      1.00000
    198      -9.3558      1.00000
    199      -9.2995      1.00000
    200      -9.1640      1.00000
    201      -9.0619      1.00000
    202      -8.9987      1.00000
    203      -8.9948      1.00000
    204      -8.9472      1.00000
    205      -8.8732      1.00000
    206      -8.8560      1.00000
    207      -8.8277      1.00000
    208      -8.7803      1.00000
    209      -8.7105      1.00000
    210      -8.6676      1.00000
    211      -8.6506      1.00000
    212      -8.5290      1.00000
    213      -8.4847      1.00000
    214      -8.4504      1.00000
    215      -8.3314      1.00000
    216      -8.2582      1.00000
    217      -8.2449      1.00000
    218      -8.1355      1.00000
    219      -8.0385      1.00000
    220      -8.0181      1.00000
    221      -7.9480      1.00000
    222      -7.8164      1.00000
    223      -7.7620      1.00000
    224      -7.6996      1.00000
    225      -7.6861      1.00000
    226      -7.6438      1.00000
    227      -7.5958      1.00000
    228      -7.5338      1.00000
    229      -7.4799      1.00000
    230      -7.4399      1.00000
    231      -7.4055      1.00000
    232      -7.3868      1.00000
    233      -7.3372      1.00000
    234      -7.2842      1.00000
    235      -7.0911      1.00000
    236      -7.0231      1.00000
    237      -6.9628      1.00000
    238      -6.9151      1.00000
    239      -6.8579      1.00000
    240      -6.7693      1.00000
    241      -6.7165      1.00000
    242      -6.6647      1.00000
    243      -6.6050      1.00000
    244      -6.5824      1.00000
    245      -6.5208      1.00000
    246      -6.5106      1.00000
    247      -6.4484      1.00000
    248      -6.4206      1.00000
    249      -6.3789      1.00000
    250      -6.3225      1.00000
    251      -6.2885      1.00000
    252      -6.2761      1.00000
    253      -6.2359      1.00000
    254      -6.2177      1.00000
    255      -6.2025      1.00000
    256      -6.1628      1.00000
    257      -6.1333      1.00000
    258      -6.1106      1.00000
    259      -6.0659      1.00000
    260      -6.0275      1.00000
    261      -6.0134      1.00000
    262      -5.9919      1.00000
    263      -5.9550      1.00000
    264      -5.9260      1.00000
    265      -5.9112      1.00000
    266      -5.8733      1.00000
    267      -5.8623      1.00000
    268      -5.8206      1.00000
    269      -5.8122      1.00000
    270      -5.8049      1.00000
    271      -5.7771      1.00000
    272      -5.7349      1.00000
    273      -5.6934      1.00000
    274      -5.6416      1.00000
    275      -5.6261      1.00000
    276      -5.6017      1.00000
    277      -5.6007      1.00000
    278      -5.5897      1.00000
    279      -5.5712      1.00000
    280      -5.5326      1.00000
    281      -5.5139      1.00000
    282      -5.4849      1.00000
    283      -5.4481      1.00000
    284      -5.4296      1.00000
    285      -5.4124      1.00000
    286      -5.3766      1.00000
    287      -5.3510      1.00000
    288      -5.3342      1.00000
    289      -5.3117      1.00000
    290      -5.2941      1.00000
    291      -5.2465      1.00000
    292      -5.2308      1.00000
    293      -5.2153      1.00000
    294      -5.1735      1.00000
    295      -5.1285      1.00000
    296      -5.0974      1.00000
    297      -5.0611      1.00000
    298      -5.0393      1.00000
    299      -5.0162      1.00000
    300      -4.9803      1.00000
    301      -4.9167      1.00000
    302      -4.8928      1.00000
    303      -4.8387      1.00000
    304      -4.8031      1.00000
    305      -4.7564      1.00000
    306      -4.7294      1.00000
    307      -4.6936      1.00000
    308      -4.6629      1.00000
    309      -4.6204      1.00000
    310      -4.5858      1.00000
    311      -4.5577      1.00000
    312      -4.5214      1.00000
    313      -4.4645      1.00000
    314      -4.4638      1.00000
    315      -4.3827      1.00000
    316      -4.3654      1.00000
    317      -4.3238      1.00000
    318      -4.3076      1.00000
    319      -4.2624      1.00000
    320      -4.2513      1.00000
    321      -4.2316      1.00000
    322      -4.2211      1.00000
    323      -4.1242      1.00000
    324      -4.0645      1.00000
    325      -4.0599      1.00000
    326      -4.0331      1.00000
    327      -4.0174      1.00000
    328      -3.9521      1.00000
    329      -3.9221      1.00000
    330      -3.9071      1.00000
    331      -3.8972      1.00000
    332      -3.8748      1.00000
    333      -3.8449      1.00000
    334      -3.8062      1.00000
    335      -3.7546      1.00000
    336      -3.7442      1.00000
    337      -3.7209      1.00000
    338      -3.7151      1.00000
    339      -3.7041      1.00000
    340      -3.6608      1.00000
    341      -3.6480      1.00000
    342      -3.5890      1.00000
    343      -3.5484      1.00000
    344      -3.5327      1.00000
    345      -3.4545      1.00000
    346      -3.3694      1.00000
    347      -3.3293      1.00000
    348      -3.3034      1.00000
    349      -3.2722      1.00000
    350      -3.2366      1.00000
    351      -3.2171      1.00000
    352      -3.1718      1.00000
    353      -3.1624      1.00000
    354      -3.0809      1.00000
    355      -3.0561      1.00000
    356      -3.0046      1.00000
    357      -2.9415      1.00000
    358      -2.9264      1.00000
    359      -2.8912      1.00000
    360      -2.8486      1.00000
    361      -2.8253      1.00000
    362      -2.7936      1.00000
    363      -2.7604      1.00000
    364      -2.6966      1.00000
    365      -2.6299      1.00000
    366      -2.5363      1.00000
    367      -2.5048      1.00000
    368      -2.4263      1.00000
    369      -2.3639      1.00000
    370      -2.2952      1.00000
    371      -2.1901      1.00000
    372      -1.9176      1.00000
    373      -1.8236      1.00000
    374      -1.8216      1.00000
    375      -1.7151      1.00000
    376      -1.6629      1.00000
    377      -1.5284      1.00000
    378      -1.4894      1.00000
    379      -1.3615      1.00000
    380      -1.1096      1.00000
    381       0.0619      1.00000
    382       0.0692      1.00000
    383       0.0843      1.00000
    384       0.0980      1.00000
    385       0.3508      1.00000
    386       2.3715      0.00000
    387       3.2384      0.00000
    388       4.1390      0.00000
    389       4.2189      0.00000
    390       4.4406      0.00000
    391       4.5301      0.00000
    392       4.6475      0.00000
    393       4.8269      0.00000
    394       4.8536      0.00000
    395       5.0199      0.00000
    396       5.1731      0.00000
    397       5.2244      0.00000
    398       5.2757      0.00000
    399       5.3309      0.00000
    400       5.4383      0.00000
    401       5.4904      0.00000
    402       5.5022      0.00000
    403       5.6197      0.00000
    404       5.6533      0.00000
    405       5.7156      0.00000
    406       5.7855      0.00000
    407       5.7958      0.00000
    408       5.8169      0.00000
    409       5.9792      0.00000
    410       5.9920      0.00000
    411       6.0186      0.00000
    412       6.0465      0.00000
    413       6.0847      0.00000
    414       6.1479      0.00000
    415       6.1617      0.00000
    416       6.2202      0.00000
    417       6.2795      0.00000
    418       6.3130      0.00000
    419       6.3886      0.00000
    420       6.4245      0.00000
    421       6.4421      0.00000
    422       6.5357      0.00000
    423       6.5447      0.00000
    424       6.5919      0.00000
    425       6.6543      0.00000
    426       6.7228      0.00000
    427       6.7725      0.00000
    428       6.7952      0.00000
    429       6.8192      0.00000
    430       6.8951      0.00000
    431       6.9289      0.00000
    432       6.9445      0.00000
    433       6.9983      0.00000
    434       7.0458      0.00000
    435       7.0532      0.00000
    436       7.0799      0.00000
    437       7.1201      0.00000
    438       7.1753      0.00000
    439       7.1982      0.00000
    440       7.2314      0.00000
    441       7.2573      0.00000
    442       7.2934      0.00000
    443       7.3282      0.00000
    444       7.3646      0.00000
    445       7.4162      0.00000
    446       7.4540      0.00000
    447       7.4615      0.00000
    448       7.4829      0.00000
    449       7.5104      0.00000
    450       7.5433      0.00000
    451       7.5891      0.00000
    452       7.5930      0.00000
    453       7.6376      0.00000
    454       7.6513      0.00000
    455       7.6894      0.00000
    456       7.7147      0.00000
    457       7.7509      0.00000
    458       7.7740      0.00000
    459       7.7966      0.00000
    460       7.8057      0.00000
    461       7.8328      0.00000
    462       7.8551      0.00000
    463       7.8976      0.00000
    464       7.9363      0.00000
    465       7.9719      0.00000
    466       8.0007      0.00000
    467       8.0113      0.00000
    468       8.0364      0.00000
    469       8.0932      0.00000
    470       8.1159      0.00000
    471       8.1294      0.00000
    472       8.1433      0.00000
    473       8.1781      0.00000
    474       8.2125      0.00000
    475       8.2218      0.00000
    476       8.2630      0.00000
    477       8.2827      0.00000
    478       8.3387      0.00000
    479       8.3672      0.00000
    480       8.3770      0.00000
    481       8.4152      0.00000
    482       8.4391      0.00000
    483       8.4948      0.00000
    484       8.5282      0.00000
    485       8.5582      0.00000
    486       8.5787      0.00000
    487       8.6025      0.00000
    488       8.6143      0.00000
    489       8.6363      0.00000
    490       8.6851      0.00000
    491       8.7160      0.00000
    492       8.7557      0.00000
    493       8.7986      0.00000
    494       8.8561      0.00000
    495       8.8849      0.00000
    496       8.9089      0.00000
    497       8.9481      0.00000
    498       8.9892      0.00000
    499       8.9979      0.00000
    500       9.0547      0.00000
    501       9.0877      0.00000
    502       9.1167      0.00000
    503       9.1343      0.00000
    504       9.2000      0.00000
    505       9.2582      0.00000
    506       9.2686      0.00000
    507       9.3052      0.00000
    508       9.3258      0.00000
    509       9.3617      0.00000
    510       9.4439      0.00000
    511       9.4540      0.00000
    512       9.4885      0.00000
    513       9.5087      0.00000
    514       9.5276      0.00000
    515       9.5857      0.00000
    516       9.6115      0.00000
    517       9.6655      0.00000
    518       9.6896      0.00000
    519       9.7270      0.00000
    520       9.7743      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
-79.965  15.974 -16.257  -0.003   0.007  -0.010  -0.002   0.007
 15.974   3.731  -6.565  -0.001  -0.010   0.002  -0.002  -0.011
-16.257  -6.565  15.479   0.001   0.013  -0.003  -0.003   0.004
 -0.003  -0.001   0.001 -72.968   0.003  -0.013 -63.624   0.004
  0.007  -0.010   0.013   0.003 -72.937  -0.004   0.004 -63.594
 -0.010   0.002  -0.003  -0.013  -0.004 -72.981  -0.011  -0.003
 -0.002  -0.002  -0.003 -63.624   0.004  -0.011 -55.529   0.004
  0.007  -0.011   0.004   0.004 -63.594  -0.003   0.004 -55.502
 -0.008   0.001  -0.004  -0.011  -0.003 -63.634  -0.009  -0.002
  0.011   0.006  -0.029   8.754  -0.008  -0.009   5.164  -0.010
  0.046   0.020  -0.063  -0.008   8.749  -0.006  -0.010   5.141
 -0.002   0.002  -0.013  -0.009  -0.006   8.748  -0.008  -0.004
 -0.014   0.004  -0.007  -0.006  -0.002   0.001  -0.005  -0.002
  0.005   0.004  -0.000   0.017   0.002  -0.002   0.014   0.001
  0.029   0.004   0.046  -0.001   0.019   0.003  -0.001   0.011
 -0.004   0.002  -0.012  -0.002  -0.005   0.015  -0.002  -0.004
 -0.007   0.001  -0.002  -0.002  -0.001  -0.005  -0.002  -0.001
  0.013  -0.003   0.002   0.004   0.000  -0.003   0.003   0.000
  0.007  -0.001  -0.021  -0.014  -0.007   0.000  -0.016  -0.007
  0.014   0.011  -0.105  -0.001  -0.045   0.000   0.000  -0.038
  0.002  -0.004   0.013   0.000   0.007  -0.014   0.000   0.005
  0.006  -0.001   0.002   0.002   0.000   0.003   0.004   0.000
 -0.013   0.001  -0.002  -0.001   0.001   0.008   0.000   0.002
 -0.016  -0.009   0.007   0.019   0.012   0.001   0.018   0.013
 -0.038  -0.045   0.022   0.000   0.067  -0.004   0.000   0.067
 -0.002   0.005  -0.000   0.001  -0.008   0.020   0.002  -0.007
 -0.005   0.001  -0.002  -0.004   0.001   0.000  -0.004   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.000   0.002   0.000   0.001   0.003   0.001   0.001
 -0.002  -0.000   0.008   0.010   0.004   0.001   0.006   0.003
 -0.011  -0.001   0.033  -0.002   0.003   0.002  -0.002  -0.000
  0.002   0.000  -0.007   0.001   0.004   0.010   0.001   0.003
 -0.000  -0.000   0.001  -0.003  -0.001  -0.001  -0.002  -0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000  -0.000
  0.002   0.001  -0.001   0.002   0.000   0.005   0.002   0.000
  0.003   0.002   0.000   0.002  -0.003  -0.006   0.002  -0.003
  0.002   0.003   0.003  -0.029  -0.002  -0.006  -0.030  -0.004
  0.010   0.014   0.004   0.007   0.026  -0.011   0.007   0.015
 -0.003  -0.003   0.001  -0.006  -0.017  -0.030  -0.005  -0.014
  0.001   0.001  -0.001   0.006   0.003   0.005   0.006   0.002
 -0.000   0.000  -0.000  -0.006   0.001   0.003  -0.005   0.001
 pseudopotential strength for first ion, spin component:           2
-79.932  15.942 -16.260  -0.003  -0.017  -0.005  -0.003  -0.017
 15.942   3.753  -6.498  -0.002   0.003  -0.001  -0.002   0.004
-16.260  -6.498  15.869  -0.006  -0.047   0.002  -0.004  -0.027
 -0.003  -0.002  -0.006 -72.885   0.002  -0.000 -63.563   0.003
 -0.017   0.003  -0.047   0.002 -72.893   0.001   0.003 -63.548
 -0.005  -0.001   0.002  -0.000   0.001 -72.884  -0.001  -0.001
 -0.003  -0.002  -0.004 -63.563   0.003  -0.001 -55.481   0.004
 -0.017   0.004  -0.027   0.003 -63.548  -0.001   0.004 -55.453
 -0.004  -0.002   0.000  -0.001  -0.001 -63.562  -0.001  -0.003
  0.004   0.004  -0.000   8.825  -0.016   0.006   5.242  -0.018
 -0.025  -0.002   0.056  -0.016   8.620   0.020  -0.018   5.013
  0.006   0.004  -0.012   0.006   0.020   8.829   0.006   0.022
  0.000  -0.003   0.005  -0.004  -0.001   0.003  -0.004  -0.001
  0.003   0.008  -0.008   0.017  -0.001  -0.001   0.018  -0.001
  0.004   0.063  -0.071  -0.005  -0.009   0.005  -0.005  -0.006
 -0.000  -0.011   0.013  -0.001   0.001   0.016  -0.001   0.001
  0.001  -0.001   0.001  -0.005  -0.001  -0.004  -0.005  -0.001
 -0.003   0.001   0.002  -0.000  -0.001  -0.004  -0.001  -0.000
  0.011  -0.004  -0.024  -0.005  -0.002  -0.001  -0.002  -0.002
  0.095  -0.031  -0.148   0.004   0.010  -0.001   0.003   0.008
 -0.016   0.005   0.023  -0.001  -0.002  -0.005  -0.000  -0.002
 -0.001   0.000   0.000   0.004  -0.000   0.000   0.004  -0.000
  0.007   0.003  -0.000   0.005   0.003   0.001   0.006   0.003
 -0.025  -0.013   0.007  -0.034  -0.003   0.003  -0.035  -0.002
 -0.184  -0.084   0.041  -0.001  -0.055  -0.002  -0.001  -0.052
  0.030   0.013  -0.006   0.003   0.007  -0.032   0.003   0.007
  0.003   0.001  -0.000   0.001   0.001   0.005   0.001   0.001
 -0.001  -0.000   0.002  -0.000   0.000  -0.001  -0.000   0.000
 -0.002  -0.000   0.005  -0.004  -0.004   0.004  -0.003  -0.003
 -0.001  -0.001   0.000   0.026   0.011  -0.001   0.019   0.007
 -0.005  -0.003  -0.002  -0.000   0.068  -0.001  -0.000   0.049
  0.001   0.001   0.000  -0.001  -0.015   0.026  -0.001  -0.011
 -0.001  -0.000   0.002  -0.004  -0.001  -0.004  -0.003  -0.000
  0.000  -0.000  -0.000   0.002   0.000  -0.001   0.001   0.000
  0.002   0.001   0.001   0.000  -0.000   0.002   0.001  -0.000
  0.003   0.003   0.001   0.003   0.010  -0.005   0.005   0.010
  0.002  -0.000   0.002  -0.021  -0.022   0.005  -0.034  -0.023
  0.010  -0.003   0.009  -0.003  -0.133   0.011  -0.002  -0.144
 -0.002   0.000  -0.002   0.005   0.034  -0.021   0.004   0.034
  0.001   0.001  -0.000   0.005   0.001   0.001   0.006   0.001
 -0.000  -0.000   0.000  -0.002  -0.001   0.001  -0.003  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000
  0.005   1.101  -0.001  -0.088  -0.131  -0.045   0.095   0.140   0.049  -0.003  -0.006  -0.001   0.009  -0.058  -0.319   0.043
  0.005  -0.001   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.088   0.000   2.040   0.120   0.008  -0.060  -0.129  -0.009   0.003   0.003   0.000  -0.023   0.022  -0.005  -0.022
 -0.001  -0.131   0.003   0.120   2.894  -0.049  -0.129  -0.971   0.052   0.003   0.026  -0.001  -0.008  -0.043  -0.136   0.003
  0.000  -0.045  -0.000   0.008  -0.049   2.034  -0.009   0.053  -0.053   0.000  -0.001   0.003  -0.035  -0.023   0.030   0.006
 -0.000   0.095  -0.000  -0.060  -0.129  -0.009   0.086   0.138   0.009  -0.002  -0.004  -0.000   0.025  -0.025   0.006   0.024
  0.001   0.140  -0.003  -0.129  -0.971   0.053   0.138   1.058  -0.056  -0.004  -0.027   0.001   0.009   0.047   0.148  -0.003
 -0.000   0.049   0.000  -0.009   0.052  -0.053   0.009  -0.056   0.079  -0.000   0.001  -0.002   0.038   0.025  -0.032  -0.007
  0.000  -0.003   0.000   0.003   0.003   0.000  -0.002  -0.004  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.001
  0.001  -0.006   0.000   0.003   0.026  -0.001  -0.004  -0.027   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.004   0.000
  0.000  -0.001  -0.000   0.000  -0.001   0.003  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.001  -0.001   0.001   0.001
  0.000   0.009   0.000  -0.023  -0.008  -0.035   0.025   0.009   0.038  -0.001  -0.000  -0.001   2.000  -0.002   0.005  -0.002
 -0.000  -0.058   0.000   0.022  -0.043  -0.023  -0.025   0.047   0.025   0.002  -0.001  -0.001  -0.002   1.997  -0.016   0.001
 -0.001  -0.319   0.000  -0.005  -0.136   0.030   0.006   0.148  -0.032  -0.000  -0.004   0.001   0.005  -0.016   1.895   0.016
  0.000   0.043   0.000  -0.022   0.003   0.006   0.024  -0.003  -0.007  -0.001   0.000   0.001  -0.002   0.001   0.016   1.999
 -0.000   0.004   0.000   0.010  -0.001  -0.023  -0.010   0.002   0.026  -0.000  -0.000  -0.001  -0.003   0.002   0.003  -0.000
 -0.000   0.002  -0.000  -0.002  -0.002   0.000   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.009   0.001  -0.001  -0.000
 -0.000   0.007   0.000   0.006   0.009   0.001  -0.007  -0.010  -0.000   0.000   0.000   0.000   0.001  -0.011   0.001  -0.001
 -0.001   0.027   0.000   0.008   0.074  -0.004  -0.008  -0.081   0.005   0.000   0.002  -0.000  -0.001   0.001  -0.007  -0.000
  0.000  -0.002  -0.000   0.000  -0.012   0.007   0.000   0.014  -0.009   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.012
 -0.000   0.000  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   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   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000   0.001   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   0.004   0.000   0.001   0.011  -0.001  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.002   0.000   0.002  -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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.001   0.001
  0.000   0.002   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.007   0.001  -0.000   0.002
  0.000  -0.001  -0.000  -0.010  -0.011  -0.000   0.005   0.009   0.000  -0.000  -0.000  -0.000  -0.001  -0.005   0.000   0.001
  0.002  -0.006  -0.000  -0.003  -0.046   0.002   0.004   0.038  -0.002  -0.000  -0.001   0.000  -0.001  -0.001  -0.006  -0.001
 -0.000   0.001   0.000   0.000   0.008  -0.010   0.000  -0.007   0.005  -0.000   0.000  -0.000   0.000   0.001   0.002  -0.004
  0.000   0.000   0.000   0.001   0.001   0.001  -0.000  -0.001  -0.001   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   0.000   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   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
  0.000  -0.001  -0.000   0.000  -0.005  -0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.000   0.000   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  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000
  0.000   0.637  -0.001  -0.105  -0.483   0.003   0.114   0.527  -0.004  -0.003  -0.015   0.000  -0.019   0.019   0.255  -0.056
 -0.000  -0.001   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   0.000
  0.000  -0.105   0.000   0.023   0.072   0.004  -0.022  -0.078  -0.003   0.001   0.002   0.000   0.004  -0.071  -0.016   0.003
 -0.001  -0.483   0.001   0.072   0.331   0.002  -0.078  -0.370   0.000   0.002   0.010   0.000   0.007  -0.021  -0.192   0.027
  0.000   0.003  -0.000   0.004   0.002   0.010  -0.003   0.000  -0.008   0.000   0.000   0.001  -0.017  -0.003  -0.004  -0.070
 -0.000   0.114  -0.000  -0.022  -0.078  -0.003   0.021   0.086   0.003  -0.001  -0.002  -0.000  -0.005   0.077   0.017  -0.003
  0.001   0.527  -0.001  -0.078  -0.370   0.000   0.086   0.413  -0.002  -0.002  -0.012   0.000  -0.008   0.022   0.209  -0.029
 -0.000  -0.004   0.000  -0.003   0.000  -0.008   0.003  -0.002   0.005  -0.000   0.000  -0.000   0.018   0.004   0.004   0.076
 -0.000  -0.003   0.000   0.001   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.003  -0.000   0.000
 -0.001  -0.015   0.000   0.002   0.010   0.000  -0.002  -0.012   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.007   0.001
  0.000   0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.003
 -0.000  -0.019   0.000   0.004   0.007  -0.017  -0.005  -0.008   0.018   0.000   0.000  -0.001  -0.004  -0.001  -0.007  -0.000
  0.000   0.019  -0.000  -0.071  -0.021  -0.003   0.077   0.022   0.004  -0.003  -0.001  -0.000  -0.001  -0.006   0.008  -0.004
  0.001   0.255  -0.002  -0.016  -0.192  -0.004   0.017   0.209   0.004  -0.000  -0.007  -0.000  -0.007   0.008   0.083  -0.019
 -0.000  -0.056   0.000   0.003   0.027  -0.070  -0.003  -0.029   0.076   0.000   0.001  -0.003  -0.000  -0.004  -0.019  -0.003
 -0.000  -0.004   0.000   0.013   0.002   0.001  -0.014  -0.003  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.002   0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.001
  0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.010  -0.001   0.000
  0.001  -0.017   0.000   0.002   0.012  -0.000  -0.002  -0.012   0.000   0.000   0.000   0.000   0.001  -0.001  -0.001   0.003
 -0.000   0.005  -0.000  -0.001  -0.003   0.001   0.001   0.004  -0.001  -0.000  -0.000   0.000   0.001   0.000   0.003   0.010
 -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   0.001   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
 -0.001  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -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   0.000  -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   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.000   0.001
  0.000   0.003  -0.000   0.005  -0.002  -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.008   0.002  -0.000
  0.001   0.007  -0.000  -0.001  -0.001   0.001   0.001   0.007  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.013  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.005  -0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.001   0.008
 -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -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   0.000
  0.000   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   0.000  -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  -0.000  -0.000   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
 -0.000  -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  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0059: real time      0.0059
    FORNL :  cpu time      0.2479: real time      0.2485
    STRESS:  cpu time      2.6294: real time      2.6368
    FORCOR:  cpu time      0.4001: real time      0.4010
    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  1006.65783  1006.65783  1006.65783
  Ewald     801.27218 -2356.03439 -4153.07591   637.00631   961.26144  -346.12437
  Hartree 23773.58520 20925.32247 19269.51212   476.65435   970.33497  -366.66884
  E(xc)   -4579.18719 -4579.12901 -4578.19165    -0.53036     0.40789    -0.26374
  Local  -39978.54045-33971.52372-30502.68231 -1110.17051 -1937.50960   712.03973
  n-local   445.91209   430.80296   417.84527     9.24496    -5.74561     1.65339
  augment  3755.95301  3755.76355  3753.71658    -1.13627     0.83998    -0.37308
  Kinetic 14774.47835 14788.39604 14786.15388   -11.13470    10.40665    -0.20459
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.13102     0.25573    -0.06421    -0.06622    -0.00430     0.05850
  in kB       0.09231     0.18019    -0.04524    -0.04666    -0.00303     0.04122
  external pressure =        0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2273.90
      direct lattice vectors                 reciprocal lattice vectors
    13.708901987  0.197552450  0.050626404     0.072350407  0.041246085  0.000140190
    -6.682523307 11.722356477 -0.128615093    -0.001222524  0.084619412  0.000843278
     0.052115870 -0.139123734 14.036034430    -0.000272162  0.000626615  0.071252416

  length of vectors
    13.710418800 13.493935711 14.036820652     0.083281694  0.084632444  0.071255691


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.766E+03 0.463E+03 -.108E+04   -.765E+03 -.460E+03 0.109E+04   -.735E+00 -.282E+01 -.775E+01
   -.504E+02 0.234E+03 0.161E+03   0.435E+02 -.232E+03 -.158E+03   0.688E+01 -.112E+01 -.219E+01
   0.221E+02 -.276E+03 -.922E+02   -.236E+02 0.287E+03 0.942E+02   0.149E+01 -.114E+02 -.199E+01
   -.186E+03 -.185E+03 0.126E+03   0.186E+03 0.189E+03 -.126E+03   -.712E+00 -.403E+01 -.772E+00
   0.118E+03 0.853E+02 -.314E+03   -.114E+03 -.864E+02 0.311E+03   -.477E+01 0.106E+01 0.247E+01
   -.609E+02 -.309E+03 -.219E+03   0.587E+02 0.309E+03 0.221E+03   0.221E+01 0.166E+00 -.153E+01
   -.269E+03 -.120E+03 0.212E+03   0.271E+03 0.122E+03 -.213E+03   -.179E+01 -.139E+01 0.137E+01
   -.295E+02 0.351E+03 0.293E+03   0.195E+02 -.343E+03 -.284E+03   0.101E+02 -.787E+01 -.856E+01
   0.187E+02 0.343E+03 0.254E+03   -.175E+02 -.342E+03 -.253E+03   -.123E+01 -.157E+01 -.137E+01
   -.164E+03 -.177E+03 0.228E+03   0.163E+03 0.169E+03 -.231E+03   0.848E+00 0.721E+01 0.275E+01
   0.662E+02 0.298E+03 0.193E+03   -.537E+02 -.300E+03 -.194E+03   -.125E+02 0.154E+01 0.148E+01
   -.199E+03 0.270E+02 -.175E+03   0.207E+03 -.346E+02 0.173E+03   -.788E+01 0.763E+01 0.234E+01
   0.438E+02 -.401E+03 0.117E+03   -.501E+02 0.401E+03 -.117E+03   0.637E+01 0.766E+00 0.437E+00
   0.244E+03 -.878E+02 0.324E+03   -.245E+03 0.895E+02 -.316E+03   0.893E+00 -.173E+01 -.826E+01
   -.213E+03 -.143E+03 0.185E+03   0.212E+03 0.143E+03 -.192E+03   0.868E+00 -.369E+00 0.669E+01
   -.150E+03 0.272E+03 0.323E+03   0.155E+03 -.276E+03 -.324E+03   -.494E+01 0.448E+01 0.116E+01
   -.238E+03 0.883E+02 -.163E+03   0.237E+03 -.900E+02 0.169E+03   0.696E+00 0.168E+01 -.660E+01
   -.274E+03 0.111E+03 -.283E+03   0.273E+03 -.115E+03 0.276E+03   0.484E+00 0.388E+01 0.749E+01
   0.248E+03 -.660E+02 0.204E+03   -.247E+03 0.704E+02 -.193E+03   -.698E+00 -.438E+01 -.117E+02
   0.333E+03 -.144E+03 0.136E+03   -.323E+03 0.141E+03 -.145E+03   -.108E+02 0.246E+01 0.860E+01
   -.364E+02 -.304E+03 -.204E+03   0.258E+02 0.305E+03 0.206E+03   0.106E+02 -.130E+01 -.191E+01
   0.155E+03 0.185E+03 -.159E+03   -.157E+03 -.177E+03 0.163E+03   0.257E+01 -.791E+01 -.480E+01
   0.674E+02 -.275E+03 -.366E+03   -.664E+02 0.272E+03 0.354E+03   -.102E+01 0.272E+01 0.124E+02
   0.117E+03 0.612E+02 -.844E+02   -.119E+03 -.596E+02 0.901E+02   0.191E+01 -.167E+01 -.598E+01
   0.358E+02 0.633E+02 -.146E+03   -.330E+02 -.678E+02 0.144E+03   -.296E+01 0.465E+01 0.279E+01
   -.506E+02 -.130E+03 -.110E+03   0.553E+02 0.131E+03 0.107E+03   -.483E+01 -.698E+00 0.365E+01
   0.840E+02 -.113E+03 0.899E+02   -.878E+02 0.115E+03 -.859E+02   0.398E+01 -.293E+01 -.420E+01
   0.312E+02 -.153E+03 0.143E+03   -.318E+02 0.153E+03 -.149E+03   0.593E+00 -.170E+00 0.608E+01
   -.736E+02 0.692E+02 -.954E+02   0.740E+02 -.682E+02 0.102E+03   -.457E+00 -.101E+01 -.671E+01
   -.657E+02 0.123E+03 -.136E+03   0.617E+02 -.122E+03 0.131E+03   0.422E+01 -.134E+01 0.561E+01
   -.110E+03 0.148E+03 -.501E-01   0.110E+03 -.150E+03 -.217E+01   -.401E+00 0.243E+01 0.233E+01
   0.348E+02 0.941E+02 0.390E+02   -.343E+02 -.947E+02 -.342E+02   -.497E+00 0.659E+00 -.495E+01
   -.104E+03 -.569E+02 0.737E+02   0.101E+03 0.613E+02 -.717E+02   0.307E+01 -.461E+01 -.209E+01
   -.120E+03 -.588E+02 0.117E+03   0.121E+03 0.560E+02 -.117E+03   -.778E+00 0.294E+01 -.310E-01
   0.157E+03 0.175E+02 -.790E+02   -.151E+03 -.228E+02 0.774E+02   -.593E+01 0.560E+01 0.161E+01
   0.608E+02 -.716E+02 0.114E+03   -.589E+02 0.713E+02 -.120E+03   -.194E+01 0.382E+00 0.637E+01
   0.100E+03 0.109E+03 -.364E+02   -.985E+02 -.104E+03 0.382E+02   -.165E+01 -.477E+01 -.186E+01
   -.979E+02 0.233E+03 -.957E+02   0.137E+03 -.232E+03 0.975E+02   -.390E+02 -.169E+01 -.180E+01
   -.233E+03 0.217E+03 -.980E+02   0.252E+03 -.234E+03 0.944E+02   -.186E+02 0.164E+02 0.353E+01
   0.718E+02 -.118E+03 -.276E+03   -.528E+02 0.129E+03 0.298E+03   -.190E+02 -.118E+02 -.222E+02
   -.660E+02 -.246E+03 0.324E+03   0.813E+02 0.251E+03 -.350E+03   -.154E+02 -.577E+01 0.256E+02
   0.198E+03 0.157E+02 0.259E+03   -.206E+03 0.175E+01 -.282E+03   0.748E+01 -.175E+02 0.228E+02
   0.113E+02 -.123E+03 -.346E+03   0.115E+02 0.134E+03 0.368E+03   -.229E+02 -.118E+02 -.228E+02
   -.721E+02 -.104E+03 0.282E+03   0.942E+02 0.845E+02 -.297E+03   -.221E+02 0.191E+02 0.147E+02
   0.101E+03 -.131E+03 -.148E+03   -.715E+02 0.150E+03 0.152E+03   -.295E+02 -.181E+02 -.390E+01
   0.253E+03 -.215E+03 0.195E+03   -.274E+03 0.232E+03 -.196E+03   0.202E+02 -.170E+02 0.112E+01
   0.179E+03 -.187E+03 0.125E+03   -.193E+03 0.208E+03 -.124E+03   0.143E+02 -.213E+02 -.179E+01
   -.207E+03 -.774E+02 -.356E+03   0.211E+03 0.638E+02 0.382E+03   -.353E+01 0.137E+02 -.257E+02
   -.147E+03 -.153E+03 0.362E+03   0.167E+03 0.137E+03 -.383E+03   -.195E+02 0.164E+02 0.206E+02
   0.644E+02 0.101E+03 -.298E+03   -.836E+02 -.830E+02 0.319E+03   0.192E+02 -.180E+02 -.215E+02
   -.590E+02 0.117E+03 0.248E+03   0.340E+02 -.129E+03 -.266E+03   0.251E+02 0.117E+02 0.182E+02
   0.119E+03 0.142E+03 -.414E+03   -.139E+03 -.131E+03 0.443E+03   0.198E+02 -.113E+02 -.293E+02
   -.785E+02 0.350E+02 0.180E+03   0.575E+02 -.387E+02 -.184E+03   0.211E+02 0.368E+01 0.465E+01
   0.785E+02 0.148E+03 0.269E+02   -.938E+02 -.135E+03 -.132E+02   0.153E+02 -.126E+02 -.138E+02
   0.104E+03 0.149E+03 0.440E+03   -.108E+03 -.156E+03 -.465E+03   0.412E+01 0.767E+01 0.247E+02
   -.107E+03 -.846E+02 -.213E+03   0.104E+03 0.831E+02 0.235E+03   0.304E+01 0.157E+01 -.219E+02
   -.833E+02 -.162E+03 -.139E+03   0.801E+02 0.164E+03 0.151E+03   0.321E+01 -.238E+01 -.121E+02
   0.341E+03 0.904E+02 0.171E+03   -.364E+03 -.119E+03 -.175E+03   0.231E+02 0.291E+02 0.445E+01
   -.473E+02 0.466E+03 -.958E+01   0.642E+02 -.494E+03 0.165E+02   -.169E+02 0.281E+02 -.695E+01
   -.341E+03 -.271E+03 0.164E+02   0.351E+03 0.298E+03 -.951E+01   -.100E+02 -.270E+02 -.692E+01
   0.285E+03 0.556E+02 0.331E+02   -.311E+03 -.789E+02 -.308E+02   0.265E+02 0.234E+02 -.231E+01
   -.161E+03 0.316E+03 0.811E+02   0.196E+03 -.330E+03 -.785E+02   -.349E+02 0.143E+02 -.260E+01
   0.389E+03 -.137E+03 -.986E+02   -.414E+03 0.126E+03 0.124E+03   0.247E+02 0.103E+02 -.258E+02
   -.183E+03 0.456E+03 0.119E+02   0.207E+03 -.475E+03 0.528E+01   -.239E+02 0.189E+02 -.172E+02
   0.914E+02 -.379E+03 0.289E+02   -.115E+03 0.393E+03 -.504E+02   0.240E+02 -.138E+02 0.216E+02
   -.392E+03 0.708E+02 0.259E+02   0.419E+03 -.593E+02 -.396E+02   -.273E+02 -.115E+02 0.137E+02
   0.185E+03 -.468E+03 0.160E+02   -.221E+03 0.481E+03 -.167E+02   0.356E+02 -.132E+02 0.738E+00
   0.675E+02 -.358E+03 0.731E+02   -.932E+02 0.376E+03 -.905E+02   0.257E+02 -.177E+02 0.174E+02
   -.347E+03 -.272E+03 -.242E+03   0.363E+03 0.290E+03 0.259E+03   -.154E+02 -.184E+02 -.169E+02
   -.369E+03 0.300E+02 -.753E+02   0.397E+03 -.105E+02 0.665E+02   -.283E+02 -.195E+02 0.884E+01
   0.303E+03 0.199E+03 -.117E+03   -.310E+03 -.229E+03 0.106E+03   0.712E+01 0.295E+02 0.110E+02
   0.964E+02 0.203E+03 0.157E+03   -.972E+02 -.207E+03 -.167E+03   0.830E+00 0.468E+01 0.106E+02
   0.517E+02 0.215E+03 0.150E+03   -.731E+02 -.207E+03 -.145E+03   0.215E+02 -.725E+01 -.498E+01
   -.392E+02 -.288E+03 -.165E+03   0.483E+02 0.297E+03 0.174E+03   -.912E+01 -.821E+01 -.883E+01
   -.839E+02 -.336E+03 -.370E+03   0.859E+02 0.351E+03 0.389E+03   -.202E+01 -.154E+02 -.190E+02
   0.197E+03 0.173E+03 -.306E+03   -.225E+03 -.156E+03 0.328E+03   0.282E+02 -.167E+02 -.220E+02
   -.115E+03 0.144E+03 0.303E+03   0.102E+03 -.152E+03 -.332E+03   0.125E+02 0.827E+01 0.287E+02
   -.511E+02 -.230E+03 0.370E+03   0.580E+02 0.229E+03 -.401E+03   -.685E+01 0.871E+00 0.309E+02
   -.172E+02 0.205E+03 -.466E+03   0.960E+01 -.205E+03 0.497E+03   0.763E+01 0.457E-01 -.308E+02
   0.758E+02 0.410E+03 0.295E+03   -.772E+02 -.430E+03 -.306E+03   0.134E+01 0.195E+02 0.112E+02
   0.193E+03 0.113E+03 -.260E+03   -.208E+03 -.123E+03 0.291E+03   0.148E+02 0.958E+01 -.312E+02
   -.117E+03 -.125E+03 0.383E+03   0.132E+03 0.104E+03 -.409E+03   -.152E+02 0.214E+02 0.256E+02
   -.341E+03 -.820E+02 0.449E+03   0.360E+03 0.824E+02 -.473E+03   -.184E+02 -.400E+00 0.241E+02
   0.234E+02 -.174E+03 -.401E+03   0.135E+01 0.180E+03 0.429E+03   -.248E+02 -.632E+01 -.282E+02
   0.550E+02 0.317E+03 0.464E+03   -.618E+02 -.332E+03 -.488E+03   0.683E+01 0.146E+02 0.238E+02
   0.145E+03 -.303E+02 0.281E+03   -.135E+03 0.530E+02 -.297E+03   -.101E+02 -.227E+02 0.167E+02
   -.132E+03 -.371E+01 -.321E+03   0.122E+03 -.160E+02 0.341E+03   0.985E+01 0.198E+02 -.206E+02
   0.204E+03 -.957E+02 0.345E+03   -.201E+03 0.121E+03 -.366E+03   -.266E+01 -.258E+02 0.210E+02
   0.705E+02 0.438E+02 0.329E+03   -.515E+02 -.243E+02 -.342E+03   -.190E+02 -.196E+02 0.128E+02
   -.898E+02 0.536E+02 -.247E+03   0.730E+02 -.733E+02 0.266E+03   0.169E+02 0.197E+02 -.184E+02
   -.211E+03 0.937E+02 -.313E+03   0.211E+03 -.120E+03 0.328E+03   0.705E+00 0.269E+02 -.144E+02
   0.345E+03 -.371E+03 0.163E+03   -.366E+03 0.388E+03 -.172E+03   0.208E+02 -.171E+02 0.819E+01
   0.184E+03 -.434E+03 0.484E+02   -.192E+03 0.456E+03 -.513E+02   0.806E+01 -.219E+02 0.291E+01
   0.640E+02 0.191E+03 -.199E+03   -.594E+02 -.194E+03 0.194E+03   -.457E+01 0.274E+01 0.495E+01
   -.215E+03 0.765E+00 -.210E+03   0.221E+03 -.120E+01 0.206E+03   -.595E+01 0.447E+00 0.404E+01
   -.111E+02 0.151E+03 -.986E+02   0.880E+01 -.146E+03 0.727E+02   0.236E+01 -.468E+01 0.260E+02
   0.309E+03 0.238E+03 -.658E+02   -.330E+03 -.253E+03 0.439E+02   0.218E+02 0.150E+02 0.220E+02
   -.304E+03 -.367E+02 0.237E+02   0.318E+03 0.480E+02 -.503E+02   -.141E+02 -.113E+02 0.267E+02
   -.309E+03 -.436E+02 -.552E+02   0.325E+03 0.570E+02 0.267E+02   -.162E+02 -.134E+02 0.286E+02
   0.128E+03 -.253E+03 -.623E+02   -.136E+03 0.262E+03 0.349E+02   0.773E+01 -.883E+01 0.275E+02
   0.326E+03 0.384E+02 0.230E+02   -.343E+03 -.503E+02 0.496E+01   0.171E+02 0.119E+02 -.281E+02
   -.117E+03 0.239E+03 0.230E+00   0.123E+03 -.250E+03 0.274E+02   -.560E+01 0.115E+02 -.276E+02
   0.119E+03 -.150E+03 0.180E+03   -.121E+03 0.155E+03 -.176E+03   0.182E+01 -.543E+01 -.367E+01
   0.306E+03 0.400E+02 0.364E+02   -.336E+03 -.496E+02 -.416E+02   0.303E+02 0.973E+01 0.518E+01
   -.311E+03 0.382E+03 -.630E+02   0.326E+03 -.401E+03 0.703E+02   -.158E+02 0.188E+02 -.728E+01
   -.174E+03 0.472E+03 -.660E+02   0.181E+03 -.495E+03 0.719E+02   -.644E+01 0.237E+02 -.599E+01
   -.188E+03 -.193E+03 0.653E+02   0.200E+03 0.194E+03 -.401E+02   -.120E+02 -.140E+01 -.253E+02
   -.268E+03 -.277E+03 0.164E+03   0.288E+03 0.290E+03 -.144E+03   -.207E+02 -.128E+02 -.200E+02
   0.451E+02 -.179E+02 -.115E+03   -.545E+02 0.710E+01 0.119E+03   0.937E+01 0.108E+02 -.322E+01
 -----------------------------------------------------------------------------------------------
   0.505E+01 0.907E+01 0.710E+01   0.121E-11 0.373E-12 -.142E-12   -.418E+01 -.868E+01 -.761E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.99084      1.50263      4.34196        -0.034891     -0.019935     -0.009069
     -1.38477      5.18195      7.61663         0.022462      0.010317      0.003892
     12.13535      2.88596      1.45060        -0.003233     -0.004008      0.010107
      3.11290      7.80704      7.75614        -0.018341     -0.019717     -0.015863
      3.95617      3.93795      6.14448        -0.034680      0.009240      0.010227
     -1.29411     10.41966     10.76919         0.014257      0.001066      0.003202
      8.45815      6.69212      3.08569        -0.017699     -0.031294     -0.030259
      8.35983      1.47504      3.09538         0.013003     -0.025407      0.014691
      8.58974      9.01201     12.66689        -0.007358      0.013499     -0.013170
     -3.80277     11.45409     12.55144        -0.002492      0.005084     -0.003360
      5.52988      8.81126     12.50370         0.001634     -0.003346     -0.004595
      8.50654      9.23626      1.65682         0.006067      0.012040      0.014515
      1.62770      2.83644      1.54221         0.008927     -0.005944     -0.002518
     -1.40080      2.60524     12.46400         0.007898     -0.012709     -0.007279
      9.84842      4.15707      3.21698         0.001047      0.009493      0.007289
      5.40733      1.36871      2.95850        -0.001170      0.004351     -0.034004
      1.64003      5.07606     10.86892        -0.001913      0.002939     -0.008815
      8.56318      1.25557      6.13271         0.017755     -0.010955     -0.010862
     -1.38125     10.55022      7.70848         0.003205     -0.005540     -0.006311
      5.47451      6.77322      3.08746        -0.007574      0.002781     -0.001823
      1.73380     10.56524     10.87301        -0.000609     -0.027113      0.014650
     -2.72570      7.81779     10.68386        -0.012386      0.004454      0.003673
      8.47992      6.49166      6.27551         0.005979     -0.002488      0.001816
     -1.44064      5.05980     10.78165         0.002929     -0.002268      0.000542
      5.49200      1.40153      6.19924         0.004315     -0.023153     -0.008853
      5.45929      6.56772      6.34530         0.009864     -0.007812      0.004415
     -2.91035      7.76260      7.53526         0.022786      0.006764     -0.007503
      3.88159      4.12843      2.98394         0.012218     -0.000172     -0.022137
      3.14965      7.79418     10.93226        -0.012063     -0.028032      0.001119
     10.08097      4.01478      6.35668         0.000117     -0.006419      0.011446
      2.96668      0.09201      1.79540        -0.016173     -0.014759      0.007589
      1.62879      5.15140      7.62413         0.008927     -0.001779     -0.006329
      1.75297     10.43741      7.66228        -0.006135      0.007371      0.012740
      1.84635      2.58031     12.50319        -0.001896      0.009043     -0.011425
      5.27651      9.28513      1.51391        -0.004930      0.011384      0.010994
      4.21473     11.67484     12.24544         0.023275      0.022637      0.018795
     10.75279      0.27046      1.35383         0.017450      0.016535      0.013677
     11.99310      1.13398      1.39527         0.004474     -0.000311     -0.000413
     -1.31283      8.79129     10.58702        -0.000219     -0.008129     -0.008453
     -0.02016      5.29297     11.27936         0.008906     -0.001993      0.002912
     -1.87334      6.61761      7.06865        -0.015254      0.002707     -0.016982
      2.12392      6.57828      7.25703         0.012916      0.023511      0.000120
      6.91413      1.62823      6.69904        -0.006174      0.003835      0.001932
      5.03952     10.44232     12.00813         0.003017      0.003469     -0.008886
      6.71473      9.67934      1.63158         0.019789     -0.000610      0.007980
     -5.18651     10.44128     12.57504        -0.001732     -0.001462     -0.001632
      8.51633      3.04670      3.22226         0.007135      0.047817     -0.004438
      4.84813      5.18146      6.74778        -0.000094     -0.012251      0.013709
      4.73240      2.96702      2.51741        -0.001186      0.016076     -0.016469
      2.35211      8.98623     11.38063        -0.010306      0.011237      0.019815
      0.31260     10.21369      7.27359        -0.032065     -0.002590     -0.006708
      9.15642      5.03140      7.03210         0.003884      0.000680      0.017084
      0.32239      2.52655     12.38759        -0.001463     -0.006617     -0.002045
      2.14506      1.33156      2.31722         0.002969     -0.009362      0.009179
      6.98725      6.54970      2.38902         0.005957      0.006558      0.004737
     11.20953      3.29384      2.64163         0.017330     -0.002431     -0.001071
     -2.40483     10.89051     11.79739        -0.008575     -0.000276      0.008710
     -1.93058      3.67959     11.16875         0.004828     -0.008784     -0.008044
     -2.22412      3.92694      7.05898        -0.008490     -0.005244     -0.005523
      4.57270      7.60476      7.10732        -0.001965      0.000699      0.011221
      4.86671      0.13599      6.72879         0.004267      0.005778     -0.021807
      4.56339      7.78921     11.43722         0.000522     -0.006397      0.006029
      4.77830      8.31360      2.56723         0.003500     -0.004909      0.014902
      4.29406      0.10429      2.55633         0.012488     -0.007045     -0.006284
     -4.15410      7.59990      6.68171        -0.008257      0.001960     -0.007316
      2.36089      3.72610     11.61043         0.000034     -0.012645     -0.002675
      2.43760      4.03266      2.54980         0.007705      0.011561      0.003717
      2.92551     11.71131     11.46624        -0.018464     -0.000359     -0.010235
      8.88818      8.23240      2.98333         0.003235      0.011086      0.010609
      2.40117     11.61430      6.97964        -0.007890      0.003315      0.012220
      2.46490      4.14143      6.82455         0.018374     -0.010185     -0.020177
     -4.09620      8.27952     11.51241        -0.001261     -0.001995      0.001821
      9.55048      0.82159      2.04969        -0.004729      0.027052      0.019928
     -0.04119      2.94949      1.65911         0.001651      0.016295      0.016087
      0.15954     10.88768     11.30895        -0.010513     -0.006464      0.012346
     -2.35958      6.15035     11.21054        -0.003870      0.004716      0.002984
      0.19112      5.02051      7.10072        -0.048897      0.000544     -0.008007
      2.52446      9.15400      7.13206         0.016010     -0.012436     -0.002689
      4.62058      2.61142      6.75702        -0.010435     -0.009307      0.011568
      7.12704      8.41401     12.31049        -0.013753     -0.003609      0.004962
      4.38591     10.60738      1.86159         0.009485      0.013149      0.006185
      2.45992      1.30631     11.99689         0.003443     -0.015525     -0.022546
      9.53066      5.66181      2.48840        -0.012626      0.033246     -0.002219
      6.82918      6.68696      6.94190         0.005555     -0.003081      0.005778
      6.98451      1.05453      2.40728        -0.000434     -0.004399     -0.016090
     -2.23287      9.07877      7.23544        -0.008831     -0.006770     -0.000044
      2.46102      6.51018     11.31059         0.009168      0.002088      0.007221
      4.41660      5.47772      2.58714         0.006974     -0.006243     -0.001759
     11.69567      1.19841     12.15359        -0.013879     -0.010397     -0.005650
     -4.51375     10.59685      2.02697         0.017883      0.010301      0.009916
      9.60166      2.59682      6.59551        -0.003711      0.010796      0.010916
     11.69080      3.21570     14.04320         0.011941      0.020871     -0.016241
     -1.54835     11.06926      9.29675         0.013354      0.000673     -0.009604
     -1.32119      5.07785      9.20715         0.010839      0.014815     -0.024734
      3.22337      7.79079      9.34486        -0.011013      0.006070      0.003057
      5.42296      1.50784      4.70426         0.001338      0.001223      0.001667
      4.83822      8.86521      0.12261         0.005337      0.008361      0.003411
      3.22074      0.29671      0.32454         0.007219      0.000694     -0.001641
     10.36289      4.36379      4.93208        -0.007754     -0.002558     -0.002215
      5.29330      6.80167      4.87655        -0.001015      0.002237     -0.019259
     -3.20836      7.49488      8.98027         0.003739     -0.014009      0.025159
      1.74345      4.90763      9.09273        -0.008834      0.002066      0.028503
      3.89249      4.12800      4.57298         0.005866     -0.014219      0.006769
      3.69343     11.59987     13.77991         0.012341     -0.003159      0.000267
     -4.75237      8.48537      0.06723         0.002864     -0.007903      0.028217
      8.62172      0.75366      4.50829        -0.003589      0.026370     -0.047506
      2.00402     10.48380      9.14393        -0.016286     -0.009182     -0.010545
      2.25043      2.89814     13.94573         0.002853     -0.004870     -0.002154
      8.20175      6.28078      4.64343        -0.006198     -0.010274      0.029211
 -----------------------------------------------------------------------------------
    total drift:                                0.870220      0.381931     -0.508477


