 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.11  04:17:53
 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
   ISYM = 0
   ENCUT = 600
   NELM = 200
   NELMDL = 5
   EDIFF = 1e-5
   TIME = 0.0001
   LDAU = True
   LDAUTYPE = 2
   LDAUL = 2 -1 -1 -1 -1
   LDAUU = 0.0 0.0 0.0 0.0 0.0
   LDAUJ = 0.0 0.0 0.0 0.0 0.0
   LMAXMIX = 4
   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  0.380  0.290  0.408- 103 1.76  71 1.93  79 2.01   5 2.85
   2  0.012  0.225  0.871-  92 1.58  89 1.62  58 1.63  53 1.63   3 3.10
   3  0.005  0.237  0.096-  56 1.56  74 1.58  92 1.64  38 1.71   2 3.10
   4  0.555  0.658  0.562-  95 1.60  78 1.61  60 1.62  42 1.64
   5  0.493  0.321  0.586-  48 1.73  79 1.77  71 2.00   1 2.85
   6  0.342  0.889  0.772-  57 1.59  75 1.62  93 1.63  39 1.63
   7  0.765  0.787  0.118-  45 1.59  63 1.60  97 1.60  81 1.73
   8  0.663  0.122  0.216-  85 1.59  47 1.59 106 1.60  73 1.70
   9  0.990  0.759  0.906-  72 1.59  80 1.61 105 1.62  46 1.63
  10  0.207  0.983  0.904-  57 1.68  46 1.72  98 1.77  82 1.80
  11  0.767  0.757  0.895-  80 1.68  97 1.71  62 1.78  44 1.82
  12  0.989  0.782  0.120- 105 1.73  45 1.74  90 1.74  69 1.77
  13  0.215  0.226  0.105-  74 1.71  54 1.74 108 1.75  67 1.76
  14  0.128  0.444  0.540-  59 1.73  94 1.73  41 1.73  77 1.79
  15  0.885  0.350  0.221-  56 1.71  47 1.72  83 1.75  99 1.78
  16  0.453  0.127  0.206-  85 1.70  64 1.73  49 1.76  96 1.79
  17  0.327  0.443  0.795-  66 1.72  87 1.72  40 1.73 102 1.75
  18  0.676  0.102  0.432- 106 1.71  91 1.73  70 1.76  43 1.79
  19  0.347  0.897  0.550-  93 1.69  86 1.73  61 1.78  51 1.79
  20  0.661  0.565  0.236-  63 1.70  88 1.74  55 1.75 100 1.80
  21  0.560  0.895  0.782-  75 1.67 107 1.74  50 1.76  68 1.77
  22  0.122  0.670  0.764-  72 1.68  39 1.72 101 1.78  76 1.79
  23  0.891  0.543  0.454- 109 1.71  65 1.73  52 1.75  84 1.77
  24  0.109  0.442  0.774-  76 1.49  94 1.51  40 1.54  58 1.57
  25  0.469  0.125  0.440-  96 1.51  61 1.51  43 1.52  79 1.61
  26  0.675  0.547  0.473- 100 1.50  84 1.51  48 1.55  60 1.57
  27  0.120  0.665  0.537- 101 1.52  86 1.52  65 1.54  41 1.55
  28  0.432  0.340  0.190-  88 1.52  49 1.53  67 1.53 103 1.55
  29  0.551  0.663  0.792-  62 1.50  50 1.51  87 1.52  95 1.58
  30  0.907  0.330  0.444-  99 1.52  91 1.52  59 1.54  52 1.54
  31  0.223  0.008  0.127-  90 1.51  98 1.53  64 1.53  54 1.54
  32  0.342  0.437  0.560- 102 1.50  77 1.51  71 1.55  42 1.57
  33  0.560  0.879  0.548- 107 1.51  70 1.51  51 1.51  78 1.59
  34  0.212  0.203  0.873-  82 1.50 108 1.50  66 1.53  53 1.59
  35  0.873  0.558  0.227-  69 1.52  83 1.52 109 1.54  55 1.54
  36  0.785  0.996  0.875-  44 1.49  68 1.50  89 1.53 104 1.58
  37  0.786  0.017  0.095-  73 1.50  81 1.51  38 1.53 104 1.58
  38  0.913  0.093  0.094-  37 1.53   3 1.71
  39  0.265  0.751  0.758-   6 1.63  22 1.72
  40  0.211  0.453  0.827-  24 1.54  17 1.73
  41  0.155  0.578  0.502-  27 1.55  14 1.73
  42  0.441  0.551  0.519-  32 1.57   4 1.64
  43  0.581  0.147  0.475-  25 1.52  18 1.79
  44  0.808  0.901  0.855-  36 1.49  11 1.82
  45  0.894  0.831  0.123-   7 1.59  12 1.74
  46  0.065  0.897  0.917-   9 1.63  10 1.72
  47  0.744  0.256  0.230-   8 1.59  15 1.72
  48  0.580  0.428  0.506-  26 1.55   5 1.73
  49  0.475  0.259  0.162-  28 1.53  16 1.76
  50  0.544  0.765  0.826-  29 1.51  21 1.76
  51  0.446  0.854  0.517-  33 1.51  19 1.79
  52  0.877  0.414  0.495-  30 1.54  23 1.75
  53  0.104  0.195  0.827-  34 1.59   2 1.63
  54  0.196  0.101  0.159-  31 1.54  13 1.74
  55  0.759  0.532  0.189-  35 1.54  20 1.75
  56  0.947  0.299  0.143-   3 1.56  15 1.71
  57  0.280  0.936  0.840-   6 1.59  10 1.68
  58  0.009  0.320  0.801-  24 1.57   2 1.63
  59  0.006  0.334  0.495-  30 1.54  14 1.73
  60  0.657  0.639  0.529-  26 1.57   4 1.62
  61  0.374  0.008  0.466-  25 1.51  19 1.78
  62  0.659  0.669  0.816-  29 1.50  11 1.78
  63  0.689  0.698  0.201-   7 1.60  20 1.70
  64  0.318  0.018  0.189-  31 1.53  16 1.73
  65  0.024  0.653  0.474-  27 1.54  23 1.73
  66  0.310  0.316  0.838-  34 1.53  17 1.72
  67  0.354  0.338  0.112-  28 1.53  13 1.76
  68  0.695  0.997  0.818-  36 1.50  21 1.77
  69  0.957  0.684  0.216-  35 1.52  12 1.77
  70  0.655  0.984  0.502-  33 1.51  18 1.76
  71  0.368  0.340  0.537-  32 1.55   1 1.93   5 2.00
  72  0.045  0.713  0.828-   9 1.59  22 1.68
  73  0.727  0.075  0.136-  37 1.50   8 1.70
  74  0.114  0.254  0.146-   3 1.58  13 1.71
  75  0.460  0.921  0.819-   6 1.62  21 1.67
  76  0.081  0.529  0.808-  24 1.49  22 1.79
  77  0.239  0.417  0.509-  32 1.51  14 1.79
  78  0.574  0.774  0.513-  33 1.59   4 1.61
  79  0.444  0.217  0.492-  25 1.61   5 1.77   1 2.01
  80  0.868  0.726  0.871-   9 1.61  11 1.68
  81  0.751  0.904  0.144-  37 1.51   7 1.73
  82  0.224  0.105  0.837-  34 1.50  10 1.80
  83  0.912  0.483  0.176-  35 1.52  15 1.75
  84  0.785  0.566  0.506-  26 1.51  23 1.77
  85  0.550  0.093  0.166-   8 1.59  16 1.70
  86  0.218  0.785  0.520-  27 1.52  19 1.73
  87  0.453  0.554  0.831-  29 1.52  17 1.72
  88  0.528  0.460  0.203-  28 1.52  20 1.74
  89  0.891  0.112  0.857-  36 1.53   2 1.62
  90  0.123  0.891  0.145-  31 1.51  12 1.74
  91  0.810  0.209  0.455-  30 1.52  18 1.73
  92  0.028  0.267  0.980-   2 1.58   3 1.64
  93  0.368  0.948  0.664-   6 1.63  19 1.69
  94  0.128  0.441  0.666-  24 1.51  14 1.73
  95  0.543  0.657  0.677-  29 1.58   4 1.60
  96  0.471  0.152  0.334-  25 1.51  16 1.79
  97  0.717  0.750  0.011-   7 1.60  11 1.71
  98  0.262  0.029  0.021-  31 1.53  10 1.77
  99  0.940  0.364  0.338-  30 1.52  15 1.78
 100  0.664  0.561  0.366-  26 1.50  20 1.80
 101  0.079  0.641  0.642-  27 1.52  22 1.78
 102  0.336  0.446  0.668-  32 1.50  17 1.75
 103  0.359  0.295  0.283-  28 1.55   1 1.76
 104  0.749  0.994  0.985-  36 1.58  37 1.58
 105  0.983  0.709  0.014-   9 1.62  12 1.73
 106  0.648  0.054  0.315-   8 1.60  18 1.71
 107  0.572  0.882  0.657-  33 1.51  21 1.74
 108  0.194  0.202  0.981-  34 1.50  13 1.75
 109  0.855  0.526  0.335-  35 1.54  23 1.71
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     Primitive cell                                     

  volume of cell :    2238.2854

  direct lattice vectors                    reciprocal lattice vectors
    13.883842410  0.119937030  0.158863075     0.071673935  0.042060141 -0.000970537
    -6.832033956 11.641401165 -0.040992446    -0.000736166  0.085467613 -0.000188293
     0.167938234  0.031806434 13.780593343    -0.000828449 -0.000230634  0.072576444

  length of vectors
    13.885269260 13.498169855 13.781653304     0.083109267  0.085470991  0.072581539

  position of ions in fractional coordinates (direct lattice)
     0.379603577  0.289531169  0.408444676
     0.011568622  0.224890352  0.870943996
     0.005490022  0.236530804  0.095828628
     0.555167141  0.658132719  0.561605151
     0.493017067  0.321147394  0.585763501
     0.342131260  0.889273660  0.771694156
     0.764794083  0.786658529  0.118020850
     0.663479129  0.122308635  0.215515719
     0.990275095  0.758679296  0.905944759
     0.206816055  0.982561599  0.904253572
     0.767158643  0.757014648  0.895249084
     0.989055181  0.782272204  0.119666432
     0.215451990  0.225706449  0.105339054
     0.127832455  0.444205570  0.540101795
     0.884863751  0.350266493  0.220715126
     0.453412070  0.126636281  0.205955422
     0.326872545  0.442828516  0.794923113
     0.675730562  0.101606923  0.431627027
     0.347256937  0.896929324  0.549565767
     0.660640906  0.565157750  0.235848518
     0.559873150  0.894567371  0.782048688
     0.122210672  0.669957634  0.764240115
     0.891019137  0.543163015  0.454100401
     0.109489004  0.441664238  0.774407281
     0.469096607  0.125346516  0.439748159
     0.674917840  0.547397613  0.472559872
     0.119783135  0.665328169  0.536672809
     0.432152084  0.339773518  0.189626546
     0.551096460  0.662501315  0.791888530
     0.906960222  0.330163857  0.443787094
     0.223282225  0.008045770  0.127058911
     0.341648937  0.436807582  0.560213551
     0.559697023  0.878720624  0.548492610
     0.211987292  0.202847109  0.873049899
     0.872705481  0.558296171  0.226581986
     0.785241886  0.996320197  0.875417492
     0.786468713  0.017099719  0.094792410
     0.912749197  0.093295162  0.094025690
     0.265131122  0.751200330  0.757927809
     0.210712830  0.453056956  0.827105380
     0.154891507  0.577909719  0.502234690
     0.441280201  0.550992791  0.518939419
     0.581052139  0.146573691  0.474845718
     0.807714344  0.900688483  0.855136776
     0.894292408  0.830660598  0.123465364
     0.064956599  0.896991121  0.917266001
     0.744437231  0.255920154  0.229949032
     0.580305647  0.428399517  0.505581795
     0.475276326  0.258647832  0.162074159
     0.544163793  0.765111839  0.826154568
     0.446395067  0.853906771  0.516699260
     0.876825566  0.413678440  0.494639378
     0.104396198  0.195321603  0.827242303
     0.196322412  0.101205098  0.159308471
     0.758872625  0.531733843  0.188827807
     0.947185098  0.298615685  0.143428005
     0.280280570  0.935759508  0.840319718
     0.009217781  0.320034492  0.800961039
     0.006060516  0.334369057  0.495163829
     0.657498290  0.639196855  0.529148663
     0.374391201  0.008178178  0.466393640
     0.658907165  0.668765770  0.815585606
     0.689171615  0.697918328  0.200696708
     0.318111231  0.018493560  0.189035144
     0.024367457  0.653062574  0.474203253
     0.310449950  0.315679166  0.837503154
     0.354042628  0.338433677  0.112421373
     0.695204222  0.996950531  0.818005950
     0.957343894  0.684360513  0.216199739
     0.654514573  0.984144178  0.501999687
     0.367998130  0.339829999  0.537292156
     0.045129852  0.712696800  0.828178268
     0.727013323  0.075317081  0.136092118
     0.114173728  0.254460837  0.145635112
     0.459621828  0.920685262  0.819073420
     0.080868749  0.529299606  0.807910434
     0.238770108  0.417144471  0.509052688
     0.573530761  0.774174551  0.512801787
     0.444405172  0.217314037  0.492478686
     0.868316380  0.726028495  0.870862288
     0.750938702  0.904308956  0.143744671
     0.224426442  0.104876817  0.837332463
     0.911663222  0.483182992  0.176184951
     0.785392486  0.565744543  0.505705162
     0.550240662  0.092612208  0.165541736
     0.217568986  0.784831323  0.520032237
     0.452524052  0.553738320  0.831312207
     0.528022248  0.460456074  0.202920939
     0.891064163  0.111612227  0.856954735
     0.123058587  0.891292034  0.145201878
     0.809582545  0.209000410  0.455093180
     0.027726144  0.266743693  0.979606698
     0.367602763  0.948043298  0.664013142
     0.127611912  0.440777201  0.665683734
     0.542671672  0.656678006  0.677379597
     0.470723466  0.152276407  0.333539438
     0.716595672  0.750177833  0.011150805
     0.262232297  0.028673246  0.020568667
     0.940379567  0.364459792  0.338083483
     0.663659981  0.560871622  0.366123286
     0.078575116  0.640865316  0.641526036
     0.336360836  0.446028769  0.668334699
     0.359019549  0.295026709  0.283239833
     0.748809402  0.994051735  0.985451396
     0.983136396  0.708977614  0.014424409
     0.647599429  0.054451850  0.314981849
     0.571979428  0.882477239  0.656946845
     0.193976356  0.201524096  0.981048114
     0.855351526  0.526113778  0.334775018