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.13424858 eV

  energy  without entropy=    -1003.13424858  energy(sigma->0) =    -1003.13424858
 
 d Force = 0.2813474E-03[ 0.279E-03, 0.284E-03]  d Energy = 0.2884109E-03-0.706E-05
 d Force = 0.1963413E+01[ 0.196E+01, 0.196E+01]  d Ewald  = 0.2163876E+01-0.200E+00


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


    POTLOK:  cpu time      2.2223: real time      2.2283


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


 stress matrix after NEB project (eV)
      0.13102     -0.06550      0.05850
     -0.06622      0.25573     -0.00651
      0.05807     -0.00430     -0.06421
  FORCES: max atom, RMS     0.054452    0.021743
  FORCE total and by dimension    0.226999    0.048897
  Stress total and by dimension    0.319714    0.255732


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


    WAVPRE:  cpu time      0.0167: real time      0.0169
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      44229.28 KBytes
  max/ min on nodes  :       1692.58        957.39

    ORTHCH:  cpu time      0.1581: real time      0.1587
    POTLOK:  cpu time      2.2262: real time      2.2323
    EDDIAG:  cpu time      0.4535: real time      0.4546
     LOOP+:  cpu time    207.5229: real time    208.1127


--------------------------------------- Ionic step       13  -------------------------------------------




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


    TRIAL :  cpu time      2.4650: real time      2.4720
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4718: real time      2.4789

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.1896772E-02  (-0.5921913E-01)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1540164 magnetization       0.0364412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63965.09203746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71740195
  PAW double counting   =     84682.21635264   -92116.25256901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.86446495
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13235181 eV

  energy without entropy =    -1003.13235181  energy(sigma->0) =    -1003.13235181


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




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


    TRIAL :  cpu time      2.7686: real time      2.7762
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7699: real time      2.7775

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1889154E-02  (-0.1889155E-02)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1540164 magnetization       0.0364412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63965.09203746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71740195
  PAW double counting   =     84682.21635264   -92116.25256901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.86635411
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13424096 eV

  energy without entropy =    -1003.13424096  energy(sigma->0) =    -1003.13424096


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




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


    TRIAL :  cpu time      3.2484: real time      3.2575
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2493: real time      3.2588

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.1418327E-03  (-0.1418329E-03)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1540164 magnetization       0.0364412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63965.09203746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71740195
  PAW double counting   =     84682.21635264   -92116.25256901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.86649594
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13438279 eV

  energy without entropy =    -1003.13438279  energy(sigma->0) =    -1003.13438279


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    TRIAL :  cpu time      2.9843: real time      2.9926
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9852: real time      2.9939

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.1228599E-04  (-0.1228501E-04)
 number of electron     770.9999711 magnetization       0.9999999
 augmentation part      164.1540164 magnetization       0.0364412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63965.09203746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71740195
  PAW double counting   =     84682.21635264   -92116.25256901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.86650823
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13439508 eV

  energy without entropy =    -1003.13439508  energy(sigma->0) =    -1003.13439508


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    TRIAL :  cpu time      3.1788: real time      3.1876
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1392: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      3.3191: real time      3.3285

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) :-0.1422595E-05  (-0.1422287E-05)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1537124 magnetization       0.0364793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63965.09203746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71740195
  PAW double counting   =     84682.21635264   -92116.25256901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.86650965
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13439650 eV

  energy without entropy =    -1003.13439650  energy(sigma->0) =    -1003.13439650


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4355: real time      0.4368
    SETDIJ:  cpu time      1.7784: real time      1.7830
    TRIAL :  cpu time      1.8650: real time      1.8704
    CORREC:  cpu time      3.1422: real time      3.1531
    CHARGE:  cpu time      0.1587: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.3807: real time      7.4038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1253758E-03  (-0.1397871E-04)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1543166 magnetization       0.0364980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63963.39040224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64227097
  PAW double counting   =     84682.46617816   -92116.52511622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.47016681
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13427113 eV

  energy without entropy =    -1003.13427113  energy(sigma->0) =    -1003.13427113


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4643: real time      0.4656
    SETDIJ:  cpu time      1.8302: real time      1.8352
    TRIAL :  cpu time      1.6960: real time      1.7009
    CORREC:  cpu time      3.0504: real time      3.0589
    CHARGE:  cpu time      0.1364: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.1783: real time      7.1987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1445480E-04  (-0.7499848E-04)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1548932 magnetization       0.0365711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63963.56464560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65042393
  PAW double counting   =     84682.46091000   -92116.56484501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.25909392
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13428558 eV

  energy without entropy =    -1003.13428558  energy(sigma->0) =    -1003.13428558


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4358: real time      0.4370
    SETDIJ:  cpu time      1.7988: real time      1.8037
    TRIAL :  cpu time      1.6848: real time      1.6897
    CORREC:  cpu time      3.0591: real time      3.0676
    CHARGE:  cpu time      0.1459: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.1254: real time      7.1458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7531850E-04  (-0.1961589E-04)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1561043 magnetization       0.0365899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.10627666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68305448
  PAW double counting   =     84681.44966745   -92115.48234255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.82142862
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13436090 eV

  energy without entropy =    -1003.13436090  energy(sigma->0) =    -1003.13436090


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4607: real time      0.4618
    SETDIJ:  cpu time      1.7706: real time      1.7754
    TRIAL :  cpu time      1.7180: real time      1.7231
    CORREC:  cpu time      3.0575: real time      3.0661
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.1507: real time      7.1710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1977908E-04  (-0.1118878E-04)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1560664 magnetization       0.0365716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.40321273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69744727
  PAW double counting   =     84681.36653266   -92115.46413570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.47397719
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13438068 eV

  energy without entropy =    -1003.13438068  energy(sigma->0) =    -1003.13438068


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4941: real time      0.4955
    SETDIJ:  cpu time      1.7858: real time      1.7905
    TRIAL :  cpu time      1.7330: real time      1.7381
    CORREC:  cpu time      3.2289: real time      3.2378
    CHARGE:  cpu time      0.1610: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time      7.4038: real time      7.4248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1161930E-04  (-0.8224709E-05)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1561683 magnetization       0.0365519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.36890536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69621888
  PAW double counting   =     84681.22310439   -92115.28358185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.54419338
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13439230 eV

  energy without entropy =    -1003.13439230  energy(sigma->0) =    -1003.13439230


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5037: real time      0.5051
    SETDIJ:  cpu time      1.7702: real time      1.7751
    TRIAL :  cpu time      1.6921: real time      1.6967
    CORREC:  cpu time      3.0672: real time      3.0761
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.1712: real time      7.7982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7697003E-05  (-0.3203363E-05)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1560830 magnetization       0.0365549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.34648305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69378301
  PAW double counting   =     84681.24440176   -92115.30046705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.56859969
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13439999 eV

  energy without entropy =    -1003.13439999  energy(sigma->0) =    -1003.13439999


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4383: real time      0.4396
    SETDIJ:  cpu time      1.7900: real time      1.7949
    TRIAL :  cpu time      1.6874: real time      1.6922
    CORREC:  cpu time      3.0933: real time      3.1019
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.1532: real time      7.1734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1550055E-05  (-0.2227013E-05)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1558131 magnetization       0.0365568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.34944783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69324172
  PAW double counting   =     84681.30640286   -92115.37007578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.55748754
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13440154 eV

  energy without entropy =    -1003.13440154  energy(sigma->0) =    -1003.13440154


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




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


    POTLOK:  cpu time      0.4994: real time      0.5010
    SETDIJ:  cpu time      1.7719: real time      1.7766
    TRIAL :  cpu time      1.7238: real time      1.7286
    CORREC:  cpu time      3.0605: real time      3.0693
    CHARGE:  cpu time      0.1406: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.1970: real time      7.2176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9531359E-06  (-0.2634853E-05)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1553883 magnetization       0.0365580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.32068880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69126116
  PAW double counting   =     84681.35465251   -92115.41272362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.58986877
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13440250 eV

  energy without entropy =    -1003.13440250  energy(sigma->0) =    -1003.13440250


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




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5043: real time      0.5057
    SETDIJ:  cpu time      1.7961: real time      1.8009
    TRIAL :  cpu time      1.7276: real time      1.7325
    CORREC:  cpu time      3.2894: real time      3.2986
    CHARGE:  cpu time      0.1440: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.4622: real time      7.4835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3045905E-05  (-0.8459411E-06)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1554219 magnetization       0.0365590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.25898463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68775365
  PAW double counting   =     84681.39840919   -92115.44042136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.66412741
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13440554 eV

  energy without entropy =    -1003.13440554  energy(sigma->0) =    -1003.13440554


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




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4965: real time      0.4979
    SETDIJ:  cpu time      1.7894: real time      1.7944
    TRIAL :  cpu time      1.7183: real time      1.7234
    CORREC:  cpu time      3.0552: real time      3.0637
    CHARGE:  cpu time      0.1366: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.1969: real time      7.2178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2333109E-06  (-0.2610345E-05)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1550534 magnetization       0.0365654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.26932079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68786173
  PAW double counting   =     84681.43658287   -92115.48797106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.64452353
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13440578 eV

  energy without entropy =    -1003.13440578  energy(sigma->0) =    -1003.13440578


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




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4349: real time      0.4364
    SETDIJ:  cpu time      1.8116: real time      1.8164
    TRIAL :  cpu time      1.6853: real time      1.6901
    CORREC:  cpu time      3.0384: real time      3.0468
    CHARGE:  cpu time      0.1368: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.1078: real time      7.1283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3582783E-05  (-0.6135036E-06)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1550921 magnetization       0.0365679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.21682533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68456727
  PAW double counting   =     84681.48707351   -92115.52883644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.70335339
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13440936 eV

  energy without entropy =    -1003.13440936  energy(sigma->0) =    -1003.13440936


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




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5038: real time      0.5052
    SETDIJ:  cpu time      1.7799: real time      1.7847
    TRIAL :  cpu time      1.7876: real time      1.7927
    CORREC:  cpu time      2.6245: real time      2.6315
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      6.8340: real time      6.8529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3229507E-06  ( 0.1591392E-05)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1549556 magnetization       0.0365696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.22788455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68479108
  PAW double counting   =     84681.51548692   -92115.56554788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.68422028
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13440968 eV

  energy without entropy =    -1003.13440968  energy(sigma->0) =    -1003.13440968


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




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4377: real time      0.4391
    SETDIJ:  cpu time      1.7761: real time      1.7809
    TRIAL :  cpu time      1.7160: real time      1.7209
    CORREC:  cpu time      3.3326: real time      3.3419
    CHARGE:  cpu time      0.1720: real time      0.1726
    --------------------------------------------
      LOOP:  cpu time      7.4352: real time      7.4566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1838096E-05  (-0.8356545E-06)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1549582 magnetization       0.0365740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.20795115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68371275
  PAW double counting   =     84681.51414220   -92115.55784774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.70943260
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13441152 eV

  energy without entropy =    -1003.13441152  energy(sigma->0) =    -1003.13441152


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




--------------------------------------- Iteration     13(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4655: real time      0.4667
    SETDIJ:  cpu time      1.7851: real time      1.7901
    TRIAL :  cpu time      1.7121: real time      1.7171
    CORREC:  cpu time      2.5953: real time      2.6020
    CHARGE:  cpu time      0.1366: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      6.6958: real time      6.7143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9482465E-06  ( 0.9330243E-06)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1548051 magnetization       0.0365758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.21557677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68368707
  PAW double counting   =     84681.54259738   -92115.59379836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.69428680
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13441247 eV

  energy without entropy =    -1003.13441247  energy(sigma->0) =    -1003.13441247


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




--------------------------------------- Iteration     13(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4380: real time      0.4392
    SETDIJ:  cpu time      1.7739: real time      1.7786
    TRIAL :  cpu time      1.6786: real time      1.6834
    CORREC:  cpu time      3.0491: real time      3.0579
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.0777: real time      7.0976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1907130E-05  (-0.5355080E-06)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1548307 magnetization       0.0365785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.19200892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68256024
  PAW double counting   =     84681.52678586   -92115.56822041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.72649617
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13441438 eV

  energy without entropy =    -1003.13441438  energy(sigma->0) =    -1003.13441438


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




--------------------------------------- Iteration     13(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4343: real time      0.4354
    SETDIJ:  cpu time      1.8075: real time      1.8124
    TRIAL :  cpu time      1.7347: real time      1.7397
    CORREC:  cpu time     12.4259: real time     12.4606
    CHARGE:  cpu time      0.1406: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time     16.5440: real time     16.5903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4572357E-06  (-0.5602026E-06)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1545386 magnetization       0.0366104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.20094598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68276654
  PAW double counting   =     84681.54280407   -92115.59000163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.71200285
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13441483 eV

  energy without entropy =    -1003.13441483  energy(sigma->0) =    -1003.13441483


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




--------------------------------------- Iteration     13(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4369: real time      0.4382
    SETDIJ:  cpu time      1.7834: real time      1.7881
    TRIAL :  cpu time      1.7437: real time      1.7489
    CORREC:  cpu time      3.0526: real time      3.0612
    CHARGE:  cpu time      0.1370: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.1547: real time      7.1751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6108501E-05  (-0.7302774E-05)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1533193 magnetization       0.0366577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.20593618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68095189
  PAW double counting   =     84681.62664421   -92115.69326997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.68577591
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13442094 eV

  energy without entropy =    -1003.13442094  energy(sigma->0) =    -1003.13442094


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




--------------------------------------- Iteration     13(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4369: real time      0.4383
    SETDIJ:  cpu time      1.7783: real time      1.7830
    TRIAL :  cpu time      1.6814: real time      1.6861
    CORREC:  cpu time      3.0532: real time      3.0617
    CHARGE:  cpu time      0.1368: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.0877: real time      7.1077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7426279E-05  (-0.1384407E-05)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1535362 magnetization       0.0366553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.06594663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67293609
  PAW double counting   =     84681.54136729   -92115.55447600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.87127413
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13442837 eV

  energy without entropy =    -1003.13442837  energy(sigma->0) =    -1003.13442837


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




--------------------------------------- Iteration     13(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4346: real time      0.4358
    SETDIJ:  cpu time      1.7755: real time      1.7802
    TRIAL :  cpu time      1.7955: real time      1.8007
    CORREC:  cpu time      3.1282: real time      3.1369
    CHARGE:  cpu time      0.1373: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2721: real time      7.2927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7554627E-06  (-0.5024127E-06)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1537438 magnetization       0.0366503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.10855003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67480873
  PAW double counting   =     84681.56486487   -92115.59483783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.81367988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13442912 eV

  energy without entropy =    -1003.13442912  energy(sigma->0) =    -1003.13442912


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




--------------------------------------- Iteration     13(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4378: real time      0.4389
    SETDIJ:  cpu time      1.7757: real time      1.7805
    TRIAL :  cpu time      1.7287: real time      1.7337
    CORREC:  cpu time      2.6480: real time      2.6551
    CHARGE:  cpu time      0.1557: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      6.7468: real time      6.7658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5018082E-06  ( 0.2501342E-05)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1540164 magnetization       0.0366389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.15100818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67693145
  PAW double counting   =     84681.56143142   -92115.60269078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.76205855
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13442962 eV

  energy without entropy =    -1003.13442962  energy(sigma->0) =    -1003.13442962


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




--------------------------------------- Iteration     13(  26)  ---------------------------------------


    POTLOK:  cpu time      0.5098: real time      0.5112
    SETDIJ:  cpu time      1.8566: real time      1.8617
    TRIAL :  cpu time      1.7627: real time      1.7677
    CORREC:  cpu time      2.6663: real time      2.6734
    CHARGE:  cpu time      0.1366: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      6.9329: real time      6.9524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1844353E-05  ( 0.9036464E-06)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1541002 magnetization       0.0366314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.21084976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68052477
  PAW double counting   =     84681.49450796   -92115.53898765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.70259181
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13443147 eV

  energy without entropy =    -1003.13443147  energy(sigma->0) =    -1003.13443147


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




--------------------------------------- Iteration     13(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4384: real time      0.4396
    SETDIJ:  cpu time      1.7640: real time      1.7687
    TRIAL :  cpu time      1.6917: real time      1.6965
    CORREC:  cpu time      3.0561: real time      3.0648
    CHARGE:  cpu time      0.1392: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.0905: real time      7.1104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3259032E-05  (-0.6607274E-07)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1541163 magnetization       0.0366331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.23731423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68309224
  PAW double counting   =     84681.36632865   -92115.39171632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.69779009
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13443473 eV

  energy without entropy =    -1003.13443473  energy(sigma->0) =    -1003.13443473


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




--------------------------------------- Iteration     13(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4361: real time      0.4374
    SETDIJ:  cpu time      1.7760: real time      1.7809
    TRIAL :  cpu time      1.7328: real time      1.7378
    CORREC:  cpu time      3.1375: real time      3.1462
    CHARGE:  cpu time      0.1432: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.2264: real time      7.2470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1371955E-06  (-0.2546712E-07)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1541226 magnetization       0.0366341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.24077472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68320730
  PAW double counting   =     84681.37294129   -92115.40035518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.69241830
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13443459 eV

  energy without entropy =    -1003.13443459  energy(sigma->0) =    -1003.13443459


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




--------------------------------------- Iteration     13(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4410: real time      0.4420
    SETDIJ:  cpu time      1.7701: real time      1.7750
    TRIAL :  cpu time      1.7037: real time      1.7087
    CORREC:  cpu time      3.1427: real time      3.1515
    EDDIAG:  cpu time      0.4654: real time      0.4665
    CHARGE:  cpu time      0.1468: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.6708: real time      7.6925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9412179E-07  (-0.1491079E-07)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1541258 magnetization       0.0366349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.68960412
  Ewald energy   TEWEN  =     -5711.82348070
  -Hartree energ DENC   =    -63964.24225038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68325102
  PAW double counting   =     84681.37653755   -92115.40489627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.69004143
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13443450 eV

  energy without entropy =    -1003.13443450  energy(sigma->0) =    -1003.13443450


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


  average scaling for gradient   0.3273


 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 -86.1883       2 -54.8582       3 -51.9059       4 -55.1955       5 -55.1018
       6 -50.7754       7 -50.6556       8 -52.1022       9 -50.3199      10-103.8400
      11-105.2175      12-104.0778      13-105.2199      14-105.4335      15-103.9686
      16-105.3600      17-106.3144      18-105.7174      19-105.4274      20-105.5002
      21-105.3532      22-104.2944      23-105.4963      24 -85.3695      25 -85.4543
      26 -86.3179      27 -85.2807      28 -85.4255      29 -85.6939      30 -85.2537
      31 -84.2812      32 -87.2418      33 -85.5412      34 -84.5006      35 -85.3664
      36 -85.5422      37 -86.3269      38-126.1021      39-122.9782      40-125.6304
      41-126.5644      42-127.8046      43-125.4970      44-125.4534      45-125.0609
      46-122.4053      47-123.4351      48-127.1549      49-125.4085      50-125.6329
      51-125.5523      52-125.3479      53-124.9412      54-125.2410      55-123.0702
      56-123.3559      57-122.6328      58-125.4194      59-126.5207      60-127.2372
      61-125.3792      62-125.5151      63-125.3837      64-124.6282      65-125.3395
      66-125.0736      67-125.3055      68-125.4680      69-122.6160      70-125.5228
      71-127.6286      72-122.5453      73-126.2813      74-123.8455      75-123.1403
      76-125.0443      77-127.6117      78-126.8608      79-126.7105      80-122.8521
      81-127.0188      82-124.3682      83-122.6070      84-125.9882      85-123.6878
      86-125.4220      87-125.8590      88-125.3676      89-125.5475      90-124.3792
      91-125.5186      92-123.7640      93-123.1337      94-126.7649      95-127.1367
      96-125.4699      97-125.4142      98-124.3607      99-124.9199     100-126.1171
     101-125.0412     102-126.9150     103-126.8610     104-127.1134     105-122.3807
     106-123.8914     107-125.6212     108-124.8355     109-123.3035
 
 
 
 E-fermi :   1.4113     XC(G=0):  -6.7459     alpha+bet : -6.1847

 Fermi energy:         1.4113282185

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1490      1.00000
      2    -141.0604      1.00000
      3    -140.8133      1.00000
      4    -138.0346      1.00000
      5    -137.8306      1.00000
      6    -136.7094      1.00000
      7    -136.5810      1.00000
      8    -136.2483      1.00000
      9    -113.5551      1.00000
     10    -107.1372      1.00000
     11    -106.5417      1.00000
     12    -106.3250      1.00000
     13    -106.3204      1.00000
     14    -106.2577      1.00000
     15    -106.2502      1.00000
     16    -106.1814      1.00000
     17    -106.1739      1.00000
     18    -106.0417      1.00000
     19    -106.0387      1.00000
     20    -105.1165      1.00000
     21    -104.9033      1.00000
     22    -104.7925      1.00000
     23    -104.6623      1.00000
     24     -95.3938      1.00000
     25     -95.3640      1.00000
     26     -95.3443      1.00000
     27     -95.3028      1.00000
     28     -95.2871      1.00000
     29     -95.2554      1.00000
     30     -95.0616      1.00000
     31     -95.0259      1.00000
     32     -95.0087      1.00000
     33     -92.3278      1.00000
     34     -92.2180      1.00000
     35     -92.2057      1.00000
     36     -92.1250      1.00000
     37     -92.0122      1.00000
     38     -91.9940      1.00000
     39     -90.9325      1.00000
     40     -90.9255      1.00000
     41     -90.9130      1.00000
     42     -90.8267      1.00000
     43     -90.7959      1.00000
     44     -90.7651      1.00000
     45     -90.4739      1.00000
     46     -90.4650      1.00000
     47     -90.4532      1.00000
     48     -69.5124      1.00000
     49     -69.4547      1.00000
     50     -69.4242      1.00000
     51     -66.9064      1.00000
     52     -66.8609      1.00000
     53     -66.8315      1.00000
     54     -66.2944      1.00000
     55     -66.2807      1.00000
     56     -66.2351      1.00000
     57     -66.0988      1.00000
     58     -66.0759      1.00000
     59     -66.0604      1.00000
     60     -66.0537      1.00000
     61     -66.0143      1.00000
     62     -66.0086      1.00000
     63     -66.0064      1.00000
     64     -66.0053      1.00000
     65     -66.0014      1.00000
     66     -65.9870      1.00000
     67     -65.9551      1.00000
     68     -65.9489      1.00000
     69     -65.9401      1.00000
     70     -65.9335      1.00000
     71     -65.9231      1.00000
     72     -65.9127      1.00000
     73     -65.8632      1.00000
     74     -65.8430      1.00000
     75     -65.8070      1.00000
     76     -65.7965      1.00000
     77     -65.7815      1.00000
     78     -65.7707      1.00000
     79     -65.7452      1.00000
     80     -65.7115      1.00000
     81     -64.8948      1.00000
     82     -64.8558      1.00000
     83     -64.7828      1.00000
     84     -64.6823      1.00000
     85     -64.6402      1.00000
     86     -64.5697      1.00000
     87     -64.5676      1.00000
     88     -64.5178      1.00000
     89     -64.4744      1.00000
     90     -64.4329      1.00000
     91     -64.3972      1.00000
     92     -64.3413      1.00000
     93     -26.5841      1.00000
     94     -25.9276      1.00000
     95     -25.7893      1.00000
     96     -25.3090      1.00000
     97     -25.0835      1.00000
     98     -25.0222      1.00000
     99     -25.0049      1.00000
    100     -24.8537      1.00000
    101     -24.7619      1.00000
    102     -24.7102      1.00000
    103     -24.5465      1.00000
    104     -24.4961      1.00000
    105     -24.3800      1.00000
    106     -24.2104      1.00000
    107     -23.8779      1.00000
    108     -23.8478      1.00000
    109     -23.7817      1.00000
    110     -23.6904      1.00000
    111     -23.4002      1.00000
    112     -23.2116      1.00000
    113     -23.1545      1.00000
    114     -23.1097      1.00000
    115     -23.0512      1.00000
    116     -23.0479      1.00000
    117     -23.0130      1.00000
    118     -22.9900      1.00000
    119     -22.8611      1.00000
    120     -22.7871      1.00000
    121     -22.7345      1.00000
    122     -22.6439      1.00000
    123     -22.5053      1.00000
    124     -22.3994      1.00000
    125     -22.2906      1.00000
    126     -22.2486      1.00000
    127     -22.2218      1.00000
    128     -22.1590      1.00000
    129     -22.1128      1.00000
    130     -22.1113      1.00000
    131     -22.0840      1.00000
    132     -22.0595      1.00000
    133     -22.0212      1.00000
    134     -21.9978      1.00000
    135     -21.9773      1.00000
    136     -21.9675      1.00000
    137     -21.9328      1.00000
    138     -21.8015      1.00000
    139     -21.7744      1.00000
    140     -21.7340      1.00000
    141     -21.5592      1.00000
    142     -21.4716      1.00000
    143     -21.3965      1.00000
    144     -21.2371      1.00000
    145     -21.1634      1.00000
    146     -21.0224      1.00000
    147     -20.8645      1.00000
    148     -20.7768      1.00000
    149     -20.4075      1.00000
    150     -20.3567      1.00000
    151     -20.0078      1.00000
    152     -19.9952      1.00000
    153     -19.9542      1.00000
    154     -19.8488      1.00000
    155     -19.5972      1.00000
    156     -19.3100      1.00000
    157     -19.2946      1.00000
    158     -19.1366      1.00000
    159     -19.0171      1.00000
    160     -18.9281      1.00000
    161     -18.8779      1.00000
    162     -18.8411      1.00000
    163     -18.6354      1.00000
    164     -18.4781      1.00000
    165     -15.0764      1.00000
    166     -14.3860      1.00000
    167     -14.0183      1.00000
    168     -13.8441      1.00000
    169     -13.3169      1.00000
    170     -12.8869      1.00000
    171     -12.8288      1.00000
    172     -12.6202      1.00000
    173     -12.4916      1.00000
    174     -12.3039      1.00000
    175     -12.0835      1.00000
    176     -11.9331      1.00000
    177     -11.6119      1.00000
    178     -11.5053      1.00000
    179     -11.3718      1.00000
    180     -11.3189      1.00000
    181     -11.0384      1.00000
    182     -10.9031      1.00000
    183     -10.8241      1.00000
    184     -10.6724      1.00000
    185     -10.6051      1.00000
    186     -10.5007      1.00000
    187     -10.3355      1.00000
    188     -10.2435      1.00000
    189     -10.1907      1.00000
    190     -10.0910      1.00000
    191      -9.9849      1.00000
    192      -9.8649      1.00000
    193      -9.8324      1.00000
    194      -9.6672      1.00000
    195      -9.5725      1.00000
    196      -9.4996      1.00000
    197      -9.3981      1.00000
    198      -9.3581      1.00000
    199      -9.3008      1.00000
    200      -9.1657      1.00000
    201      -9.0645      1.00000
    202      -9.0007      1.00000
    203      -8.9950      1.00000
    204      -8.9484      1.00000
    205      -8.8744      1.00000
    206      -8.8570      1.00000
    207      -8.8296      1.00000
    208      -8.7840      1.00000
    209      -8.7117      1.00000
    210      -8.6694      1.00000
    211      -8.6532      1.00000
    212      -8.5297      1.00000
    213      -8.4867      1.00000
    214      -8.4524      1.00000
    215      -8.3314      1.00000
    216      -8.2760      1.00000
    217      -8.2523      1.00000
    218      -8.1380      1.00000
    219      -8.0389      1.00000
    220      -8.0215      1.00000
    221      -7.9500      1.00000
    222      -7.8205      1.00000
    223      -7.7692      1.00000
    224      -7.7015      1.00000
    225      -7.6916      1.00000
    226      -7.6461      1.00000
    227      -7.5999      1.00000
    228      -7.5379      1.00000
    229      -7.4809      1.00000
    230      -7.4404      1.00000
    231      -7.4124      1.00000
    232      -7.3884      1.00000
    233      -7.3442      1.00000
    234      -7.2841      1.00000
    235      -7.0920      1.00000
    236      -7.0254      1.00000
    237      -6.9653      1.00000
    238      -6.9170      1.00000
    239      -6.8594      1.00000
    240      -6.7702      1.00000
    241      -6.7252      1.00000
    242      -6.6668      1.00000
    243      -6.6048      1.00000
    244      -6.5859      1.00000
    245      -6.5224      1.00000
    246      -6.5122      1.00000
    247      -6.4491      1.00000
    248      -6.4227      1.00000
    249      -6.3816      1.00000
    250      -6.3479      1.00000
    251      -6.3088      1.00000
    252      -6.2837      1.00000
    253      -6.2535      1.00000
    254      -6.2215      1.00000
    255      -6.2088      1.00000
    256      -6.1665      1.00000
    257      -6.1395      1.00000
    258      -6.1175      1.00000
    259      -6.0677      1.00000
    260      -6.0335      1.00000
    261      -6.0146      1.00000
    262      -5.9929      1.00000
    263      -5.9577      1.00000
    264      -5.9304      1.00000
    265      -5.9142      1.00000
    266      -5.8767      1.00000
    267      -5.8639      1.00000
    268      -5.8242      1.00000
    269      -5.8115      1.00000
    270      -5.8080      1.00000
    271      -5.7787      1.00000
    272      -5.7356      1.00000
    273      -5.6942      1.00000
    274      -5.6424      1.00000
    275      -5.6273      1.00000
    276      -5.6029      1.00000
    277      -5.6018      1.00000
    278      -5.5913      1.00000
    279      -5.5713      1.00000
    280      -5.5341      1.00000
    281      -5.5172      1.00000
    282      -5.4868      1.00000
    283      -5.4500      1.00000
    284      -5.4299      1.00000
    285      -5.4129      1.00000
    286      -5.3758      1.00000
    287      -5.3520      1.00000
    288      -5.3352      1.00000
    289      -5.3123      1.00000
    290      -5.2965      1.00000
    291      -5.2472      1.00000
    292      -5.2323      1.00000
    293      -5.2154      1.00000
    294      -5.1754      1.00000
    295      -5.1309      1.00000
    296      -5.1029      1.00000
    297      -5.0614      1.00000
    298      -5.0395      1.00000
    299      -5.0165      1.00000
    300      -4.9843      1.00000
    301      -4.9165      1.00000
    302      -4.8928      1.00000
    303      -4.8415      1.00000
    304      -4.8141      1.00000
    305      -4.7574      1.00000
    306      -4.7396      1.00000
    307      -4.6990      1.00000
    308      -4.6640      1.00000
    309      -4.6207      1.00000
    310      -4.5914      1.00000
    311      -4.5581      1.00000
    312      -4.5235      1.00000
    313      -4.4672      1.00000
    314      -4.4652      1.00000
    315      -4.3838      1.00000
    316      -4.3675      1.00000
    317      -4.3261      1.00000
    318      -4.3124      1.00000
    319      -4.2632      1.00000
    320      -4.2519      1.00000
    321      -4.2315      1.00000
    322      -4.2214      1.00000
    323      -4.1249      1.00000
    324      -4.0667      1.00000
    325      -4.0612      1.00000
    326      -4.0368      1.00000
    327      -4.0201      1.00000
    328      -3.9538      1.00000
    329      -3.9245      1.00000
    330      -3.9102      1.00000
    331      -3.8979      1.00000
    332      -3.8757      1.00000
    333      -3.8455      1.00000
    334      -3.8073      1.00000
    335      -3.7553      1.00000
    336      -3.7451      1.00000
    337      -3.7213      1.00000
    338      -3.7181      1.00000
    339      -3.7042      1.00000
    340      -3.6622      1.00000
    341      -3.6485      1.00000
    342      -3.5897      1.00000
    343      -3.5487      1.00000
    344      -3.5330      1.00000
    345      -3.4552      1.00000
    346      -3.3695      1.00000
    347      -3.3302      1.00000
    348      -3.3043      1.00000
    349      -3.2721      1.00000
    350      -3.2457      1.00000
    351      -3.2178      1.00000
    352      -3.1747      1.00000
    353      -3.1646      1.00000
    354      -3.0870      1.00000
    355      -3.0611      1.00000
    356      -3.0097      1.00000
    357      -2.9425      1.00000
    358      -2.9263      1.00000
    359      -2.8911      1.00000
    360      -2.8479      1.00000
    361      -2.8259      1.00000
    362      -2.7945      1.00000
    363      -2.7637      1.00000
    364      -2.6997      1.00000
    365      -2.6314      1.00000
    366      -2.5359      1.00000
    367      -2.5039      1.00000
    368      -2.4253      1.00000
    369      -2.3634      1.00000
    370      -2.2970      1.00000
    371      -2.1900      1.00000
    372      -1.9167      1.00000
    373      -1.8243      1.00000
    374      -1.8209      1.00000
    375      -1.7164      1.00000
    376      -1.6634      1.00000
    377      -1.5275      1.00000
    378      -1.4883      1.00000
    379      -1.3609      1.00000
    380      -1.1086      1.00000
    381      -0.1196      1.00000
    382      -0.1034      1.00000
    383      -0.0851      1.00000
    384      -0.0707      1.00000
    385      -0.0314      1.00000
    386       0.8987      1.00000
    387       3.1503      0.00000
    388       4.0720      0.00000
    389       4.1450      0.00000
    390       4.4155      0.00000
    391       4.4522      0.00000
    392       4.5032      0.00000
    393       4.7613      0.00000
    394       4.8224      0.00000
    395       4.9342      0.00000
    396       5.0926      0.00000
    397       5.1317      0.00000
    398       5.2437      0.00000
    399       5.2554      0.00000
    400       5.4055      0.00000
    401       5.4583      0.00000
    402       5.4762      0.00000
    403       5.5742      0.00000
    404       5.6316      0.00000
    405       5.6898      0.00000
    406       5.7237      0.00000
    407       5.7600      0.00000
    408       5.7816      0.00000
    409       5.9233      0.00000
    410       5.9686      0.00000
    411       6.0124      0.00000
    412       6.0281      0.00000
    413       6.0416      0.00000
    414       6.0988      0.00000
    415       6.1473      0.00000
    416       6.1979      0.00000
    417       6.2368      0.00000
    418       6.3020      0.00000
    419       6.3617      0.00000
    420       6.3986      0.00000
    421       6.4288      0.00000
    422       6.5141      0.00000
    423       6.5346      0.00000
    424       6.5391      0.00000
    425       6.6447      0.00000
    426       6.7169      0.00000
    427       6.7545      0.00000
    428       6.7719      0.00000
    429       6.8085      0.00000
    430       6.8697      0.00000
    431       6.9169      0.00000
    432       6.9349      0.00000
    433       6.9555      0.00000
    434       7.0306      0.00000
    435       7.0436      0.00000
    436       7.0672      0.00000
    437       7.1013      0.00000
    438       7.1456      0.00000
    439       7.1849      0.00000
    440       7.2139      0.00000
    441       7.2409      0.00000
    442       7.2848      0.00000
    443       7.3174      0.00000
    444       7.3598      0.00000
    445       7.4007      0.00000
    446       7.4450      0.00000
    447       7.4484      0.00000
    448       7.4696      0.00000
    449       7.4953      0.00000
    450       7.5398      0.00000
    451       7.5794      0.00000
    452       7.5872      0.00000
    453       7.6314      0.00000
    454       7.6424      0.00000
    455       7.6684      0.00000
    456       7.7032      0.00000
    457       7.7433      0.00000
    458       7.7602      0.00000
    459       7.7785      0.00000
    460       7.7950      0.00000
    461       7.8181      0.00000
    462       7.8487      0.00000
    463       7.8843      0.00000
    464       7.9227      0.00000
    465       7.9571      0.00000
    466       7.9838      0.00000
    467       8.0004      0.00000
    468       8.0283      0.00000
    469       8.0834      0.00000
    470       8.1105      0.00000
    471       8.1187      0.00000
    472       8.1340      0.00000
    473       8.1700      0.00000
    474       8.2040      0.00000
    475       8.2181      0.00000
    476       8.2444      0.00000
    477       8.2759      0.00000
    478       8.3306      0.00000
    479       8.3575      0.00000
    480       8.3680      0.00000
    481       8.3926      0.00000
    482       8.4319      0.00000
    483       8.4829      0.00000
    484       8.5181      0.00000
    485       8.5428      0.00000
    486       8.5734      0.00000
    487       8.5933      0.00000
    488       8.6074      0.00000
    489       8.6288      0.00000
    490       8.6707      0.00000
    491       8.7106      0.00000
    492       8.7464      0.00000
    493       8.7841      0.00000
    494       8.8360      0.00000
    495       8.8705      0.00000
    496       8.9008      0.00000
    497       8.9287      0.00000
    498       8.9830      0.00000
    499       8.9926      0.00000
    500       9.0527      0.00000
    501       9.0763      0.00000
    502       9.1086      0.00000
    503       9.1207      0.00000
    504       9.1770      0.00000
    505       9.2512      0.00000
    506       9.2623      0.00000
    507       9.2912      0.00000
    508       9.3179      0.00000
    509       9.3502      0.00000
    510       9.4276      0.00000
    511       9.4493      0.00000
    512       9.4737      0.00000
    513       9.5014      0.00000
    514       9.5210      0.00000
    515       9.5802      0.00000
    516       9.5989      0.00000
    517       9.6584      0.00000
    518       9.6769      0.00000
    519       9.7157      0.00000
    520       9.7361      0.00000
 Fermi energy:         1.4113282185

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1490      1.00000
      2    -141.0599      1.00000
      3    -140.8128      1.00000
      4    -138.0348      1.00000
      5    -137.8308      1.00000
      6    -136.7094      1.00000
      7    -136.5810      1.00000
      8    -136.2483      1.00000
      9    -113.4554      1.00000
     10    -107.1371      1.00000
     11    -106.5417      1.00000
     12    -106.3250      1.00000
     13    -106.3204      1.00000
     14    -106.2577      1.00000
     15    -106.2502      1.00000
     16    -106.1814      1.00000
     17    -106.1739      1.00000
     18    -106.0415      1.00000
     19    -106.0387      1.00000
     20    -105.1165      1.00000
     21    -104.9033      1.00000
     22    -104.7925      1.00000
     23    -104.6622      1.00000
     24     -95.3938      1.00000
     25     -95.3639      1.00000
     26     -95.3443      1.00000
     27     -95.3014      1.00000
     28     -95.2866      1.00000
     29     -95.2549      1.00000
     30     -95.0616      1.00000
     31     -95.0262      1.00000
     32     -95.0088      1.00000
     33     -92.3278      1.00000
     34     -92.2180      1.00000
     35     -92.2056      1.00000
     36     -92.1251      1.00000
     37     -92.0122      1.00000
     38     -91.9939      1.00000
     39     -90.9325      1.00000
     40     -90.9255      1.00000
     41     -90.9130      1.00000
     42     -90.8267      1.00000
     43     -90.7959      1.00000
     44     -90.7651      1.00000
     45     -90.4739      1.00000
     46     -90.4650      1.00000
     47     -90.4531      1.00000
     48     -69.3908      1.00000
     49     -69.3352      1.00000
     50     -69.3321      1.00000
     51     -66.9063      1.00000
     52     -66.8608      1.00000
     53     -66.8315      1.00000
     54     -66.2943      1.00000
     55     -66.2807      1.00000
     56     -66.2351      1.00000
     57     -66.0988      1.00000
     58     -66.0759      1.00000
     59     -66.0604      1.00000
     60     -66.0536      1.00000
     61     -66.0143      1.00000
     62     -66.0086      1.00000
     63     -66.0064      1.00000
     64     -66.0053      1.00000
     65     -66.0014      1.00000
     66     -65.9869      1.00000
     67     -65.9551      1.00000
     68     -65.9489      1.00000
     69     -65.9401      1.00000
     70     -65.9335      1.00000
     71     -65.9231      1.00000
     72     -65.9127      1.00000
     73     -65.8632      1.00000
     74     -65.8430      1.00000
     75     -65.8070      1.00000
     76     -65.7961      1.00000
     77     -65.7815      1.00000
     78     -65.7707      1.00000
     79     -65.7450      1.00000
     80     -65.7115      1.00000
     81     -64.8948      1.00000
     82     -64.8558      1.00000
     83     -64.7828      1.00000
     84     -64.6823      1.00000
     85     -64.6402      1.00000
     86     -64.5697      1.00000
     87     -64.5676      1.00000
     88     -64.5178      1.00000
     89     -64.4744      1.00000
     90     -64.4328      1.00000
     91     -64.3972      1.00000
     92     -64.3413      1.00000
     93     -26.5796      1.00000
     94     -25.9276      1.00000
     95     -25.7887      1.00000
     96     -25.3078      1.00000
     97     -25.0809      1.00000
     98     -25.0166      1.00000
     99     -25.0040      1.00000
    100     -24.8536      1.00000
    101     -24.7535      1.00000
    102     -24.7100      1.00000
    103     -24.5465      1.00000
    104     -24.4918      1.00000
    105     -24.3769      1.00000
    106     -24.2104      1.00000
    107     -23.8762      1.00000
    108     -23.8458      1.00000
    109     -23.7798      1.00000
    110     -23.6692      1.00000
    111     -23.3987      1.00000
    112     -23.2104      1.00000
    113     -23.1545      1.00000
    114     -23.1095      1.00000
    115     -23.0507      1.00000
    116     -23.0475      1.00000
    117     -23.0128      1.00000
    118     -22.9811      1.00000
    119     -22.8486      1.00000
    120     -22.7869      1.00000
    121     -22.7343      1.00000
    122     -22.6439      1.00000
    123     -22.5052      1.00000
    124     -22.3993      1.00000
    125     -22.2899      1.00000
    126     -22.2481      1.00000
    127     -22.2205      1.00000
    128     -22.1568      1.00000
    129     -22.1124      1.00000
    130     -22.1112      1.00000
    131     -22.0838      1.00000
    132     -22.0570      1.00000
    133     -22.0195      1.00000
    134     -21.9974      1.00000
    135     -21.9755      1.00000
    136     -21.9643      1.00000
    137     -21.9324      1.00000
    138     -21.8011      1.00000
    139     -21.7744      1.00000
    140     -21.7340      1.00000
    141     -21.5578      1.00000
    142     -21.4370      1.00000
    143     -21.3820      1.00000
    144     -21.2343      1.00000
    145     -21.1606      1.00000
    146     -21.0165      1.00000
    147     -20.8641      1.00000
    148     -20.7758      1.00000
    149     -20.4074      1.00000
    150     -20.3566      1.00000
    151     -20.0066      1.00000
    152     -19.9949      1.00000
    153     -19.9542      1.00000
    154     -19.8486      1.00000
    155     -19.5971      1.00000
    156     -19.3100      1.00000
    157     -19.2946      1.00000
    158     -19.1366      1.00000
    159     -19.0171      1.00000
    160     -18.9280      1.00000
    161     -18.8778      1.00000
    162     -18.8410      1.00000
    163     -18.6354      1.00000
    164     -18.4780      1.00000
    165     -15.0715      1.00000
    166     -14.3860      1.00000
    167     -14.0171      1.00000
    168     -13.8386      1.00000
    169     -13.3144      1.00000
    170     -12.8846      1.00000
    171     -12.8286      1.00000
    172     -12.6179      1.00000
    173     -12.4855      1.00000
    174     -12.3030      1.00000
    175     -12.0831      1.00000
    176     -11.9301      1.00000
    177     -11.6105      1.00000
    178     -11.5046      1.00000
    179     -11.3697      1.00000
    180     -11.3134      1.00000
    181     -11.0351      1.00000
    182     -10.8947      1.00000
    183     -10.8210      1.00000
    184     -10.6697      1.00000
    185     -10.6021      1.00000
    186     -10.5000      1.00000
    187     -10.3348      1.00000
    188     -10.2430      1.00000
    189     -10.1860      1.00000
    190     -10.0906      1.00000
    191      -9.9839      1.00000
    192      -9.8613      1.00000
    193      -9.8310      1.00000
    194      -9.6659      1.00000
    195      -9.5723      1.00000
    196      -9.4992      1.00000
    197      -9.3971      1.00000
    198      -9.3553      1.00000
    199      -9.2999      1.00000
    200      -9.1644      1.00000
    201      -9.0612      1.00000
    202      -8.9994      1.00000
    203      -8.9941      1.00000
    204      -8.9469      1.00000
    205      -8.8738      1.00000
    206      -8.8554      1.00000
    207      -8.8272      1.00000
    208      -8.7804      1.00000
    209      -8.7099      1.00000
    210      -8.6673      1.00000
    211      -8.6509      1.00000
    212      -8.5292      1.00000
    213      -8.4843      1.00000
    214      -8.4496      1.00000
    215      -8.3308      1.00000
    216      -8.2585      1.00000
    217      -8.2453      1.00000
    218      -8.1352      1.00000
    219      -8.0371      1.00000
    220      -8.0190      1.00000
    221      -7.9475      1.00000
    222      -7.8163      1.00000
    223      -7.7625      1.00000
    224      -7.6998      1.00000
    225      -7.6852      1.00000
    226      -7.6440      1.00000
    227      -7.5972      1.00000
    228      -7.5348      1.00000
    229      -7.4796      1.00000
    230      -7.4397      1.00000
    231      -7.4056      1.00000
    232      -7.3869      1.00000
    233      -7.3375      1.00000
    234      -7.2836      1.00000
    235      -7.0910      1.00000
    236      -7.0232      1.00000
    237      -6.9632      1.00000
    238      -6.9150      1.00000
    239      -6.8575      1.00000
    240      -6.7691      1.00000
    241      -6.7170      1.00000
    242      -6.6648      1.00000
    243      -6.6037      1.00000
    244      -6.5823      1.00000
    245      -6.5201      1.00000
    246      -6.5098      1.00000
    247      -6.4480      1.00000
    248      -6.4200      1.00000
    249      -6.3782      1.00000
    250      -6.3220      1.00000
    251      -6.2878      1.00000
    252      -6.2776      1.00000
    253      -6.2362      1.00000
    254      -6.2177      1.00000
    255      -6.2020      1.00000
    256      -6.1627      1.00000
    257      -6.1341      1.00000
    258      -6.1100      1.00000
    259      -6.0661      1.00000
    260      -6.0275      1.00000
    261      -6.0134      1.00000
    262      -5.9916      1.00000
    263      -5.9544      1.00000
    264      -5.9257      1.00000
    265      -5.9118      1.00000
    266      -5.8728      1.00000
    267      -5.8618      1.00000
    268      -5.8204      1.00000
    269      -5.8109      1.00000
    270      -5.8049      1.00000
    271      -5.7762      1.00000
    272      -5.7347      1.00000
    273      -5.6934      1.00000
    274      -5.6408      1.00000
    275      -5.6264      1.00000
    276      -5.6015      1.00000
    277      -5.6000      1.00000
    278      -5.5881      1.00000
    279      -5.5705      1.00000
    280      -5.5322      1.00000
    281      -5.5134      1.00000
    282      -5.4853      1.00000
    283      -5.4484      1.00000
    284      -5.4293      1.00000
    285      -5.4124      1.00000
    286      -5.3747      1.00000
    287      -5.3508      1.00000
    288      -5.3342      1.00000
    289      -5.3109      1.00000
    290      -5.2940      1.00000
    291      -5.2457      1.00000
    292      -5.2309      1.00000
    293      -5.2144      1.00000
    294      -5.1728      1.00000
    295      -5.1280      1.00000
    296      -5.0967      1.00000
    297      -5.0596      1.00000
    298      -5.0387      1.00000
    299      -5.0146      1.00000
    300      -4.9801      1.00000
    301      -4.9158      1.00000
    302      -4.8911      1.00000
    303      -4.8380      1.00000
    304      -4.8021      1.00000
    305      -4.7548      1.00000
    306      -4.7296      1.00000
    307      -4.6939      1.00000
    308      -4.6624      1.00000
    309      -4.6189      1.00000
    310      -4.5871      1.00000
    311      -4.5577      1.00000
    312      -4.5217      1.00000
    313      -4.4643      1.00000
    314      -4.4622      1.00000
    315      -4.3826      1.00000
    316      -4.3656      1.00000
    317      -4.3239      1.00000
    318      -4.3077      1.00000
    319      -4.2629      1.00000
    320      -4.2506      1.00000
    321      -4.2311      1.00000
    322      -4.2201      1.00000
    323      -4.1246      1.00000
    324      -4.0638      1.00000
    325      -4.0590      1.00000
    326      -4.0313      1.00000
    327      -4.0171      1.00000
    328      -3.9524      1.00000
    329      -3.9226      1.00000
    330      -3.9069      1.00000
    331      -3.8971      1.00000
    332      -3.8748      1.00000
    333      -3.8451      1.00000
    334      -3.8062      1.00000
    335      -3.7547      1.00000
    336      -3.7435      1.00000
    337      -3.7203      1.00000
    338      -3.7153      1.00000
    339      -3.7037      1.00000
    340      -3.6602      1.00000
    341      -3.6478      1.00000
    342      -3.5888      1.00000
    343      -3.5481      1.00000
    344      -3.5317      1.00000
    345      -3.4543      1.00000
    346      -3.3692      1.00000
    347      -3.3300      1.00000
    348      -3.3037      1.00000
    349      -3.2716      1.00000
    350      -3.2359      1.00000
    351      -3.2165      1.00000
    352      -3.1718      1.00000
    353      -3.1622      1.00000
    354      -3.0810      1.00000
    355      -3.0558      1.00000
    356      -3.0047      1.00000
    357      -2.9409      1.00000
    358      -2.9253      1.00000
    359      -2.8908      1.00000
    360      -2.8476      1.00000
    361      -2.8249      1.00000
    362      -2.7936      1.00000
    363      -2.7604      1.00000
    364      -2.6969      1.00000
    365      -2.6299      1.00000
    366      -2.5356      1.00000
    367      -2.5035      1.00000
    368      -2.4249      1.00000
    369      -2.3633      1.00000
    370      -2.2963      1.00000
    371      -2.1898      1.00000
    372      -1.9166      1.00000
    373      -1.8242      1.00000
    374      -1.8209      1.00000
    375      -1.7156      1.00000
    376      -1.6633      1.00000
    377      -1.5274      1.00000
    378      -1.4882      1.00000
    379      -1.3608      1.00000
    380      -1.1082      1.00000
    381       0.0631      1.00000
    382       0.0705      1.00000
    383       0.0856      1.00000
    384       0.0994      1.00000
    385       0.3520      1.00000
    386       2.3725      0.00000
    387       3.2379      0.00000
    388       4.1389      0.00000
    389       4.2198      0.00000
    390       4.4395      0.00000
    391       4.5295      0.00000
    392       4.6475      0.00000
    393       4.8264      0.00000
    394       4.8539      0.00000
    395       5.0201      0.00000
    396       5.1725      0.00000
    397       5.2248      0.00000
    398       5.2752      0.00000
    399       5.3308      0.00000
    400       5.4380      0.00000
    401       5.4903      0.00000
    402       5.5023      0.00000
    403       5.6192      0.00000
    404       5.6531      0.00000
    405       5.7156      0.00000
    406       5.7851      0.00000
    407       5.7959      0.00000
    408       5.8166      0.00000
    409       5.9796      0.00000
    410       5.9915      0.00000
    411       6.0187      0.00000
    412       6.0464      0.00000
    413       6.0844      0.00000
    414       6.1473      0.00000
    415       6.1610      0.00000
    416       6.2193      0.00000
    417       6.2794      0.00000
    418       6.3128      0.00000
    419       6.3878      0.00000
    420       6.4243      0.00000
    421       6.4417      0.00000
    422       6.5353      0.00000
    423       6.5443      0.00000
    424       6.5920      0.00000
    425       6.6541      0.00000
    426       6.7230      0.00000
    427       6.7729      0.00000
    428       6.7951      0.00000
    429       6.8191      0.00000
    430       6.8955      0.00000
    431       6.9290      0.00000
    432       6.9445      0.00000
    433       6.9986      0.00000
    434       7.0460      0.00000
    435       7.0533      0.00000
    436       7.0797      0.00000
    437       7.1205      0.00000
    438       7.1748      0.00000
    439       7.1985      0.00000
    440       7.2307      0.00000
    441       7.2574      0.00000
    442       7.2939      0.00000
    443       7.3286      0.00000
    444       7.3649      0.00000
    445       7.4160      0.00000
    446       7.4544      0.00000
    447       7.4618      0.00000
    448       7.4833      0.00000
    449       7.5106      0.00000
    450       7.5437      0.00000
    451       7.5892      0.00000
    452       7.5934      0.00000
    453       7.6378      0.00000
    454       7.6519      0.00000
    455       7.6899      0.00000
    456       7.7151      0.00000
    457       7.7510      0.00000
    458       7.7737      0.00000
    459       7.7967      0.00000
    460       7.8062      0.00000
    461       7.8330      0.00000
    462       7.8549      0.00000
    463       7.8981      0.00000
    464       7.9366      0.00000
    465       7.9717      0.00000
    466       8.0010      0.00000
    467       8.0115      0.00000
    468       8.0366      0.00000
    469       8.0933      0.00000
    470       8.1161      0.00000
    471       8.1298      0.00000
    472       8.1437      0.00000
    473       8.1786      0.00000
    474       8.2126      0.00000
    475       8.2220      0.00000
    476       8.2636      0.00000
    477       8.2826      0.00000
    478       8.3392      0.00000
    479       8.3671      0.00000
    480       8.3772      0.00000
    481       8.4154      0.00000
    482       8.4390      0.00000
    483       8.4954      0.00000
    484       8.5285      0.00000
    485       8.5581      0.00000
    486       8.5784      0.00000
    487       8.6029      0.00000
    488       8.6142      0.00000
    489       8.6362      0.00000
    490       8.6852      0.00000
    491       8.7158      0.00000
    492       8.7565      0.00000
    493       8.7989      0.00000
    494       8.8561      0.00000
    495       8.8848      0.00000
    496       8.9092      0.00000
    497       8.9481      0.00000
    498       8.9891      0.00000
    499       8.9977      0.00000
    500       9.0547      0.00000
    501       9.0878      0.00000
    502       9.1163      0.00000
    503       9.1341      0.00000
    504       9.1998      0.00000
    505       9.2581      0.00000
    506       9.2690      0.00000
    507       9.3055      0.00000
    508       9.3262      0.00000
    509       9.3622      0.00000
    510       9.4443      0.00000
    511       9.4538      0.00000
    512       9.4888      0.00000
    513       9.5095      0.00000
    514       9.5278      0.00000
    515       9.5859      0.00000
    516       9.6114      0.00000
    517       9.6660      0.00000
    518       9.6898      0.00000
    519       9.7274      0.00000
    520       9.7747      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
-79.965  15.974 -16.256  -0.003   0.007  -0.009  -0.002   0.007
 15.974   3.731  -6.565  -0.001  -0.010   0.002  -0.002  -0.011
-16.256  -6.565  15.479   0.001   0.013  -0.002  -0.003   0.004
 -0.003  -0.001   0.001 -72.968   0.003  -0.013 -63.623   0.004
  0.007  -0.010   0.013   0.003 -72.937  -0.004   0.004 -63.594
 -0.009   0.002  -0.002  -0.013  -0.004 -72.980  -0.011  -0.003
 -0.002  -0.002  -0.003 -63.623   0.004  -0.011 -55.529   0.004
  0.007  -0.011   0.004   0.004 -63.594  -0.003   0.004 -55.502
 -0.008   0.001  -0.004  -0.011  -0.003 -63.634  -0.009  -0.002
  0.011   0.006  -0.029   8.754  -0.008  -0.009   5.164  -0.010
  0.046   0.020  -0.063  -0.008   8.749  -0.006  -0.010   5.141
 -0.002   0.002  -0.013  -0.009  -0.006   8.748  -0.008  -0.004
 -0.014   0.004  -0.007  -0.006  -0.002   0.002  -0.005  -0.002
  0.005   0.004  -0.000   0.017   0.002  -0.002   0.014   0.001
  0.028   0.004   0.046  -0.001   0.019   0.003  -0.001   0.011
 -0.004   0.002  -0.013  -0.002  -0.005   0.015  -0.002  -0.003
 -0.007   0.001  -0.002  -0.003  -0.001  -0.005  -0.002  -0.001
  0.013  -0.003   0.002   0.004   0.000  -0.003   0.003   0.000
  0.007  -0.001  -0.021  -0.014  -0.007   0.000  -0.016  -0.007
  0.014   0.011  -0.105  -0.001  -0.045   0.001   0.001  -0.038
  0.002  -0.004   0.013   0.000   0.007  -0.014   0.000   0.005
  0.006  -0.001   0.002   0.002   0.000   0.003   0.004   0.000
 -0.013   0.001  -0.002  -0.001   0.001   0.008   0.000   0.002
 -0.016  -0.009   0.007   0.019   0.012   0.001   0.018   0.013
 -0.038  -0.045   0.022   0.000   0.067  -0.004   0.000   0.067
 -0.002   0.005  -0.000   0.001  -0.008   0.020   0.002  -0.007
 -0.005   0.001  -0.002  -0.004   0.001   0.000  -0.004   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.000   0.002   0.000   0.001   0.003   0.001   0.001
 -0.002  -0.000   0.008   0.010   0.004   0.001   0.006   0.003
 -0.011  -0.001   0.033  -0.002   0.003   0.002  -0.002  -0.000
  0.002   0.000  -0.007   0.001   0.004   0.010   0.001   0.003
 -0.000  -0.000   0.001  -0.003  -0.001  -0.001  -0.002  -0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000  -0.000
  0.002   0.001  -0.001   0.002   0.000   0.005   0.002   0.000
  0.003   0.002   0.000   0.002  -0.003  -0.006   0.002  -0.003
  0.002   0.003   0.003  -0.029  -0.002  -0.006  -0.030  -0.004
  0.010   0.014   0.004   0.007   0.026  -0.011   0.007   0.015
 -0.003  -0.003   0.001  -0.006  -0.017  -0.030  -0.005  -0.014
  0.001   0.001  -0.001   0.006   0.003   0.005   0.006   0.002
 -0.000   0.000  -0.000  -0.006   0.001   0.003  -0.005   0.001
 pseudopotential strength for first ion, spin component:           2
-79.932  15.942 -16.260  -0.003  -0.017  -0.004  -0.003  -0.017
 15.942   3.753  -6.498  -0.002   0.003  -0.001  -0.002   0.004
-16.260  -6.498  15.869  -0.006  -0.046   0.002  -0.004  -0.027
 -0.003  -0.002  -0.006 -72.884   0.002   0.000 -63.562   0.003
 -0.017   0.003  -0.046   0.002 -72.892   0.001   0.003 -63.547
 -0.004  -0.001   0.002   0.000   0.001 -72.883  -0.000  -0.001
 -0.003  -0.002  -0.004 -63.562   0.003  -0.000 -55.480   0.004
 -0.017   0.004  -0.027   0.003 -63.547  -0.001   0.004 -55.453
 -0.004  -0.002   0.001  -0.000  -0.001 -63.561  -0.001  -0.003
  0.005   0.004  -0.000   8.826  -0.016   0.006   5.242  -0.018
 -0.025  -0.002   0.056  -0.016   8.620   0.021  -0.018   5.013
  0.006   0.004  -0.012   0.006   0.021   8.829   0.006   0.023
  0.000  -0.003   0.005  -0.003  -0.001   0.003  -0.004  -0.001
  0.003   0.008  -0.008   0.017  -0.001  -0.001   0.018  -0.001
  0.004   0.063  -0.071  -0.005  -0.010   0.005  -0.005  -0.006
 -0.000  -0.011   0.014  -0.001   0.001   0.016  -0.001   0.001
  0.001  -0.001   0.001  -0.005  -0.000  -0.003  -0.005  -0.001
 -0.004   0.001   0.002  -0.000  -0.001  -0.004  -0.001  -0.000
  0.011  -0.004  -0.024  -0.005  -0.002  -0.001  -0.002  -0.002
  0.095  -0.031  -0.148   0.004   0.010  -0.001   0.003   0.008
 -0.016   0.006   0.023  -0.001  -0.002  -0.006  -0.000  -0.002
 -0.001   0.000   0.000   0.004  -0.000  -0.000   0.004  -0.000
  0.008   0.003  -0.000   0.005   0.003   0.001   0.006   0.003
 -0.025  -0.013   0.007  -0.034  -0.003   0.003  -0.035  -0.002
 -0.184  -0.084   0.041  -0.001  -0.055  -0.002  -0.001  -0.052
  0.031   0.013  -0.006   0.003   0.007  -0.032   0.003   0.007
  0.003   0.001  -0.000   0.001   0.001   0.005   0.001   0.001
 -0.001  -0.000   0.002  -0.000   0.000  -0.001  -0.000   0.000
 -0.002  -0.000   0.005  -0.004  -0.004   0.004  -0.003  -0.003
 -0.001  -0.001   0.000   0.026   0.011  -0.001   0.019   0.007
 -0.005  -0.003  -0.002  -0.000   0.069  -0.001  -0.000   0.049
  0.001   0.001   0.000  -0.001  -0.015   0.026  -0.001  -0.011
 -0.001  -0.000   0.002  -0.004  -0.001  -0.004  -0.003  -0.000
  0.000  -0.000  -0.000   0.002   0.000  -0.001   0.001   0.000
  0.002   0.001   0.001   0.000  -0.000   0.002   0.000  -0.000
  0.003   0.003   0.001   0.003   0.010  -0.005   0.005   0.010
  0.002  -0.000   0.002  -0.021  -0.022   0.005  -0.034  -0.023
  0.010  -0.003   0.009  -0.003  -0.133   0.011  -0.002  -0.144
 -0.002   0.000  -0.002   0.005   0.034  -0.021   0.004   0.035
  0.001   0.001  -0.000   0.005   0.001   0.001   0.006   0.001
 -0.000  -0.000   0.000  -0.002  -0.001   0.001  -0.003  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000
  0.005   1.101  -0.001  -0.088  -0.131  -0.046   0.095   0.140   0.049  -0.003  -0.006  -0.001   0.009  -0.058  -0.319   0.044
  0.005  -0.001   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.088   0.000   2.040   0.120   0.008  -0.060  -0.128  -0.008   0.003   0.003   0.000  -0.024   0.022  -0.005  -0.022
 -0.001  -0.131   0.003   0.120   2.894  -0.050  -0.128  -0.971   0.054   0.003   0.026  -0.001  -0.008  -0.043  -0.136   0.003
  0.000  -0.046  -0.000   0.008  -0.050   2.034  -0.008   0.054  -0.053   0.000  -0.001   0.003  -0.035  -0.023   0.030   0.006
 -0.000   0.095  -0.000  -0.060  -0.128  -0.008   0.086   0.137   0.009  -0.002  -0.004  -0.000   0.026  -0.025   0.006   0.024
  0.001   0.140  -0.003  -0.128  -0.971   0.054   0.137   1.058  -0.057  -0.004  -0.027   0.001   0.009   0.047   0.148  -0.004
 -0.000   0.049   0.000  -0.008   0.054  -0.053   0.009  -0.057   0.079  -0.000   0.001  -0.002   0.038   0.025  -0.033  -0.007
  0.000  -0.003   0.000   0.003   0.003   0.000  -0.002  -0.004  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.001
  0.001  -0.006   0.000   0.003   0.026  -0.001  -0.004  -0.027   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.004   0.000
  0.000  -0.001  -0.000   0.000  -0.001   0.003  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.001  -0.001   0.001   0.001
  0.000   0.009   0.000  -0.024  -0.008  -0.035   0.026   0.009   0.038  -0.001  -0.000  -0.001   2.000  -0.002   0.005  -0.002
 -0.000  -0.058   0.000   0.022  -0.043  -0.023  -0.025   0.047   0.025   0.002  -0.001  -0.001  -0.002   1.997  -0.016   0.001
 -0.001  -0.319   0.000  -0.005  -0.136   0.030   0.006   0.148  -0.033  -0.000  -0.004   0.001   0.005  -0.016   1.895   0.017
  0.000   0.044   0.000  -0.022   0.003   0.006   0.024  -0.004  -0.007  -0.001   0.000   0.001  -0.002   0.001   0.017   1.999
 -0.000   0.004   0.000   0.010  -0.002  -0.024  -0.010   0.002   0.026  -0.000  -0.000  -0.001  -0.003   0.002   0.003  -0.000
 -0.000   0.002  -0.000  -0.002  -0.002   0.000   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.009   0.001  -0.001  -0.000
 -0.000   0.007   0.000   0.006   0.009   0.001  -0.007  -0.010  -0.000   0.000   0.000   0.000   0.001  -0.011   0.001  -0.001
 -0.001   0.027   0.000   0.008   0.074  -0.005  -0.008  -0.081   0.005   0.000   0.002  -0.000  -0.001   0.001  -0.007  -0.000
  0.000  -0.002  -0.000   0.000  -0.013   0.008   0.000   0.014  -0.009   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.012
 -0.000   0.000  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   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   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000   0.001   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   0.004   0.000   0.001   0.011  -0.001  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.002   0.000   0.002  -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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.001   0.001
  0.000   0.002   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.007   0.001  -0.000   0.002
  0.000  -0.001  -0.000  -0.010  -0.011  -0.000   0.005   0.009   0.000  -0.000  -0.000  -0.000  -0.001  -0.005   0.000   0.001
  0.002  -0.006  -0.000  -0.003  -0.046   0.002   0.004   0.038  -0.002  -0.000  -0.001   0.000  -0.001  -0.001  -0.006  -0.001
 -0.000   0.001   0.000   0.000   0.008  -0.010   0.000  -0.008   0.005  -0.000   0.000  -0.000   0.000   0.001   0.002  -0.004
  0.000   0.000   0.000   0.001   0.001   0.001  -0.000  -0.001  -0.001   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   0.000   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   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
  0.000  -0.001  -0.000   0.000  -0.005  -0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.000   0.000   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  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000
  0.000   0.637  -0.001  -0.105  -0.483   0.004   0.114   0.527  -0.004  -0.003  -0.015   0.000  -0.019   0.019   0.255  -0.057
 -0.000  -0.001   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   0.000
  0.000  -0.105   0.000   0.023   0.072   0.004  -0.022  -0.078  -0.003   0.001   0.002   0.000   0.004  -0.071  -0.016   0.003
 -0.001  -0.483   0.001   0.072   0.331   0.001  -0.078  -0.370   0.000   0.002   0.010   0.000   0.007  -0.021  -0.192   0.027
  0.000   0.004  -0.000   0.004   0.001   0.010  -0.003   0.000  -0.008   0.000   0.000   0.001  -0.017  -0.003  -0.004  -0.070
 -0.000   0.114  -0.000  -0.022  -0.078  -0.003   0.021   0.086   0.003  -0.001  -0.002  -0.000  -0.005   0.077   0.017  -0.003
  0.001   0.527  -0.001  -0.078  -0.370   0.000   0.086   0.413  -0.002  -0.002  -0.012   0.000  -0.008   0.022   0.209  -0.029
 -0.000  -0.004   0.000  -0.003   0.000  -0.008   0.003  -0.002   0.005  -0.000   0.000  -0.000   0.018   0.004   0.004   0.076
 -0.000  -0.003   0.000   0.001   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.003  -0.000   0.000
 -0.001  -0.015   0.000   0.002   0.010   0.000  -0.002  -0.012   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.007   0.001
  0.000   0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.003
 -0.000  -0.019   0.000   0.004   0.007  -0.017  -0.005  -0.008   0.018   0.000   0.000  -0.001  -0.004  -0.001  -0.007  -0.000
  0.000   0.019  -0.000  -0.071  -0.021  -0.003   0.077   0.022   0.004  -0.003  -0.001  -0.000  -0.001  -0.006   0.008  -0.004
  0.001   0.255  -0.002  -0.016  -0.192  -0.004   0.017   0.209   0.004  -0.000  -0.007  -0.000  -0.007   0.008   0.083  -0.020
 -0.000  -0.057   0.000   0.003   0.027  -0.070  -0.003  -0.029   0.076   0.000   0.001  -0.003  -0.000  -0.004  -0.020  -0.003
 -0.000  -0.004   0.000   0.013   0.002   0.001  -0.014  -0.002  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.002   0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.001
  0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.010  -0.001   0.000
  0.001  -0.017   0.000   0.002   0.012  -0.000  -0.002  -0.012   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.001   0.003
 -0.000   0.005  -0.000  -0.001  -0.004   0.001   0.001   0.004  -0.001  -0.000  -0.000   0.000   0.001   0.000   0.003   0.010
 -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   0.001   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
 -0.001  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -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   0.000  -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   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.000   0.001
  0.000   0.002  -0.000   0.005  -0.002  -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.008   0.002  -0.000
  0.001   0.007  -0.000  -0.001  -0.001   0.001   0.001   0.007  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.013  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.005  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000   0.000  -0.001   0.008
 -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -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   0.000
  0.000   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   0.000  -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  -0.000  -0.000   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
 -0.000  -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  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0064: real time      0.0064
    FORNL :  cpu time      0.2532: real time      0.2539
    STRESS:  cpu time      2.6382: real time      2.6452
    FORCOR:  cpu time      0.4546: real time      0.4561
    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  1006.68960  1006.68960  1006.68960
  Ewald     804.29169 -2356.20228 -4160.25774   636.49804   962.72409  -346.24585
  Hartree 23775.88045 20924.65406 19263.70854   476.35932   970.92002  -366.88745
  E(xc)   -4579.18005 -4579.11990 -4578.18467    -0.52936     0.40706    -0.26475
  Local  -39983.90203-33970.67716-30489.79755 -1109.39011 -1939.49530   712.38685
  n-local   445.91230   430.82867   417.80902     9.22516    -5.70362     1.65487
  augment  3755.96239  3755.78995  3753.72474    -1.13254     0.83255    -0.37177
  Kinetic 14774.38570 14788.38672 14786.11236   -11.12789    10.37489    -0.23466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04006     0.34966    -0.19571    -0.09737     0.05969     0.03722
  in kB       0.02822     0.24638    -0.13790    -0.06861     0.04206     0.02622
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2273.83
      direct lattice vectors                 reciprocal lattice vectors
    13.709732112  0.197735316  0.050797202     0.072345480  0.041245890  0.000139355
    -6.682772577 11.722048735 -0.128721626    -0.001223613  0.084620997  0.000843483
     0.052293171 -0.139141686 14.035005732    -0.000273064  0.000626817  0.071257648

  length of vectors
    13.711252102 13.493792837 14.035792848     0.083277316  0.084634046  0.071260928