  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)
     0.071673935  0.042060141 -0.000970537     1.000000000 -0.000000000 -0.000000000
    -0.000736166  0.085467613 -0.000188293    -0.000000000  1.000000000 -0.000000000
    -0.000828449 -0.000230634  0.072576444    -0.000000000  0.000000000  1.000000000

  Length of vectors
     0.083109267  0.085470991  0.072581539

  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 =   2754   max aug-charges    IRDMAX=   9963
   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  10.06, 10.35, 10.13 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.11, 20.69, 20.27 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.  27.73 26.96 27.53*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-04   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     =    4 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   =      0    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=  -0.441E-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-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.00     timestep for ELM

  volume/ion in A,a.u.               =      20.53       138.58
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.147593  2.168636 17.918453  1.316969
  Thomas-Fermi vector in A             =   2.284272
 
 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

 LDA+U is selected, type is set to LDAUTYPE =  2
   angular momentum for each species LDAUL =     2   -1   -1   -1   -1
   U (eV)           for each species LDAUU =   0.0  0.0  0.0  0.0  0.0
   J (eV)           for each species LDAUJ =   0.0  0.0  0.0  0.0  0.0
 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 :     2238.29
      direct lattice vectors                 reciprocal lattice vectors
    13.883842410  0.119937030  0.158863075     0.071673935  0.042060141 -0.000970537
    -6.832033956 11.641401165 -0.040992446    -0.000736166  0.085467613 -0.000188293
     0.167938234  0.031806434 13.780593343    -0.000828449 -0.000230634  0.072576444

  length of vectors
    13.885269260 13.498169855 13.781653304     0.083109267  0.085470991  0.072581539


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2238.47
      direct lattice vectors                 reciprocal lattice vectors
    13.884503656  0.119595976  0.158394060     0.071671509  0.042057601 -0.000967513
    -6.832682774 11.642820593 -0.040907096    -0.000733972  0.085458445 -0.000187167
     0.167460901  0.031617632 13.779591054    -0.000826031 -0.000229747  0.072581660