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.765E+03 0.463E+03 -.108E+04   -.764E+03 -.460E+03 0.109E+04   -.766E+00 -.284E+01 -.776E+01
   -.507E+02 0.234E+03 0.161E+03   0.438E+02 -.232E+03 -.158E+03   0.689E+01 -.112E+01 -.220E+01
   0.220E+02 -.276E+03 -.923E+02   -.235E+02 0.287E+03 0.942E+02   0.150E+01 -.114E+02 -.199E+01
   -.186E+03 -.185E+03 0.126E+03   0.186E+03 0.189E+03 -.126E+03   -.721E+00 -.402E+01 -.766E+00
   0.118E+03 0.853E+02 -.314E+03   -.114E+03 -.863E+02 0.311E+03   -.478E+01 0.106E+01 0.249E+01
   -.610E+02 -.309E+03 -.219E+03   0.589E+02 0.309E+03 0.221E+03   0.221E+01 0.165E+00 -.154E+01
   -.269E+03 -.120E+03 0.212E+03   0.271E+03 0.122E+03 -.213E+03   -.180E+01 -.139E+01 0.137E+01
   -.297E+02 0.352E+03 0.292E+03   0.196E+02 -.344E+03 -.284E+03   0.101E+02 -.788E+01 -.855E+01
   0.188E+02 0.344E+03 0.254E+03   -.175E+02 -.342E+03 -.253E+03   -.123E+01 -.157E+01 -.137E+01
   -.164E+03 -.177E+03 0.228E+03   0.163E+03 0.169E+03 -.231E+03   0.848E+00 0.722E+01 0.275E+01
   0.660E+02 0.298E+03 0.193E+03   -.535E+02 -.300E+03 -.194E+03   -.125E+02 0.154E+01 0.149E+01
   -.199E+03 0.269E+02 -.175E+03   0.207E+03 -.345E+02 0.173E+03   -.788E+01 0.763E+01 0.235E+01
   0.436E+02 -.401E+03 0.117E+03   -.500E+02 0.401E+03 -.117E+03   0.635E+01 0.748E+00 0.420E+00
   0.244E+03 -.877E+02 0.324E+03   -.245E+03 0.894E+02 -.316E+03   0.892E+00 -.174E+01 -.826E+01
   -.213E+03 -.143E+03 0.185E+03   0.212E+03 0.143E+03 -.192E+03   0.873E+00 -.379E+00 0.669E+01
   -.150E+03 0.272E+03 0.323E+03   0.155E+03 -.277E+03 -.324E+03   -.495E+01 0.450E+01 0.114E+01
   -.238E+03 0.882E+02 -.163E+03   0.237E+03 -.899E+02 0.169E+03   0.692E+00 0.169E+01 -.659E+01
   -.274E+03 0.111E+03 -.283E+03   0.273E+03 -.115E+03 0.276E+03   0.501E+00 0.389E+01 0.749E+01
   0.248E+03 -.659E+02 0.204E+03   -.247E+03 0.703E+02 -.193E+03   -.723E+00 -.440E+01 -.117E+02
   0.333E+03 -.144E+03 0.136E+03   -.322E+03 0.141E+03 -.145E+03   -.108E+02 0.247E+01 0.859E+01
   -.364E+02 -.304E+03 -.204E+03   0.258E+02 0.305E+03 0.206E+03   0.106E+02 -.131E+01 -.193E+01
   0.155E+03 0.185E+03 -.159E+03   -.157E+03 -.177E+03 0.163E+03   0.258E+01 -.791E+01 -.479E+01
   0.680E+02 -.275E+03 -.366E+03   -.669E+02 0.272E+03 0.354E+03   -.104E+01 0.272E+01 0.124E+02
   0.117E+03 0.613E+02 -.843E+02   -.119E+03 -.597E+02 0.900E+02   0.192E+01 -.168E+01 -.599E+01
   0.358E+02 0.635E+02 -.146E+03   -.330E+02 -.680E+02 0.143E+03   -.295E+01 0.464E+01 0.281E+01
   -.506E+02 -.130E+03 -.110E+03   0.552E+02 0.131E+03 0.107E+03   -.484E+01 -.690E+00 0.359E+01
   0.840E+02 -.113E+03 0.898E+02   -.878E+02 0.115E+03 -.858E+02   0.396E+01 -.296E+01 -.418E+01
   0.312E+02 -.153E+03 0.143E+03   -.317E+02 0.153E+03 -.149E+03   0.590E+00 -.111E+00 0.608E+01
   -.736E+02 0.692E+02 -.955E+02   0.740E+02 -.682E+02 0.102E+03   -.464E+00 -.100E+01 -.670E+01
   -.658E+02 0.123E+03 -.136E+03   0.617E+02 -.122E+03 0.131E+03   0.422E+01 -.133E+01 0.560E+01
   -.110E+03 0.148E+03 -.707E-01   0.111E+03 -.150E+03 -.216E+01   -.400E+00 0.241E+01 0.234E+01
   0.349E+02 0.940E+02 0.389E+02   -.344E+02 -.947E+02 -.342E+02   -.501E+00 0.653E+00 -.491E+01
   -.103E+03 -.570E+02 0.737E+02   0.101E+03 0.615E+02 -.717E+02   0.305E+01 -.460E+01 -.211E+01
   -.120E+03 -.588E+02 0.117E+03   0.121E+03 0.560E+02 -.117E+03   -.783E+00 0.294E+01 -.380E-01
   0.157E+03 0.174E+02 -.790E+02   -.151E+03 -.228E+02 0.775E+02   -.592E+01 0.560E+01 0.162E+01
   0.608E+02 -.717E+02 0.114E+03   -.589E+02 0.713E+02 -.120E+03   -.194E+01 0.393E+00 0.636E+01
   0.100E+03 0.109E+03 -.365E+02   -.985E+02 -.104E+03 0.382E+02   -.168E+01 -.476E+01 -.184E+01
   -.978E+02 0.233E+03 -.956E+02   0.137E+03 -.232E+03 0.973E+02   -.390E+02 -.169E+01 -.178E+01
   -.233E+03 0.217E+03 -.979E+02   0.252E+03 -.234E+03 0.944E+02   -.185E+02 0.164E+02 0.352E+01
   0.718E+02 -.118E+03 -.276E+03   -.528E+02 0.129E+03 0.298E+03   -.190E+02 -.118E+02 -.222E+02
   -.661E+02 -.246E+03 0.324E+03   0.814E+02 0.251E+03 -.350E+03   -.154E+02 -.578E+01 0.256E+02
   0.198E+03 0.155E+02 0.259E+03   -.206E+03 0.200E+01 -.282E+03   0.747E+01 -.175E+02 0.228E+02
   0.113E+02 -.123E+03 -.346E+03   0.115E+02 0.134E+03 0.368E+03   -.229E+02 -.118E+02 -.228E+02
   -.722E+02 -.104E+03 0.282E+03   0.942E+02 0.845E+02 -.297E+03   -.220E+02 0.191E+02 0.147E+02
   0.101E+03 -.131E+03 -.148E+03   -.716E+02 0.149E+03 0.152E+03   -.295E+02 -.181E+02 -.389E+01
   0.254E+03 -.215E+03 0.195E+03   -.274E+03 0.232E+03 -.196E+03   0.202E+02 -.170E+02 0.110E+01
   0.179E+03 -.187E+03 0.125E+03   -.194E+03 0.209E+03 -.124E+03   0.143E+02 -.213E+02 -.177E+01
   -.207E+03 -.775E+02 -.356E+03   0.211E+03 0.638E+02 0.382E+03   -.354E+01 0.138E+02 -.257E+02
   -.147E+03 -.153E+03 0.362E+03   0.167E+03 0.136E+03 -.383E+03   -.194E+02 0.164E+02 0.206E+02
   0.645E+02 0.101E+03 -.298E+03   -.836E+02 -.830E+02 0.320E+03   0.192E+02 -.180E+02 -.215E+02
   -.591E+02 0.117E+03 0.248E+03   0.341E+02 -.129E+03 -.267E+03   0.251E+02 0.117E+02 0.182E+02
   0.119E+03 0.142E+03 -.414E+03   -.139E+03 -.131E+03 0.443E+03   0.198E+02 -.113E+02 -.293E+02
   -.785E+02 0.351E+02 0.180E+03   0.575E+02 -.387E+02 -.184E+03   0.211E+02 0.366E+01 0.465E+01
   0.780E+02 0.147E+03 0.269E+02   -.933E+02 -.135E+03 -.132E+02   0.153E+02 -.127E+02 -.138E+02
   0.104E+03 0.149E+03 0.440E+03   -.108E+03 -.156E+03 -.465E+03   0.412E+01 0.767E+01 0.247E+02
   -.106E+03 -.848E+02 -.213E+03   0.103E+03 0.832E+02 0.235E+03   0.306E+01 0.155E+01 -.219E+02
   -.834E+02 -.162E+03 -.139E+03   0.801E+02 0.164E+03 0.151E+03   0.322E+01 -.237E+01 -.121E+02
   0.341E+03 0.905E+02 0.171E+03   -.364E+03 -.120E+03 -.176E+03   0.231E+02 0.291E+02 0.449E+01
   -.474E+02 0.466E+03 -.983E+01   0.643E+02 -.494E+03 0.168E+02   -.169E+02 0.281E+02 -.697E+01
   -.341E+03 -.271E+03 0.163E+02   0.351E+03 0.298E+03 -.935E+01   -.100E+02 -.270E+02 -.693E+01
   0.285E+03 0.557E+02 0.332E+02   -.311E+03 -.791E+02 -.309E+02   0.265E+02 0.234E+02 -.231E+01
   -.161E+03 0.316E+03 0.810E+02   0.196E+03 -.330E+03 -.785E+02   -.348E+02 0.143E+02 -.258E+01
   0.389E+03 -.137E+03 -.986E+02   -.414E+03 0.127E+03 0.124E+03   0.247E+02 0.104E+02 -.258E+02
   -.183E+03 0.456E+03 0.118E+02   0.207E+03 -.475E+03 0.535E+01   -.239E+02 0.188E+02 -.172E+02
   0.914E+02 -.380E+03 0.287E+02   -.115E+03 0.393E+03 -.502E+02   0.240E+02 -.138E+02 0.216E+02
   -.392E+03 0.707E+02 0.261E+02   0.419E+03 -.593E+02 -.398E+02   -.273E+02 -.114E+02 0.137E+02
   0.185E+03 -.468E+03 0.158E+02   -.220E+03 0.481E+03 -.166E+02   0.356E+02 -.132E+02 0.740E+00
   0.675E+02 -.358E+03 0.731E+02   -.932E+02 0.376E+03 -.904E+02   0.257E+02 -.177E+02 0.174E+02
   -.347E+03 -.272E+03 -.242E+03   0.363E+03 0.290E+03 0.259E+03   -.154E+02 -.185E+02 -.169E+02
   -.369E+03 0.300E+02 -.753E+02   0.397E+03 -.105E+02 0.665E+02   -.283E+02 -.195E+02 0.884E+01
   0.302E+03 0.199E+03 -.117E+03   -.309E+03 -.229E+03 0.106E+03   0.709E+01 0.295E+02 0.110E+02
   0.965E+02 0.203E+03 0.157E+03   -.973E+02 -.207E+03 -.167E+03   0.835E+00 0.467E+01 0.106E+02
   0.513E+02 0.215E+03 0.150E+03   -.727E+02 -.207E+03 -.145E+03   0.215E+02 -.724E+01 -.497E+01
   -.391E+02 -.289E+03 -.165E+03   0.482E+02 0.297E+03 0.174E+03   -.913E+01 -.822E+01 -.886E+01
   -.839E+02 -.336E+03 -.370E+03   0.859E+02 0.351E+03 0.389E+03   -.202E+01 -.154E+02 -.190E+02
   0.197E+03 0.173E+03 -.306E+03   -.225E+03 -.156E+03 0.328E+03   0.283E+02 -.167E+02 -.221E+02
   -.115E+03 0.144E+03 0.303E+03   0.102E+03 -.152E+03 -.332E+03   0.125E+02 0.825E+01 0.287E+02
   -.514E+02 -.230E+03 0.370E+03   0.582E+02 0.229E+03 -.401E+03   -.685E+01 0.865E+00 0.310E+02
   -.170E+02 0.205E+03 -.466E+03   0.944E+01 -.205E+03 0.497E+03   0.763E+01 0.511E-01 -.308E+02
   0.759E+02 0.410E+03 0.295E+03   -.772E+02 -.430E+03 -.306E+03   0.133E+01 0.195E+02 0.112E+02
   0.193E+03 0.113E+03 -.260E+03   -.208E+03 -.123E+03 0.291E+03   0.148E+02 0.957E+01 -.312E+02
   -.117E+03 -.125E+03 0.384E+03   0.132E+03 0.104E+03 -.409E+03   -.152E+02 0.214E+02 0.256E+02
   -.341E+03 -.819E+02 0.449E+03   0.360E+03 0.823E+02 -.473E+03   -.184E+02 -.397E+00 0.241E+02
   0.231E+02 -.174E+03 -.401E+03   0.164E+01 0.180E+03 0.429E+03   -.248E+02 -.632E+01 -.282E+02
   0.551E+02 0.317E+03 0.464E+03   -.618E+02 -.331E+03 -.488E+03   0.680E+01 0.146E+02 0.237E+02
   0.145E+03 -.307E+02 0.280E+03   -.135E+03 0.534E+02 -.297E+03   -.101E+02 -.227E+02 0.167E+02
   -.132E+03 -.356E+01 -.321E+03   0.122E+03 -.162E+02 0.341E+03   0.985E+01 0.198E+02 -.206E+02
   0.204E+03 -.954E+02 0.345E+03   -.202E+03 0.121E+03 -.366E+03   -.265E+01 -.258E+02 0.210E+02
   0.707E+02 0.438E+02 0.329E+03   -.517E+02 -.242E+02 -.342E+03   -.190E+02 -.196E+02 0.128E+02
   -.901E+02 0.537E+02 -.247E+03   0.732E+02 -.733E+02 0.266E+03   0.169E+02 0.198E+02 -.183E+02
   -.211E+03 0.939E+02 -.313E+03   0.210E+03 -.121E+03 0.328E+03   0.705E+00 0.269E+02 -.144E+02
   0.345E+03 -.371E+03 0.163E+03   -.366E+03 0.388E+03 -.171E+03   0.208E+02 -.171E+02 0.819E+01
   0.184E+03 -.434E+03 0.484E+02   -.192E+03 0.456E+03 -.513E+02   0.806E+01 -.219E+02 0.291E+01
   0.638E+02 0.191E+03 -.199E+03   -.593E+02 -.193E+03 0.194E+03   -.458E+01 0.271E+01 0.494E+01
   -.215E+03 0.783E+00 -.209E+03   0.221E+03 -.122E+01 0.205E+03   -.595E+01 0.449E+00 0.403E+01
   -.110E+02 0.150E+03 -.985E+02   0.866E+01 -.146E+03 0.725E+02   0.236E+01 -.473E+01 0.260E+02
   0.309E+03 0.238E+03 -.657E+02   -.330E+03 -.253E+03 0.438E+02   0.218E+02 0.150E+02 0.220E+02
   -.304E+03 -.367E+02 0.237E+02   0.318E+03 0.479E+02 -.503E+02   -.141E+02 -.113E+02 0.267E+02
   -.309E+03 -.436E+02 -.553E+02   0.325E+03 0.569E+02 0.268E+02   -.161E+02 -.134E+02 0.286E+02
   0.129E+03 -.253E+03 -.626E+02   -.136E+03 0.262E+03 0.353E+02   0.773E+01 -.882E+01 0.275E+02
   0.326E+03 0.384E+02 0.230E+02   -.343E+03 -.503E+02 0.500E+01   0.170E+02 0.119E+02 -.281E+02
   -.117E+03 0.238E+03 0.261E+00   0.123E+03 -.250E+03 0.273E+02   -.558E+01 0.115E+02 -.276E+02
   0.119E+03 -.149E+03 0.180E+03   -.121E+03 0.155E+03 -.176E+03   0.179E+01 -.540E+01 -.366E+01
   0.306E+03 0.400E+02 0.364E+02   -.336E+03 -.497E+02 -.416E+02   0.304E+02 0.974E+01 0.518E+01
   -.310E+03 0.382E+03 -.630E+02   0.326E+03 -.400E+03 0.702E+02   -.158E+02 0.188E+02 -.729E+01
   -.174E+03 0.472E+03 -.661E+02   0.180E+03 -.495E+03 0.720E+02   -.643E+01 0.237E+02 -.598E+01
   -.187E+03 -.193E+03 0.649E+02   0.199E+03 0.194E+03 -.397E+02   -.120E+02 -.139E+01 -.253E+02
   -.268E+03 -.277E+03 0.164E+03   0.288E+03 0.290E+03 -.144E+03   -.207E+02 -.128E+02 -.200E+02
   0.454E+02 -.177E+02 -.115E+03   -.548E+02 0.687E+01 0.119E+03   0.939E+01 0.108E+02 -.322E+01
 -----------------------------------------------------------------------------------------------
   0.496E+01 0.915E+01 0.719E+01   -.213E-12 -.799E-14 0.156E-12   -.408E+01 -.875E+01 -.773E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.98846      1.50168      4.34167        -0.015096     -0.017451     -0.014139
     -1.38456      5.18175      7.61532         0.021506      0.017684      0.017056
     12.13696      2.88657      1.45087        -0.015362     -0.002569      0.005026
      3.11297      7.80717      7.75595        -0.015828     -0.026302     -0.026415
      3.95671      3.93776      6.14393        -0.036449      0.013530      0.007792
     -1.29394     10.41942     10.76836         0.016313      0.002447      0.009326
      8.45901      6.69212      3.08585        -0.032978     -0.036624     -0.041088
      8.36077      1.47590      3.09475         0.013667     -0.037440      0.032775
      8.59073      9.01180     12.66622        -0.010779      0.017657     -0.012954
     -3.80276     11.45376     12.55016        -0.004307      0.003539     -0.002220
      5.53053      8.81117     12.50278         0.003291     -0.007825      0.003364
      8.50718      9.23618      1.65744         0.005587      0.018590      0.017586
      1.62807      2.83643      1.54203         0.012858     -0.013108     -0.003094
     -1.40051      2.60523     12.46307         0.007574     -0.014855     -0.013553
      9.84890      4.15701      3.21705         0.002773      0.015940     -0.005598
      5.40847      1.36794      2.95780        -0.010883      0.041477     -0.043841
      1.64040      5.07599     10.86815        -0.009639     -0.000446     -0.010576
      8.56348      1.25588      6.13279         0.020505     -0.009240     -0.024347
     -1.38079     10.54985      7.70792        -0.003783     -0.002114     -0.010906
      5.47518      6.77295      3.08711        -0.007330      0.007631      0.002777
      1.73394     10.56455     10.87293         0.000596     -0.027000      0.011992
     -2.72550      7.81730     10.68293        -0.020316      0.011269      0.005662
      8.48073      6.49161      6.27545        -0.012774     -0.004246      0.001365
     -1.44065      5.05979     10.78099         0.016389     -0.015596     -0.007524
      5.49205      1.40162      6.19824         0.022654     -0.032512      0.005106
      5.45957      6.56745      6.34550         0.008589     -0.003069     -0.040404
     -2.91046      7.76249      7.53413         0.010911     -0.018312      0.013710
      3.88212      4.12795      2.98350         0.017490      0.036845     -0.029698
      3.14989      7.79401     10.93190        -0.019695     -0.027409      0.012039
     10.08162      4.01502      6.35651        -0.000114     -0.008656      0.014027
      2.96732      0.09215      1.79537        -0.034638     -0.028244      0.009095
      1.62912      5.15138      7.62277         0.005843     -0.003803      0.028872
      1.75318     10.43697      7.66164        -0.026532      0.016031     -0.001974
      1.84668      2.57984     12.50202        -0.003746      0.016518     -0.018360
      5.27695      9.28519      1.51428         0.006739      0.012660      0.020285
      4.21553     11.67449     12.24441         0.013843      0.035136      0.020049
     10.75428      0.27119      1.35386        -0.003293      0.014124      0.027127
     11.99452      1.13456      1.39509         0.008232      0.002876      0.002156
     -1.31280      8.79102     10.58627         0.001975     -0.006348     -0.011002
     -0.02000      5.29285     11.27893         0.004560     -0.002699     -0.000853
     -1.87351      6.61750      7.06724        -0.012341     -0.006217     -0.016838
      2.12419      6.57812      7.25607         0.021722      0.042356      0.002778
      6.91422      1.62833      6.69856        -0.009896      0.003426     -0.000205
      5.03999     10.44204     12.00711         0.010417     -0.001998     -0.011717
      6.71546      9.67942      1.63194         0.006964     -0.004434      0.006792
     -5.18643     10.44095     12.57423        -0.003237     -0.004226     -0.003422
      8.51621      3.04719      3.22153         0.018527      0.069573     -0.001894
      4.84860      5.18107      6.74735        -0.001147     -0.011643      0.018018
      4.73257      2.96686      2.51666         0.012874     -0.002689     -0.018462
      2.35235      8.98578     11.38071        -0.013109      0.016475      0.018751
      0.31267     10.21315      7.27258        -0.023997     -0.002241     -0.004430
      9.15730      5.03157      7.03209         0.002422      0.004649      0.019429
      0.32269      2.52636     12.38647        -0.001170     -0.009397     -0.000455
      2.14577      1.33149      2.31719        -0.005351     -0.001944      0.009396
      6.98790      6.54980      2.38871         0.019236      0.008177      0.008628
     11.21047      3.29441      2.64142         0.015879     -0.004888      0.002142
     -2.40485     10.89009     11.79649        -0.003589     -0.001867      0.005462
     -1.93031      3.67902     11.16736         0.006668      0.003094     -0.008654
     -2.22424      3.92653      7.05845        -0.001953      0.000181     -0.005783
      4.57312      7.60455      7.10746        -0.013520      0.003418      0.014961
      4.86726      0.13583      6.72781         0.001845      0.002162     -0.019685
      4.56366      7.78917     11.43648         0.008125     -0.006012      0.010171
      4.77881      8.31342      2.56763         0.004381      0.008033      0.005382
      4.29452      0.10490      2.55634         0.013857     -0.022767     -0.010536
     -4.15466      7.59977      6.68114        -0.002260      0.006410     -0.006616
      2.36119      3.72564     11.60921        -0.000582     -0.009005     -0.001945
      2.43812      4.03220      2.54934         0.009404      0.020076      0.008966
      2.92579     11.71072     11.46570        -0.011041     -0.000015     -0.008918
      8.88884      8.23246      2.98402         0.004032      0.009862      0.011625
      2.40122     11.61415      6.97922        -0.007849      0.000558      0.015637
      2.46556      4.14167      6.82382         0.018364     -0.019707     -0.026350
     -4.09620      8.27924     11.51127        -0.001135     -0.002538      0.004645
      9.55143      0.82259      2.04977         0.022878      0.014614      0.002238
     -0.04058      2.94992      1.65970        -0.004186      0.014787      0.014385
      0.15965     10.88720     11.30900        -0.011763     -0.008437      0.006364
     -2.35973      6.14999     11.21014        -0.005488      0.006754      0.003878
      0.19155      5.02059      7.09932        -0.060959     -0.001658     -0.008092
      2.52465      9.15414      7.13128         0.027577     -0.033456     -0.002305
      4.62077      2.61116      6.75601        -0.015140     -0.007865      0.021604
      7.12784      8.41402     12.30976        -0.016639     -0.003500      0.006209
      4.38680     10.60795      1.86207         0.010428      0.009761      0.005541
      2.46034      1.30603     11.99563         0.002195     -0.016727     -0.024623
      9.53141      5.66198      2.48801        -0.011838      0.028315      0.004252
      6.82926      6.68670      6.94224         0.023356     -0.003698      0.000719
      6.98562      1.05541      2.40690        -0.006409     -0.014680     -0.024136
     -2.23314      9.07823      7.23488         0.005528      0.022796     -0.004090
      2.46141      6.51006     11.31002         0.005564     -0.007055      0.010226
      4.41715      5.47801      2.58681        -0.010099     -0.042069      0.003186
     11.69618      1.19871     12.15263        -0.011936     -0.013637     -0.005834
     -4.51334     10.59647      2.02697         0.023319      0.017562      0.010144
      9.60226      2.59733      6.59547        -0.010695     -0.005203      0.011134
     11.69229      3.21617     14.04234         0.013500      0.018999     -0.008793
     -1.54793     11.06963      9.29609         0.014719     -0.005748     -0.011519
     -1.32081      5.07839      9.20621         0.009723      0.014277     -0.026404
      3.22326      7.79085      9.34483        -0.011951      0.007086     -0.021115
      5.42328      1.50841      4.70353         0.000762     -0.002773     -0.012044
      4.83841      8.86559      0.12308         0.007596      0.007141     -0.007377
      3.22037      0.29657      0.32445         0.016012      0.003205     -0.002748
     10.36296      4.36386      4.93185        -0.002587     -0.001042     -0.002502
      5.29360      6.80132      4.87594         0.002967     -0.001960      0.029703
     -3.20814      7.49419      8.97934         0.005246     -0.011883      0.017611
      1.74345      4.90749      9.09176        -0.009821      0.006372      0.014389
      3.89330      4.12723      4.57242         0.001783     -0.012340      0.009831
      3.69451     11.59976     13.77904         0.013217     -0.002930      0.001136
     -4.75246      8.48523      0.06760         0.001778     -0.009161      0.023162
      8.62219      0.75453      4.50803        -0.003636      0.028858     -0.049218
      2.00350     10.48300      9.14312        -0.012918     -0.008167      0.014508
      2.25094      2.89748     13.94441         0.001540     -0.002540      0.004328
      8.20214      6.28019      4.64341        -0.004515     -0.008948      0.030737
 -----------------------------------------------------------------------------------
    total drift:                                0.880315      0.404050     -0.538246


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.13443450 eV

  energy  without entropy=    -1003.13443450  energy(sigma->0) =    -1003.13443450
 
 d Force = 0.3185451E-03[ 0.797E-04, 0.557E-03]  d Energy = 0.1859173E-03 0.133E-03
 d Force = 0.3928641E+01[ 0.393E+01, 0.393E+01]  d Ewald  = 0.4330199E+01-0.402E+00


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


    POTLOK:  cpu time      2.2913: real time      2.2974


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


 stress matrix after NEB project (eV)
      0.04006     -0.09664      0.03722
     -0.09737      0.34966      0.05744
      0.03680      0.05969     -0.19571
  FORCES: max atom, RMS     0.072022    0.027569
  FORCE total and by dimension    0.287829    0.069573
  Stress total and by dimension    0.436568    0.349662


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


    WAVPRE:  cpu time      0.0169: real time      0.0171
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44229.66 KBytes
  max/ min on nodes  :       1693.09        958.05

    ORTHCH:  cpu time      0.1572: real time      0.1576
    POTLOK:  cpu time      2.2216: real time      2.2292
    EDDIAG:  cpu time      0.4561: real time      0.4574
     LOOP+:  cpu time    206.5715: real time    207.7685


--------------------------------------- Ionic step       14  -------------------------------------------




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


    TRIAL :  cpu time      2.4555: real time      2.4623
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4636: real time      2.4704

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) : 0.6149283E-03  (-0.4533037E-01)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1541258 magnetization       0.0366349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.64583595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66313909
  PAW double counting   =     84681.37898893   -92115.40791056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.21412876
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13381966 eV

  energy without entropy =    -1003.13381966  energy(sigma->0) =    -1003.13381966


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




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


    TRIAL :  cpu time      2.7628: real time      2.7704
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7639: real time      2.7718

 eigenvalue-minimisations  :  3430
 total energy-change (2. order) :-0.1349441E-02  (-0.1349440E-02)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1541258 magnetization       0.0366349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.64583595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66313909
  PAW double counting   =     84681.37898893   -92115.40791056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.21547820
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13516910 eV

  energy without entropy =    -1003.13516910  energy(sigma->0) =    -1003.13516910


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




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


    TRIAL :  cpu time      3.1344: real time      3.1431
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1356: real time      3.1445

 eigenvalue-minimisations  :  4010
 total energy-change (2. order) :-0.1061747E-03  (-0.1061755E-03)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1541258 magnetization       0.0366349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.64583595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66313909
  PAW double counting   =     84681.37898893   -92115.40791056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.21558438
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13527528 eV

  energy without entropy =    -1003.13527528  energy(sigma->0) =    -1003.13527528


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1132: real time      3.1220
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1141: real time      3.1234

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.7074515E-05  (-0.7073724E-05)
 number of electron     770.9999704 magnetization       0.9999999
 augmentation part      164.1541258 magnetization       0.0366349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.64583595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66313909
  PAW double counting   =     84681.37898893   -92115.40791056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.21559145
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13528235 eV

  energy without entropy =    -1003.13528235  energy(sigma->0) =    -1003.13528235


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    TRIAL :  cpu time      3.0893: real time      3.0978
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1359: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      3.2260: real time      3.2355

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.1361681E-05  (-0.1363811E-05)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1525637 magnetization       0.0365574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.64583595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66313909
  PAW double counting   =     84681.37898893   -92115.40791056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.21559282
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13528371 eV

  energy without entropy =    -1003.13528371  energy(sigma->0) =    -1003.13528371


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4337: real time      0.4348
    SETDIJ:  cpu time      1.7848: real time      1.7896
    TRIAL :  cpu time      1.7104: real time      1.7155
    CORREC:  cpu time      3.0998: real time      3.1085
    CHARGE:  cpu time      0.1707: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time      7.2003: real time      7.2207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2064277E-03  (-0.1483237E-04)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1518864 magnetization       0.0365383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.11955265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64211231
  PAW double counting   =     84678.28349092   -92112.31251433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.72054113
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13507729 eV

  energy without entropy =    -1003.13507729  energy(sigma->0) =    -1003.13507729


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4685: real time      0.4699
    SETDIJ:  cpu time      1.7878: real time      1.7925
    TRIAL :  cpu time      1.7049: real time      1.7100
    CORREC:  cpu time      3.0423: real time      3.0509
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.1411: real time      7.1614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1715240E-04  (-0.1034426E-03)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1540742 magnetization       0.0365239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63959.99221221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63774975
  PAW double counting   =     84678.05007979   -92112.00163061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.92100875
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13509444 eV

  energy without entropy =    -1003.13509444  energy(sigma->0) =    -1003.13509444


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4389: real time      0.4401
    SETDIJ:  cpu time      1.7893: real time      1.7940
    TRIAL :  cpu time      1.6814: real time      1.6864
    CORREC:  cpu time      3.0402: real time      3.0486
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.0873: real time      7.1072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7556559E-04  (-0.1674912E-04)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1540480 magnetization       0.0365605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.40577430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66106822
  PAW double counting   =     84677.55210302   -92111.58107778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.45341676
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13517000 eV

  energy without entropy =    -1003.13517000  energy(sigma->0) =    -1003.13517000


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4373: real time      0.4386
    SETDIJ:  cpu time      1.8136: real time      1.8186
    TRIAL :  cpu time      1.7959: real time      1.8009
    CORREC:  cpu time      3.1090: real time      3.1185
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2937: real time      7.3149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1615618E-04  (-0.1019634E-04)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1537779 magnetization       0.0366173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.41624355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66278218
  PAW double counting   =     84677.42972858   -92111.43948872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.46389224
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13518616 eV

  energy without entropy =    -1003.13518616  energy(sigma->0) =    -1003.13518616


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4348: real time      0.4360
    SETDIJ:  cpu time      1.8244: real time      1.8294
    TRIAL :  cpu time      1.8098: real time      1.8149
    CORREC:  cpu time      3.1243: real time      3.1332
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.3409: real time      7.3619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8369665E-05  (-0.6646043E-05)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1536676 magnetization       0.0366653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.39328147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66192608
  PAW double counting   =     84677.43743690   -92111.43051219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.50269145
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13519453 eV

  energy without entropy =    -1003.13519453  energy(sigma->0) =    -1003.13519453


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5085: real time      0.5100
    SETDIJ:  cpu time      1.9762: real time      1.9815
    TRIAL :  cpu time      1.7430: real time      1.7479
    CORREC:  cpu time      3.1725: real time      3.1813
    CHARGE:  cpu time      0.1375: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.5389: real time      7.5604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3263893E-05  (-0.9468385E-05)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1533704 magnetization       0.0367069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.40478953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66181139
  PAW double counting   =     84677.54493673   -92111.54703459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.48204939
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13519779 eV

  energy without entropy =    -1003.13519779  energy(sigma->0) =    -1003.13519779


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4389: real time      0.4401
    SETDIJ:  cpu time      1.7782: real time      1.7830
    TRIAL :  cpu time      1.6877: real time      1.6923
    CORREC:  cpu time      3.0445: real time      3.0532
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.0863: real time      7.1065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5028676E-05  (-0.6067329E-05)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1530658 magnetization       0.0366724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.39347556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66010992
  PAW double counting   =     84677.70976664   -92111.71773562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.48579580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13520282 eV

  energy without entropy =    -1003.13520282  energy(sigma->0) =    -1003.13520282


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




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4370: real time      0.4382
    SETDIJ:  cpu time      1.7959: real time      1.8008
    TRIAL :  cpu time      1.7245: real time      1.7294
    CORREC:  cpu time      3.0890: real time      3.0977
    CHARGE:  cpu time      0.1366: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.1840: real time      7.2045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6264134E-05  (-0.5228101E-05)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1532144 magnetization       0.0366383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.32814399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65709638
  PAW double counting   =     84677.68401119   -92111.66783631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.57226396
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13520909 eV

  energy without entropy =    -1003.13520909  energy(sigma->0) =    -1003.13520909


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




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


    POTLOK:  cpu time      0.4372: real time      0.4382
    SETDIJ:  cpu time      1.7877: real time      1.7926
    TRIAL :  cpu time      1.7101: real time      1.7151
    CORREC:  cpu time      3.1489: real time      3.1576
    CHARGE:  cpu time      0.1475: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.2323: real time      7.2525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5053211E-05  (-0.7359653E-05)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1528564 magnetization       0.0366516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.34555257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65672094
  PAW double counting   =     84677.81584099   -92111.82683544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.52731565
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13521414 eV

  energy without entropy =    -1003.13521414  energy(sigma->0) =    -1003.13521414


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




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4596
    SETDIJ:  cpu time      2.1694: real time      2.1752
    TRIAL :  cpu time      1.7091: real time      1.7139
    CORREC:  cpu time      3.1436: real time      3.1526
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.6183: real time      7.6396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7666924E-05  (-0.4758101E-05)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1526446 magnetization       0.0366835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.27259178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65216198
  PAW double counting   =     84677.94741086   -92111.95108428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.60304618
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13522181 eV

  energy without entropy =    -1003.13522181  energy(sigma->0) =    -1003.13522181


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




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4365: real time      0.4376
    SETDIJ:  cpu time      1.7838: real time      1.7886
    TRIAL :  cpu time      1.6880: real time      1.6929
    CORREC:  cpu time      3.0474: real time      3.0559
    CHARGE:  cpu time      0.1366: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.0930: real time      7.1135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4780624E-05  (-0.2557421E-05)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1525325 magnetization       0.0367092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.23912013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64962720
  PAW double counting   =     84678.06926295   -92112.07574178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.63118243
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13522659 eV

  energy without entropy =    -1003.13522659  energy(sigma->0) =    -1003.13522659


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




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4392: real time      0.4402
    SETDIJ:  cpu time      1.7937: real time      1.7986
    TRIAL :  cpu time      1.7181: real time      1.7232
    CORREC:  cpu time      3.1471: real time      3.1558
    CHARGE:  cpu time      0.1439: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.2428: real time      7.2633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2576373E-05  (-0.6369169E-05)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1518353 magnetization       0.0367368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.24263467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64913903
  PAW double counting   =     84678.13308256   -92112.14469287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.62205081
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13522916 eV

  energy without entropy =    -1003.13522916  energy(sigma->0) =    -1003.13522916


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




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4469: real time      0.4482
    SETDIJ:  cpu time      1.7778: real time      1.7825
    TRIAL :  cpu time      1.6889: real time      1.6939
    CORREC:  cpu time      3.1623: real time      3.1711
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.2135: real time      7.2340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4713133E-05  (-0.1295404E-04)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1521535 magnetization       0.0367397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.17093018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64584254
  PAW double counting   =     84678.06378436   -92112.03007951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.73576924
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13522445 eV

  energy without entropy =    -1003.13522445  energy(sigma->0) =    -1003.13522445


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




--------------------------------------- Iteration     14(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4387: real time      0.4402
    SETDIJ:  cpu time      1.9097: real time      1.9146
    TRIAL :  cpu time      1.7796: real time      1.7849
    CORREC:  cpu time      3.0849: real time      3.0944
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.3503: real time      7.3722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1250634E-04  (-0.2636144E-05)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1523983 magnetization       0.0367430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.22252187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64800466
  PAW double counting   =     84678.11117474   -92112.10406888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.65975320
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13523696 eV

  energy without entropy =    -1003.13523696  energy(sigma->0) =    -1003.13523696


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




--------------------------------------- Iteration     14(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4389: real time      0.4401
    SETDIJ:  cpu time      1.7714: real time      1.7763
    TRIAL :  cpu time      1.6872: real time      1.6921
    CORREC:  cpu time     12.2780: real time     12.3124
    CHARGE:  cpu time      0.1358: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time     16.3122: real time     16.3583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2603963E-05  (-0.9627715E-05)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1525662 magnetization       0.0367658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.25114455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64950557
  PAW double counting   =     84678.10997229   -92112.11637990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.61912056
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13523956 eV

  energy without entropy =    -1003.13523956  energy(sigma->0) =    -1003.13523956


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




--------------------------------------- Iteration     14(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4384: real time      0.4396
    SETDIJ:  cpu time      1.8026: real time      1.8073
    TRIAL :  cpu time      1.7269: real time      1.7320
    CORREC:  cpu time      3.1544: real time      3.1631
    CHARGE:  cpu time      0.1479: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      7.2711: real time      7.2916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1721010E-04  (-0.2084756E-04)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1531445 magnetization       0.0367644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.19241165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64988734
  PAW double counting   =     84677.75138088   -92111.70793227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.72807424
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13522235 eV

  energy without entropy =    -1003.13522235  energy(sigma->0) =    -1003.13522235


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




--------------------------------------- Iteration     14(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4709: real time      0.4724
    SETDIJ:  cpu time      1.8164: real time      1.8212
    TRIAL :  cpu time      1.6973: real time      1.7021
    CORREC:  cpu time      3.1418: real time      3.1507
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.2659: real time      7.2863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1647083E-04  (-0.3231273E-05)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1530862 magnetization       0.0367651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.32237608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65479625
  PAW double counting   =     84677.90708936   -92111.92472183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.54195412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13523882 eV

  energy without entropy =    -1003.13523882  energy(sigma->0) =    -1003.13523882


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




--------------------------------------- Iteration     14(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4353: real time      0.4365
    SETDIJ:  cpu time      1.8145: real time      1.8195
    TRIAL :  cpu time      1.6836: real time      1.6884
    CORREC:  cpu time      3.0288: real time      3.0373
    CHARGE:  cpu time      0.1364: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.0993: real time      7.1198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2614193E-05  (-0.8413715E-06)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1529023 magnetization       0.0367674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.33237632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65503848
  PAW double counting   =     84677.92860658   -92111.94718313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.53125463
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13524144 eV

  energy without entropy =    -1003.13524144  energy(sigma->0) =    -1003.13524144


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




--------------------------------------- Iteration     14(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4356: real time      0.4366
    SETDIJ:  cpu time      1.8002: real time      1.8051
    TRIAL :  cpu time      1.7280: real time      1.7331
    CORREC:  cpu time      3.1317: real time      3.1403
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.2369: real time      7.2571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4835601E-06  (-0.1346679E-06)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1528488 magnetization       0.0367690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.31330349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65417244
  PAW double counting   =     84677.91849990   -92111.92484055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.56169781
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13524192 eV

  energy without entropy =    -1003.13524192  energy(sigma->0) =    -1003.13524192


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




--------------------------------------- Iteration     14(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4547
    SETDIJ:  cpu time      1.7741: real time      1.7788
    TRIAL :  cpu time      1.6859: real time      1.6910
    CORREC:  cpu time      3.1538: real time      3.1626
    EDDIAG:  cpu time      0.4595: real time      0.4608
    CHARGE:  cpu time      0.1425: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.6702: real time      7.6920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8716597E-07  (-0.4851310E-07)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1528379 magnetization       0.0367701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69332652
  Ewald energy   TEWEN  =     -5715.87824053
  -Hartree energ DENC   =    -63960.30953785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65396282
  PAW double counting   =     84677.92156829   -92111.92516661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.56799607
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13524183 eV

  energy without entropy =    -1003.13524183  energy(sigma->0) =    -1003.13524183


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


  average scaling for gradient   0.3154


 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 -86.1861       2 -54.8581       3 -51.9071       4 -55.1924       5 -55.0974
       6 -50.7753       7 -50.6554       8 -52.1035       9 -50.3214      10-103.8382
      11-105.2167      12-104.0772      13-105.2200      14-105.4366      15-103.9682
      16-105.3572      17-106.3204      18-105.7224      19-105.4270      20-105.5049
      21-105.3525      22-104.2934      23-105.4921      24 -85.3726      25 -85.4503
      26 -86.3170      27 -85.2798      28 -85.4244      29 -85.6953      30 -85.2521
      31 -84.2800      32 -87.2499      33 -85.5426      34 -84.5029      35 -85.3688
      36 -85.5420      37 -86.3298      38-126.1054      39-122.9771      40-125.6337
      41-126.5633      42-127.8083      43-125.4953      44-125.4508      45-125.0614
      46-122.4057      47-123.4320      48-127.1520      49-125.4058      50-125.6324
      51-125.5532      52-125.3448      53-124.9443      54-125.2403      55-123.0734
      56-123.3569      57-122.6314      58-125.4222      59-126.5186      60-127.2330
      61-125.3781      62-125.5142      63-125.3870      64-124.6254      65-125.3362
      66-125.0779      67-125.3040      68-125.4631      69-122.6125      70-125.5265
      71-127.6343      72-122.5458      73-126.2847      74-123.8454      75-123.1398
      76-125.0437      77-127.6145      78-126.8585      79-126.7032      80-122.8521
      81-127.0206      82-124.3675      83-122.6072      84-125.9844      85-123.6870
      86-125.4210      87-125.8647      88-125.3718      89-125.5524      90-124.3821
      91-125.5186      92-123.7652      93-123.1334      94-126.7659      95-127.1353
      96-125.4658      97-125.4138      98-124.3586      99-124.9188     100-126.1197
     101-125.0397     102-126.9221     103-126.8577     104-127.1141     105-122.3783
     106-123.8980     107-125.6209     108-124.8368     109-123.3002
 
 
 