  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) 
   0.37960358  0.28953117  0.40844468
   0.01156862  0.22489035  0.87094400
   0.00549002  0.23653080  0.09582863
   0.55516714  0.65813272  0.56160515
   0.49301707  0.32114739  0.58576350
   0.34213126  0.88927366  0.77169416
   0.76479408  0.78665853  0.11802085
   0.66347913  0.12230863  0.21551572
   0.99027509  0.75867930  0.90594476
   0.20681605  0.98256160  0.90425357
   0.76715864  0.75701465  0.89524908
   0.98905518  0.78227220  0.11966643
   0.21545199  0.22570645  0.10533905
   0.12783246  0.44420557  0.54010179
   0.88486375  0.35026649  0.22071513
   0.45341207  0.12663628  0.20595542
   0.32687254  0.44282852  0.79492311
   0.67573056  0.10160692  0.43162703
   0.34725694  0.89692932  0.54956577
   0.66064091  0.56515775  0.23584852
   0.55987315  0.89456737  0.78204869
   0.12221067  0.66995763  0.76424012
   0.89101914  0.54316302  0.45410040
   0.10948900  0.44166424  0.77440728
   0.46909661  0.12534652  0.43974816
   0.67491784  0.54739761  0.47255987
   0.11978314  0.66532817  0.53667281
   0.43215208  0.33977352  0.18962655
   0.55109646  0.66250132  0.79188853
   0.90696022  0.33016386  0.44378709
   0.22328223  0.00804577  0.12705891
   0.34164894  0.43680758  0.56021355
   0.55969702  0.87872062  0.54849261
   0.21198729  0.20284711  0.87304990
   0.87270548  0.55829617  0.22658199
   0.78524189  0.99632020  0.87541749
   0.78646871  0.01709972  0.09479241
   0.91274920  0.09329516  0.09402569
   0.26513112  0.75120033  0.75792781
   0.21071283  0.45305696  0.82710538
   0.15489151  0.57790972  0.50223469
   0.44128020  0.55099279  0.51893942
   0.58105214  0.14657369  0.47484572
   0.80771434  0.90068848  0.85513678
   0.89429241  0.83066060  0.12346536
   0.06495660  0.89699112  0.91726600
   0.74443723  0.25592015  0.22994903
   0.58030565  0.42839952  0.50558180
   0.47527633  0.25864783  0.16207416
   0.54416379  0.76511184  0.82615457
   0.44639507  0.85390677  0.51669926
   0.87682557  0.41367844  0.49463938
   0.10439620  0.19532160  0.82724230
   0.19632241  0.10120510  0.15930847
   0.75887263  0.53173384  0.18882781
   0.94718510  0.29861569  0.14342801
   0.28028057  0.93575951  0.84031972
   0.00921778  0.32003449  0.80096104
   0.00606052  0.33436906  0.49516383
   0.65749829  0.63919686  0.52914866
   0.37439120  0.00817818  0.46639364
   0.65890716  0.66876577  0.81558561
   0.68917161  0.69791833  0.20069671
   0.31811123  0.01849356  0.18903514
   0.02436746  0.65306257  0.47420325
   0.31044995  0.31567917  0.83750315
   0.35404263  0.33843368  0.11242137
   0.69520422  0.99695053  0.81800595
   0.95734389  0.68436051  0.21619974
   0.65451457  0.98414418  0.50199969
   0.36799813  0.33983000  0.53729216
   0.04512985  0.71269680  0.82817827
   0.72701332  0.07531708  0.13609212
   0.11417373  0.25446084  0.14563511
   0.45962183  0.92068526  0.81907342
   0.08086875  0.52929961  0.80791043
   0.23877011  0.41714447  0.50905269
   0.57353076  0.77417455  0.51280179
   0.44440517  0.21731404  0.49247869
   0.86831638  0.72602849  0.87086229
   0.75093870  0.90430896  0.14374467
   0.22442644  0.10487682  0.83733246
   0.91166322  0.48318299  0.17618495
   0.78539249  0.56574454  0.50570516
   0.55024066  0.09261221  0.16554174
   0.21756899  0.78483132  0.52003224
   0.45252405  0.55373832  0.83131221
   0.52802225  0.46045607  0.20292094
   0.89106416  0.11161223  0.85695474
   0.12305859  0.89129203  0.14520188
   0.80958255  0.20900041  0.45509318
   0.02772614  0.26674369  0.97960670
   0.36760276  0.94804330  0.66401314
   0.12761191  0.44077720  0.66568373
   0.54267167  0.65667801  0.67737960
   0.47072347  0.15227641  0.33353944
   0.71659567  0.75017783  0.01115081
   0.26223230  0.02867325  0.02056867
   0.94037957  0.36445979  0.33808348
   0.66365998  0.56087162  0.36612329
   0.07857512  0.64086532  0.64152604
   0.33636084  0.44602877  0.66833470
   0.35901955  0.29502671  0.28323983
   0.74880940  0.99405174  0.98545140
   0.98313640  0.70897761  0.01442441
   0.64759943  0.05445185  0.31498185
   0.57197943  0.88247724  0.65694685
   0.19397636  0.20152410  0.98104811
   0.85535153  0.52611378  0.33477502
 
 position of ions in cartesian coordinates  (Angst):
   3.36086295  3.42906818  5.67704638
  -1.22957680  2.64712793 11.99474406
  -1.52367059  2.75725640  1.31175153
   3.30578299  7.74603476  7.80046929
   4.74925345  3.81636770  8.13732619
  -1.19585439 10.41797046 10.65230187
   5.26362295  9.25328847  1.71564782
   8.41221626  1.51027439  3.07032308
   8.71764340  8.97967557 12.61067435
  -3.68963395 11.49195973 12.45372859
   5.62950647  8.93319662 12.42790487
   8.40747258  9.22917505  1.77413153
   1.46695780  2.65673045  1.47660977
  -1.16931813  5.20368580  7.44502198
   9.92934281  4.19074086  3.16779930
   5.46450614  1.53515536  2.90502722
   1.64632542  5.21963219 10.98828751
   8.76004136  1.27762059  6.05126005
  -1.21429790 10.50064277  7.59174133
   5.35066528  6.66596490  3.33191677
   1.79281181 10.50604133 10.82936761
  -2.75207445  7.83821092 10.52363381
   8.73612195  6.44448806  6.37705742
  -1.36728441  5.17935350 10.67108069
   5.73034224  1.52945796  6.12937442
   5.70997473  6.46845329  6.59693578
  -2.79236658  7.77678820  7.38742542
   3.71043277  4.01330221  2.66789118
   3.25809329  7.80372761 10.97308513
  10.41093094  3.96646331  6.24619774
   3.06638431  0.12448513  1.78608867
   1.85319704  5.14384705  7.75644472
   1.85940901 10.31411328  7.61144789
   1.70395828  2.41461830 12.05650738
   8.34025874  6.61122616  3.23818896
   4.24229724 11.72058659 12.14767680
  10.81830108  0.29640641  1.43053554
  12.05086081  1.19854945  1.43690755
  -1.32390239  8.80093041 10.45602093
  -0.03089417  5.32579732 11.41290547
  -1.71346514  6.76223040  6.92200864
   2.44941309  6.48375956  7.19880969
   7.14558465  1.79111596  6.62995506
   5.20425452 10.60934967 11.87568673
   6.76184800  9.78123903  1.80944520
  -5.07238258 10.47919914 12.61401909
   8.62581125  3.07586863  3.27660690
   5.21493862  5.07285153  7.04184512
   4.85878930  3.07318140  2.29837933
   2.46655722  8.99851627 11.43998387
   0.45053228 10.01064493  7.15633435
   9.43051170  4.93669325  6.93876164
   0.25390215  2.31264974 11.40846776
   2.06102675  1.20678251  2.22240499
   6.93495568  6.28714985  2.70091899
  11.13450318  3.59446949  2.11475477
  -2.36064765 10.95389542 11.58627148
  -1.92399631  3.75223118 11.02606373
  -2.11712057  3.90900060  6.81090755
   4.85045232  7.53683574  7.37023250
   5.22044017  0.15494314  6.48632279
   4.71610079  7.89033886 11.31651524
   4.83385303  8.21378788  2.84659427
   4.32200379  0.25945680  2.65479448
  -4.04379489  7.62056868  6.51190264
   2.29415620  3.73882024 11.57766897
   2.62216152  3.98588075  1.59160430
   2.97828045 11.71529965 11.34218219
   8.65234570  8.08861279  3.10339366
   2.44777569 11.55128453  6.98148927
   2.87772985  4.01732330  7.44873556
  -4.10351019  8.32854349 11.39074221
   9.60202462  0.96832078  1.98783827
  -0.12885733  2.98060648  2.01464528
   0.22871779 10.79924397 11.32259352
  -2.35774486  6.19718495 11.12463492
   0.55059078  4.90097465  7.03588007
   2.75974291  9.09757449  7.12609045
   4.76806049  2.59880451  6.84833984
   7.24156753  8.58383128 12.10918078
   4.27178533 10.62206070  2.06311345
   2.53999951  1.27446269 11.57029209
   9.38585409  5.73987304  2.55295593
   7.12400680  6.69634151  7.07049581
   7.03452567  1.14939539  2.36487987
  -2.25396744  9.17917123  7.16874431
   2.63922273  6.52700539 11.50516574
   4.21920433  5.43013749  2.86137895
  11.75277136  1.43345098 11.94632666
  -4.35642646 10.39526575  1.98398126
   9.88864613  2.54463143  6.39149937
  -1.27294314  3.13975352 13.49303173
  -1.26181198 11.10176142  9.17003098
  -1.12786737  5.16774264  9.17572112
   3.16167947  7.73128356  9.39398442
   5.55110686  1.83977661  4.66490975
   4.82573360  8.81942212  0.23675368
   3.44834956  0.36590234  0.32393208
  10.62285718  4.36636221  4.79344249
   5.44374272  6.62057404  5.12783568
  -3.17975233  7.49039896  8.82682147
   1.73493609  5.25399929  9.24520021
   3.01650514  3.48659286  3.94815404
   3.77045148 11.69330870 13.65831450
   8.80837406  8.37186608  0.32589826
   8.67204902  0.72158543  4.44128430
   2.02248427 10.36276821  9.10780883
   1.48107318  2.40049143 13.54197983
   8.33736013  6.23793787  4.72771547
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   74729