 E-fermi :   1.4113     XC(G=0):  -6.7461     alpha+bet : -6.1847

 Fermi energy:         1.4113113426

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1458      1.00000
      2    -141.0558      1.00000
      3    -140.8131      1.00000
      4    -138.0359      1.00000
      5    -137.8318      1.00000
      6    -136.7094      1.00000
      7    -136.5808      1.00000
      8    -136.2498      1.00000
      9    -113.5531      1.00000
     10    -107.1431      1.00000
     11    -106.5466      1.00000
     12    -106.3297      1.00000
     13    -106.3162      1.00000
     14    -106.2609      1.00000
     15    -106.2499      1.00000
     16    -106.1788      1.00000
     17    -106.1732      1.00000
     18    -106.0417      1.00000
     19    -106.0379      1.00000
     20    -105.1155      1.00000
     21    -104.9026      1.00000
     22    -104.7922      1.00000
     23    -104.6604      1.00000
     24     -95.3907      1.00000
     25     -95.3608      1.00000
     26     -95.3410      1.00000
     27     -95.2982      1.00000
     28     -95.2824      1.00000
     29     -95.2508      1.00000
     30     -95.0614      1.00000
     31     -95.0257      1.00000
     32     -95.0086      1.00000
     33     -92.3290      1.00000
     34     -92.2193      1.00000
     35     -92.2070      1.00000
     36     -92.1263      1.00000
     37     -92.0134      1.00000
     38     -91.9953      1.00000
     39     -90.9325      1.00000
     40     -90.9255      1.00000
     41     -90.9130      1.00000
     42     -90.8266      1.00000
     43     -90.7958      1.00000
     44     -90.7650      1.00000
     45     -90.4755      1.00000
     46     -90.4666      1.00000
     47     -90.4548      1.00000
     48     -69.5107      1.00000
     49     -69.4525      1.00000
     50     -69.4222      1.00000
     51     -66.9124      1.00000
     52     -66.8669      1.00000
     53     -66.8375      1.00000
     54     -66.2993      1.00000
     55     -66.2856      1.00000
     56     -66.2401      1.00000
     57     -66.1034      1.00000
     58     -66.0718      1.00000
     59     -66.0583      1.00000
     60     -66.0562      1.00000
     61     -66.0140      1.00000
     62     -66.0118      1.00000
     63     -66.0099      1.00000
     64     -66.0045      1.00000
     65     -66.0023      1.00000
     66     -65.9867      1.00000
     67     -65.9523      1.00000
     68     -65.9520      1.00000
     69     -65.9394      1.00000
     70     -65.9332      1.00000
     71     -65.9224      1.00000
     72     -65.9100      1.00000
     73     -65.8606      1.00000
     74     -65.8423      1.00000
     75     -65.8062      1.00000
     76     -65.7966      1.00000
     77     -65.7807      1.00000
     78     -65.7708      1.00000
     79     -65.7453      1.00000
     80     -65.7107      1.00000
     81     -64.8938      1.00000
     82     -64.8548      1.00000
     83     -64.7819      1.00000
     84     -64.6816      1.00000
     85     -64.6396      1.00000
     86     -64.5691      1.00000
     87     -64.5671      1.00000
     88     -64.5174      1.00000
     89     -64.4741      1.00000
     90     -64.4311      1.00000
     91     -64.3954      1.00000
     92     -64.3395      1.00000
     93     -26.5852      1.00000
     94     -25.9286      1.00000
     95     -25.7850      1.00000
     96     -25.3081      1.00000
     97     -25.0825      1.00000
     98     -25.0200      1.00000
     99     -25.0035      1.00000
    100     -24.8537      1.00000
    101     -24.7589      1.00000
    102     -24.7090      1.00000
    103     -24.5445      1.00000
    104     -24.4987      1.00000
    105     -24.3818      1.00000
    106     -24.2112      1.00000
    107     -23.8808      1.00000
    108     -23.8453      1.00000
    109     -23.7861      1.00000
    110     -23.6904      1.00000
    111     -23.3997      1.00000
    112     -23.2102      1.00000
    113     -23.1550      1.00000
    114     -23.1094      1.00000
    115     -23.0528      1.00000
    116     -23.0485      1.00000
    117     -23.0144      1.00000
    118     -22.9875      1.00000
    119     -22.8573      1.00000
    120     -22.7865      1.00000
    121     -22.7336      1.00000
    122     -22.6421      1.00000
    123     -22.5084      1.00000
    124     -22.3980      1.00000
    125     -22.2915      1.00000
    126     -22.2496      1.00000
    127     -22.2220      1.00000
    128     -22.1581      1.00000
    129     -22.1136      1.00000
    130     -22.1091      1.00000
    131     -22.0831      1.00000
    132     -22.0601      1.00000
    133     -22.0210      1.00000
    134     -21.9970      1.00000
    135     -21.9774      1.00000
    136     -21.9656      1.00000
    137     -21.9310      1.00000
    138     -21.8014      1.00000
    139     -21.7723      1.00000
    140     -21.7318      1.00000
    141     -21.5629      1.00000
    142     -21.4714      1.00000
    143     -21.3981      1.00000
    144     -21.2354      1.00000
    145     -21.1649      1.00000
    146     -21.0216      1.00000
    147     -20.8662      1.00000
    148     -20.7780      1.00000
    149     -20.4060      1.00000
    150     -20.3554      1.00000
    151     -20.0080      1.00000
    152     -19.9983      1.00000
    153     -19.9530      1.00000
    154     -19.8481      1.00000
    155     -19.5958      1.00000
    156     -19.3094      1.00000
    157     -19.2941      1.00000
    158     -19.1353      1.00000
    159     -19.0167      1.00000
    160     -18.9271      1.00000
    161     -18.8764      1.00000
    162     -18.8400      1.00000
    163     -18.6343      1.00000
    164     -18.4767      1.00000
    165     -15.0792      1.00000
    166     -14.3878      1.00000
    167     -14.0171      1.00000
    168     -13.8419      1.00000
    169     -13.3178      1.00000
    170     -12.8861      1.00000
    171     -12.8295      1.00000
    172     -12.6193      1.00000
    173     -12.4878      1.00000
    174     -12.3040      1.00000
    175     -12.0822      1.00000
    176     -11.9339      1.00000
    177     -11.6146      1.00000
    178     -11.5079      1.00000
    179     -11.3713      1.00000
    180     -11.3194      1.00000
    181     -11.0409      1.00000
    182     -10.9033      1.00000
    183     -10.8258      1.00000
    184     -10.6737      1.00000
    185     -10.6056      1.00000
    186     -10.5022      1.00000
    187     -10.3352      1.00000
    188     -10.2437      1.00000
    189     -10.1888      1.00000
    190     -10.0905      1.00000
    191      -9.9841      1.00000
    192      -9.8628      1.00000
    193      -9.8321      1.00000
    194      -9.6665      1.00000
    195      -9.5719      1.00000
    196      -9.4987      1.00000
    197      -9.3975      1.00000
    198      -9.3573      1.00000
    199      -9.2999      1.00000
    200      -9.1658      1.00000
    201      -9.0647      1.00000
    202      -8.9996      1.00000
    203      -8.9950      1.00000
    204      -8.9480      1.00000
    205      -8.8733      1.00000
    206      -8.8574      1.00000
    207      -8.8289      1.00000
    208      -8.7840      1.00000
    209      -8.7122      1.00000
    210      -8.6694      1.00000
    211      -8.6545      1.00000
    212      -8.5283      1.00000
    213      -8.4864      1.00000
    214      -8.4524      1.00000
    215      -8.3311      1.00000
    216      -8.2753      1.00000
    217      -8.2544      1.00000
    218      -8.1399      1.00000
    219      -8.0404      1.00000
    220      -8.0219      1.00000
    221      -7.9504      1.00000
    222      -7.8198      1.00000
    223      -7.7690      1.00000
    224      -7.7016      1.00000
    225      -7.6915      1.00000
    226      -7.6464      1.00000
    227      -7.5999      1.00000
    228      -7.5387      1.00000
    229      -7.4821      1.00000
    230      -7.4408      1.00000
    231      -7.4099      1.00000
    232      -7.3885      1.00000
    233      -7.3470      1.00000
    234      -7.2828      1.00000
    235      -7.0903      1.00000
    236      -7.0242      1.00000
    237      -6.9665      1.00000
    238      -6.9164      1.00000
    239      -6.8600      1.00000
    240      -6.7712      1.00000
    241      -6.7222      1.00000
    242      -6.6669      1.00000
    243      -6.6052      1.00000
    244      -6.5856      1.00000
    245      -6.5224      1.00000
    246      -6.5122      1.00000
    247      -6.4488      1.00000
    248      -6.4232      1.00000
    249      -6.3821      1.00000
    250      -6.3473      1.00000
    251      -6.3090      1.00000
    252      -6.2847      1.00000
    253      -6.2541      1.00000
    254      -6.2214      1.00000
    255      -6.2084      1.00000
    256      -6.1654      1.00000
    257      -6.1388      1.00000
    258      -6.1171      1.00000
    259      -6.0669      1.00000
    260      -6.0329      1.00000
    261      -6.0141      1.00000
    262      -5.9926      1.00000
    263      -5.9570      1.00000
    264      -5.9292      1.00000
    265      -5.9147      1.00000
    266      -5.8761      1.00000
    267      -5.8637      1.00000
    268      -5.8245      1.00000
    269      -5.8117      1.00000
    270      -5.8066      1.00000
    271      -5.7792      1.00000
    272      -5.7356      1.00000
    273      -5.6943      1.00000
    274      -5.6426      1.00000
    275      -5.6267      1.00000
    276      -5.6034      1.00000
    277      -5.6023      1.00000
    278      -5.5919      1.00000
    279      -5.5703      1.00000
    280      -5.5335      1.00000
    281      -5.5183      1.00000
    282      -5.4858      1.00000
    283      -5.4489      1.00000
    284      -5.4299      1.00000
    285      -5.4130      1.00000
    286      -5.3764      1.00000
    287      -5.3515      1.00000
    288      -5.3350      1.00000
    289      -5.3125      1.00000
    290      -5.2957      1.00000
    291      -5.2469      1.00000
    292      -5.2309      1.00000
    293      -5.2153      1.00000
    294      -5.1742      1.00000
    295      -5.1312      1.00000
    296      -5.1041      1.00000
    297      -5.0621      1.00000
    298      -5.0400      1.00000
    299      -5.0170      1.00000
    300      -4.9858      1.00000
    301      -4.9181      1.00000
    302      -4.8920      1.00000
    303      -4.8423      1.00000
    304      -4.8141      1.00000
    305      -4.7559      1.00000
    306      -4.7404      1.00000
    307      -4.7001      1.00000
    308      -4.6646      1.00000
    309      -4.6206      1.00000
    310      -4.5901      1.00000
    311      -4.5590      1.00000
    312      -4.5244      1.00000
    313      -4.4660      1.00000
    314      -4.4653      1.00000
    315      -4.3833      1.00000
    316      -4.3678      1.00000
    317      -4.3258      1.00000
    318      -4.3122      1.00000
    319      -4.2630      1.00000
    320      -4.2513      1.00000
    321      -4.2324      1.00000
    322      -4.2210      1.00000
    323      -4.1262      1.00000
    324      -4.0673      1.00000
    325      -4.0622      1.00000
    326      -4.0376      1.00000
    327      -4.0195      1.00000
    328      -3.9531      1.00000
    329      -3.9244      1.00000
    330      -3.9094      1.00000
    331      -3.8975      1.00000
    332      -3.8751      1.00000
    333      -3.8448      1.00000
    334      -3.8066      1.00000
    335      -3.7549      1.00000
    336      -3.7449      1.00000
    337      -3.7211      1.00000
    338      -3.7181      1.00000
    339      -3.7036      1.00000
    340      -3.6616      1.00000
    341      -3.6487      1.00000
    342      -3.5890      1.00000
    343      -3.5486      1.00000
    344      -3.5334      1.00000
    345      -3.4555      1.00000
    346      -3.3695      1.00000
    347      -3.3297      1.00000
    348      -3.3039      1.00000
    349      -3.2728      1.00000
    350      -3.2448      1.00000
    351      -3.2174      1.00000
    352      -3.1743      1.00000
    353      -3.1647      1.00000
    354      -3.0864      1.00000
    355      -3.0612      1.00000
    356      -3.0090      1.00000
    357      -2.9432      1.00000
    358      -2.9267      1.00000
    359      -2.8913      1.00000
    360      -2.8472      1.00000
    361      -2.8248      1.00000
    362      -2.7947      1.00000
    363      -2.7634      1.00000
    364      -2.6989      1.00000
    365      -2.6320      1.00000
    366      -2.5357      1.00000
    367      -2.5039      1.00000
    368      -2.4244      1.00000
    369      -2.3628      1.00000
    370      -2.2972      1.00000
    371      -2.1895      1.00000
    372      -1.9160      1.00000
    373      -1.8233      1.00000
    374      -1.8201      1.00000
    375      -1.7154      1.00000
    376      -1.6625      1.00000
    377      -1.5273      1.00000
    378      -1.4877      1.00000
    379      -1.3599      1.00000
    380      -1.1078      1.00000
    381      -0.1174      1.00000
    382      -0.1012      1.00000
    383      -0.0829      1.00000
    384      -0.0684      1.00000
    385      -0.0294      1.00000
    386       0.9014      1.00000
    387       3.1487      0.00000
    388       4.0711      0.00000
    389       4.1451      0.00000
    390       4.4153      0.00000
    391       4.4514      0.00000
    392       4.5037      0.00000
    393       4.7602      0.00000
    394       4.8215      0.00000
    395       4.9330      0.00000
    396       5.0916      0.00000
    397       5.1307      0.00000
    398       5.2433      0.00000
    399       5.2540      0.00000
    400       5.4038      0.00000
    401       5.4570      0.00000
    402       5.4750      0.00000
    403       5.5723      0.00000
    404       5.6306      0.00000
    405       5.6897      0.00000
    406       5.7217      0.00000
    407       5.7606      0.00000
    408       5.7807      0.00000
    409       5.9229      0.00000
    410       5.9683      0.00000
    411       6.0123      0.00000
    412       6.0279      0.00000
    413       6.0411      0.00000
    414       6.0981      0.00000
    415       6.1464      0.00000
    416       6.1961      0.00000
    417       6.2358      0.00000
    418       6.3019      0.00000
    419       6.3611      0.00000
    420       6.3985      0.00000
    421       6.4283      0.00000
    422       6.5136      0.00000
    423       6.5348      0.00000
    424       6.5384      0.00000
    425       6.6443      0.00000
    426       6.7162      0.00000
    427       6.7535      0.00000
    428       6.7709      0.00000
    429       6.8076      0.00000
    430       6.8693      0.00000
    431       6.9164      0.00000
    432       6.9334      0.00000
    433       6.9544      0.00000
    434       7.0297      0.00000
    435       7.0427      0.00000
    436       7.0660      0.00000
    437       7.1012      0.00000
    438       7.1450      0.00000
    439       7.1842      0.00000
    440       7.2128      0.00000
    441       7.2403      0.00000
    442       7.2848      0.00000
    443       7.3170      0.00000
    444       7.3593      0.00000
    445       7.4003      0.00000
    446       7.4445      0.00000
    447       7.4474      0.00000
    448       7.4690      0.00000
    449       7.4950      0.00000
    450       7.5384      0.00000
    451       7.5780      0.00000
    452       7.5864      0.00000
    453       7.6307      0.00000
    454       7.6423      0.00000
    455       7.6683      0.00000
    456       7.7032      0.00000
    457       7.7425      0.00000
    458       7.7595      0.00000
    459       7.7773      0.00000
    460       7.7941      0.00000
    461       7.8176      0.00000
    462       7.8479      0.00000
    463       7.8843      0.00000
    464       7.9231      0.00000
    465       7.9567      0.00000
    466       7.9832      0.00000
    467       7.9998      0.00000
    468       8.0282      0.00000
    469       8.0826      0.00000
    470       8.1101      0.00000
    471       8.1187      0.00000
    472       8.1332      0.00000
    473       8.1703      0.00000
    474       8.2038      0.00000
    475       8.2171      0.00000
    476       8.2445      0.00000
    477       8.2760      0.00000
    478       8.3305      0.00000
    479       8.3566      0.00000
    480       8.3679      0.00000
    481       8.3925      0.00000
    482       8.4316      0.00000
    483       8.4826      0.00000
    484       8.5181      0.00000
    485       8.5424      0.00000
    486       8.5730      0.00000
    487       8.5925      0.00000
    488       8.6066      0.00000
    489       8.6283      0.00000
    490       8.6705      0.00000
    491       8.7106      0.00000
    492       8.7463      0.00000
    493       8.7843      0.00000
    494       8.8354      0.00000
    495       8.8706      0.00000
    496       8.9008      0.00000
    497       8.9290      0.00000
    498       8.9826      0.00000
    499       8.9922      0.00000
    500       9.0523      0.00000
    501       9.0764      0.00000
    502       9.1076      0.00000
    503       9.1203      0.00000
    504       9.1768      0.00000
    505       9.2507      0.00000
    506       9.2623      0.00000
    507       9.2908      0.00000
    508       9.3178      0.00000
    509       9.3496      0.00000
    510       9.4271      0.00000
    511       9.4490      0.00000
    512       9.4737      0.00000
    513       9.5016      0.00000
    514       9.5209      0.00000
    515       9.5799      0.00000
    516       9.5988      0.00000
    517       9.6583      0.00000
    518       9.6766      0.00000
    519       9.7156      0.00000
    520       9.7359      0.00000
 Fermi energy:         1.4113113426

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1458      1.00000
      2    -141.0553      1.00000
      3    -140.8126      1.00000
      4    -138.0360      1.00000
      5    -137.8320      1.00000
      6    -136.7093      1.00000
      7    -136.5808      1.00000
      8    -136.2499      1.00000
      9    -113.4531      1.00000
     10    -107.1431      1.00000
     11    -106.5466      1.00000
     12    -106.3296      1.00000
     13    -106.3162      1.00000
     14    -106.2609      1.00000
     15    -106.2499      1.00000
     16    -106.1788      1.00000
     17    -106.1732      1.00000
     18    -106.0416      1.00000
     19    -106.0379      1.00000
     20    -105.1155      1.00000
     21    -104.9027      1.00000
     22    -104.7922      1.00000
     23    -104.6604      1.00000
     24     -95.3906      1.00000
     25     -95.3608      1.00000
     26     -95.3410      1.00000
     27     -95.2968      1.00000
     28     -95.2820      1.00000
     29     -95.2503      1.00000
     30     -95.0614      1.00000
     31     -95.0260      1.00000
     32     -95.0087      1.00000
     33     -92.3290      1.00000
     34     -92.2193      1.00000
     35     -92.2069      1.00000
     36     -92.1263      1.00000
     37     -92.0134      1.00000
     38     -91.9952      1.00000
     39     -90.9325      1.00000
     40     -90.9254      1.00000
     41     -90.9130      1.00000
     42     -90.8266      1.00000
     43     -90.7958      1.00000
     44     -90.7650      1.00000
     45     -90.4755      1.00000
     46     -90.4666      1.00000
     47     -90.4547      1.00000
     48     -69.3885      1.00000
     49     -69.3328      1.00000
     50     -69.3297      1.00000
     51     -66.9123      1.00000
     52     -66.8668      1.00000
     53     -66.8375      1.00000
     54     -66.2992      1.00000
     55     -66.2855      1.00000
     56     -66.2400      1.00000
     57     -66.1034      1.00000
     58     -66.0718      1.00000
     59     -66.0583      1.00000
     60     -66.0562      1.00000
     61     -66.0140      1.00000
     62     -66.0118      1.00000
     63     -66.0099      1.00000
     64     -66.0045      1.00000
     65     -66.0023      1.00000
     66     -65.9867      1.00000
     67     -65.9523      1.00000
     68     -65.9520      1.00000
     69     -65.9394      1.00000
     70     -65.9332      1.00000
     71     -65.9224      1.00000
     72     -65.9100      1.00000
     73     -65.8606      1.00000
     74     -65.8423      1.00000
     75     -65.8062      1.00000
     76     -65.7961      1.00000
     77     -65.7807      1.00000
     78     -65.7708      1.00000
     79     -65.7451      1.00000
     80     -65.7107      1.00000
     81     -64.8938      1.00000
     82     -64.8548      1.00000
     83     -64.7819      1.00000
     84     -64.6816      1.00000
     85     -64.6396      1.00000
     86     -64.5691      1.00000
     87     -64.5671      1.00000
     88     -64.5174      1.00000
     89     -64.4741      1.00000
     90     -64.4310      1.00000
     91     -64.3954      1.00000
     92     -64.3395      1.00000
     93     -26.5808      1.00000
     94     -25.9286      1.00000
     95     -25.7844      1.00000
     96     -25.3069      1.00000
     97     -25.0800      1.00000
     98     -25.0146      1.00000
     99     -25.0024      1.00000
    100     -24.8536      1.00000
    101     -24.7506      1.00000
    102     -24.7088      1.00000
    103     -24.5445      1.00000
    104     -24.4944      1.00000
    105     -24.3786      1.00000
    106     -24.2111      1.00000
    107     -23.8791      1.00000
    108     -23.8434      1.00000
    109     -23.7842      1.00000
    110     -23.6691      1.00000
    111     -23.3982      1.00000
    112     -23.2091      1.00000
    113     -23.1549      1.00000
    114     -23.1091      1.00000
    115     -23.0527      1.00000
    116     -23.0478      1.00000
    117     -23.0143      1.00000
    118     -22.9785      1.00000
    119     -22.8448      1.00000
    120     -22.7862      1.00000
    121     -22.7334      1.00000
    122     -22.6420      1.00000
    123     -22.5084      1.00000
    124     -22.3979      1.00000
    125     -22.2908      1.00000
    126     -22.2491      1.00000
    127     -22.2205      1.00000
    128     -22.1559      1.00000
    129     -22.1134      1.00000
    130     -22.1088      1.00000
    131     -22.0829      1.00000
    132     -22.0576      1.00000
    133     -22.0193      1.00000
    134     -21.9966      1.00000
    135     -21.9759      1.00000
    136     -21.9621      1.00000
    137     -21.9306      1.00000
    138     -21.8010      1.00000
    139     -21.7723      1.00000
    140     -21.7318      1.00000
    141     -21.5616      1.00000
    142     -21.4376      1.00000
    143     -21.3826      1.00000
    144     -21.2326      1.00000
    145     -21.1623      1.00000
    146     -21.0156      1.00000
    147     -20.8658      1.00000
    148     -20.7770      1.00000
    149     -20.4059      1.00000
    150     -20.3553      1.00000
    151     -20.0069      1.00000
    152     -19.9981      1.00000
    153     -19.9530      1.00000
    154     -19.8479      1.00000
    155     -19.5956      1.00000
    156     -19.3094      1.00000
    157     -19.2940      1.00000
    158     -19.1353      1.00000
    159     -19.0167      1.00000
    160     -18.9270      1.00000
    161     -18.8763      1.00000
    162     -18.8400      1.00000
    163     -18.6343      1.00000
    164     -18.4766      1.00000
    165     -15.0743      1.00000
    166     -14.3878      1.00000
    167     -14.0159      1.00000
    168     -13.8364      1.00000
    169     -13.3153      1.00000
    170     -12.8839      1.00000
    171     -12.8293      1.00000
    172     -12.6171      1.00000
    173     -12.4817      1.00000
    174     -12.3031      1.00000
    175     -12.0817      1.00000
    176     -11.9309      1.00000
    177     -11.6132      1.00000
    178     -11.5072      1.00000
    179     -11.3691      1.00000
    180     -11.3140      1.00000
    181     -11.0376      1.00000
    182     -10.8951      1.00000
    183     -10.8226      1.00000
    184     -10.6710      1.00000
    185     -10.6027      1.00000
    186     -10.5015      1.00000
    187     -10.3346      1.00000
    188     -10.2432      1.00000
    189     -10.1841      1.00000
    190     -10.0901      1.00000
    191      -9.9830      1.00000
    192      -9.8592      1.00000
    193      -9.8307      1.00000
    194      -9.6653      1.00000
    195      -9.5716      1.00000
    196      -9.4983      1.00000
    197      -9.3966      1.00000
    198      -9.3545      1.00000
    199      -9.2991      1.00000
    200      -9.1645      1.00000
    201      -9.0614      1.00000
    202      -8.9983      1.00000
    203      -8.9941      1.00000
    204      -8.9465      1.00000
    205      -8.8727      1.00000
    206      -8.8558      1.00000
    207      -8.8265      1.00000
    208      -8.7804      1.00000
    209      -8.7103      1.00000
    210      -8.6675      1.00000
    211      -8.6521      1.00000
    212      -8.5277      1.00000
    213      -8.4840      1.00000
    214      -8.4497      1.00000
    215      -8.3304      1.00000
    216      -8.2594      1.00000
    217      -8.2459      1.00000
    218      -8.1371      1.00000
    219      -8.0387      1.00000
    220      -8.0193      1.00000
    221      -7.9479      1.00000
    222      -7.8156      1.00000
    223      -7.7624      1.00000
    224      -7.6998      1.00000
    225      -7.6851      1.00000
    226      -7.6443      1.00000
    227      -7.5971      1.00000
    228      -7.5356      1.00000
    229      -7.4808      1.00000
    230      -7.4400      1.00000
    231      -7.4035      1.00000
    232      -7.3866      1.00000
    233      -7.3403      1.00000
    234      -7.2823      1.00000
    235      -7.0893      1.00000
    236      -7.0219      1.00000
    237      -6.9644      1.00000
    238      -6.9144      1.00000
    239      -6.8580      1.00000
    240      -6.7701      1.00000
    241      -6.7142      1.00000
    242      -6.6649      1.00000
    243      -6.6040      1.00000
    244      -6.5819      1.00000
    245      -6.5202      1.00000
    246      -6.5099      1.00000
    247      -6.4477      1.00000
    248      -6.4205      1.00000
    249      -6.3787      1.00000
    250      -6.3219      1.00000
    251      -6.2880      1.00000
    252      -6.2786      1.00000
    253      -6.2361      1.00000
    254      -6.2176      1.00000
    255      -6.2017      1.00000
    256      -6.1617      1.00000
    257      -6.1332      1.00000
    258      -6.1097      1.00000
    259      -6.0653      1.00000
    260      -6.0270      1.00000
    261      -6.0129      1.00000
    262      -5.9913      1.00000
    263      -5.9537      1.00000
    264      -5.9249      1.00000
    265      -5.9121      1.00000
    266      -5.8723      1.00000
    267      -5.8616      1.00000
    268      -5.8207      1.00000
    269      -5.8111      1.00000
    270      -5.8034      1.00000
    271      -5.7765      1.00000
    272      -5.7347      1.00000
    273      -5.6934      1.00000
    274      -5.6409      1.00000
    275      -5.6258      1.00000
    276      -5.6023      1.00000
    277      -5.6003      1.00000
    278      -5.5887      1.00000
    279      -5.5696      1.00000
    280      -5.5313      1.00000
    281      -5.5148      1.00000
    282      -5.4844      1.00000
    283      -5.4472      1.00000
    284      -5.4292      1.00000
    285      -5.4125      1.00000
    286      -5.3753      1.00000
    287      -5.3504      1.00000
    288      -5.3341      1.00000
    289      -5.3111      1.00000
    290      -5.2931      1.00000
    291      -5.2453      1.00000
    292      -5.2295      1.00000
    293      -5.2143      1.00000
    294      -5.1716      1.00000
    295      -5.1285      1.00000
    296      -5.0979      1.00000
    297      -5.0603      1.00000
    298      -5.0393      1.00000
    299      -5.0150      1.00000
    300      -4.9815      1.00000
    301      -4.9174      1.00000
    302      -4.8902      1.00000
    303      -4.8390      1.00000
    304      -4.8020      1.00000
    305      -4.7533      1.00000
    306      -4.7304      1.00000
    307      -4.6949      1.00000
    308      -4.6630      1.00000
    309      -4.6188      1.00000
    310      -4.5858      1.00000
    311      -4.5585      1.00000
    312      -4.5226      1.00000
    313      -4.4644      1.00000
    314      -4.4611      1.00000
    315      -4.3821      1.00000
    316      -4.3660      1.00000
    317      -4.3238      1.00000
    318      -4.3074      1.00000
    319      -4.2628      1.00000
    320      -4.2500      1.00000
    321      -4.2319      1.00000
    322      -4.2198      1.00000
    323      -4.1258      1.00000
    324      -4.0647      1.00000
    325      -4.0597      1.00000
    326      -4.0321      1.00000
    327      -4.0164      1.00000
    328      -3.9518      1.00000
    329      -3.9226      1.00000
    330      -3.9061      1.00000
    331      -3.8965      1.00000
    332      -3.8743      1.00000
    333      -3.8444      1.00000
    334      -3.8055      1.00000
    335      -3.7543      1.00000
    336      -3.7433      1.00000
    337      -3.7200      1.00000
    338      -3.7154      1.00000
    339      -3.7032      1.00000
    340      -3.6597      1.00000
    341      -3.6480      1.00000
    342      -3.5881      1.00000
    343      -3.5480      1.00000
    344      -3.5321      1.00000
    345      -3.4545      1.00000
    346      -3.3692      1.00000
    347      -3.3295      1.00000
    348      -3.3032      1.00000
    349      -3.2723      1.00000
    350      -3.2351      1.00000
    351      -3.2161      1.00000
    352      -3.1712      1.00000
    353      -3.1622      1.00000
    354      -3.0802      1.00000
    355      -3.0560      1.00000
    356      -3.0040      1.00000
    357      -2.9414      1.00000
    358      -2.9258      1.00000
    359      -2.8910      1.00000
    360      -2.8469      1.00000
    361      -2.8239      1.00000
    362      -2.7938      1.00000
    363      -2.7602      1.00000
    364      -2.6961      1.00000
    365      -2.6304      1.00000
    366      -2.5354      1.00000
    367      -2.5035      1.00000
    368      -2.4240      1.00000
    369      -2.3626      1.00000
    370      -2.2964      1.00000
    371      -2.1893      1.00000
    372      -1.9159      1.00000
    373      -1.8233      1.00000
    374      -1.8200      1.00000
    375      -1.7146      1.00000
    376      -1.6624      1.00000
    377      -1.5272      1.00000
    378      -1.4875      1.00000
    379      -1.3598      1.00000
    380      -1.1075      1.00000
    381       0.0653      1.00000
    382       0.0728      1.00000
    383       0.0880      1.00000
    384       0.1019      1.00000
    385       0.3543      1.00000
    386       2.3750      0.00000
    387       3.2366      0.00000
    388       4.1366      0.00000
    389       4.2205      0.00000
    390       4.4392      0.00000
    391       4.5280      0.00000
    392       4.6479      0.00000
    393       4.8245      0.00000
    394       4.8535      0.00000
    395       5.0194      0.00000
    396       5.1709      0.00000
    397       5.2240      0.00000
    398       5.2746      0.00000
    399       5.3286      0.00000
    400       5.4367      0.00000
    401       5.4891      0.00000
    402       5.5009      0.00000
    403       5.6174      0.00000
    404       5.6524      0.00000
    405       5.7152      0.00000
    406       5.7844      0.00000
    407       5.7953      0.00000
    408       5.8161      0.00000
    409       5.9793      0.00000
    410       5.9910      0.00000
    411       6.0185      0.00000
    412       6.0461      0.00000
    413       6.0838      0.00000
    414       6.1458      0.00000
    415       6.1610      0.00000
    416       6.2175      0.00000
    417       6.2789      0.00000
    418       6.3124      0.00000
    419       6.3869      0.00000
    420       6.4241      0.00000
    421       6.4414      0.00000
    422       6.5345      0.00000
    423       6.5447      0.00000
    424       6.5919      0.00000
    425       6.6536      0.00000
    426       6.7223      0.00000
    427       6.7720      0.00000
    428       6.7943      0.00000
    429       6.8179      0.00000
    430       6.8949      0.00000
    431       6.9281      0.00000
    432       6.9432      0.00000
    433       6.9979      0.00000
    434       7.0451      0.00000
    435       7.0526      0.00000
    436       7.0788      0.00000
    437       7.1203      0.00000
    438       7.1740      0.00000
    439       7.1974      0.00000
    440       7.2296      0.00000
    441       7.2573      0.00000
    442       7.2938      0.00000
    443       7.3281      0.00000
    444       7.3643      0.00000
    445       7.4153      0.00000
    446       7.4536      0.00000
    447       7.4615      0.00000
    448       7.4830      0.00000
    449       7.5101      0.00000
    450       7.5421      0.00000
    451       7.5878      0.00000
    452       7.5929      0.00000
    453       7.6370      0.00000
    454       7.6518      0.00000
    455       7.6898      0.00000
    456       7.7153      0.00000
    457       7.7503      0.00000
    458       7.7728      0.00000
    459       7.7957      0.00000
    460       7.8053      0.00000
    461       7.8324      0.00000
    462       7.8540      0.00000
    463       7.8981      0.00000
    464       7.9369      0.00000
    465       7.9713      0.00000
    466       8.0007      0.00000
    467       8.0110      0.00000
    468       8.0366      0.00000
    469       8.0924      0.00000
    470       8.1158      0.00000
    471       8.1296      0.00000
    472       8.1430      0.00000
    473       8.1788      0.00000
    474       8.2125      0.00000
    475       8.2211      0.00000
    476       8.2638      0.00000
    477       8.2825      0.00000
    478       8.3390      0.00000
    479       8.3659      0.00000
    480       8.3772      0.00000
    481       8.4153      0.00000
    482       8.4387      0.00000
    483       8.4952      0.00000
    484       8.5286      0.00000
    485       8.5579      0.00000
    486       8.5780      0.00000
    487       8.6022      0.00000
    488       8.6133      0.00000
    489       8.6357      0.00000
    490       8.6850      0.00000
    491       8.7156      0.00000
    492       8.7564      0.00000
    493       8.7992      0.00000
    494       8.8555      0.00000
    495       8.8849      0.00000
    496       8.9092      0.00000
    497       8.9484      0.00000
    498       8.9887      0.00000
    499       8.9973      0.00000
    500       9.0544      0.00000
    501       9.0879      0.00000
    502       9.1153      0.00000
    503       9.1336      0.00000
    504       9.1995      0.00000
    505       9.2576      0.00000
    506       9.2689      0.00000
    507       9.3050      0.00000
    508       9.3262      0.00000
    509       9.3616      0.00000
    510       9.4439      0.00000
    511       9.4534      0.00000
    512       9.4886      0.00000
    513       9.5096      0.00000
    514       9.5277      0.00000
    515       9.5857      0.00000
    516       9.6113      0.00000
    517       9.6657      0.00000
    518       9.6895      0.00000
    519       9.7270      0.00000
    520       9.7748      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
-79.965  15.973 -16.256  -0.003   0.007  -0.009  -0.002   0.007
 15.973   3.731  -6.565  -0.001  -0.010   0.002  -0.002  -0.011
-16.256  -6.565  15.479   0.001   0.013  -0.003  -0.003   0.004
 -0.003  -0.001   0.001 -72.966   0.003  -0.013 -63.622   0.004
  0.007  -0.010   0.013   0.003 -72.936  -0.004   0.004 -63.593
 -0.009   0.002  -0.003  -0.013  -0.004 -72.979  -0.011  -0.003
 -0.002  -0.002  -0.003 -63.622   0.004  -0.011 -55.528   0.004
  0.007  -0.011   0.004   0.004 -63.593  -0.003   0.004 -55.501
 -0.008   0.001  -0.004  -0.011  -0.003 -63.633  -0.009  -0.002
  0.011   0.006  -0.029   8.755  -0.008  -0.009   5.165  -0.010
  0.046   0.020  -0.063  -0.008   8.750  -0.006  -0.010   5.141
 -0.002   0.002  -0.013  -0.009  -0.006   8.749  -0.008  -0.004
 -0.014   0.004  -0.007  -0.006  -0.002   0.002  -0.005  -0.002
  0.005   0.004  -0.000   0.017   0.002  -0.002   0.014   0.001
  0.028   0.004   0.046  -0.001   0.019   0.003  -0.001   0.011
 -0.004   0.002  -0.013  -0.002  -0.005   0.015  -0.002  -0.004
 -0.007   0.001  -0.002  -0.003  -0.001  -0.005  -0.002  -0.001
  0.013  -0.003   0.002   0.004   0.000  -0.003   0.003   0.000
  0.007  -0.001  -0.021  -0.014  -0.007   0.000  -0.016  -0.007
  0.014   0.011  -0.105  -0.001  -0.045   0.001   0.001  -0.038
  0.001  -0.004   0.013   0.000   0.007  -0.013   0.000   0.005
  0.006  -0.001   0.002   0.002   0.000   0.003   0.004   0.000
 -0.013   0.001  -0.002  -0.001   0.001   0.008   0.000   0.002
 -0.016  -0.009   0.007   0.019   0.012   0.001   0.018   0.013
 -0.038  -0.045   0.022   0.000   0.067  -0.004   0.000   0.067
 -0.002   0.005  -0.001   0.001  -0.008   0.020   0.002  -0.007
 -0.005   0.001  -0.002  -0.004   0.001   0.000  -0.004   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.000   0.002   0.000   0.001   0.003   0.000   0.001
 -0.002  -0.000   0.008   0.010   0.004   0.001   0.006   0.003
 -0.011  -0.001   0.033  -0.002   0.003   0.002  -0.002  -0.000
  0.003   0.000  -0.007   0.001   0.004   0.010   0.001   0.003
 -0.000  -0.000   0.001  -0.003  -0.001  -0.001  -0.002  -0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000  -0.000
  0.002   0.001  -0.001   0.002   0.000   0.005   0.001   0.000
  0.003   0.002  -0.000   0.002  -0.003  -0.006   0.002  -0.003
  0.002   0.003   0.003  -0.029  -0.002  -0.006  -0.030  -0.004
  0.010   0.014   0.004   0.007   0.026  -0.011   0.007   0.015
 -0.003  -0.004   0.001  -0.006  -0.017  -0.030  -0.005  -0.014
  0.001   0.001  -0.001   0.006   0.003   0.005   0.006   0.002
 -0.000   0.000  -0.000  -0.006   0.001   0.003  -0.005   0.001
 pseudopotential strength for first ion, spin component:           2
-79.932  15.941 -16.260  -0.003  -0.017  -0.005  -0.003  -0.017
 15.941   3.753  -6.498  -0.002   0.003  -0.001  -0.002   0.004
-16.260  -6.498  15.869  -0.006  -0.047   0.003  -0.004  -0.027
 -0.003  -0.002  -0.006 -72.882   0.002   0.000 -63.560   0.003
 -0.017   0.003  -0.047   0.002 -72.890   0.001   0.003 -63.546
 -0.005  -0.001   0.003   0.000   0.001 -72.882  -0.000  -0.001
 -0.003  -0.002  -0.004 -63.560   0.003  -0.000 -55.479   0.004
 -0.017   0.004  -0.027   0.003 -63.546  -0.001   0.004 -55.451
 -0.004  -0.002   0.001  -0.000  -0.001 -63.560  -0.001  -0.003
  0.005   0.004  -0.000   8.827  -0.016   0.006   5.243  -0.018
 -0.025  -0.002   0.056  -0.016   8.621   0.021  -0.018   5.014
  0.006   0.004  -0.012   0.006   0.021   8.830   0.006   0.023
  0.000  -0.003   0.005  -0.003  -0.001   0.003  -0.004  -0.001
  0.003   0.008  -0.008   0.017  -0.001  -0.001   0.018  -0.001
  0.004   0.063  -0.071  -0.005  -0.010   0.005  -0.005  -0.006
 -0.000  -0.011   0.014  -0.001   0.001   0.016  -0.001   0.001
  0.001  -0.001   0.001  -0.005  -0.001  -0.003  -0.005  -0.001
 -0.004   0.001   0.002  -0.000  -0.001  -0.004  -0.001  -0.000
  0.011  -0.004  -0.024  -0.005  -0.002  -0.001  -0.002  -0.002
  0.095  -0.031  -0.148   0.004   0.010  -0.001   0.003   0.008
 -0.016   0.006   0.023  -0.001  -0.002  -0.006  -0.000  -0.002
 -0.001   0.000   0.000   0.004  -0.000  -0.000   0.004  -0.000
  0.008   0.003  -0.000   0.005   0.003   0.001   0.006   0.003
 -0.025  -0.013   0.007  -0.034  -0.003   0.003  -0.035  -0.002
 -0.184  -0.084   0.041  -0.001  -0.055  -0.002  -0.001  -0.052
  0.031   0.013  -0.006   0.003   0.007  -0.032   0.003   0.007
  0.003   0.001  -0.000   0.001   0.001   0.005   0.001   0.001
 -0.001  -0.000   0.002  -0.000   0.000  -0.001  -0.000   0.000
 -0.002  -0.000   0.005  -0.004  -0.004   0.004  -0.003  -0.003
 -0.001  -0.001   0.000   0.026   0.011  -0.001   0.019   0.007
 -0.005  -0.003  -0.002  -0.000   0.069  -0.001  -0.000   0.049
  0.001   0.001   0.000  -0.001  -0.015   0.026  -0.001  -0.011
 -0.001  -0.000   0.002  -0.004  -0.001  -0.004  -0.002  -0.000
  0.000  -0.000  -0.000   0.002   0.000  -0.001   0.001   0.000
  0.002   0.001   0.001   0.000  -0.000   0.002   0.000  -0.000
  0.003   0.003   0.001   0.003   0.010  -0.005   0.005   0.010
  0.002  -0.000   0.002  -0.021  -0.022   0.005  -0.034  -0.023
  0.010  -0.003   0.009  -0.003  -0.133   0.011  -0.001  -0.144
 -0.002   0.000  -0.002   0.005   0.034  -0.021   0.004   0.035
  0.001   0.001  -0.000   0.005   0.001   0.001   0.006   0.001
 -0.000  -0.000   0.000  -0.002  -0.001   0.001  -0.003  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000
  0.005   1.101  -0.001  -0.088  -0.130  -0.045   0.095   0.139   0.049  -0.003  -0.006  -0.001   0.009  -0.058  -0.319   0.045
  0.005  -0.001   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.088   0.000   2.040   0.120   0.008  -0.060  -0.128  -0.008   0.003   0.003   0.000  -0.023   0.022  -0.005  -0.022
 -0.001  -0.130   0.003   0.120   2.894  -0.052  -0.128  -0.972   0.055   0.003   0.026  -0.001  -0.008  -0.043  -0.136   0.004
  0.000  -0.045  -0.000   0.008  -0.052   2.034  -0.008   0.055  -0.053   0.000  -0.001   0.003  -0.035  -0.023   0.030   0.005
 -0.000   0.095  -0.000  -0.060  -0.128  -0.008   0.086   0.137   0.009  -0.002  -0.004  -0.000   0.026  -0.025   0.006   0.024
  0.001   0.139  -0.003  -0.128  -0.972   0.055   0.137   1.059  -0.059  -0.004  -0.027   0.001   0.009   0.047   0.148  -0.004
 -0.000   0.049   0.000  -0.008   0.055  -0.053   0.009  -0.059   0.079  -0.000   0.001  -0.002   0.038   0.025  -0.033  -0.006
  0.000  -0.003   0.000   0.003   0.003   0.000  -0.002  -0.004  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.001
  0.001  -0.006   0.000   0.003   0.026  -0.001  -0.004  -0.027   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.004   0.000
  0.000  -0.001  -0.000   0.000  -0.001   0.003  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.001  -0.001   0.001   0.001
  0.000   0.009   0.000  -0.023  -0.008  -0.035   0.026   0.009   0.038  -0.001  -0.000  -0.001   2.000  -0.002   0.005  -0.002
 -0.000  -0.058   0.000   0.022  -0.043  -0.023  -0.025   0.047   0.025   0.002  -0.001  -0.001  -0.002   1.997  -0.016   0.001
 -0.001  -0.319   0.000  -0.005  -0.136   0.030   0.006   0.148  -0.033  -0.000  -0.004   0.001   0.005  -0.016   1.895   0.017
  0.000   0.045  -0.000  -0.022   0.004   0.005   0.024  -0.004  -0.006  -0.001   0.000   0.001  -0.002   0.001   0.017   1.999
 -0.000   0.004  -0.000   0.010  -0.002  -0.024  -0.011   0.002   0.026  -0.000  -0.000  -0.001  -0.003   0.002   0.003  -0.000
 -0.000   0.002  -0.000  -0.002  -0.002   0.000   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.009   0.001  -0.001  -0.000
 -0.000   0.007   0.000   0.006   0.009   0.001  -0.007  -0.010  -0.000   0.000   0.000   0.000   0.001  -0.011   0.001  -0.001
 -0.001   0.027   0.000   0.008   0.074  -0.005  -0.008  -0.081   0.005   0.000   0.002  -0.000  -0.001   0.001  -0.007  -0.000
  0.000  -0.002  -0.000   0.000  -0.013   0.008   0.000   0.014  -0.009   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.012
 -0.000   0.000  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   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   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000   0.001   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   0.004   0.000   0.001   0.011  -0.001  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.002   0.000   0.002  -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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.000   0.001
  0.000   0.002   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.007   0.001  -0.000   0.002
  0.000  -0.001  -0.000  -0.010  -0.010  -0.000   0.005   0.009   0.000  -0.000  -0.000  -0.000  -0.001  -0.005   0.000   0.001
  0.002  -0.006  -0.000  -0.003  -0.046   0.002   0.004   0.038  -0.002  -0.000  -0.001   0.000  -0.001  -0.001  -0.006  -0.001
 -0.000   0.001   0.000   0.000   0.009  -0.010   0.000  -0.008   0.005  -0.000   0.000  -0.000   0.000   0.001   0.002  -0.004
  0.000   0.000   0.000   0.001   0.001   0.001  -0.000  -0.001  -0.001   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   0.000   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   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
  0.000  -0.001  -0.000   0.000  -0.005  -0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.000   0.000   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  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000
  0.000   0.636  -0.001  -0.105  -0.483   0.004   0.114   0.527  -0.005  -0.003  -0.015   0.000  -0.019   0.019   0.255  -0.057
 -0.000  -0.001   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   0.000
  0.000  -0.105   0.000   0.023   0.072   0.003  -0.022  -0.078  -0.003   0.001   0.002   0.000   0.004  -0.071  -0.016   0.003
 -0.001  -0.483   0.001   0.072   0.331   0.001  -0.078  -0.370   0.001   0.002   0.010   0.000   0.007  -0.021  -0.192   0.027
  0.000   0.004  -0.000   0.003   0.001   0.010  -0.003   0.001  -0.008   0.000   0.000   0.001  -0.017  -0.003  -0.004  -0.070
 -0.000   0.114  -0.000  -0.022  -0.078  -0.003   0.021   0.086   0.003  -0.001  -0.002  -0.000  -0.005   0.077   0.017  -0.003
  0.001   0.527  -0.001  -0.078  -0.370   0.001   0.086   0.413  -0.003  -0.002  -0.012   0.000  -0.008   0.022   0.209  -0.030
 -0.000  -0.005   0.000  -0.003   0.001  -0.008   0.003  -0.003   0.005  -0.000   0.000  -0.000   0.018   0.003   0.004   0.076
 -0.000  -0.003   0.000   0.001   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.003  -0.000   0.000
 -0.001  -0.015   0.000   0.002   0.010   0.000  -0.002  -0.012   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.007   0.001
  0.000   0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.003
 -0.000  -0.019   0.000   0.004   0.007  -0.017  -0.005  -0.008   0.018   0.000   0.000  -0.001  -0.004  -0.001  -0.007  -0.000
  0.000   0.019  -0.000  -0.071  -0.021  -0.003   0.077   0.022   0.003  -0.003  -0.001  -0.000  -0.001  -0.006   0.008  -0.004
  0.001   0.255  -0.002  -0.016  -0.192  -0.004   0.017   0.209   0.004  -0.000  -0.007  -0.000  -0.007   0.008   0.084  -0.020
 -0.000  -0.057   0.000   0.003   0.027  -0.070  -0.003  -0.030   0.076   0.000   0.001  -0.003  -0.000  -0.004  -0.020  -0.003
 -0.000  -0.004   0.000   0.013   0.002   0.001  -0.014  -0.002  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.002   0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.001
  0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.010  -0.001   0.000
  0.001  -0.017   0.000   0.002   0.012  -0.000  -0.002  -0.012   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.001   0.003
 -0.000   0.005  -0.000  -0.001  -0.004   0.001   0.001   0.004  -0.001  -0.000  -0.000   0.000   0.001   0.000   0.003   0.009
 -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   0.001   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
 -0.001  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -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   0.000  -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   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.000   0.001
  0.000   0.002  -0.000   0.005  -0.002   0.000   0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.008   0.002  -0.000
  0.001   0.007  -0.000  -0.001  -0.001   0.001   0.001   0.007  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.013  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.005  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000   0.000  -0.001   0.008
 -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -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   0.000
  0.000   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   0.000  -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  -0.000  -0.000   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
 -0.000  -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  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0063: real time      0.0064
    FORNL :  cpu time      0.2531: real time      0.2537
    STRESS:  cpu time      2.6661: real time      2.6734
    FORCOR:  cpu time      0.4617: real time      0.4629
    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  1006.69333  1006.69333  1006.69333
  Ewald     807.32880 -2356.95393 -4166.59804   636.04863   963.47270  -347.37270
  Hartree 23778.11542 20923.93915 19258.25560   475.49224   972.11288  -367.28336
  E(xc)   -4579.14684 -4579.09230 -4578.15165    -0.53201     0.40893    -0.26455
  Local  -39989.10373-33969.14438-30477.96652 -1107.99383 -1941.49762   713.84243
  n-local   445.86523   430.84418   417.75888     9.29987    -5.74234     1.63800
  augment  3755.91183  3755.75261  3753.68112    -1.13124     0.83068    -0.36594
  Kinetic 14774.24692 14788.19390 14785.99713   -11.16297    10.39640    -0.22377
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08905     0.23255    -0.33017     0.02070    -0.01836    -0.02989
  in kB      -0.06275     0.16386    -0.23264     0.01458    -0.01294    -0.02106
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2273.82
      direct lattice vectors                 reciprocal lattice vectors
    13.710418866  0.197743345  0.050980538     0.072341848  0.041244969  0.000138188
    -6.683109943 11.722310111 -0.128755570    -0.001223584  0.084619090  0.000843133
     0.052483592 -0.139073343 14.033936005    -0.000274019  0.000626516  0.071263081

  length of vectors
    13.711939576 13.494187299 14.034723215     0.083273702  0.084632136  0.071266361