 maximum and minimum number of plane-waves per node :      1871     1864

 maximum number of plane-waves:     74729
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   26   IZMAX=   27
   IXMIN=  -27   IYMIN=  -26   IZMIN=  -27


 real space projection operators:
  total allocation   :      44895.94 KBytes
  max/ min on nodes  :       1707.47       1009.57


 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    55490. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7103. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9834. kBytes
 
     INWAV:  cpu time      2.8091: real time      6.0643
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 53   NGZ = 55
  (NGX  =168   NGY  =168   NGZ  =168)
  gives a total of 160325 points

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


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


 Maximum index for non-local projection operator          401
 Maximum index for augmentation-charges          345 (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      0.0033: real time      0.0034


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




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


    POTLOK:  cpu time      0.5244: real time      0.5262
    SETDIJ:  cpu time      1.7705: real time      1.7749
    TRIAL :  cpu time      3.3233: real time      3.3353
    CORREC:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.6274: real time      5.6458

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) :-0.1003501E+04  (-0.4653958E-02)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0215996 magnetization       0.5092322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63339.48228031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.29798860
  PAW double counting   =     84638.37686893   -92074.73812703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21639.21712564
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.50074292 eV

  energy without entropy =    -1003.50074292  energy(sigma->0) =    -1003.50074292


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




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


    TRIAL :  cpu time      3.0296: real time      3.0369
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0309: real time      3.0383

 eigenvalue-minimisations  :  2860
 total energy-change (2. order) :-0.1901866E-02  (-0.1901864E-02)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0215996 magnetization       0.5092322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63339.48228031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.29798860
  PAW double counting   =     84638.37686893   -92074.73812703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21639.21902751
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.50264479 eV

  energy without entropy =    -1003.50264479  energy(sigma->0) =    -1003.50264479


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




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


    TRIAL :  cpu time      3.1029: real time      3.1103
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1043: real time      3.1118

 eigenvalue-minimisations  :  3700
 total energy-change (2. order) :-0.2657977E-03  (-0.2657975E-03)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0215996 magnetization       0.5092322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63339.48228031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.29798860
  PAW double counting   =     84638.37686893   -92074.73812703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21639.21929330
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.50291059 eV

  energy without entropy =    -1003.50291059  energy(sigma->0) =    -1003.50291059


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




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


    TRIAL :  cpu time      2.5142: real time      2.5202
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5155: real time      2.5216

 eigenvalue-minimisations  :  2610
 total energy-change (2. order) :-0.1529540E-04  (-0.1529551E-04)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0215996 magnetization       0.5092322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63339.48228031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.29798860
  PAW double counting   =     84638.37686893   -92074.73812703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21639.21930860
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.50292588 eV

  energy without entropy =    -1003.50292588  energy(sigma->0) =    -1003.50292588


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




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


    TRIAL :  cpu time      2.1951: real time      2.2004
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1595: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      2.3557: real time      2.3617

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.1043067E-05  (-0.1042366E-05)
 number of electron     771.0000012 magnetization       1.0000005
 augmentation part      163.8589399 magnetization       0.6375294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63339.48228031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.29798860
  PAW double counting   =     84638.37686893   -92074.73812703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21639.21930964
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.50292693 eV

  energy without entropy =    -1003.50292693  energy(sigma->0) =    -1003.50292693


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




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


    POTLOK:  cpu time      0.4701: real time      0.4712
    SETDIJ:  cpu time      1.7660: real time      1.7702
    TRIAL :  cpu time      1.8527: real time      1.8585
    CORREC:  cpu time     12.7126: real time     12.7443
    CHARGE:  cpu time      0.1353: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time     16.9377: real time     16.9810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1341561E+01  (-0.3119991E+00)
 number of electron     771.0000012 magnetization       1.0000005
 augmentation part      163.8651498 magnetization       0.6379523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63265.25649743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4539.83866300
  PAW double counting   =     84527.10043703   -91951.68001377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.42588747
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.16136611 eV

  energy without entropy =    -1002.16136611  energy(sigma->0) =    -1002.16136611


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




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


    POTLOK:  cpu time      0.4241: real time      0.4251
    SETDIJ:  cpu time      1.8602: real time      1.8646
    TRIAL :  cpu time      1.9119: real time      1.9167
    CORREC:  cpu time     12.6522: real time     12.6834
    CHARGE:  cpu time      0.1349: real time      0.1352
    --------------------------------------------
      LOOP:  cpu time     16.9843: real time     17.0264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2935518E-01  (-0.2759753E+00)
 number of electron     771.0000012 magnetization       1.0000005
 augmentation part      163.8750390 magnetization       0.6386290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63266.39528095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4539.88135811
  PAW double counting   =     84528.33602209   -91953.53805832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.73669476
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.19072129 eV