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.764E+03 0.462E+03 -.108E+04   -.764E+03 -.459E+03 0.109E+04   -.750E+00 -.284E+01 -.776E+01
   -.505E+02 0.234E+03 0.161E+03   0.437E+02 -.232E+03 -.159E+03   0.687E+01 -.111E+01 -.221E+01
   0.218E+02 -.276E+03 -.920E+02   -.233E+02 0.287E+03 0.940E+02   0.150E+01 -.114E+02 -.201E+01
   -.186E+03 -.185E+03 0.126E+03   0.186E+03 0.189E+03 -.125E+03   -.725E+00 -.402E+01 -.744E+00
   0.118E+03 0.854E+02 -.314E+03   -.113E+03 -.865E+02 0.311E+03   -.479E+01 0.107E+01 0.249E+01
   -.610E+02 -.309E+03 -.219E+03   0.588E+02 0.309E+03 0.220E+03   0.220E+01 0.160E+00 -.155E+01
   -.269E+03 -.120E+03 0.211E+03   0.271E+03 0.122E+03 -.213E+03   -.180E+01 -.137E+01 0.139E+01
   -.296E+02 0.351E+03 0.293E+03   0.194E+02 -.343E+03 -.284E+03   0.101E+02 -.785E+01 -.857E+01
   0.188E+02 0.344E+03 0.254E+03   -.176E+02 -.342E+03 -.253E+03   -.123E+01 -.159E+01 -.136E+01
   -.164E+03 -.177E+03 0.228E+03   0.163E+03 0.169E+03 -.231E+03   0.836E+00 0.721E+01 0.274E+01
   0.660E+02 0.298E+03 0.193E+03   -.536E+02 -.300E+03 -.194E+03   -.125E+02 0.154E+01 0.149E+01
   -.199E+03 0.267E+02 -.175E+03   0.207E+03 -.343E+02 0.173E+03   -.789E+01 0.767E+01 0.236E+01
   0.435E+02 -.401E+03 0.117E+03   -.498E+02 0.401E+03 -.117E+03   0.634E+01 0.744E+00 0.414E+00
   0.244E+03 -.874E+02 0.325E+03   -.245E+03 0.892E+02 -.316E+03   0.884E+00 -.176E+01 -.827E+01
   -.213E+03 -.143E+03 0.185E+03   0.213E+03 0.143E+03 -.192E+03   0.909E+00 -.354E+00 0.666E+01
   -.150E+03 0.272E+03 0.323E+03   0.155E+03 -.276E+03 -.325E+03   -.494E+01 0.449E+01 0.113E+01
   -.238E+03 0.882E+02 -.163E+03   0.237E+03 -.899E+02 0.169E+03   0.706E+00 0.169E+01 -.658E+01
   -.274E+03 0.111E+03 -.283E+03   0.273E+03 -.115E+03 0.276E+03   0.505E+00 0.387E+01 0.747E+01
   0.248E+03 -.660E+02 0.204E+03   -.248E+03 0.704E+02 -.193E+03   -.736E+00 -.440E+01 -.117E+02
   0.333E+03 -.144E+03 0.136E+03   -.322E+03 0.141E+03 -.145E+03   -.108E+02 0.246E+01 0.857E+01
   -.363E+02 -.304E+03 -.204E+03   0.257E+02 0.305E+03 0.206E+03   0.106E+02 -.131E+01 -.194E+01
   0.155E+03 0.184E+03 -.159E+03   -.157E+03 -.177E+03 0.163E+03   0.259E+01 -.791E+01 -.479E+01
   0.681E+02 -.275E+03 -.367E+03   -.671E+02 0.272E+03 0.354E+03   -.104E+01 0.272E+01 0.124E+02
   0.117E+03 0.612E+02 -.842E+02   -.119E+03 -.596E+02 0.900E+02   0.192E+01 -.167E+01 -.600E+01
   0.358E+02 0.635E+02 -.146E+03   -.330E+02 -.680E+02 0.143E+03   -.295E+01 0.466E+01 0.280E+01
   -.505E+02 -.130E+03 -.110E+03   0.552E+02 0.131E+03 0.107E+03   -.485E+01 -.687E+00 0.362E+01
   0.840E+02 -.113E+03 0.898E+02   -.878E+02 0.115E+03 -.858E+02   0.394E+01 -.296E+01 -.418E+01
   0.311E+02 -.153E+03 0.143E+03   -.317E+02 0.153E+03 -.149E+03   0.586E+00 -.135E+00 0.610E+01
   -.736E+02 0.691E+02 -.955E+02   0.741E+02 -.681E+02 0.102E+03   -.458E+00 -.963E+00 -.669E+01
   -.657E+02 0.123E+03 -.136E+03   0.617E+02 -.122E+03 0.131E+03   0.422E+01 -.132E+01 0.559E+01
   -.110E+03 0.148E+03 -.856E-01   0.111E+03 -.150E+03 -.214E+01   -.366E+00 0.244E+01 0.233E+01
   0.350E+02 0.940E+02 0.390E+02   -.345E+02 -.947E+02 -.343E+02   -.523E+00 0.653E+00 -.494E+01
   -.103E+03 -.570E+02 0.738E+02   0.100E+03 0.614E+02 -.718E+02   0.305E+01 -.461E+01 -.212E+01
   -.120E+03 -.587E+02 0.117E+03   0.121E+03 0.559E+02 -.117E+03   -.780E+00 0.291E+01 -.298E-01
   0.157E+03 0.174E+02 -.791E+02   -.151E+03 -.227E+02 0.775E+02   -.591E+01 0.561E+01 0.161E+01
   0.609E+02 -.715E+02 0.114E+03   -.590E+02 0.712E+02 -.120E+03   -.197E+01 0.358E+00 0.635E+01
   0.100E+03 0.109E+03 -.365E+02   -.985E+02 -.104E+03 0.382E+02   -.169E+01 -.477E+01 -.184E+01
   -.978E+02 0.233E+03 -.954E+02   0.137E+03 -.232E+03 0.972E+02   -.390E+02 -.168E+01 -.176E+01
   -.233E+03 0.217E+03 -.979E+02   0.252E+03 -.234E+03 0.944E+02   -.185E+02 0.164E+02 0.352E+01
   0.718E+02 -.118E+03 -.276E+03   -.528E+02 0.129E+03 0.298E+03   -.190E+02 -.118E+02 -.223E+02
   -.660E+02 -.246E+03 0.324E+03   0.814E+02 0.251E+03 -.350E+03   -.154E+02 -.576E+01 0.256E+02
   0.198E+03 0.159E+02 0.259E+03   -.206E+03 0.158E+01 -.282E+03   0.745E+01 -.175E+02 0.229E+02
   0.112E+02 -.123E+03 -.346E+03   0.116E+02 0.134E+03 0.368E+03   -.228E+02 -.118E+02 -.228E+02
   -.722E+02 -.104E+03 0.283E+03   0.941E+02 0.845E+02 -.297E+03   -.220E+02 0.192E+02 0.147E+02
   0.101E+03 -.131E+03 -.148E+03   -.717E+02 0.149E+03 0.152E+03   -.295E+02 -.181E+02 -.388E+01
   0.254E+03 -.215E+03 0.195E+03   -.274E+03 0.232E+03 -.196E+03   0.202E+02 -.170E+02 0.109E+01
   0.180E+03 -.187E+03 0.126E+03   -.194E+03 0.208E+03 -.124E+03   0.144E+02 -.214E+02 -.175E+01
   -.207E+03 -.775E+02 -.356E+03   0.211E+03 0.638E+02 0.382E+03   -.356E+01 0.138E+02 -.257E+02
   -.147E+03 -.153E+03 0.362E+03   0.167E+03 0.136E+03 -.383E+03   -.194E+02 0.164E+02 0.206E+02
   0.643E+02 0.101E+03 -.298E+03   -.835E+02 -.833E+02 0.320E+03   0.192E+02 -.180E+02 -.216E+02
   -.593E+02 0.117E+03 0.249E+03   0.343E+02 -.129E+03 -.267E+03   0.251E+02 0.117E+02 0.182E+02
   0.119E+03 0.142E+03 -.414E+03   -.139E+03 -.131E+03 0.444E+03   0.198E+02 -.113E+02 -.293E+02
   -.785E+02 0.351E+02 0.180E+03   0.575E+02 -.388E+02 -.184E+03   0.211E+02 0.366E+01 0.464E+01
   0.776E+02 0.147E+03 0.270E+02   -.928E+02 -.135E+03 -.133E+02   0.153E+02 -.127E+02 -.138E+02
   0.104E+03 0.149E+03 0.440E+03   -.108E+03 -.156E+03 -.465E+03   0.411E+01 0.765E+01 0.247E+02
   -.106E+03 -.850E+02 -.213E+03   0.103E+03 0.834E+02 0.235E+03   0.306E+01 0.153E+01 -.219E+02
   -.834E+02 -.162E+03 -.139E+03   0.802E+02 0.164E+03 0.151E+03   0.322E+01 -.237E+01 -.121E+02
   0.341E+03 0.906E+02 0.171E+03   -.364E+03 -.120E+03 -.176E+03   0.231E+02 0.292E+02 0.451E+01
   -.475E+02 0.466E+03 -.101E+02   0.644E+02 -.494E+03 0.170E+02   -.169E+02 0.281E+02 -.698E+01
   -.341E+03 -.271E+03 0.162E+02   0.351E+03 0.298E+03 -.923E+01   -.101E+02 -.270E+02 -.697E+01
   0.285E+03 0.560E+02 0.332E+02   -.311E+03 -.793E+02 -.309E+02   0.265E+02 0.234E+02 -.231E+01
   -.161E+03 0.316E+03 0.811E+02   0.196E+03 -.330E+03 -.785E+02   -.349E+02 0.143E+02 -.257E+01
   0.389E+03 -.137E+03 -.986E+02   -.414E+03 0.127E+03 0.124E+03   0.247E+02 0.104E+02 -.258E+02
   -.183E+03 0.456E+03 0.117E+02   0.207E+03 -.475E+03 0.544E+01   -.238E+02 0.188E+02 -.172E+02
   0.914E+02 -.380E+03 0.286E+02   -.115E+03 0.394E+03 -.501E+02   0.240E+02 -.138E+02 0.216E+02
   -.392E+03 0.706E+02 0.263E+02   0.419E+03 -.592E+02 -.400E+02   -.273E+02 -.114E+02 0.137E+02
   0.185E+03 -.468E+03 0.157E+02   -.220E+03 0.481E+03 -.165E+02   0.356E+02 -.132E+02 0.721E+00
   0.674E+02 -.358E+03 0.731E+02   -.931E+02 0.376E+03 -.904E+02   0.258E+02 -.176E+02 0.174E+02
   -.347E+03 -.271E+03 -.243E+03   0.362E+03 0.290E+03 0.260E+03   -.154E+02 -.184E+02 -.169E+02
   -.369E+03 0.299E+02 -.754E+02   0.397E+03 -.104E+02 0.666E+02   -.283E+02 -.195E+02 0.881E+01
   0.303E+03 0.199E+03 -.118E+03   -.310E+03 -.228E+03 0.107E+03   0.706E+01 0.295E+02 0.110E+02
   0.966E+02 0.203E+03 0.157E+03   -.975E+02 -.207E+03 -.167E+03   0.830E+00 0.468E+01 0.106E+02
   0.511E+02 0.215E+03 0.150E+03   -.725E+02 -.207E+03 -.145E+03   0.215E+02 -.726E+01 -.495E+01
   -.391E+02 -.289E+03 -.165E+03   0.482E+02 0.297E+03 0.174E+03   -.913E+01 -.825E+01 -.890E+01
   -.841E+02 -.336E+03 -.370E+03   0.861E+02 0.351E+03 0.389E+03   -.202E+01 -.154E+02 -.190E+02
   0.197E+03 0.173E+03 -.306E+03   -.225E+03 -.156E+03 0.328E+03   0.283E+02 -.167E+02 -.221E+02
   -.115E+03 0.144E+03 0.303E+03   0.103E+03 -.152E+03 -.332E+03   0.125E+02 0.825E+01 0.288E+02
   -.514E+02 -.230E+03 0.370E+03   0.583E+02 0.229E+03 -.401E+03   -.689E+01 0.860E+00 0.310E+02
   -.169E+02 0.205E+03 -.466E+03   0.933E+01 -.205E+03 0.496E+03   0.762E+01 0.640E-01 -.308E+02
   0.757E+02 0.410E+03 0.295E+03   -.771E+02 -.430E+03 -.306E+03   0.134E+01 0.195E+02 0.112E+02
   0.193E+03 0.113E+03 -.260E+03   -.208E+03 -.123E+03 0.291E+03   0.148E+02 0.955E+01 -.312E+02
   -.117E+03 -.126E+03 0.384E+03   0.132E+03 0.104E+03 -.409E+03   -.152E+02 0.214E+02 0.256E+02
   -.342E+03 -.817E+02 0.449E+03   0.360E+03 0.821E+02 -.473E+03   -.184E+02 -.407E+00 0.241E+02
   0.232E+02 -.174E+03 -.401E+03   0.157E+01 0.180E+03 0.429E+03   -.248E+02 -.631E+01 -.282E+02
   0.549E+02 0.317E+03 0.464E+03   -.616E+02 -.331E+03 -.488E+03   0.680E+01 0.145E+02 0.237E+02
   0.145E+03 -.308E+02 0.280E+03   -.135E+03 0.535E+02 -.297E+03   -.101E+02 -.227E+02 0.167E+02
   -.132E+03 -.338E+01 -.321E+03   0.122E+03 -.164E+02 0.341E+03   0.983E+01 0.198E+02 -.206E+02
   0.204E+03 -.956E+02 0.345E+03   -.201E+03 0.121E+03 -.366E+03   -.264E+01 -.258E+02 0.210E+02
   0.707E+02 0.435E+02 0.329E+03   -.518E+02 -.240E+02 -.342E+03   -.190E+02 -.196E+02 0.128E+02
   -.902E+02 0.540E+02 -.247E+03   0.733E+02 -.737E+02 0.266E+03   0.169E+02 0.198E+02 -.183E+02
   -.211E+03 0.941E+02 -.314E+03   0.210E+03 -.121E+03 0.328E+03   0.711E+00 0.269E+02 -.144E+02
   0.345E+03 -.371E+03 0.163E+03   -.366E+03 0.388E+03 -.171E+03   0.208E+02 -.172E+02 0.818E+01
   0.183E+03 -.434E+03 0.483E+02   -.191E+03 0.456E+03 -.512E+02   0.806E+01 -.220E+02 0.291E+01
   0.637E+02 0.190E+03 -.199E+03   -.592E+02 -.193E+03 0.194E+03   -.458E+01 0.267E+01 0.495E+01
   -.215E+03 0.664E+00 -.209E+03   0.221E+03 -.106E+01 0.205E+03   -.596E+01 0.413E+00 0.404E+01
   -.109E+02 0.150E+03 -.983E+02   0.853E+01 -.145E+03 0.724E+02   0.238E+01 -.477E+01 0.260E+02
   0.309E+03 0.238E+03 -.658E+02   -.330E+03 -.253E+03 0.438E+02   0.219E+02 0.150E+02 0.220E+02
   -.304E+03 -.367E+02 0.236E+02   0.318E+03 0.479E+02 -.503E+02   -.140E+02 -.113E+02 0.267E+02
   -.309E+03 -.435E+02 -.555E+02   0.325E+03 0.569E+02 0.270E+02   -.161E+02 -.134E+02 0.286E+02
   0.129E+03 -.253E+03 -.626E+02   -.136E+03 0.262E+03 0.352E+02   0.773E+01 -.881E+01 0.275E+02
   0.326E+03 0.385E+02 0.231E+02   -.343E+03 -.504E+02 0.492E+01   0.170E+02 0.120E+02 -.281E+02
   -.117E+03 0.238E+03 0.449E+00   0.123E+03 -.250E+03 0.271E+02   -.556E+01 0.115E+02 -.277E+02
   0.119E+03 -.149E+03 0.180E+03   -.120E+03 0.154E+03 -.176E+03   0.177E+01 -.534E+01 -.366E+01
   0.306E+03 0.400E+02 0.363E+02   -.336E+03 -.498E+02 -.415E+02   0.304E+02 0.978E+01 0.518E+01
   -.310E+03 0.382E+03 -.626E+02   0.326E+03 -.400E+03 0.699E+02   -.158E+02 0.188E+02 -.730E+01
   -.174E+03 0.472E+03 -.667E+02   0.180E+03 -.495E+03 0.727E+02   -.641E+01 0.236E+02 -.598E+01
   -.187E+03 -.193E+03 0.648E+02   0.199E+03 0.194E+03 -.395E+02   -.120E+02 -.137E+01 -.253E+02
   -.268E+03 -.277E+03 0.164E+03   0.288E+03 0.290E+03 -.144E+03   -.207E+02 -.128E+02 -.200E+02
   0.456E+02 -.176E+02 -.115E+03   -.549E+02 0.679E+01 0.118E+03   0.938E+01 0.108E+02 -.323E+01
 -----------------------------------------------------------------------------------------------
   0.501E+01 0.928E+01 0.746E+01   0.121E-12 0.391E-12 0.568E-12   -.413E+01 -.887E+01 -.799E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.98650      1.50082      4.34122        -0.023667     -0.022072     -0.016984
     -1.38417      5.18205      7.61438        -0.005485      0.015876      0.005932
     12.13803      2.88700      1.45117        -0.008456      0.002485     -0.005966
      3.11281      7.80727      7.75540         0.004927     -0.010160     -0.016033
      3.95671      3.93791      6.14351        -0.002567     -0.000555      0.003414
     -1.29370     10.41973     10.76766         0.003672     -0.001472      0.007339
      8.45927      6.69189      3.08551        -0.019743     -0.007503     -0.008253
      8.36168      1.47611      3.09463        -0.004221      0.012175      0.004373
      8.59136      9.01216     12.66539        -0.010357      0.006463      0.002763
     -3.80288     11.45409     12.54896        -0.003353      0.001945     -0.001447
      5.53104      8.81135     12.50194        -0.003310     -0.002062      0.005959
      8.50768      9.23659      1.65817         0.005822      0.020609      0.022361
      1.62848      2.83637      1.54186         0.008824     -0.011013      0.002898
     -1.40018      2.60524     12.46197         0.003029     -0.015034     -0.016450
      9.84931      4.15721      3.21704         0.009154      0.024823     -0.015504
      5.40923      1.36785      2.95674        -0.013797      0.040359     -0.039393
      1.64056      5.07617     10.86726        -0.007429     -0.003924     -0.001138
      8.56400      1.25600      6.13248         0.013800     -0.003471     -0.023858
     -1.38058     10.54999      7.70727        -0.012632      0.002766     -0.010695
      5.47556      6.77304      3.08687        -0.004213      0.006292      0.003729
      1.73400     10.56416     10.87286         0.000605     -0.016970      0.012362
     -2.72562      7.81744     10.68210        -0.012062      0.011406      0.005658
      8.48119      6.49171      6.27536        -0.015532     -0.005000      0.009066
     -1.44049      5.05986     10.78021         0.006741     -0.002272     -0.012278
      5.49238      1.40135      6.19745         0.012794     -0.010718      0.002161
      5.45985      6.56743      6.34512         0.007718     -0.004295     -0.010101
     -2.91048      7.76255      7.53330        -0.002167     -0.017862      0.014379
      3.88270      4.12813      2.98281         0.007428      0.007847     -0.011355
      3.14982      7.79389     10.93160        -0.006360      0.006178      0.009827
     10.08213      4.01518      6.35647        -0.001825      0.002228      0.009313
      2.96744      0.09192      1.79543        -0.006219     -0.002583      0.000272
      1.62942      5.15155      7.62194        -0.010092      0.001187      0.014021
      1.75297     10.43723      7.66104        -0.026358     -0.003155     -0.001374
      1.84692      2.57983     12.50068         0.003595     -0.006509     -0.010078
      5.27730      9.28568      1.51484         0.014549      0.014411      0.006577
      4.21624     11.67508     12.24369        -0.020735     -0.001825      0.004106
     10.75543      0.27181      1.35421        -0.008043      0.007045      0.018118
     11.99574      1.13496      1.39501         0.009147      0.004644      0.003205
     -1.31281      8.79114     10.58541         0.001568     -0.002010     -0.011647
     -0.01984      5.29298     11.27840         0.004171     -0.004088     -0.004094
     -1.87383      6.61766      7.06586        -0.009282     -0.010522     -0.015796
      2.12462      6.57874      7.25526         0.000639      0.004898      0.002632
      6.91421      1.62848      6.69810         0.008293      0.000061     -0.001402
      5.04043     10.44221     12.00604         0.007135      0.009383     -0.009692
      6.71603      9.67972      1.63235        -0.003734     -0.005793      0.007660
     -5.18648     10.44117     12.57336        -0.004403     -0.002658     -0.004794
      8.51634      3.04840      3.22094         0.013820      0.033926     -0.003800
      4.84894      5.18083      6.74714         0.001356     -0.000553      0.015985
      4.73284      2.96679      2.51587         0.013752      0.001023     -0.019423
      2.35234      8.98601     11.38081        -0.003689     -0.005157      0.015225
      0.31238     10.21312      7.27167        -0.007314     -0.001803     -0.005727
      9.15801      5.03189      7.03223         0.004979      0.001596      0.018235
      0.32292      2.52629     12.38538        -0.000434     -0.010258     -0.001755
      2.14625      1.33145      2.31724        -0.010351      0.000390      0.007714
      6.98858      6.55015      2.38859         0.000629      0.006404      0.006036
     11.21138      3.29480      2.64129         0.004455     -0.000951      0.011521
     -2.40498     10.89024     11.79568         0.002097     -0.004902      0.000121
     -1.93004      3.67885     11.16600         0.008989      0.006354     -0.009696
     -2.22437      3.92643      7.05785         0.008181      0.010035     -0.000505
      4.57325      7.60471      7.10765        -0.000946     -0.009835      0.002932
      4.86775      0.13573      6.72673        -0.002297     -0.014396     -0.012249
      4.56395      7.78938     11.43586        -0.003338     -0.008508      0.007478
      4.77919      8.31365      2.56801         0.003582      0.011447      0.003360
      4.29505      0.10508      2.55619         0.004056     -0.028251     -0.018318
     -4.15518      7.60012      6.68053         0.010412      0.010026      0.001172
      2.36142      3.72537     11.60806        -0.000725      0.005236     -0.011156
      2.43860      4.03222      2.54907         0.008781      0.021736      0.007088
      2.92581     11.71075     11.46503         0.009108      0.001440      0.002450
      8.88935      8.23285      2.98470        -0.002311     -0.006872      0.011316
      2.40108     11.61449      6.97901        -0.007361      0.004370      0.010399
      2.46626      4.14180      6.82286        -0.019184     -0.003272     -0.005463
     -4.09627      8.27942     11.51025        -0.007327     -0.000279      0.009699
      9.55245      0.82346      2.04986         0.030434      0.011401     -0.002284
     -0.04020      2.95053      1.66029        -0.006803      0.012712      0.011634
      0.15954     10.88720     11.30894        -0.002449     -0.008678      0.005844
     -2.35993      6.15011     11.20968         0.008032     -0.009110     -0.002628
      0.19117      5.02086      7.09805        -0.010824     -0.000989     -0.002401
      2.52505      9.15422      7.13058         0.014824     -0.013546     -0.001824
      4.62077      2.61097      6.75539        -0.016392     -0.008211      0.019242
      7.12825      8.41430     12.30910        -0.006525     -0.003015      0.007013
      4.38752     10.60885      1.86255         0.010837      0.006286      0.007208
      2.46072      1.30573     11.99417        -0.007473      0.001937     -0.022015
      9.53184      5.66256      2.48778        -0.002075      0.012185      0.003620
      6.82957      6.68668      6.94244         0.013980     -0.004380     -0.007619
      6.98641      1.05589      2.40632         0.005917     -0.016381     -0.023660
     -2.23336      9.07848      7.23431         0.006684      0.022750     -0.003533
      2.46175      6.51018     11.30953        -0.005844     -0.027383      0.014312
      4.41742      5.47792      2.58660         0.002023     -0.019652     -0.001773
     11.69651      1.19879     12.15163         0.004540      0.010352     -0.008110
     -4.51289     10.59684      2.02710         0.007331     -0.004972      0.017126
      9.60263      2.59770      6.59549        -0.016815     -0.019657      0.010080
     11.69364      3.21683     14.04136         0.016449      0.015014     -0.005157
     -1.54752     11.07032      9.29533         0.016763     -0.009481     -0.007702
     -1.32043      5.07922      9.20504         0.010826      0.012691     -0.001585
      3.22301      7.79130      9.34443        -0.015727      0.004682     -0.016466
      5.42356      1.50884      4.70278         0.003384     -0.006008     -0.018511
      4.83857      8.86624      0.12342         0.011090      0.008768      0.001827
      3.22029      0.29647      0.32436         0.015344      0.002861      0.003482
     10.36300      4.36400      4.93161         0.000277     -0.002167      0.003842
      5.29384      6.80126      4.87578         0.001813     -0.000020      0.019187
     -3.20797      7.49390      8.97869         0.007053     -0.010873      0.007305
      1.74334      4.90768      9.09105        -0.009878      0.007084      0.002197
      3.89393      4.12665      4.57206         0.000638     -0.008211     -0.004448
      3.69542     11.60011     13.77819         0.014331     -0.000160      0.012848
     -4.75261      8.48537      0.06818        -0.003129     -0.003835      0.007674
      8.62256      0.75548      4.50722         0.003970      0.015183     -0.015981
      2.00290     10.48272      9.14256        -0.013862     -0.007438      0.018506
      2.25138      2.89713     13.94320        -0.000122     -0.001994     -0.002844
      8.20238      6.27982      4.64373        -0.005107     -0.006243      0.003161
 -----------------------------------------------------------------------------------
    total drift:                                0.877989      0.414680     -0.530656


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.13524183 eV

  energy  without entropy=    -1003.13524183  energy(sigma->0) =    -1003.13524183
 
 d Force = 0.7773165E-03[ 0.550E-03, 0.100E-02]  d Energy = 0.8073360E-03-0.300E-04
 d Force = 0.3750305E+01[ 0.375E+01, 0.375E+01]  d Ewald  = 0.4054760E+01-0.304E+00


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


    POTLOK:  cpu time      2.3128: real time      2.3190


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


 stress matrix after NEB project (eV)
     -0.08905      0.02142     -0.02989
      0.02070      0.23255     -0.02059
     -0.03031     -0.01836     -0.33017
  FORCES: max atom, RMS     0.058061    0.018705
  FORCE total and by dimension    0.195282    0.040359
  Stress total and by dimension    0.417709    0.330170
 Conjugate gradient step on ions:
 trial-energy change:   -0.000807  1 .order   -0.000803   -0.001031   -0.000575
  (g-gl).g = 0.316E-02      g.g   = 0.408E-02  gl.gl    = 0.403E-02
 g(Force)  = 0.400E-02   g(Stress)= 0.844E-04 ortho     = 0.362E-03
 gamma     =   0.78373
 trial     =   0.23626
 opt step  =   0.50139  (harmonic =   0.53379) maximal distance =0.00238043
 next E    = -1003.135571   (d E  =  -0.00114)


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


    WAVPRE:  cpu time      0.0171: real time      0.0173
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      44226.30 KBytes
  max/ min on nodes  :       1692.55        958.27

    ORTHCH:  cpu time      0.1592: real time      0.1598
    POTLOK:  cpu time      2.2206: real time      2.2267
    EDDIAG:  cpu time      0.4559: real time      0.4570
     LOOP+:  cpu time    179.6628: real time    180.1749


--------------------------------------- Ionic step       15  -------------------------------------------




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


    TRIAL :  cpu time      2.4115: real time      2.4188
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4194: real time      2.4268

 eigenvalue-minimisations  :  2930
 total energy-change (2. order) : 0.1475210E-02  (-0.5709777E-01)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1528379 magnetization       0.0367701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63956.27211921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63132844
  PAW double counting   =     84677.92688282   -92111.93056205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.03440628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13376671 eV

  energy without entropy =    -1003.13376671  energy(sigma->0) =    -1003.13376671


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




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


    TRIAL :  cpu time      2.7392: real time      2.7470
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7402: real time      2.7483

 eigenvalue-minimisations  :  3420
 total energy-change (2. order) :-0.1678793E-02  (-0.1678794E-02)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1528379 magnetization       0.0367701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63956.27211921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63132844
  PAW double counting   =     84677.92688282   -92111.93056205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.03608507
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13544550 eV

  energy without entropy =    -1003.13544550  energy(sigma->0) =    -1003.13544550


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




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


    TRIAL :  cpu time      3.2015: real time      3.2108
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2025: real time      3.2121

 eigenvalue-minimisations  :  4010
 total energy-change (2. order) :-0.1398994E-03  (-0.1399005E-03)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1528379 magnetization       0.0367701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63956.27211921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63132844
  PAW double counting   =     84677.92688282   -92111.93056205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.03622497
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13558540 eV

  energy without entropy =    -1003.13558540  energy(sigma->0) =    -1003.13558540


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    TRIAL :  cpu time      3.0281: real time      3.0374
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0289: real time      3.0385

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.9219613E-05  (-0.9219182E-05)
 number of electron     770.9999699 magnetization       0.9999999
 augmentation part      164.1528379 magnetization       0.0367701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63956.27211921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63132844
  PAW double counting   =     84677.92688282   -92111.93056205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.03623419
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13559462 eV

  energy without entropy =    -1003.13559462  energy(sigma->0) =    -1003.13559462


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    TRIAL :  cpu time      3.0859: real time      3.0949
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      3.2294: real time      3.2391

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.1733220E-05  (-0.1732751E-05)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1518079 magnetization       0.0367283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63956.27211921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63132844
  PAW double counting   =     84677.92688282   -92111.93056205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.03623593
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13559635 eV

  energy without entropy =    -1003.13559635  energy(sigma->0) =    -1003.13559635


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4938: real time      0.4952
    SETDIJ:  cpu time      1.8303: real time      1.8354
    TRIAL :  cpu time      1.7239: real time      1.7290
    CORREC:  cpu time      3.2497: real time      3.2591
    CHARGE:  cpu time      0.1485: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.4472: real time      7.4688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2653612E-03  (-0.2037494E-04)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1511050 magnetization       0.0367116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63955.63384118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.60474348
  PAW double counting   =     84674.54854658   -92108.57321316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.62667628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13533099 eV

  energy without entropy =    -1003.13533099  energy(sigma->0) =    -1003.13533099


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5067: real time      0.5081
    SETDIJ:  cpu time      1.8041: real time      1.8090
    TRIAL :  cpu time      1.6867: real time      1.6915
    CORREC:  cpu time      3.0402: real time      3.0487
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.1782: real time      7.1982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2127474E-04  (-0.9529313E-04)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1527226 magnetization       0.0367267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63955.51077162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.60076474
  PAW double counting   =     84674.29295551   -92108.23619262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.82721785
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13535227 eV

  energy without entropy =    -1003.13535227  energy(sigma->0) =    -1003.13535227


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4366: real time      0.4381
    SETDIJ:  cpu time      1.7650: real time      1.7699
    TRIAL :  cpu time      1.6823: real time      1.6870
    CORREC:  cpu time      3.0305: real time      3.0389
    CHARGE:  cpu time      0.1493: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.0648: real time      7.0850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9178623E-04  (-0.2321462E-04)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1526368 magnetization       0.0367601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63955.87095973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62069012
  PAW double counting   =     84673.94851197   -92107.95671478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.42208121
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13544405 eV

  energy without entropy =    -1003.13544405  energy(sigma->0) =    -1003.13544405


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5032: real time      0.5046
    SETDIJ:  cpu time      1.8080: real time      1.8129
    TRIAL :  cpu time      1.7448: real time      1.7498
    CORREC:  cpu time      3.0616: real time      3.0701
    CHARGE:  cpu time      0.1557: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      7.2743: real time      7.2948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2124593E-04  (-0.1213927E-04)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1526607 magnetization       0.0368016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63955.86781168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62178532
  PAW double counting   =     84673.83731906   -92107.82291759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.44894998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13546530 eV

  energy without entropy =    -1003.13546530  energy(sigma->0) =    -1003.13546530


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4541: real time      0.4552
    SETDIJ:  cpu time      1.7777: real time      1.7826
    TRIAL :  cpu time      1.7026: real time      1.7075
    CORREC:  cpu time      3.1742: real time      3.1831
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.2510: real time      7.2715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9567433E-05  (-0.1652520E-04)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1526710 magnetization       0.0368486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63955.88628911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62272017
  PAW double counting   =     84673.86226343   -92107.85163126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.42764766
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13547487 eV

  energy without entropy =    -1003.13547487  energy(sigma->0) =    -1003.13547487


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4809: real time      0.4823
    SETDIJ:  cpu time      1.8083: real time      1.8131
    TRIAL :  cpu time      1.7877: real time      1.7930
    CORREC:  cpu time      3.0517: real time      3.0602
    CHARGE:  cpu time      0.1414: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time      7.2712: real time      7.2915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1544977E-04  (-0.9654810E-05)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1521768 magnetization       0.0368531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63955.92143252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62328772
  PAW double counting   =     84674.02536676   -92108.03879097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.36903088
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13549032 eV

  energy without entropy =    -1003.13549032  energy(sigma->0) =    -1003.13549032


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4862: real time      0.4877
    SETDIJ:  cpu time      1.7860: real time      1.7908
    TRIAL :  cpu time      1.6828: real time      1.6876
    CORREC:  cpu time      3.0624: real time      3.0710
    CHARGE:  cpu time      0.1454: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.1638: real time      7.1843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8075396E-05  (-0.9423464E-05)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1521116 magnetization       0.0368485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63955.84672132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61967280
  PAW double counting   =     84674.04068473   -92108.02360241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.47064176
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13549839 eV

  energy without entropy =    -1003.13549839  energy(sigma->0) =    -1003.13549839


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




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4396: real time      0.4408
    SETDIJ:  cpu time      1.7791: real time      1.7840
    TRIAL :  cpu time      1.7106: real time      1.7155
    CORREC:  cpu time      3.1507: real time      3.1594
    CHARGE:  cpu time      0.1362: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.2174: real time      7.2380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9196607E-05  (-0.7260374E-05)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1518628 magnetization       0.0368685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63955.86095606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61890502
  PAW double counting   =     84674.22958731   -92108.23392652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.43422691
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13550759 eV

  energy without entropy =    -1003.13550759  energy(sigma->0) =    -1003.13550759


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




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4349: real time      0.4360
    SETDIJ:  cpu time      1.7861: real time      1.7909
    TRIAL :  cpu time      1.7369: real time      1.7420
    CORREC:  cpu time      3.1129: real time      3.1217
    CHARGE:  cpu time      0.1693: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time      7.2411: real time      7.2616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7511349E-05  (-0.6339813E-05)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1515089 magnetization       0.0369124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63955.83311407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61683305
  PAW double counting   =     84674.32885341   -92108.33058446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.46261260
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13551510 eV

  energy without entropy =    -1003.13551510  energy(sigma->0) =    -1003.13551510


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




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


    POTLOK:  cpu time      0.5016: real time      0.5030
    SETDIJ:  cpu time      1.8936: real time      1.8985
    TRIAL :  cpu time      1.7198: real time      1.7249
    CORREC:  cpu time      3.0553: real time      3.0637
    CHARGE:  cpu time      0.1401: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.3115: real time      7.3319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8221905E-05  (-0.6626203E-05)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1515129 magnetization       0.0369924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63955.78858373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61408330
  PAW double counting   =     84674.41091325   -92108.40140735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.51563836
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13552332 eV

  energy without entropy =    -1003.13552332  energy(sigma->0) =    -1003.13552332


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




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4422: real time      0.4436
    SETDIJ:  cpu time      1.7696: real time      1.7743
    TRIAL :  cpu time      1.6794: real time      1.6841
    CORREC:  cpu time      3.0921: real time      3.1006
    CHARGE:  cpu time      0.1489: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.1330: real time      7.1534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3239140E-05  (-0.1005658E-04)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1512792 magnetization       0.0369736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63955.82446899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61429818
  PAW double counting   =     84674.57081228   -92108.58855222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.45272539
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13552656 eV

  energy without entropy =    -1003.13552656  energy(sigma->0) =    -1003.13552656


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




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4388: real time      0.4400
    SETDIJ:  cpu time      1.7907: real time      1.7956
    TRIAL :  cpu time      1.7407: real time      1.7458
    CORREC:  cpu time      3.1082: real time      3.1169
    CHARGE:  cpu time      0.1366: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.2158: real time      7.2367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1019769E-04  (-0.2715987E-05)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1513461 magnetization       0.0369545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63955.78082848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61276445
  PAW double counting   =     84674.49389605   -92108.48612234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.52035600
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13553676 eV

  energy without entropy =    -1003.13553676  energy(sigma->0) =    -1003.13553676


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




--------------------------------------- Iteration     15(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4372: real time      0.4383
    SETDIJ:  cpu time      1.7784: real time      1.7832
    TRIAL :  cpu time      1.7251: real time      1.7302
    CORREC:  cpu time      3.0976: real time      3.1064
    CHARGE:  cpu time      0.1576: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      7.1972: real time      7.2175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2645451E-05  (-0.4626655E-05)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1516751 magnetization       0.0369216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63955.79344695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61358949
  PAW double counting   =     84674.45670688   -92108.44936649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.50813190
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13553940 eV

  energy without entropy =    -1003.13553940  energy(sigma->0) =    -1003.13553940


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




--------------------------------------- Iteration     15(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4784: real time      0.4796
    SETDIJ:  cpu time      1.8908: real time      1.8959
    TRIAL :  cpu time      1.7128: real time      1.7179
    CORREC:  cpu time      3.1342: real time      3.1429
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.3535: real time      7.3743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4429065E-05  (-0.3468402E-05)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1516851 magnetization       0.0369193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63955.85247420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61702570
  PAW double counting   =     84674.36029178   -92108.36427918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.44121749
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13554383 eV

  energy without entropy =    -1003.13554383  energy(sigma->0) =    -1003.13554383


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




--------------------------------------- Iteration     15(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4373: real time      0.4387
    SETDIJ:  cpu time      1.8012: real time      1.8060
    TRIAL :  cpu time      1.6770: real time      1.6818
    CORREC:  cpu time      3.0686: real time      3.0772
    CHARGE:  cpu time      0.1362: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.1212: real time      7.1440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3204987E-05  (-0.2120189E-05)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1518381 magnetization       0.0369357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63955.84221909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61801284
  PAW double counting   =     84674.16180548   -92108.14116472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.47709112
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13554704 eV

  energy without entropy =    -1003.13554704  energy(sigma->0) =    -1003.13554704


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




--------------------------------------- Iteration     15(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4356: real time      0.4368
    SETDIJ:  cpu time      1.7925: real time      1.7972
    TRIAL :  cpu time      1.8011: real time      1.8065
    CORREC:  cpu time      3.1236: real time      3.1322
    CHARGE:  cpu time      0.1518: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.3055: real time      7.3262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1944092E-05  (-0.2862063E-05)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1519509 magnetization       0.0370018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63955.86842223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61900412
  PAW double counting   =     84674.19705743   -92108.19065390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.43764399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13554898 eV

  energy without entropy =    -1003.13554898  energy(sigma->0) =    -1003.13554898


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




--------------------------------------- Iteration     15(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4463: real time      0.4473
    SETDIJ:  cpu time      1.7947: real time      1.7996
    TRIAL :  cpu time      1.6988: real time      1.7038
    CORREC:  cpu time      3.1306: real time      3.1393
    CHARGE:  cpu time      0.1617: real time      0.1621
    --------------------------------------------
      LOOP:  cpu time      7.2328: real time      7.2534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280016E-05  (-0.1800107E-05)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1518487 magnetization       0.0369867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63955.87513159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61911622
  PAW double counting   =     84674.23882109   -92108.24135450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.42211105
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13555026 eV

  energy without entropy =    -1003.13555026  energy(sigma->0) =    -1003.13555026


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4592: real time      0.4605
    SETDIJ:  cpu time      1.8428: real time      1.8477
    TRIAL :  cpu time      1.7906: real time      1.7959
    CORREC:  cpu time      3.0687: real time      3.0773
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.2988: real time      7.3197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1584121E-05  (-0.1434375E-06)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1518362 magnetization       0.0369816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63955.85953001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61847909
  PAW double counting   =     84674.22394886   -92108.21783340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.44572595
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13555185 eV

  energy without entropy =    -1003.13555185  energy(sigma->0) =    -1003.13555185


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4378: real time      0.4392
    SETDIJ:  cpu time      1.7799: real time      1.7846
    TRIAL :  cpu time      1.6815: real time      1.6863
    CORREC:  cpu time      3.0591: real time      3.0677
    EDDIAG:  cpu time      0.4540: real time      0.4554
    CHARGE:  cpu time      0.1365: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.5495: real time      7.5712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8224742E-07  (-0.4165599E-07)
 number of electron     770.9999694 magnetization       0.9999999
 augmentation part      164.1518342 magnetization       0.0369800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1006.69751511
  Ewald energy   TEWEN  =     -5720.42924714
  -Hartree energ DENC   =    -63955.85909745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61844335
  PAW double counting   =     84674.22527325   -92108.21854051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.44673998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13555176 eV

  energy without entropy =    -1003.13555176  energy(sigma->0) =    -1003.13555176


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.3539


 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 -86.1839       2 -54.8579       3 -51.9086       4 -55.1887       5 -55.0923
       6 -50.7753       7 -50.6553       8 -52.1049       9 -50.3230      10-103.8361
      11-105.2157      12-104.0766      13-105.2202      14-105.4401      15-103.9679
      16-105.3542      17-106.3271      18-105.7279      19-105.4267      20-105.5100
      21-105.3518      22-104.2924      23-105.4874      24 -85.3760      25 -85.4458
      26 -86.3159      27 -85.2788      28 -85.4232      29 -85.6968      30 -85.2502
      31 -84.2786      32 -87.2589      33 -85.5442      34 -84.5055      35 -85.3714
      36 -85.5416      37 -86.3329      38-126.1095      39-122.9761      40-125.6377
      41-126.5623      42-127.8128      43-125.4936      44-125.4479      45-125.0623
      46-122.4063      47-123.4291      48-127.1489      49-125.4030      50-125.6321
      51-125.5546      52-125.3414      53-124.9480      54-125.2395      55-123.0773
      56-123.3579      57-122.6298      58-125.4255      59-126.5163      60-127.2280
      61-125.3768      62-125.5133      63-125.3910      64-124.6223      65-125.3328
      66-125.0827      67-125.3023      68-125.4575      69-122.6090      70-125.5309
      71-127.6411      72-122.5463      73-126.2887      74-123.8457      75-123.1395
      76-125.0434      77-127.6182      78-126.8558      79-126.6948      80-122.8522
      81-127.0228      82-124.3670      83-122.6074      84-125.9804      85-123.6863
      86-125.4201      87-125.8715      88-125.3769      89-125.5582      90-124.3856
      91-125.5189      92-123.7664      93-123.1327      94-126.7665      95-127.1331
      96-125.4608      97-125.4130      98-124.3559      99-124.9171     100-126.1225
     101-125.0377     102-126.9301     103-126.8533     104-127.1143     105-122.3755
     106-123.9046     107-125.6202     108-124.8379     109-123.2964
 
 
 
 E-fermi :   1.4115     XC(G=0):  -6.7465     alpha+bet : -6.1848

 Fermi energy:         1.4115417163

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1419      1.00000
      2    -141.0505      1.00000
      3    -140.8128      1.00000
      4    -138.0374      1.00000
      5    -137.8332      1.00000
      6    -136.7094      1.00000
      7    -136.5808      1.00000
      8    -136.2516      1.00000
      9    -113.5512      1.00000
     10    -107.1498      1.00000
     11    -106.5521      1.00000
     12    -106.3348      1.00000
     13    -106.3116      1.00000
     14    -106.2644      1.00000
     15    -106.2496      1.00000
     16    -106.1759      1.00000
     17    -106.1725      1.00000
     18    -106.0418      1.00000
     19    -106.0369      1.00000
     20    -105.1145      1.00000
     21    -104.9020      1.00000
     22    -104.7918      1.00000
     23    -104.6583      1.00000
     24     -95.3869      1.00000
     25     -95.3570      1.00000
     26     -95.3371      1.00000
     27     -95.2930      1.00000
     28     -95.2772      1.00000
     29     -95.2455      1.00000
     30     -95.0611      1.00000
     31     -95.0255      1.00000
     32     -95.0084      1.00000
     33     -92.3305      1.00000
     34     -92.2207      1.00000
     35     -92.2085      1.00000
     36     -92.1277      1.00000
     37     -92.0148      1.00000
     38     -91.9967      1.00000
     39     -90.9325      1.00000
     40     -90.9254      1.00000
     41     -90.9130      1.00000
     42     -90.8265      1.00000
     43     -90.7958      1.00000
     44     -90.7650      1.00000
     45     -90.4773      1.00000
     46     -90.4683      1.00000
     47     -90.4566      1.00000
     48     -69.5090      1.00000
     49     -69.4503      1.00000
     50     -69.4202      1.00000
     51     -66.9191      1.00000
     52     -66.8735      1.00000
     53     -66.8442      1.00000
     54     -66.3048      1.00000
     55     -66.2911      1.00000
     56     -66.2456      1.00000
     57     -66.1086      1.00000
     58     -66.0671      1.00000
     59     -66.0635      1.00000
     60     -66.0516      1.00000
     61     -66.0153      1.00000
     62     -66.0150      1.00000
     63     -66.0137      1.00000
     64     -66.0080      1.00000
     65     -65.9977      1.00000
     66     -65.9865      1.00000
     67     -65.9555      1.00000
     68     -65.9494      1.00000
     69     -65.9387      1.00000
     70     -65.9329      1.00000
     71     -65.9217      1.00000
     72     -65.9071      1.00000
     73     -65.8577      1.00000
     74     -65.8415      1.00000
     75     -65.8053      1.00000
     76     -65.7967      1.00000
     77     -65.7798      1.00000
     78     -65.7709      1.00000
     79     -65.7455      1.00000
     80     -65.7098      1.00000
     81     -64.8927      1.00000
     82     -64.8537      1.00000
     83     -64.7809      1.00000
     84     -64.6810      1.00000
     85     -64.6389      1.00000
     86     -64.5685      1.00000
     87     -64.5668      1.00000
     88     -64.5170      1.00000
     89     -64.4738      1.00000
     90     -64.4290      1.00000
     91     -64.3933      1.00000
     92     -64.3374      1.00000
     93     -26.5866      1.00000
     94     -25.9297      1.00000
     95     -25.7802      1.00000
     96     -25.3070      1.00000
     97     -25.0813      1.00000
     98     -25.0175      1.00000
     99     -25.0017      1.00000
    100     -24.8536      1.00000
    101     -24.7555      1.00000
    102     -24.7077      1.00000
    103     -24.5424      1.00000
    104     -24.5018      1.00000
    105     -24.3838      1.00000
    106     -24.2120      1.00000
    107     -23.8841      1.00000
    108     -23.8426      1.00000
    109     -23.7909      1.00000
    110     -23.6903      1.00000
    111     -23.3991      1.00000
    112     -23.2086      1.00000
    113     -23.1555      1.00000
    114     -23.1090      1.00000
    115     -23.0561      1.00000
    116     -23.0479      1.00000
    117     -23.0160      1.00000
    118     -22.9845      1.00000
    119     -22.8528      1.00000
    120     -22.7857      1.00000
    121     -22.7327      1.00000
    122     -22.6401      1.00000
    123     -22.5121      1.00000
    124     -22.3965      1.00000
    125     -22.2927      1.00000
    126     -22.2509      1.00000
    127     -22.2218      1.00000
    128     -22.1572      1.00000
    129     -22.1161      1.00000
    130     -22.1054      1.00000
    131     -22.0822      1.00000
    132     -22.0606      1.00000
    133     -22.0208      1.00000
    134     -21.9961      1.00000
    135     -21.9777      1.00000
    136     -21.9631      1.00000
    137     -21.9291      1.00000
    138     -21.8013      1.00000
    139     -21.7698      1.00000
    140     -21.7291      1.00000
    141     -21.5670      1.00000
    142     -21.4713      1.00000
    143     -21.3998      1.00000
    144     -21.2335      1.00000
    145     -21.1668      1.00000
    146     -21.0205      1.00000
    147     -20.8682      1.00000
    148     -20.7793      1.00000
    149     -20.4044      1.00000
    150     -20.3540      1.00000
    151     -20.0084      1.00000
    152     -20.0017      1.00000
    153     -19.9517      1.00000
    154     -19.8474      1.00000
    155     -19.5942      1.00000
    156     -19.3089      1.00000
    157     -19.2934      1.00000
    158     -19.1339      1.00000
    159     -19.0163      1.00000
    160     -18.9261      1.00000
    161     -18.8747      1.00000
    162     -18.8389      1.00000
    163     -18.6331      1.00000
    164     -18.4750      1.00000
    165     -15.0825      1.00000
    166     -14.3898      1.00000
    167     -14.0157      1.00000
    168     -13.8393      1.00000
    169     -13.3187      1.00000
    170     -12.8851      1.00000
    171     -12.8302      1.00000
    172     -12.6183      1.00000
    173     -12.4833      1.00000
    174     -12.3041      1.00000
    175     -12.0808      1.00000
    176     -11.9348      1.00000
    177     -11.6176      1.00000
    178     -11.5108      1.00000
    179     -11.3710      1.00000
    180     -11.3198      1.00000
    181     -11.0436      1.00000
    182     -10.9036      1.00000
    183     -10.8276      1.00000
    184     -10.6752      1.00000
    185     -10.6062      1.00000
    186     -10.5040      1.00000
    187     -10.3350      1.00000
    188     -10.2439      1.00000
    189     -10.1865      1.00000
    190     -10.0901      1.00000
    191      -9.9831      1.00000
    192      -9.8603      1.00000
    193      -9.8317      1.00000
    194      -9.6658      1.00000
    195      -9.5711      1.00000
    196      -9.4977      1.00000
    197      -9.3969      1.00000
    198      -9.3563      1.00000
    199      -9.2990      1.00000
    200      -9.1659      1.00000
    201      -9.0649      1.00000
    202      -8.9983      1.00000
    203      -8.9950      1.00000
    204      -8.9476      1.00000
    205      -8.8721      1.00000
    206      -8.8580      1.00000
    207      -8.8281      1.00000
    208      -8.7839      1.00000
    209      -8.7127      1.00000
    210      -8.6693      1.00000
    211      -8.6559      1.00000
    212      -8.5267      1.00000
    213      -8.4861      1.00000
    214      -8.4524      1.00000
    215      -8.3308      1.00000
    216      -8.2745      1.00000
    217      -8.2568      1.00000
    218      -8.1420      1.00000
    219      -8.0422      1.00000
    220      -8.0224      1.00000
    221      -7.9510      1.00000
    222      -7.8191      1.00000
    223      -7.7689      1.00000
    224      -7.7017      1.00000
    225      -7.6913      1.00000
    226      -7.6467      1.00000
    227      -7.5998      1.00000
    228      -7.5396      1.00000
    229      -7.4833      1.00000
    230      -7.4413      1.00000
    231      -7.4073      1.00000
    232      -7.3882      1.00000
    233      -7.3501      1.00000
    234      -7.2815      1.00000
    235      -7.0885      1.00000
    236      -7.0228      1.00000
    237      -6.9680      1.00000
    238      -6.9156      1.00000
    239      -6.8605      1.00000
    240      -6.7723      1.00000
    241      -6.7189      1.00000
    242      -6.6671      1.00000
    243      -6.6055      1.00000
    244      -6.5853      1.00000
    245      -6.5225      1.00000
    246      -6.5121      1.00000
    247      -6.4485      1.00000
    248      -6.4238      1.00000
    249      -6.3826      1.00000
    250      -6.3467      1.00000
    251      -6.3092      1.00000
    252      -6.2858      1.00000
    253      -6.2547      1.00000
    254      -6.2213      1.00000
    255      -6.2080      1.00000
    256      -6.1640      1.00000
    257      -6.1379      1.00000
    258      -6.1165      1.00000
    259      -6.0659      1.00000
    260      -6.0323      1.00000
    261      -6.0135      1.00000
    262      -5.9923      1.00000
    263      -5.9563      1.00000
    264      -5.9280      1.00000
    265      -5.9151      1.00000
    266      -5.8755      1.00000
    267      -5.8635      1.00000
    268      -5.8249      1.00000
    269      -5.8119      1.00000
    270      -5.8050      1.00000
    271      -5.7796      1.00000
    272      -5.7357      1.00000
    273      -5.6944      1.00000
    274      -5.6427      1.00000
    275      -5.6262      1.00000
    276      -5.6046      1.00000
    277      -5.6023      1.00000
    278      -5.5925      1.00000
    279      -5.5693      1.00000
    280      -5.5331      1.00000
    281      -5.5191      1.00000
    282      -5.4848      1.00000
    283      -5.4477      1.00000
    284      -5.4298      1.00000
    285      -5.4131      1.00000
    286      -5.3771      1.00000
    287      -5.3510      1.00000
    288      -5.3348      1.00000
    289      -5.3128      1.00000
    290      -5.2948      1.00000
    291      -5.2466      1.00000
    292      -5.2293      1.00000
    293      -5.2153      1.00000
    294      -5.1729      1.00000
    295      -5.1316      1.00000
    296      -5.1056      1.00000
    297      -5.0628      1.00000
    298      -5.0407      1.00000
    299      -5.0174      1.00000
    300      -4.9875      1.00000
    301      -4.9199      1.00000
    302      -4.8912      1.00000
    303      -4.8432      1.00000
    304      -4.8141      1.00000
    305      -4.7541      1.00000
    306      -4.7413      1.00000
    307      -4.7014      1.00000
    308      -4.6652      1.00000
    309      -4.6205      1.00000
    310      -4.5887      1.00000
    311      -4.5598      1.00000
    312      -4.5255      1.00000
    313      -4.4656      1.00000
    314      -4.4646      1.00000
    315      -4.3827      1.00000
    316      -4.3682      1.00000
    317      -4.3256      1.00000
    318      -4.3121      1.00000
    319      -4.2629      1.00000
    320      -4.2506      1.00000
    321      -4.2333      1.00000
    322      -4.2207      1.00000
    323      -4.1275      1.00000
    324      -4.0680      1.00000
    325      -4.0632      1.00000
    326      -4.0384      1.00000
    327      -4.0187      1.00000
    328      -3.9523      1.00000
    329      -3.9244      1.00000
    330      -3.9084      1.00000
    331      -3.8969      1.00000
    332      -3.8745      1.00000
    333      -3.8441      1.00000
    334      -3.8058      1.00000
    335      -3.7544      1.00000
    336      -3.7447      1.00000
    337      -3.7210      1.00000
    338      -3.7180      1.00000
    339      -3.7030      1.00000
    340      -3.6610      1.00000
    341      -3.6488      1.00000
    342      -3.5883      1.00000
    343      -3.5485      1.00000
    344      -3.5339      1.00000
    345      -3.4558      1.00000
    346      -3.3694      1.00000
    347      -3.3291      1.00000
    348      -3.3034      1.00000
    349      -3.2735      1.00000
    350      -3.2438      1.00000
    351      -3.2171      1.00000
    352      -3.1738      1.00000
    353      -3.1648      1.00000
    354      -3.0858      1.00000
    355      -3.0613      1.00000
    356      -3.0082      1.00000
    357      -2.9440      1.00000
    358      -2.9270      1.00000
    359      -2.8915      1.00000
    360      -2.8464      1.00000
    361      -2.8237      1.00000
    362      -2.7949      1.00000
    363      -2.7631      1.00000
    364      -2.6980      1.00000
    365      -2.6326      1.00000
    366      -2.5355      1.00000
    367      -2.5039      1.00000
    368      -2.4233      1.00000
    369      -2.3621      1.00000
    370      -2.2974      1.00000
    371      -2.1890      1.00000
    372      -1.9152      1.00000
    373      -1.8223      1.00000
    374      -1.8191      1.00000
    375      -1.7142      1.00000
    376      -1.6616      1.00000
    377      -1.5271      1.00000
    378      -1.4870      1.00000
    379      -1.3587      1.00000
    380      -1.1070      1.00000
    381      -0.1150      1.00000
    382      -0.0990      1.00000
    383      -0.0806      1.00000
    384      -0.0661      1.00000
    385      -0.0275      1.00000
    386       0.9044      1.00000
    387       3.1468      0.00000
    388       4.0699      0.00000
    389       4.1453      0.00000
    390       4.4149      0.00000
    391       4.4505      0.00000
    392       4.5041      0.00000
    393       4.7587      0.00000
    394       4.8204      0.00000
    395       4.9316      0.00000
    396       5.0905      0.00000
    397       5.1296      0.00000
    398       5.2426      0.00000
    399       5.2524      0.00000
    400       5.4017      0.00000
    401       5.4555      0.00000
    402       5.4737      0.00000
    403       5.5700      0.00000
    404       5.6295      0.00000
    405       5.6896      0.00000
    406       5.7192      0.00000
    407       5.7614      0.00000
    408       5.7796      0.00000
    409       5.9224      0.00000
    410       5.9679      0.00000
    411       6.0121      0.00000
    412       6.0277      0.00000
    413       6.0405      0.00000
    414       6.0972      0.00000
    415       6.1453      0.00000
    416       6.1941      0.00000
    417       6.2348      0.00000
    418       6.3018      0.00000
    419       6.3603      0.00000
    420       6.3984      0.00000
    421       6.4279      0.00000
    422       6.5131      0.00000
    423       6.5350      0.00000
    424       6.5376      0.00000
    425       6.6438      0.00000
    426       6.7154      0.00000
    427       6.7524      0.00000
    428       6.7697      0.00000
    429       6.8067      0.00000
    430       6.8689      0.00000
    431       6.9158      0.00000
    432       6.9316      0.00000
    433       6.9531      0.00000
    434       7.0287      0.00000
    435       7.0417      0.00000
    436       7.0648      0.00000
    437       7.1011      0.00000
    438       7.1444      0.00000
    439       7.1834      0.00000
    440       7.2115      0.00000
    441       7.2396      0.00000
    442       7.2848      0.00000
    443       7.3162      0.00000
    444       7.3588      0.00000
    445       7.3998      0.00000
    446       7.4439      0.00000
    447       7.4464      0.00000
    448       7.4683      0.00000
    449       7.4947      0.00000
    450       7.5367      0.00000
    451       7.5766      0.00000
    452       7.5856      0.00000
    453       7.6298      0.00000
    454       7.6422      0.00000
    455       7.6681      0.00000
    456       7.7032      0.00000
    457       7.7415      0.00000
    458       7.7586      0.00000
    459       7.7760      0.00000
    460       7.7931      0.00000
    461       7.8170      0.00000
    462       7.8470      0.00000
    463       7.8843      0.00000
    464       7.9236      0.00000
    465       7.9564      0.00000
    466       7.9825      0.00000
    467       7.9992      0.00000
    468       8.0283      0.00000
    469       8.0817      0.00000
    470       8.1096      0.00000
    471       8.1186      0.00000
    472       8.1323      0.00000
    473       8.1708      0.00000
    474       8.2037      0.00000
    475       8.2160      0.00000
    476       8.2446      0.00000
    477       8.2761      0.00000
    478       8.3304      0.00000
    479       8.3553      0.00000
    480       8.3679      0.00000
    481       8.3924      0.00000
    482       8.4313      0.00000
    483       8.4822      0.00000
    484       8.5182      0.00000
    485       8.5419      0.00000
    486       8.5727      0.00000
    487       8.5916      0.00000
    488       8.6057      0.00000
    489       8.6276      0.00000
    490       8.6703      0.00000
    491       8.7105      0.00000
    492       8.7461      0.00000
    493       8.7844      0.00000
    494       8.8348      0.00000
    495       8.8707      0.00000
    496       8.9009      0.00000
    497       8.9292      0.00000
    498       8.9821      0.00000
    499       8.9916      0.00000
    500       9.0520      0.00000
    501       9.0765      0.00000
    502       9.1064      0.00000
    503       9.1198      0.00000
    504       9.1766      0.00000
    505       9.2501      0.00000
    506       9.2623      0.00000
    507       9.2903      0.00000
    508       9.3177      0.00000
    509       9.3490      0.00000
    510       9.4267      0.00000
    511       9.4486      0.00000
    512       9.4738      0.00000
    513       9.5017      0.00000
    514       9.5207      0.00000
    515       9.5795      0.00000
    516       9.5987      0.00000
    517       9.6580      0.00000
    518       9.6762      0.00000
    519       9.7154      0.00000
    520       9.7356      0.00000
 Fermi energy:         1.4115417163

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1419      1.00000
      2    -141.0500      1.00000
      3    -140.8123      1.00000
      4    -138.0375      1.00000
      5    -137.8334      1.00000
      6    -136.7094      1.00000
      7    -136.5808      1.00000
      8    -136.2517      1.00000
      9    -113.4508      1.00000
     10    -107.1498      1.00000
     11    -106.5521      1.00000
     12    -106.3348      1.00000
     13    -106.3116      1.00000
     14    -106.2644      1.00000
     15    -106.2496      1.00000
     16    -106.1759      1.00000
     17    -106.1725      1.00000
     18    -106.0417      1.00000
     19    -106.0369      1.00000
     20    -105.1145      1.00000
     21    -104.9020      1.00000
     22    -104.7918      1.00000
     23    -104.6583      1.00000
     24     -95.3868      1.00000
     25     -95.3570      1.00000
     26     -95.3371      1.00000
     27     -95.2916      1.00000
     28     -95.2767      1.00000
     29     -95.2450      1.00000
     30     -95.0611      1.00000
     31     -95.0257      1.00000
     32     -95.0084      1.00000
     33     -92.3304      1.00000
     34     -92.2207      1.00000
     35     -92.2084      1.00000
     36     -92.1277      1.00000
     37     -92.0148      1.00000
     38     -91.9966      1.00000
     39     -90.9325      1.00000
     40     -90.9254      1.00000
     41     -90.9130      1.00000
     42     -90.8265      1.00000
     43     -90.7958      1.00000
     44     -90.7649      1.00000
     45     -90.4773      1.00000
     46     -90.4683      1.00000
     47     -90.4565      1.00000
     48     -69.3862      1.00000
     49     -69.3303      1.00000
     50     -69.3272      1.00000
     51     -66.9190      1.00000
     52     -66.8735      1.00000
     53     -66.8441      1.00000
     54     -66.3047      1.00000
     55     -66.2910      1.00000
     56     -66.2456      1.00000
     57     -66.1085      1.00000
     58     -66.0671      1.00000
     59     -66.0634      1.00000
     60     -66.0516      1.00000
     61     -66.0153      1.00000
     62     -66.0150      1.00000
     63     -66.0137      1.00000
     64     -66.0080      1.00000
     65     -65.9976      1.00000
     66     -65.9864      1.00000
     67     -65.9555      1.00000
     68     -65.9494      1.00000
     69     -65.9387      1.00000
     70     -65.9328      1.00000
     71     -65.9217      1.00000
     72     -65.9071      1.00000
     73     -65.8577      1.00000
     74     -65.8415      1.00000
     75     -65.8053      1.00000
     76     -65.7962      1.00000
     77     -65.7798      1.00000
     78     -65.7709      1.00000
     79     -65.7453      1.00000
     80     -65.7098      1.00000
     81     -64.8927      1.00000
     82     -64.8537      1.00000
     83     -64.7809      1.00000
     84     -64.6810      1.00000
     85     -64.6389      1.00000
     86     -64.5685      1.00000
     87     -64.5668      1.00000
     88     -64.5170      1.00000
     89     -64.4738      1.00000
     90     -64.4289      1.00000
     91     -64.3933      1.00000
     92     -64.3374      1.00000
     93     -26.5821      1.00000
     94     -25.9297      1.00000
     95     -25.7795      1.00000
     96     -25.3058      1.00000
     97     -25.0789      1.00000
     98     -25.0124      1.00000
     99     -25.0002      1.00000
    100     -24.8536      1.00000
    101     -24.7472      1.00000
    102     -24.7075      1.00000
    103     -24.5423      1.00000
    104     -24.4975      1.00000
    105     -24.3808      1.00000
    106     -24.2120      1.00000
    107     -23.8825      1.00000
    108     -23.8406      1.00000
    109     -23.7890      1.00000
    110     -23.6690      1.00000
    111     -23.3976      1.00000
    112     -23.2074      1.00000
    113     -23.1554      1.00000
    114     -23.1088      1.00000
    115     -23.0561      1.00000
    116     -23.0472      1.00000
    117     -23.0159      1.00000
    118     -22.9755      1.00000
    119     -22.8404      1.00000
    120     -22.7855      1.00000
    121     -22.7325      1.00000
    122     -22.6401      1.00000
    123     -22.5120      1.00000
    124     -22.3964      1.00000
    125     -22.2919      1.00000
    126     -22.2505      1.00000
    127     -22.2204      1.00000
    128     -22.1550      1.00000
    129     -22.1159      1.00000
    130     -22.1049      1.00000
    131     -22.0819      1.00000
    132     -22.0581      1.00000
    133     -22.0191      1.00000
    134     -21.9957      1.00000
    135     -21.9765      1.00000
    136     -21.9594      1.00000
    137     -21.9287      1.00000
    138     -21.8010      1.00000
    139     -21.7698      1.00000
    140     -21.7291      1.00000
    141     -21.5658      1.00000
    142     -21.4384      1.00000
    143     -21.3832      1.00000
    144     -21.2306      1.00000
    145     -21.1644      1.00000
    146     -21.0144      1.00000
    147     -20.8678      1.00000
    148     -20.7783      1.00000
    149     -20.4044      1.00000
    150     -20.3539      1.00000
    151     -20.0073      1.00000
    152     -20.0014      1.00000
    153     -19.9517      1.00000
    154     -19.8472      1.00000
    155     -19.5940      1.00000
    156     -19.3089      1.00000
    157     -19.2934      1.00000
    158     -19.1339      1.00000
    159     -19.0163      1.00000
    160     -18.9259      1.00000
    161     -18.8747      1.00000
    162     -18.8389      1.00000
    163     -18.6331      1.00000
    164     -18.4750      1.00000
    165     -15.0776      1.00000
    166     -14.3897      1.00000
    167     -14.0145      1.00000
    168     -13.8338      1.00000
    169     -13.3163      1.00000
    170     -12.8829      1.00000
    171     -12.8300      1.00000
    172     -12.6160      1.00000
    173     -12.4773      1.00000
    174     -12.3032      1.00000
    175     -12.0803      1.00000
    176     -11.9318      1.00000
    177     -11.6162      1.00000
    178     -11.5102      1.00000
    179     -11.3687      1.00000
    180     -11.3145      1.00000
    181     -11.0404      1.00000
    182     -10.8954      1.00000
    183     -10.8242      1.00000
    184     -10.6725      1.00000
    185     -10.6033      1.00000
    186     -10.5033      1.00000
    187     -10.3344      1.00000
    188     -10.2434      1.00000
    189     -10.1819      1.00000
    190     -10.0897      1.00000
    191      -9.9821      1.00000
    192      -9.8567      1.00000
    193      -9.8303      1.00000
    194      -9.6645      1.00000
    195      -9.5709      1.00000
    196      -9.4973      1.00000
    197      -9.3960      1.00000
    198      -9.3535      1.00000
    199      -9.2981      1.00000
    200      -9.1645      1.00000
    201      -9.0615      1.00000
    202      -8.9970      1.00000
    203      -8.9942      1.00000
    204      -8.9461      1.00000
    205      -8.8715      1.00000
    206      -8.8564      1.00000
    207      -8.8258      1.00000
    208      -8.7803      1.00000
    209      -8.7108      1.00000
    210      -8.6676      1.00000
    211      -8.6533      1.00000
    212      -8.5261      1.00000
    213      -8.4836      1.00000
    214      -8.4498      1.00000
    215      -8.3301      1.00000
    216      -8.2608      1.00000
    217      -8.2460      1.00000
    218      -8.1392      1.00000
    219      -8.0405      1.00000
    220      -8.0198      1.00000
    221      -7.9485      1.00000
    222      -7.8149      1.00000
    223      -7.7623      1.00000
    224      -7.6998      1.00000
    225      -7.6850      1.00000
    226      -7.6447      1.00000
    227      -7.5970      1.00000
    228      -7.5366      1.00000
    229      -7.4821      1.00000
    230      -7.4405      1.00000
    231      -7.4016      1.00000
    232      -7.3856      1.00000
    233      -7.3434      1.00000
    234      -7.2809      1.00000
    235      -7.0875      1.00000
    236      -7.0206      1.00000
    237      -6.9659      1.00000
    238      -6.9137      1.00000
    239      -6.8585      1.00000
    240      -6.7712      1.00000
    241      -6.7111      1.00000
    242      -6.6650      1.00000
    243      -6.6044      1.00000
    244      -6.5816      1.00000
    245      -6.5203      1.00000
    246      -6.5099      1.00000
    247      -6.4473      1.00000
    248      -6.4211      1.00000
    249      -6.3792      1.00000
    250      -6.3218      1.00000
    251      -6.2882      1.00000
    252      -6.2798      1.00000
    253      -6.2359      1.00000
    254      -6.2175      1.00000
    255      -6.2015      1.00000
    256      -6.1605      1.00000
    257      -6.1321      1.00000
    258      -6.1093      1.00000
    259      -6.0644      1.00000
    260      -6.0264      1.00000
    261      -6.0123      1.00000
    262      -5.9910      1.00000
    263      -5.9530      1.00000
    264      -5.9243      1.00000
    265      -5.9122      1.00000
    266      -5.8716      1.00000
    267      -5.8615      1.00000
    268      -5.8212      1.00000
    269      -5.8114      1.00000
    270      -5.8019      1.00000
    271      -5.7766      1.00000
    272      -5.7347      1.00000
    273      -5.6935      1.00000
    274      -5.6410      1.00000
    275      -5.6252      1.00000
    276      -5.6036      1.00000
    277      -5.6002      1.00000
    278      -5.5893      1.00000
    279      -5.5686      1.00000
    280      -5.5305      1.00000
    281      -5.5161      1.00000
    282      -5.4834      1.00000
    283      -5.4459      1.00000
    284      -5.4292      1.00000
    285      -5.4126      1.00000
    286      -5.3760      1.00000
    287      -5.3499      1.00000
    288      -5.3338      1.00000
    289      -5.3114      1.00000
    290      -5.2922      1.00000
    291      -5.2450      1.00000
    292      -5.2279      1.00000
    293      -5.2142      1.00000
    294      -5.1703      1.00000
    295      -5.1291      1.00000
    296      -5.0993      1.00000
    297      -5.0610      1.00000
    298      -5.0399      1.00000
    299      -5.0155      1.00000
    300      -4.9830      1.00000
    301      -4.9192      1.00000
    302      -4.8893      1.00000
    303      -4.8401      1.00000
    304      -4.8020      1.00000
    305      -4.7516      1.00000
    306      -4.7314      1.00000
    307      -4.6961      1.00000
    308      -4.6637      1.00000
    309      -4.6186      1.00000
    310      -4.5844      1.00000
    311      -4.5593      1.00000
    312      -4.5236      1.00000
    313      -4.4647      1.00000
    314      -4.4597      1.00000
    315      -4.3816      1.00000
    316      -4.3664      1.00000
    317      -4.3238      1.00000
    318      -4.3071      1.00000
    319      -4.2626      1.00000
    320      -4.2493      1.00000
    321      -4.2328      1.00000
    322      -4.2194      1.00000
    323      -4.1272      1.00000
    324      -4.0657      1.00000
    325      -4.0605      1.00000
    326      -4.0329      1.00000
    327      -4.0155      1.00000
    328      -3.9510      1.00000
    329      -3.9227      1.00000
    330      -3.9051      1.00000
    331      -3.8959      1.00000
    332      -3.8736      1.00000
    333      -3.8437      1.00000
    334      -3.8047      1.00000
    335      -3.7538      1.00000
    336      -3.7432      1.00000
    337      -3.7197      1.00000
    338      -3.7154      1.00000
    339      -3.7026      1.00000
    340      -3.6591      1.00000
    341      -3.6480      1.00000
    342      -3.5874      1.00000
    343      -3.5478      1.00000
    344      -3.5326      1.00000
    345      -3.4549      1.00000
    346      -3.3692      1.00000
    347      -3.3289      1.00000
    348      -3.3028      1.00000
    349      -3.2730      1.00000
    350      -3.2343      1.00000
    351      -3.2158      1.00000
    352      -3.1707      1.00000
    353      -3.1622      1.00000
    354      -3.0794      1.00000
    355      -3.0563      1.00000
    356      -3.0033      1.00000
    357      -2.9420      1.00000
    358      -2.9262      1.00000
    359      -2.8912      1.00000
    360      -2.8462      1.00000
    361      -2.8228      1.00000
    362      -2.7941      1.00000
    363      -2.7599      1.00000
    364      -2.6952      1.00000
    365      -2.6310      1.00000
    366      -2.5352      1.00000
    367      -2.5035      1.00000
    368      -2.4229      1.00000
    369      -2.3619      1.00000
    370      -2.2966      1.00000
    371      -2.1888      1.00000
    372      -1.9151      1.00000
    373      -1.8223      1.00000
    374      -1.8191      1.00000
    375      -1.7134      1.00000
    376      -1.6615      1.00000
    377      -1.5270      1.00000
    378      -1.4869      1.00000
    379      -1.3587      1.00000
    380      -1.1067      1.00000
    381       0.0675      1.00000
    382       0.0752      1.00000
    383       0.0904      1.00000
    384       0.1044      1.00000
    385       0.3568      1.00000
    386       2.3773      0.00000
    387       3.2352      0.00000
    388       4.1340      0.00000
    389       4.2212      0.00000
    390       4.4389      0.00000
    391       4.5263      0.00000
    392       4.6483      0.00000
    393       4.8221      0.00000
    394       4.8528      0.00000
    395       5.0184      0.00000
    396       5.1690      0.00000
    397       5.2231      0.00000
    398       5.2738      0.00000
    399       5.3260      0.00000
    400       5.4351      0.00000
    401       5.4878      0.00000
    402       5.4994      0.00000
    403       5.6153      0.00000
    404       5.6515      0.00000
    405       5.7147      0.00000
    406       5.7833      0.00000
    407       5.7948      0.00000
    408       5.8157      0.00000
    409       5.9788      0.00000
    410       5.9906      0.00000
    411       6.0184      0.00000
    412       6.0458      0.00000
    413       6.0829      0.00000
    414       6.1444      0.00000
    415       6.1608      0.00000
    416       6.2157      0.00000
    417       6.2784      0.00000
    418       6.3120      0.00000
    419       6.3860      0.00000
    420       6.4238      0.00000
    421       6.4410      0.00000
    422       6.5336      0.00000
    423       6.5452      0.00000
    424       6.5917      0.00000
    425       6.6530      0.00000
    426       6.7214      0.00000
    427       6.7710      0.00000
    428       6.7934      0.00000
    429       6.8165      0.00000
    430       6.8938      0.00000
    431       6.9272      0.00000
    432       6.9418      0.00000
    433       6.9970      0.00000
    434       7.0442      0.00000
    435       7.0518      0.00000
    436       7.0775      0.00000
    437       7.1199      0.00000
    438       7.1728      0.00000
    439       7.1962      0.00000
    440       7.2285      0.00000
    441       7.2572      0.00000
    442       7.2937      0.00000
    443       7.3273      0.00000
    444       7.3637      0.00000
    445       7.4146      0.00000
    446       7.4526      0.00000
    447       7.4609      0.00000
    448       7.4825      0.00000
    449       7.5094      0.00000
    450       7.5405      0.00000
    451       7.5863      0.00000
    452       7.5923      0.00000
    453       7.6360      0.00000
    454       7.6518      0.00000
    455       7.6896      0.00000
    456       7.7153      0.00000
    457       7.7495      0.00000
    458       7.7718      0.00000
    459       7.7946      0.00000
    460       7.8043      0.00000
    461       7.8316      0.00000
    462       7.8530      0.00000
    463       7.8981      0.00000
    464       7.9372      0.00000
    465       7.9708      0.00000
    466       8.0004      0.00000
    467       8.0104      0.00000
    468       8.0364      0.00000
    469       8.0915      0.00000
    470       8.1154      0.00000
    471       8.1292      0.00000
    472       8.1420      0.00000
    473       8.1791      0.00000
    474       8.2123      0.00000
    475       8.2200      0.00000
    476       8.2639      0.00000
    477       8.2825      0.00000
    478       8.3387      0.00000
    479       8.3645      0.00000
    480       8.3773      0.00000
    481       8.4151      0.00000
    482       8.4383      0.00000
    483       8.4948      0.00000
    484       8.5285      0.00000
    485       8.5575      0.00000
    486       8.5775      0.00000
    487       8.6014      0.00000
    488       8.6124      0.00000
    489       8.6351      0.00000
    490       8.6849      0.00000
    491       8.7153      0.00000
    492       8.7561      0.00000
    493       8.7993      0.00000
    494       8.8548      0.00000
    495       8.8849      0.00000
    496       8.9092      0.00000
    497       8.9487      0.00000
    498       8.9882      0.00000
    499       8.9968      0.00000
    500       9.0539      0.00000
    501       9.0879      0.00000
    502       9.1143      0.00000
    503       9.1329      0.00000
    504       9.1992      0.00000
    505       9.2572      0.00000
    506       9.2689      0.00000
    507       9.3044      0.00000
    508       9.3263      0.00000
    509       9.3609      0.00000
    510       9.4435      0.00000
    511       9.4530      0.00000
    512       9.4883      0.00000
    513       9.5098      0.00000
    514       9.5276      0.00000
    515       9.5854      0.00000
    516       9.6112      0.00000
    517       9.6653      0.00000
    518       9.6892      0.00000
    519       9.7266      0.00000
    520       9.7747      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
-79.965  15.973 -16.256  -0.003   0.007  -0.009  -0.002   0.007
 15.973   3.731  -6.565  -0.001  -0.010   0.002  -0.002  -0.011
-16.256  -6.565  15.479   0.001   0.013  -0.003  -0.003   0.004
 -0.003  -0.001   0.001 -72.965   0.003  -0.013 -63.621   0.004
  0.007  -0.010   0.013   0.003 -72.935  -0.004   0.004 -63.592
 -0.009   0.002  -0.003  -0.013  -0.004 -72.977  -0.011  -0.003
 -0.002  -0.002  -0.003 -63.621   0.004  -0.011 -55.527   0.004
  0.007  -0.011   0.004   0.004 -63.592  -0.003   0.004 -55.500
 -0.007   0.001  -0.004  -0.011  -0.003 -63.631  -0.009  -0.002
  0.011   0.006  -0.029   8.756  -0.008  -0.009   5.165  -0.010
  0.046   0.020  -0.063  -0.008   8.750  -0.006  -0.010   5.142
 -0.002   0.002  -0.013  -0.009  -0.006   8.750  -0.008  -0.004
 -0.014   0.004  -0.007  -0.006  -0.002   0.002  -0.005  -0.002
  0.005   0.004  -0.000   0.017   0.002  -0.002   0.014   0.001
  0.028   0.004   0.046  -0.001   0.019   0.003  -0.001   0.011
 -0.004   0.002  -0.013  -0.002  -0.005   0.015  -0.002  -0.003
 -0.007   0.001  -0.002  -0.003  -0.001  -0.005  -0.002  -0.001
  0.013  -0.003   0.002   0.004   0.000  -0.004   0.003   0.001
  0.007  -0.001  -0.021  -0.014  -0.007   0.000  -0.016  -0.007
  0.014   0.011  -0.105  -0.001  -0.045   0.001   0.001  -0.038
  0.001  -0.004   0.013   0.000   0.007  -0.013   0.001   0.005
  0.006  -0.001   0.001   0.002   0.000   0.003   0.004   0.000
 -0.013   0.001  -0.002  -0.001   0.001   0.008   0.000   0.001
 -0.016  -0.009   0.007   0.019   0.012   0.001   0.018   0.013
 -0.038  -0.045   0.022  -0.000   0.067  -0.004   0.000   0.067
 -0.001   0.005  -0.001   0.001  -0.008   0.020   0.001  -0.007
 -0.005   0.001  -0.002  -0.004   0.001   0.000  -0.004   0.001
 -0.001  -0.000   0.002  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.000   0.002   0.000   0.001   0.003   0.000   0.001
 -0.002  -0.000   0.008   0.010   0.004   0.001   0.006   0.003
 -0.011  -0.001   0.033  -0.002   0.003   0.002  -0.002  -0.000
  0.003   0.000  -0.007   0.001   0.004   0.010   0.001   0.003
 -0.000  -0.000   0.001  -0.003  -0.001  -0.001  -0.002  -0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000  -0.000
  0.002   0.001  -0.001   0.002   0.000   0.005   0.001   0.000
  0.003   0.002  -0.000   0.002  -0.003  -0.006   0.002  -0.003
  0.002   0.003   0.003  -0.029  -0.002  -0.006  -0.030  -0.004
  0.010   0.014   0.004   0.007   0.026  -0.011   0.007   0.015
 -0.003  -0.004   0.001  -0.006  -0.017  -0.030  -0.005  -0.014
  0.001   0.001  -0.001   0.006   0.003   0.005   0.006   0.002
 -0.000   0.000  -0.000  -0.006   0.001   0.003  -0.005   0.001
 pseudopotential strength for first ion, spin component:           2
-79.932  15.941 -16.259  -0.003  -0.017  -0.004  -0.003  -0.017
 15.941   3.753  -6.498  -0.002   0.003  -0.001  -0.002   0.004
-16.259  -6.498  15.869  -0.006  -0.047   0.003  -0.004  -0.027
 -0.003  -0.002  -0.006 -72.881   0.002   0.000 -63.559   0.003
 -0.017   0.003  -0.047   0.002 -72.889   0.001   0.003 -63.544
 -0.004  -0.001   0.003   0.000   0.001 -72.880  -0.000  -0.001
 -0.003  -0.002  -0.004 -63.559   0.003  -0.000 -55.478   0.004
 -0.017   0.004  -0.027   0.003 -63.544  -0.001   0.004 -55.450
 -0.004  -0.002   0.001  -0.000  -0.001 -63.558  -0.001  -0.003
  0.005   0.004  -0.000   8.828  -0.016   0.006   5.244  -0.018
 -0.025  -0.002   0.056  -0.016   8.622   0.021  -0.018   5.014
  0.007   0.004  -0.012   0.006   0.021   8.831   0.006   0.023
  0.000  -0.003   0.005  -0.003  -0.001   0.003  -0.003  -0.001
  0.003   0.008  -0.008   0.017  -0.001  -0.001   0.018  -0.001
  0.004   0.063  -0.071  -0.005  -0.010   0.004  -0.005  -0.006
 -0.000  -0.011   0.014  -0.001   0.001   0.016  -0.001   0.001
  0.001  -0.001   0.001  -0.005  -0.001  -0.003  -0.005  -0.001
 -0.004   0.001   0.002  -0.000  -0.001  -0.005  -0.001  -0.000
  0.011  -0.004  -0.023  -0.005  -0.002  -0.001  -0.002  -0.002
  0.095  -0.031  -0.148   0.004   0.010  -0.001   0.003   0.008
 -0.017   0.006   0.024  -0.001  -0.003  -0.006  -0.000  -0.002
 -0.001   0.000   0.000   0.004  -0.000  -0.000   0.004  -0.000
  0.008   0.003  -0.000   0.006   0.003   0.001   0.006   0.003
 -0.025  -0.013   0.007  -0.034  -0.002   0.003  -0.035  -0.002
 -0.184  -0.084   0.041  -0.001  -0.055  -0.002  -0.001  -0.052
  0.032   0.014  -0.006   0.003   0.007  -0.032   0.003   0.007
  0.003   0.001  -0.000   0.001   0.001   0.005   0.001   0.001
 -0.001  -0.000   0.002  -0.000   0.000  -0.001  -0.000   0.000
 -0.002  -0.000   0.005  -0.004  -0.004   0.004  -0.003  -0.003
 -0.001  -0.001   0.000   0.026   0.011  -0.001   0.019   0.007
 -0.005  -0.003  -0.002  -0.000   0.069  -0.001  -0.000   0.049
  0.001   0.001   0.000  -0.001  -0.016   0.026  -0.001  -0.011
 -0.001  -0.000   0.002  -0.004  -0.001  -0.004  -0.002  -0.000
  0.000  -0.000  -0.000   0.002   0.000  -0.001   0.001   0.000
  0.002   0.001   0.001   0.000  -0.000   0.002   0.000  -0.000
  0.003   0.003   0.001   0.003   0.010  -0.005   0.005   0.010
  0.002  -0.001   0.002  -0.021  -0.022   0.005  -0.034  -0.023
  0.010  -0.003   0.009  -0.003  -0.133   0.012  -0.001  -0.144
 -0.003   0.000  -0.002   0.005   0.035  -0.021   0.004   0.036
  0.001   0.001  -0.000   0.004   0.001   0.001   0.006   0.001
 -0.000  -0.000   0.000  -0.002  -0.001   0.001  -0.003  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.001   0.000
  0.005   1.101  -0.001  -0.088  -0.130  -0.045   0.095   0.139   0.049  -0.003  -0.006  -0.001   0.009  -0.058  -0.319   0.046
  0.005  -0.001   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.088   0.000   2.040   0.120   0.007  -0.060  -0.128  -0.008   0.003   0.003   0.000  -0.024   0.022  -0.005  -0.022
 -0.001  -0.130   0.003   0.120   2.895  -0.053  -0.128  -0.973   0.056   0.003   0.026  -0.001  -0.008  -0.043  -0.136   0.004
  0.000  -0.045  -0.000   0.007  -0.053   2.034  -0.008   0.056  -0.053   0.000  -0.001   0.003  -0.035  -0.023   0.031   0.005
 -0.000   0.095  -0.000  -0.060  -0.128  -0.008   0.086   0.137   0.009  -0.002  -0.004  -0.000   0.026  -0.025   0.006   0.024
  0.001   0.139  -0.003  -0.128  -0.973   0.056   0.137   1.060  -0.060  -0.004  -0.027   0.001   0.009   0.047   0.148  -0.004
 -0.000   0.049   0.000  -0.008   0.056  -0.053   0.009  -0.060   0.079  -0.000   0.001  -0.002   0.037   0.025  -0.033  -0.006
  0.000  -0.003   0.000   0.003   0.003   0.000  -0.002  -0.004  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.001
  0.001  -0.006   0.000   0.003   0.026  -0.001  -0.004  -0.027   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.004   0.000
  0.000  -0.001  -0.000   0.000  -0.001   0.003  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.001  -0.001   0.001   0.001
  0.000   0.009   0.000  -0.024  -0.008  -0.035   0.026   0.009   0.037  -0.001  -0.000  -0.001   2.000  -0.002   0.005  -0.002
 -0.000  -0.058   0.000   0.022  -0.043  -0.023  -0.025   0.047   0.025   0.002  -0.001  -0.001  -0.002   1.997  -0.016   0.001
 -0.001  -0.319   0.000  -0.005  -0.136   0.031   0.006   0.148  -0.033  -0.000  -0.004   0.001   0.005  -0.016   1.895   0.017
  0.000   0.046  -0.000  -0.022   0.004   0.005   0.024  -0.004  -0.006  -0.001   0.000   0.001  -0.002   0.001   0.017   1.999
 -0.000   0.003  -0.000   0.010  -0.002  -0.024  -0.011   0.002   0.026  -0.000  -0.000  -0.001  -0.003   0.002   0.003  -0.000
 -0.000   0.002  -0.000  -0.002  -0.002   0.000   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.009   0.001  -0.001  -0.000
 -0.000   0.007   0.000   0.006   0.009   0.001  -0.007  -0.010  -0.000   0.000   0.000   0.000   0.001  -0.011   0.001  -0.001
 -0.001   0.027   0.000   0.007   0.075  -0.005  -0.008  -0.081   0.005   0.000   0.002  -0.000  -0.001   0.001  -0.007  -0.000
  0.000  -0.002  -0.000  -0.000  -0.013   0.008   0.000   0.014  -0.009   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.012
 -0.000   0.000  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   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   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000   0.001   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   0.004   0.000   0.001   0.011  -0.001  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.002   0.000   0.002  -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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.000   0.001
  0.000   0.002   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.007   0.001  -0.000   0.002
  0.000  -0.001  -0.000  -0.010  -0.010  -0.000   0.005   0.009   0.000  -0.000  -0.000  -0.000  -0.001  -0.005   0.000   0.001
  0.002  -0.006  -0.000  -0.003  -0.046   0.002   0.004   0.038  -0.002  -0.000  -0.001   0.000  -0.001  -0.001  -0.006  -0.001
 -0.000   0.002   0.000   0.000   0.009  -0.010  -0.000  -0.008   0.005  -0.000   0.000  -0.000   0.000   0.001   0.002  -0.004
  0.000   0.000   0.000   0.001   0.001   0.001  -0.000  -0.001  -0.001   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   0.000   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   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.002  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
  0.000  -0.001  -0.000   0.000  -0.005  -0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001
  0.000   0.000   0.000   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  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000
  0.000   0.636  -0.001  -0.104  -0.483   0.005   0.114   0.527  -0.006  -0.003  -0.015   0.000  -0.019   0.019   0.255  -0.058
 -0.000  -0.001   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   0.000
  0.000  -0.104   0.000   0.023   0.071   0.003  -0.022  -0.078  -0.003   0.001   0.002   0.000   0.004  -0.071  -0.016   0.003
 -0.001  -0.483   0.001   0.071   0.331   0.000  -0.078  -0.370   0.001   0.002   0.010   0.000   0.007  -0.020  -0.192   0.028
  0.000   0.005  -0.000   0.003   0.000   0.010  -0.003   0.001  -0.008   0.000   0.000   0.001  -0.016  -0.003  -0.004  -0.070
 -0.000   0.114  -0.000  -0.022  -0.078  -0.003   0.021   0.085   0.003  -0.001  -0.002  -0.000  -0.005   0.077   0.018  -0.003
  0.001   0.527  -0.001  -0.078  -0.370   0.001   0.085   0.414  -0.004  -0.002  -0.012   0.000  -0.008   0.022   0.209  -0.030
 -0.000  -0.006   0.000  -0.003   0.001  -0.008   0.003  -0.004   0.005  -0.000   0.000  -0.000   0.018   0.004   0.004   0.076
 -0.000  -0.003   0.000   0.001   0.002   0.000  -0.001  -0.002  -0.000   0.000   0.000   0.000   0.000  -0.003  -0.000   0.000
 -0.001  -0.015   0.000   0.002   0.010   0.000  -0.002  -0.012   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.007   0.001
  0.000   0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.003
 -0.000  -0.019   0.000   0.004   0.007  -0.016  -0.005  -0.008   0.018   0.000   0.000  -0.001  -0.004  -0.001  -0.007  -0.000
  0.000   0.019  -0.000  -0.071  -0.020  -0.003   0.077   0.022   0.004  -0.003  -0.001  -0.000  -0.001  -0.006   0.008  -0.004
  0.001   0.255  -0.002  -0.016  -0.192  -0.004   0.018   0.209   0.004  -0.000  -0.007  -0.000  -0.007   0.008   0.084  -0.020
 -0.000  -0.058   0.000   0.003   0.028  -0.070  -0.003  -0.030   0.076   0.000   0.001  -0.003  -0.000  -0.004  -0.020  -0.003
 -0.000  -0.004   0.000   0.013   0.002   0.001  -0.014  -0.002  -0.002   0.000   0.000   0.000  -0.000   0.001  -0.002   0.000
 -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.001
  0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.010  -0.001   0.000
  0.001  -0.017   0.000   0.002   0.012  -0.000  -0.002  -0.012   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.001   0.003
 -0.000   0.005  -0.000  -0.001  -0.004   0.001   0.001   0.004  -0.001  -0.000  -0.000   0.000   0.001   0.000   0.003   0.009
 -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   0.001   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
 -0.001  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -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   0.000  -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   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.000   0.001
  0.000   0.002  -0.000   0.005  -0.002   0.000   0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.008   0.002  -0.000
  0.001   0.007  -0.000  -0.001  -0.001   0.001   0.001   0.007  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.013  -0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.005  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000   0.000  -0.001   0.008
 -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -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   0.000
  0.000   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   0.000  -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  -0.000  -0.000   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
 -0.000  -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  -0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2479: real time      0.2485
    STRESS:  cpu time      2.8190: real time      2.8268
    FORCOR:  cpu time      0.4403: real time      0.4414
    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  1006.69752  1006.69752  1006.69752
  Ewald     810.73650 -2357.79579 -4173.71478   635.54029   964.31061  -348.64021
  Hartree 23780.59741 20923.12965 19252.13253   474.51077   973.44847  -367.73057
  E(xc)   -4579.10701 -4579.05876 -4578.11196    -0.53524     0.41117    -0.26429
  Local  -39994.94360-33967.45114-30464.69753 -1106.40941 -1943.74332   715.47797
  n-local   445.81295   430.85117   417.70744     9.38890    -5.78754     1.61825
  augment  3755.87556  3755.72946  3753.64846    -1.13085     0.83026    -0.35827
  Kinetic 14774.05494 14787.94826 14785.84511   -11.20653    10.42150    -0.21179
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.27574     0.05038    -0.49323     0.15792    -0.10885    -0.10891
  in kB      -0.19429     0.03550    -0.34754     0.11128    -0.07670    -0.07674
  external pressure =       -0.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2273.81
      direct lattice vectors                 reciprocal lattice vectors
    13.711189581  0.197752355  0.051186289     0.072337772  0.041243936  0.000136877
    -6.683488556 11.722603443 -0.128793664    -0.001223551  0.084616950  0.000842740
     0.052697293 -0.138996644 14.032735496    -0.000275092  0.000626179  0.071269179