  energy without entropy =    -1002.19072129  energy(sigma->0) =    -1002.19072129


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




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


    POTLOK:  cpu time      0.4101: real time      0.4111
    SETDIJ:  cpu time      1.9154: real time      1.9200
    TRIAL :  cpu time      1.9062: real time      1.9110
    CORREC:  cpu time     12.6654: real time     12.6966
    CHARGE:  cpu time      0.1351: real time      0.1354
    --------------------------------------------
      LOOP:  cpu time     17.0331: real time     17.0753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4435342E-01  (-0.2228854E+00)
 number of electron     771.0000012 magnetization       1.0000005
 augmentation part      163.8902740 magnetization       0.6396878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63268.21811345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4539.94939215
  PAW double counting   =     84530.32725564   -91956.52311225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21718.03242932
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.23507470 eV

  energy without entropy =    -1002.23507470  energy(sigma->0) =    -1002.23507470


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




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


    POTLOK:  cpu time      0.4124: real time      0.4133
    SETDIJ:  cpu time      1.8744: real time      1.8789
    TRIAL :  cpu time      1.7757: real time      1.7802
    CORREC:  cpu time     12.9904: real time     13.0224
    CHARGE:  cpu time      0.1357: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time     17.1900: real time     17.2323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6249809E-01  (-0.1572794E+00)
 number of electron     771.0000012 magnetization       1.0000005
 augmentation part      163.9124062 magnetization       0.6412776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63271.04725614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.05429505
  PAW double counting   =     84533.45037081   -91961.18332652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21713.83358852
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.29757279 eV

  energy without entropy =    -1002.29757279  energy(sigma->0) =    -1002.29757279


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




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


    POTLOK:  cpu time      0.4141: real time      0.4151
    SETDIJ:  cpu time      1.8368: real time      1.8412
    TRIAL :  cpu time      1.7762: real time      1.7807
    CORREC:  cpu time     12.5826: real time     12.6136
    CHARGE:  cpu time      0.1350: real time      0.1353
    --------------------------------------------
      LOOP:  cpu time     16.7456: real time     16.7871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7836172E-01  (-0.8982732E-01)
 number of electron     771.0000012 magnetization       1.0000005
 augmentation part      163.9412766 magnetization       0.6434215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63275.20633034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.20681272
  PAW double counting   =     84538.12005649   -91968.10051501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21707.65789090
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.37593451 eV

  energy without entropy =    -1002.37593451  energy(sigma->0) =    -1002.37593451


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




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


    POTLOK:  cpu time      0.4124: real time      0.4134
    SETDIJ:  cpu time      1.8443: real time      1.8486
    TRIAL :  cpu time      1.9428: real time      1.9477
    CORREC:  cpu time     12.8662: real time     12.8979
    CHARGE:  cpu time      0.1478: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time     17.2143: real time     17.2569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8133597E-01  (-0.4731764E-01)
 number of electron     771.0000012 magnetization       1.0000005
 augmentation part      163.9715772 magnetization       0.6456070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63280.75310200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.40577794
  PAW double counting   =     84544.54340572   -91977.48638275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21699.42890192
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.45727048 eV

  energy without entropy =    -1002.45727048  energy(sigma->0) =    -1002.45727048


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




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


    POTLOK:  cpu time      0.4151: real time      0.4161
    SETDIJ:  cpu time      1.8454: real time      1.8498
    TRIAL :  cpu time      1.8686: real time      1.8733
    CORREC:  cpu time     12.6164: real time     12.6475
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time     16.8869: real time     16.9286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6617898E-01  (-0.8887657E-01)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      163.9898244 magnetization       0.6466888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63286.89060782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.61406177
  PAW double counting   =     84552.19406010   -91988.29721533
  entropy T*S    EENTRO =        -0.00000004
  eigenvalues    EBANDS =    -21690.40568070
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.52344946 eV

  energy without entropy =    -1002.52344942  energy(sigma->0) =    -1002.52344944


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




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


    POTLOK:  cpu time      0.4838: real time      0.4850
    SETDIJ:  cpu time      1.9150: real time      1.9196
    TRIAL :  cpu time      1.7662: real time      1.7707
    CORREC:  cpu time     12.7583: real time     12.7897
    CHARGE:  cpu time      0.1354: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time     17.0597: real time     17.1019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5803029E-01  (-0.4293386E+00)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      163.9821816 magnetization       0.6446077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63291.47993245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.73773435
  PAW double counting   =     84559.60013040   -91997.68010612
  entropy T*S    EENTRO =        -0.00001312
  eigenvalues    EBANDS =    -21684.02123843
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.58147975 eV

  energy without entropy =    -1002.58146663  energy(sigma->0) =    -1002.58147319


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




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


    POTLOK:  cpu time      0.4133: real time      0.4143
    SETDIJ:  cpu time      1.8890: real time      1.8935
    TRIAL :  cpu time      1.8332: real time      1.8379
    CORREC:  cpu time      2.6730: real time      2.6794
    CHARGE:  cpu time      0.1352: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time      6.9446: real time      6.9617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8256552E-01  ( 0.5725176E+01)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      163.9842372 magnetization       0.6436766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63292.39771965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68134657
  PAW double counting   =     84565.34632022   -92002.75097836
  entropy T*S    EENTRO =        -0.00004685
  eigenvalues    EBANDS =    -21683.80493345
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.66404527 eV

  energy without entropy =    -1002.66399842  energy(sigma->0) =    -1002.66402185


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




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


    POTLOK:  cpu time      0.4120: real time      0.4129
    SETDIJ:  cpu time      1.8538: real time      1.8582
    TRIAL :  cpu time      1.8525: real time      1.8572
    CORREC:  cpu time      2.8544: real time      2.8611
    CHARGE:  cpu time      0.1751: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time      7.1486: real time      7.1662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2023457E-01  ( 0.1346790E+00)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      163.9852003 magnetization       0.6426023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63293.36161411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69669801
  PAW double counting   =     84567.38652873   -92005.00064029
  entropy T*S    EENTRO =        -0.00014522
  eigenvalues    EBANDS =    -21682.66713786
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.68427984 eV

  energy without entropy =    -1002.68413462  energy(sigma->0) =    -1002.68420723


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




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


    POTLOK:  cpu time      0.4182: real time      0.4192
    SETDIJ:  cpu time      1.8359: real time      1.8402
    TRIAL :  cpu time      1.7752: real time      1.7797
    CORREC:  cpu time      2.6738: real time      2.6802
    CHARGE:  cpu time      0.1671: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time      6.8713: real time      6.8880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1995319E-01  ( 0.4917351E-01)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      163.9859838 magnetization       0.6412261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63294.14603504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70481903
  PAW double counting   =     84569.21193720   -92006.91769744
  entropy T*S    EENTRO =        -0.00039481
  eigenvalues    EBANDS =    -21681.81904409
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.70423303 eV

  energy without entropy =    -1002.70383821  energy(sigma->0) =    -1002.70403562


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




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


    POTLOK:  cpu time      0.4580: real time      0.4591
    SETDIJ:  cpu time      1.8920: real time      1.8965
    TRIAL :  cpu time      1.7717: real time      1.7762
    CORREC:  cpu time      2.6330: real time      2.6392
    CHARGE:  cpu time      0.1457: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      6.9013: real time      6.9183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2197341E-01  ( 0.3082462E-01)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      163.9871361 magnetization       0.6391946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63294.96289884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71232058
  PAW double counting   =     84571.07693501   -92008.84565698
  entropy T*S    EENTRO =        -0.00094729
  eigenvalues    EBANDS =    -21680.96844392
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.72620643 eV

  energy without entropy =    -1002.72525914  energy(sigma->0) =    -1002.72573279


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




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


    POTLOK:  cpu time      0.4441: real time      0.4451
    SETDIJ:  cpu time      1.8489: real time      1.8533
    TRIAL :  cpu time      1.8678: real time      1.8725
    CORREC:  cpu time      2.7563: real time      2.7628
    CHARGE:  cpu time      0.1352: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      7.0531: real time      7.0708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2816907E-01  ( 0.3167227E-01)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      163.9892485 magnetization       0.6358880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63296.01519339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.72370014
  PAW double counting   =     84573.26592690   -92011.11336954
  entropy T*S    EENTRO =        -0.00201228
  eigenvalues    EBANDS =    -21679.87642484
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75437551 eV

  energy without entropy =    -1002.75236323  energy(sigma->0) =    -1002.75336937


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




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


    POTLOK:  cpu time      0.4126: real time      0.4136
    SETDIJ:  cpu time      1.8348: real time      1.8392
    TRIAL :  cpu time      1.7987: real time      1.8032
    CORREC:  cpu time      2.6510: real time      2.6572
    CHARGE:  cpu time      0.1476: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      6.8458: real time      6.8625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4080840E-01  ( 0.4710448E-01)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      163.9929725 magnetization       0.6304706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63297.58891237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74431545
  PAW double counting   =     84576.18944552   -92014.17027380
  entropy T*S    EENTRO =        -0.00378792
  eigenvalues    EBANDS =    -21678.22967895
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.79518390 eV

  energy without entropy =    -1002.79139599  energy(sigma->0) =    -1002.79328995


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




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


    POTLOK:  cpu time      0.4901: real time      0.4913
    SETDIJ:  cpu time      2.0320: real time      2.0368
    TRIAL :  cpu time      1.8320: real time      1.8367
    CORREC:  cpu time      2.6419: real time      2.6482
    CHARGE:  cpu time      0.1700: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time      7.1670: real time      7.1846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6057678E-01  ( 0.8613186E-01)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      163.9987664 magnetization       0.6222010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63300.04012612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78034587
  PAW double counting   =     84580.35876232   -92018.56581437
  entropy T*S    EENTRO =        -0.00632087
  eigenvalues    EBANDS =    -21675.64707300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.85576068 eV

  energy without entropy =    -1002.84943981  energy(sigma->0) =    -1002.85260025


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




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


    POTLOK:  cpu time      0.4548: real time      0.4559
    SETDIJ:  cpu time      1.8444: real time      1.8488
    TRIAL :  cpu time      1.7941: real time      1.7986
    CORREC:  cpu time      2.6328: real time      2.6391
    CHARGE:  cpu time      0.1358: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      6.8633: real time      6.8799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8305451E-01  ( 0.1814059E+00)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0063821 magnetization       0.6110133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63303.66215684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83660362
  PAW double counting   =     84586.20409513   -92024.75122067
  entropy T*S    EENTRO =        -0.00938050
  eigenvalues    EBANDS =    -21671.82174810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.93881519 eV

  energy without entropy =    -1002.92943469  energy(sigma->0) =    -1002.93412494


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




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


    POTLOK:  cpu time      0.4344: real time      0.4354
    SETDIJ:  cpu time      1.8480: real time      1.8523
    TRIAL :  cpu time      1.7975: real time      1.8022
    CORREC:  cpu time      2.6400: real time      2.6463
    CHARGE:  cpu time      0.1576: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      6.8785: real time      6.8954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9769668E-01  ( 0.5795307E+00)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0146287 magnetization       0.5979187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63308.42407388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91164702
  PAW double counting   =     84593.70543054   -92032.67884203
  entropy T*S    EENTRO =        -0.01250531
  eigenvalues    EBANDS =    -21666.80322555
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.03651188 eV

  energy without entropy =    -1003.02400657  energy(sigma->0) =    -1003.03025922


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




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


    POTLOK:  cpu time      0.4814: real time      0.4825
    SETDIJ:  cpu time      1.8573: real time      1.8617
    TRIAL :  cpu time      1.7675: real time      1.7720
    CORREC:  cpu time     12.7993: real time     12.8310
    CHARGE:  cpu time      0.1636: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time     17.0704: real time     17.1126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9488398E-01  (-0.7107413E-01)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.1018392 magnetization       0.4719581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63313.80978511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.99528815
  PAW double counting   =     84602.08660073   -92041.48582941
  entropy T*S    EENTRO =        -0.02767055
  eigenvalues    EBANDS =    -21661.16709744
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.13139585 eV

  energy without entropy =    -1003.10372531  energy(sigma->0) =    -1003.11756058


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




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


    POTLOK:  cpu time      0.4929: real time      0.4941
    SETDIJ:  cpu time      1.8562: real time      1.8606
    TRIAL :  cpu time      1.8047: real time      1.8093
    CORREC:  cpu time      3.1549: real time      3.1636
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.4489: real time      7.4683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1211046E+00  (-0.3481791E+00)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0086866 magnetization       0.5262239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63367.68449752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.88150355
  PAW double counting   =     84683.48584721   -92127.77746960
  entropy T*S    EENTRO =        -0.02335898
  eigenvalues    EBANDS =    -21603.14993684
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.01029122 eV