  length of vectors
    13.712711102 13.494629990 14.033522814     0.083269648  0.084629992  0.071272460


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.764E+03 0.462E+03 -.108E+04   -.763E+03 -.459E+03 0.109E+04   -.764E+00 -.285E+01 -.776E+01
   -.504E+02 0.233E+03 0.161E+03   0.435E+02 -.232E+03 -.159E+03   0.685E+01 -.111E+01 -.223E+01
   0.217E+02 -.276E+03 -.918E+02   -.232E+02 0.287E+03 0.938E+02   0.151E+01 -.114E+02 -.203E+01
   -.186E+03 -.185E+03 0.126E+03   0.186E+03 0.189E+03 -.125E+03   -.732E+00 -.402E+01 -.719E+00
   0.118E+03 0.856E+02 -.313E+03   -.113E+03 -.867E+02 0.311E+03   -.480E+01 0.108E+01 0.251E+01
   -.609E+02 -.309E+03 -.219E+03   0.587E+02 0.309E+03 0.220E+03   0.219E+01 0.154E+00 -.157E+01
   -.269E+03 -.121E+03 0.211E+03   0.271E+03 0.122E+03 -.213E+03   -.181E+01 -.135E+01 0.141E+01
   -.294E+02 0.351E+03 0.293E+03   0.193E+02 -.343E+03 -.284E+03   0.101E+02 -.782E+01 -.858E+01
   0.189E+02 0.344E+03 0.254E+03   -.177E+02 -.342E+03 -.252E+03   -.124E+01 -.160E+01 -.136E+01
   -.164E+03 -.176E+03 0.228E+03   0.163E+03 0.169E+03 -.231E+03   0.823E+00 0.721E+01 0.273E+01
   0.660E+02 0.298E+03 0.193E+03   -.536E+02 -.300E+03 -.194E+03   -.125E+02 0.153E+01 0.150E+01
   -.199E+03 0.265E+02 -.175E+03   0.207E+03 -.341E+02 0.173E+03   -.789E+01 0.771E+01 0.237E+01
   0.434E+02 -.401E+03 0.117E+03   -.497E+02 0.401E+03 -.118E+03   0.633E+01 0.737E+00 0.406E+00
   0.244E+03 -.872E+02 0.325E+03   -.245E+03 0.889E+02 -.316E+03   0.874E+00 -.178E+01 -.829E+01
   -.214E+03 -.143E+03 0.186E+03   0.213E+03 0.143E+03 -.192E+03   0.949E+00 -.328E+00 0.663E+01
   -.150E+03 0.272E+03 0.323E+03   0.155E+03 -.276E+03 -.325E+03   -.493E+01 0.449E+01 0.111E+01
   -.238E+03 0.881E+02 -.163E+03   0.237E+03 -.898E+02 0.170E+03   0.720E+00 0.169E+01 -.658E+01
   -.274E+03 0.111E+03 -.283E+03   0.273E+03 -.115E+03 0.276E+03   0.512E+00 0.385E+01 0.744E+01
   0.248E+03 -.660E+02 0.204E+03   -.248E+03 0.704E+02 -.193E+03   -.751E+00 -.439E+01 -.117E+02
   0.333E+03 -.143E+03 0.136E+03   -.322E+03 0.141E+03 -.145E+03   -.108E+02 0.244E+01 0.856E+01
   -.363E+02 -.304E+03 -.204E+03   0.257E+02 0.305E+03 0.206E+03   0.106E+02 -.130E+01 -.195E+01
   0.155E+03 0.184E+03 -.159E+03   -.157E+03 -.177E+03 0.163E+03   0.260E+01 -.791E+01 -.478E+01
   0.683E+02 -.275E+03 -.367E+03   -.673E+02 0.272E+03 0.354E+03   -.105E+01 0.272E+01 0.124E+02
   0.118E+03 0.611E+02 -.842E+02   -.119E+03 -.595E+02 0.899E+02   0.191E+01 -.165E+01 -.601E+01
   0.359E+02 0.635E+02 -.146E+03   -.331E+02 -.679E+02 0.143E+03   -.296E+01 0.468E+01 0.280E+01
   -.505E+02 -.130E+03 -.110E+03   0.552E+02 0.131E+03 0.107E+03   -.485E+01 -.680E+00 0.364E+01
   0.840E+02 -.113E+03 0.898E+02   -.878E+02 0.115E+03 -.858E+02   0.393E+01 -.296E+01 -.418E+01
   0.311E+02 -.153E+03 0.143E+03   -.316E+02 0.153E+03 -.149E+03   0.591E+00 -.167E+00 0.611E+01
   -.736E+02 0.689E+02 -.956E+02   0.741E+02 -.680E+02 0.102E+03   -.448E+00 -.919E+00 -.669E+01
   -.657E+02 0.123E+03 -.136E+03   0.617E+02 -.122E+03 0.131E+03   0.422E+01 -.131E+01 0.557E+01
   -.111E+03 0.148E+03 -.103E+00   0.111E+03 -.150E+03 -.213E+01   -.329E+00 0.247E+01 0.232E+01
   0.351E+02 0.940E+02 0.391E+02   -.346E+02 -.946E+02 -.344E+02   -.547E+00 0.655E+00 -.497E+01
   -.103E+03 -.569E+02 0.739E+02   0.100E+03 0.613E+02 -.719E+02   0.304E+01 -.463E+01 -.214E+01
   -.120E+03 -.586E+02 0.117E+03   0.121E+03 0.558E+02 -.117E+03   -.776E+00 0.288E+01 -.208E-01
   0.157E+03 0.173E+02 -.791E+02   -.151E+03 -.227E+02 0.775E+02   -.591E+01 0.561E+01 0.161E+01
   0.610E+02 -.714E+02 0.114E+03   -.591E+02 0.710E+02 -.120E+03   -.201E+01 0.316E+00 0.632E+01
   0.100E+03 0.109E+03 -.365E+02   -.985E+02 -.104E+03 0.383E+02   -.170E+01 -.477E+01 -.184E+01
   -.979E+02 0.233E+03 -.952E+02   0.137E+03 -.232E+03 0.969E+02   -.390E+02 -.168E+01 -.173E+01
   -.233E+03 0.217E+03 -.978E+02   0.252E+03 -.233E+03 0.943E+02   -.185E+02 0.164E+02 0.352E+01
   0.718E+02 -.118E+03 -.276E+03   -.529E+02 0.130E+03 0.298E+03   -.190E+02 -.118E+02 -.223E+02
   -.660E+02 -.245E+03 0.324E+03   0.813E+02 0.251E+03 -.350E+03   -.154E+02 -.574E+01 0.256E+02
   0.199E+03 0.163E+02 0.259E+03   -.206E+03 0.112E+01 -.282E+03   0.743E+01 -.175E+02 0.229E+02
   0.110E+02 -.123E+03 -.346E+03   0.118E+02 0.134E+03 0.368E+03   -.228E+02 -.118E+02 -.228E+02
   -.721E+02 -.104E+03 0.283E+03   0.940E+02 0.845E+02 -.297E+03   -.220E+02 0.192E+02 0.147E+02
   0.101E+03 -.131E+03 -.148E+03   -.718E+02 0.149E+03 0.152E+03   -.296E+02 -.181E+02 -.385E+01
   0.254E+03 -.215E+03 0.195E+03   -.274E+03 0.232E+03 -.196E+03   0.202E+02 -.170E+02 0.107E+01
   0.180E+03 -.186E+03 0.126E+03   -.195E+03 0.208E+03 -.124E+03   0.144E+02 -.214E+02 -.172E+01
   -.207E+03 -.775E+02 -.356E+03   0.211E+03 0.638E+02 0.382E+03   -.358E+01 0.138E+02 -.257E+02
   -.147E+03 -.153E+03 0.362E+03   0.167E+03 0.136E+03 -.382E+03   -.194E+02 0.164E+02 0.206E+02
   0.642E+02 0.102E+03 -.298E+03   -.833E+02 -.836E+02 0.320E+03   0.192E+02 -.180E+02 -.216E+02
   -.596E+02 0.117E+03 0.249E+03   0.346E+02 -.129E+03 -.267E+03   0.251E+02 0.117E+02 0.182E+02
   0.119E+03 0.142E+03 -.415E+03   -.139E+03 -.131E+03 0.444E+03   0.198E+02 -.113E+02 -.293E+02
   -.785E+02 0.352E+02 0.180E+03   0.575E+02 -.389E+02 -.184E+03   0.211E+02 0.366E+01 0.463E+01
   0.772E+02 0.147E+03 0.271E+02   -.923E+02 -.134E+03 -.134E+02   0.152E+02 -.127E+02 -.138E+02
   0.105E+03 0.148E+03 0.440E+03   -.109E+03 -.156E+03 -.465E+03   0.410E+01 0.763E+01 0.247E+02
   -.106E+03 -.852E+02 -.213E+03   0.103E+03 0.837E+02 0.235E+03   0.306E+01 0.152E+01 -.219E+02
   -.835E+02 -.162E+03 -.139E+03   0.803E+02 0.164E+03 0.151E+03   0.323E+01 -.236E+01 -.121E+02
   0.341E+03 0.907E+02 0.171E+03   -.364E+03 -.120E+03 -.176E+03   0.231E+02 0.292E+02 0.452E+01
   -.477E+02 0.465E+03 -.103E+02   0.645E+02 -.493E+03 0.173E+02   -.169E+02 0.281E+02 -.699E+01
   -.341E+03 -.271E+03 0.161E+02   0.351E+03 0.298E+03 -.910E+01   -.101E+02 -.270E+02 -.702E+01
   0.285E+03 0.562E+02 0.333E+02   -.311E+03 -.796E+02 -.310E+02   0.265E+02 0.234E+02 -.230E+01
   -.161E+03 0.316E+03 0.811E+02   0.196E+03 -.330E+03 -.786E+02   -.349E+02 0.142E+02 -.255E+01
   0.389E+03 -.137E+03 -.986E+02   -.414E+03 0.127E+03 0.124E+03   0.247E+02 0.104E+02 -.259E+02
   -.183E+03 0.456E+03 0.116E+02   0.207E+03 -.475E+03 0.554E+01   -.238E+02 0.188E+02 -.173E+02
   0.914E+02 -.380E+03 0.285E+02   -.115E+03 0.394E+03 -.499E+02   0.240E+02 -.139E+02 0.216E+02
   -.392E+03 0.705E+02 0.265E+02   0.419E+03 -.591E+02 -.402E+02   -.273E+02 -.114E+02 0.137E+02
   0.185E+03 -.468E+03 0.157E+02   -.220E+03 0.481E+03 -.164E+02   0.356E+02 -.132E+02 0.700E+00
   0.673E+02 -.358E+03 0.731E+02   -.930E+02 0.375E+03 -.904E+02   0.258E+02 -.176E+02 0.174E+02
   -.347E+03 -.271E+03 -.243E+03   0.362E+03 0.290E+03 0.260E+03   -.154E+02 -.184E+02 -.170E+02
   -.369E+03 0.299E+02 -.754E+02   0.397E+03 -.104E+02 0.667E+02   -.283E+02 -.195E+02 0.878E+01
   0.304E+03 0.199E+03 -.118E+03   -.311E+03 -.228E+03 0.107E+03   0.702E+01 0.295E+02 0.110E+02
   0.968E+02 0.203E+03 0.157E+03   -.976E+02 -.207E+03 -.167E+03   0.824E+00 0.468E+01 0.106E+02
   0.509E+02 0.215E+03 0.150E+03   -.722E+02 -.207E+03 -.146E+03   0.215E+02 -.728E+01 -.493E+01
   -.390E+02 -.289E+03 -.165E+03   0.481E+02 0.297E+03 0.174E+03   -.913E+01 -.827E+01 -.894E+01
   -.843E+02 -.336E+03 -.370E+03   0.863E+02 0.351E+03 0.389E+03   -.202E+01 -.154E+02 -.190E+02
   0.197E+03 0.173E+03 -.306E+03   -.225E+03 -.156E+03 0.328E+03   0.283E+02 -.167E+02 -.221E+02
   -.116E+03 0.144E+03 0.304E+03   0.104E+03 -.152E+03 -.332E+03   0.125E+02 0.824E+01 0.288E+02
   -.514E+02 -.231E+03 0.370E+03   0.583E+02 0.230E+03 -.401E+03   -.693E+01 0.855E+00 0.310E+02
   -.168E+02 0.205E+03 -.466E+03   0.919E+01 -.206E+03 0.496E+03   0.762E+01 0.782E-01 -.308E+02
   0.756E+02 0.410E+03 0.295E+03   -.769E+02 -.430E+03 -.306E+03   0.135E+01 0.195E+02 0.112E+02
   0.193E+03 0.113E+03 -.260E+03   -.208E+03 -.123E+03 0.291E+03   0.148E+02 0.954E+01 -.312E+02
   -.117E+03 -.126E+03 0.384E+03   0.132E+03 0.104E+03 -.409E+03   -.153E+02 0.214E+02 0.256E+02
   -.342E+03 -.815E+02 0.449E+03   0.360E+03 0.819E+02 -.473E+03   -.184E+02 -.418E+00 0.241E+02
   0.233E+02 -.174E+03 -.401E+03   0.149E+01 0.180E+03 0.429E+03   -.248E+02 -.630E+01 -.282E+02
   0.547E+02 0.316E+03 0.464E+03   -.614E+02 -.331E+03 -.488E+03   0.679E+01 0.145E+02 0.237E+02
   0.145E+03 -.309E+02 0.280E+03   -.135E+03 0.536E+02 -.297E+03   -.100E+02 -.227E+02 0.166E+02
   -.132E+03 -.318E+01 -.321E+03   0.122E+03 -.166E+02 0.341E+03   0.982E+01 0.198E+02 -.206E+02
   0.204E+03 -.958E+02 0.345E+03   -.201E+03 0.122E+03 -.366E+03   -.262E+01 -.258E+02 0.209E+02
   0.708E+02 0.433E+02 0.329E+03   -.519E+02 -.237E+02 -.342E+03   -.189E+02 -.196E+02 0.129E+02
   -.903E+02 0.543E+02 -.247E+03   0.734E+02 -.741E+02 0.266E+03   0.169E+02 0.198E+02 -.183E+02
   -.211E+03 0.942E+02 -.314E+03   0.210E+03 -.121E+03 0.328E+03   0.719E+00 0.268E+02 -.144E+02
   0.345E+03 -.371E+03 0.163E+03   -.366E+03 0.388E+03 -.171E+03   0.208E+02 -.172E+02 0.817E+01
   0.183E+03 -.435E+03 0.482E+02   -.191E+03 0.456E+03 -.511E+02   0.805E+01 -.220E+02 0.291E+01
   0.636E+02 0.190E+03 -.199E+03   -.590E+02 -.193E+03 0.194E+03   -.458E+01 0.262E+01 0.495E+01
   -.215E+03 0.529E+00 -.209E+03   0.221E+03 -.892E+00 0.205E+03   -.596E+01 0.371E+00 0.406E+01
   -.108E+02 0.150E+03 -.982E+02   0.838E+01 -.145E+03 0.722E+02   0.240E+01 -.482E+01 0.260E+02
   0.309E+03 0.238E+03 -.658E+02   -.330E+03 -.253E+03 0.439E+02   0.219E+02 0.150E+02 0.220E+02
   -.304E+03 -.367E+02 0.236E+02   0.318E+03 0.479E+02 -.502E+02   -.140E+02 -.113E+02 0.267E+02
   -.309E+03 -.435E+02 -.557E+02   0.325E+03 0.569E+02 0.272E+02   -.161E+02 -.134E+02 0.285E+02
   0.129E+03 -.253E+03 -.626E+02   -.136E+03 0.262E+03 0.352E+02   0.773E+01 -.881E+01 0.275E+02
   0.326E+03 0.386E+02 0.231E+02   -.343E+03 -.506E+02 0.484E+01   0.170E+02 0.120E+02 -.280E+02
   -.117E+03 0.238E+03 0.661E+00   0.122E+03 -.250E+03 0.269E+02   -.554E+01 0.115E+02 -.277E+02
   0.118E+03 -.149E+03 0.180E+03   -.120E+03 0.154E+03 -.176E+03   0.174E+01 -.527E+01 -.365E+01
   0.306E+03 0.401E+02 0.363E+02   -.336E+03 -.499E+02 -.414E+02   0.304E+02 0.982E+01 0.517E+01
   -.310E+03 0.381E+03 -.623E+02   0.326E+03 -.400E+03 0.696E+02   -.158E+02 0.188E+02 -.731E+01
   -.174E+03 0.472E+03 -.675E+02   0.180E+03 -.495E+03 0.735E+02   -.638E+01 0.236E+02 -.597E+01
   -.187E+03 -.193E+03 0.646E+02   0.199E+03 0.194E+03 -.393E+02   -.119E+02 -.135E+01 -.253E+02
   -.268E+03 -.277E+03 0.164E+03   0.288E+03 0.290E+03 -.144E+03   -.207E+02 -.128E+02 -.201E+02
   0.457E+02 -.175E+02 -.115E+03   -.551E+02 0.671E+01 0.118E+03   0.938E+01 0.108E+02 -.325E+01
 -----------------------------------------------------------------------------------------------
   0.512E+01 0.942E+01 0.776E+01   0.384E-12 0.501E-12 -.369E-12   -.423E+01 -.901E+01 -.831E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.98429      1.49986      4.34072        -0.015138     -0.023190     -0.017937
     -1.38375      5.18238      7.61334        -0.038661      0.014048     -0.006625
     12.13924      2.88748      1.45150        -0.000776      0.002793     -0.021139
      3.11263      7.80738      7.75479         0.027879      0.008082     -0.002088
      3.95670      3.93809      6.14303         0.035711     -0.015786     -0.000585
     -1.29342     10.42007     10.76689        -0.011509     -0.006050      0.003721
      8.45956      6.69162      3.08514        -0.006900      0.026528      0.032080
      8.36269      1.47635      3.09448        -0.025879      0.071904     -0.028142
      8.59206      9.01257     12.66446        -0.010653     -0.007751      0.020840
     -3.80302     11.45447     12.54761        -0.002696      0.000227      0.000653
      5.53162      8.81156     12.50099        -0.011076      0.004152      0.009261
      8.50825      9.23706      1.65899         0.005422      0.024692      0.026448
      1.62894      2.83630      1.54166         0.004470     -0.008883      0.009517
     -1.39981      2.60525     12.46074        -0.002175     -0.016281     -0.020408
      9.84977      4.15744      3.21702         0.018013      0.036179     -0.027387
      5.41009      1.36774      2.95554        -0.018392      0.040631     -0.035218
      1.64075      5.07637     10.86626        -0.004903     -0.007450      0.009955
      8.56457      1.25614      6.13214         0.006397      0.002258     -0.024180
     -1.38033     10.55015      7.70653        -0.023962      0.008262     -0.010130
      5.47600      6.77314      3.08660        -0.000340      0.004444      0.004438
      1.73407     10.56372     10.87277         0.000301     -0.001871      0.010364
     -2.72576      7.81760     10.68117        -0.003177      0.011961      0.006559
      8.48171      6.49183      6.27526        -0.019036     -0.005797      0.018722
     -1.44030      5.05995     10.77934        -0.006116      0.014767     -0.018165
      5.49274      1.40105      6.19655         0.004331      0.016917     -0.003231
      5.46018      6.56742      6.34470         0.010557     -0.001096      0.024719
     -2.91051      7.76263      7.53237        -0.017152     -0.017880      0.017782
      3.88336      4.12833      2.98204         0.007015     -0.031263      0.000420
      3.14975      7.79375     10.93126         0.011214      0.045724      0.002502
     10.08271      4.01537      6.35642        -0.003839      0.014955      0.003639
      2.96757      0.09167      1.79550         0.026019      0.027352     -0.009740
      1.62976      5.15173      7.62102        -0.027850      0.008653     -0.004637
      1.75273     10.43752      7.66037        -0.028501     -0.027365     -0.000338
      1.84718      2.57981     12.49919         0.011960     -0.032724     -0.000102
      5.27768      9.28623      1.51547         0.021396      0.013753     -0.007827
      4.21704     11.67575     12.24289        -0.059997     -0.045799     -0.014443
     10.75671      0.27252      1.35460        -0.017818     -0.002036      0.008617
     11.99711      1.13542      1.39491         0.007948      0.005735      0.005789
     -1.31282      8.79128     10.58443         0.001436      0.004125     -0.011280
     -0.01967      5.29314     11.27780         0.003572     -0.005294     -0.008915
     -1.87419      6.61784      7.06431        -0.004265     -0.016389     -0.011080
      2.12509      6.57943      7.25436        -0.024794     -0.039334      0.003943
      6.91420      1.62864      6.69758         0.031299     -0.004548     -0.003016
      5.04092     10.44240     12.00483         0.003455      0.023782     -0.005822
      6.71666      9.68006      1.63280        -0.016572     -0.006385      0.008401
     -5.18655     10.44142     12.57238        -0.006412     -0.000115     -0.006789
      8.51649      3.04976      3.22027         0.008082     -0.014541     -0.004080
      4.84932      5.18055      6.74690         0.003640      0.013928      0.012460
      4.73314      2.96671      2.51498         0.014045      0.006835     -0.018276
      2.35232      8.98626     11.38093         0.008206     -0.032051      0.008261
      0.31205     10.21309      7.27064         0.014316     -0.000275     -0.005770
      9.15881      5.03225      7.03239         0.007566     -0.002022      0.015116
      0.32319      2.52620     12.38415         0.000315     -0.010945     -0.002873
      2.14679      1.33141      2.31730        -0.016727      0.003114      0.004283
      6.98935      6.55055      2.38846        -0.024381      0.003252      0.002367
     11.21240      3.29525      2.64115        -0.011571      0.002833      0.023180
     -2.40513     10.89041     11.79477         0.009416     -0.007863     -0.006825
     -1.92973      3.67866     11.16446         0.010562      0.010944     -0.009086
     -2.22452      3.92631      7.05717         0.021106      0.023236      0.006421
      4.57340      7.60489      7.10787         0.013284     -0.024812     -0.013356
      4.86830      0.13562      6.72551        -0.008093     -0.033985     -0.001018
      4.56427      7.78962     11.43516        -0.016903     -0.011644      0.004406
      4.77963      8.31390      2.56844         0.001931      0.015365      0.000112
      4.29564      0.10528      2.55603        -0.008681     -0.034839     -0.026947
     -4.15576      7.60050      6.67984         0.025837      0.012510      0.011056
      2.36168      3.72506     11.60676        -0.000692      0.024849     -0.021063
      2.43914      4.03223      2.54877         0.006818      0.023936      0.004760
      2.92584     11.71077     11.46428         0.033848      0.004288      0.015827
      8.88993      8.23329      2.98547        -0.010450     -0.028734      0.009219
      2.40093     11.61487      6.97878        -0.005482      0.009437      0.002639
      2.46705      4.14194      6.82178        -0.065302      0.015854      0.020782
     -4.09634      8.27961     11.50911        -0.014884      0.002917      0.016659
      9.55360      0.82445      2.04995         0.038290      0.004284     -0.007085
     -0.03976      2.95122      1.66095        -0.010903      0.007536      0.005412
      0.15941     10.88720     11.30887         0.010478     -0.007620      0.001035
     -2.36015      6.15024     11.20916         0.024500     -0.027641     -0.011011
      0.19073      5.02116      7.09663         0.049432     -0.000408      0.006082
      2.52550      9.15431      7.12979        -0.001980      0.010582      0.000022
      4.62077      2.61075      6.75469        -0.017456     -0.007914      0.016060
      7.12871      8.41461     12.30836         0.006051     -0.002207      0.007659
      4.38832     10.60985      1.86308         0.009961      0.001283      0.008853
      2.46116      1.30539     11.99252        -0.020134      0.026385     -0.015804
      9.53231      5.66321      2.48752         0.010419     -0.009330      0.003428
      6.82992      6.68665      6.94266         0.002510     -0.004103     -0.019635
      6.98731      1.05644      2.40567         0.018972     -0.019927     -0.019785
     -2.23360      9.07876      7.23368         0.008310      0.022172     -0.002083
      2.46214      6.51030     11.30898        -0.020039     -0.051530      0.018479
      4.41773      5.47782      2.58636         0.017422      0.010214     -0.007849
     11.69689      1.19888     12.15051         0.025808      0.039401     -0.008642
     -4.51237     10.59724      2.02724        -0.015490     -0.033104      0.024125
      9.60305      2.59812      6.59551        -0.023044     -0.037061      0.007597
     11.69516      3.21757     14.04027         0.016636      0.007983      0.000099
     -1.54706     11.07110      9.29447         0.017222     -0.014891     -0.001979
     -1.32000      5.08015      9.20371         0.011154      0.008850      0.029855
      3.22273      7.79179      9.34398        -0.019026      0.000915     -0.012624
      5.42388      1.50933      4.70193         0.005963     -0.011083     -0.024177
      4.83875      8.86697      0.12381         0.014422      0.009763      0.013257
      3.22019      0.29637      0.32425         0.014996      0.003116      0.011672
     10.36305      4.36415      4.93134         0.005090     -0.002934      0.011879
      5.29411      6.80118      4.87559         0.000067      0.003063      0.005952
     -3.20777      7.49357      8.97795         0.007938     -0.008018     -0.005316
      1.74321      4.90789      9.09024        -0.008368      0.007713     -0.011155
      3.89464      4.12600      4.57165        -0.002775     -0.001255     -0.021703
      3.69645     11.60051     13.77724         0.014076      0.004200      0.026840
     -4.75278      8.48553      0.06883        -0.009128      0.002650     -0.014257
      8.62296      0.75656      4.50631         0.013496     -0.005522      0.028338
      2.00222     10.48240      9.14192        -0.012323     -0.004484      0.023126
      2.25188      2.89673     13.94185        -0.002392      0.000807     -0.011057
      8.20264      6.27940      4.64408        -0.005770     -0.002109     -0.033007
 -----------------------------------------------------------------------------------
    total drift:                                0.890108      0.411483     -0.555132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.13555176 eV

  energy  without entropy=    -1003.13555176  energy(sigma->0) =    -1003.13555176
 
 d Force = 0.2315020E-03[-0.154E-03, 0.617E-03]  d Energy = 0.3099320E-03-0.784E-04
 d Force = 0.4208566E+01[ 0.421E+01, 0.421E+01]  d Ewald  = 0.4551007E+01-0.342E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.2242: real time      2.2304


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.27574      0.15864     -0.10891
      0.15792      0.05038     -0.11106
     -0.10935     -0.10885     -0.49323
  FORCES: max atom, RMS     0.081437    0.030383
  FORCE total and by dimension    0.317209    0.071904
  Stress total and by dimension    0.648038    0.493229


--------------------------------------------------------------------------------------------------------


 writing wavefunctions
     LOOP+:  cpu time    174.1778: real time    176.5272
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    55499. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7013. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9933. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     3974.751
                            User time (sec):     3946.143
                          System time (sec):       28.608
                         Elapsed time (sec):     4009.735
  
                   Maximum memory used (kb):      362668.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      3373007
                          Major page faults:            0
                 Voluntary context switches:        62303