  energy without entropy =    -1002.98693224  energy(sigma->0) =    -1002.99861173


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




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


    POTLOK:  cpu time      0.4559: real time      0.4570
    SETDIJ:  cpu time      1.8480: real time      1.8524
    TRIAL :  cpu time      1.8539: real time      1.8587
    CORREC:  cpu time      3.1869: real time      3.1947
    CHARGE:  cpu time      0.1353: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      7.4810: real time      7.4995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3457532E+00  (-0.2770227E-02)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0026199 magnetization       0.5306246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63332.75762511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.09903550
  PAW double counting   =     84635.55722060   -92072.12972554
  entropy T*S    EENTRO =        -0.02276645
  eigenvalues    EBANDS =    -21645.36352344
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.35604442 eV

  energy without entropy =    -1003.33327797  energy(sigma->0) =    -1003.34466120


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




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


    POTLOK:  cpu time      0.4196: real time      0.4206
    SETDIJ:  cpu time      1.8692: real time      1.8736
    TRIAL :  cpu time      1.8524: real time      1.8571
    CORREC:  cpu time      3.1671: real time      3.1749
    CHARGE:  cpu time      0.1620: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time      7.4715: real time      7.4900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2805184E-02  (-0.2426230E-02)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0087945 magnetization       0.5277344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63330.10351200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.04959017
  PAW double counting   =     84631.36360629   -92067.39336731
  entropy T*S    EENTRO =        -0.02298976
  eigenvalues    EBANDS =    -21648.51433283
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.35884961 eV

  energy without entropy =    -1003.33585985  energy(sigma->0) =    -1003.34735473


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




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


    POTLOK:  cpu time      0.5032: real time      0.5044
    SETDIJ:  cpu time      1.9163: real time      1.9209
    TRIAL :  cpu time      1.8078: real time      1.8125
    CORREC:  cpu time     12.7683: real time     12.8019
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time     17.1558: real time     17.2006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2397058E-02  (-0.1801736E-03)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0092820 magnetization       0.5215822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63331.87425647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.10801805
  PAW double counting   =     84632.52226994   -92068.89670807
  entropy T*S    EENTRO =        -0.02336703
  eigenvalues    EBANDS =    -21646.45951290
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36124667 eV

  energy without entropy =    -1003.33787964  energy(sigma->0) =    -1003.34956315


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




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


    POTLOK:  cpu time      0.4568: real time      0.4579
    SETDIJ:  cpu time      1.8542: real time      1.8586
    TRIAL :  cpu time      1.8780: real time      1.8827
    CORREC:  cpu time      3.2039: real time      3.2118
    CHARGE:  cpu time      0.1353: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      7.5291: real time      7.5480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2541997E-02  (-0.1102229E-02)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0065437 magnetization       0.5220040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63333.43190052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.14013049
  PAW double counting   =     84633.24536557   -92069.19359660
  entropy T*S    EENTRO =        -0.02317901
  eigenvalues    EBANDS =    -21645.36235310
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36378866 eV

  energy without entropy =    -1003.34060965  energy(sigma->0) =    -1003.35219916


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4195: real time      0.4205
    SETDIJ:  cpu time      1.8465: real time      1.8508
    TRIAL :  cpu time      1.8544: real time      1.8590
    CORREC:  cpu time      3.2967: real time      3.3048
    CHARGE:  cpu time      0.1499: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.5678: real time      7.5868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1108176E-02  (-0.1240652E-02)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0121037 magnetization       0.5189467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63332.71664352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.12930842
  PAW double counting   =     84631.30694876   -92066.83277961
  entropy T*S    EENTRO =        -0.02344682
  eigenvalues    EBANDS =    -21646.49048441
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36489684 eV

  energy without entropy =    -1003.34145002  energy(sigma->0) =    -1003.35317343


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4557: real time      0.4568
    SETDIJ:  cpu time      1.8408: real time      1.8452
    TRIAL :  cpu time      1.7783: real time      1.7828
    CORREC:  cpu time      3.1787: real time      3.1887
    CHARGE:  cpu time      0.1361: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.3909: real time      7.4113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1235817E-02  (-0.5237828E-03)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0129192 magnetization       0.5200775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63334.82662252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.18917270
  PAW double counting   =     84632.83432037   -92068.59704559
  entropy T*S    EENTRO =        -0.02332988
  eigenvalues    EBANDS =    -21644.20444332
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36613266 eV

  energy without entropy =    -1003.34280278  energy(sigma->0) =    -1003.35446772


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4205: real time      0.4217
    SETDIJ:  cpu time      1.8726: real time      1.8778
    TRIAL :  cpu time      1.7686: real time      1.7739
    CORREC:  cpu time      3.1667: real time      3.1762
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.3733: real time      7.3951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5176222E-03  (-0.2674473E-03)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0151975 magnetization       0.5194607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63334.82558099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.19970978
  PAW double counting   =     84632.15143913   -92067.92403323
  entropy T*S    EENTRO =        -0.02344480
  eigenvalues    EBANDS =    -21644.20678763
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36665028 eV

  energy without entropy =    -1003.34320548  energy(sigma->0) =    -1003.35492788


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4231: real time      0.4243
    SETDIJ:  cpu time      1.8564: real time      1.8616
    TRIAL :  cpu time      1.8417: real time      1.8473
    CORREC:  cpu time      3.2276: real time      3.2368
    CHARGE:  cpu time      0.1354: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      7.4853: real time      7.5070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2644810E-03  (-0.1897236E-03)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0140694 magnetization       0.5204589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63335.56362333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.22160356
  PAW double counting   =     84632.81588495   -92068.73392967
  entropy T*S    EENTRO =        -0.02335950
  eigenvalues    EBANDS =    -21643.34533799
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36691476 eV

  energy without entropy =    -1003.34355526  energy(sigma->0) =    -1003.35523501


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4182: real time      0.4195
    SETDIJ:  cpu time      1.8921: real time      1.8974
    TRIAL :  cpu time      1.8469: real time      1.8522
    CORREC:  cpu time      3.4645: real time      3.4747
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.7753: real time      7.7978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1919148E-03  (-0.2335202E-03)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0149931 magnetization       0.5193189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63335.08184270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.21453065
  PAW double counting   =     84631.93977709   -92067.73251626
  entropy T*S    EENTRO =        -0.02353291
  eigenvalues    EBANDS =    -21643.94562848
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36710667 eV

  energy without entropy =    -1003.34357376  energy(sigma->0) =    -1003.35534022


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4216: real time      0.4226
    SETDIJ:  cpu time      1.9124: real time      1.9177
    TRIAL :  cpu time      1.7690: real time      1.7745
    CORREC:  cpu time      3.2607: real time      3.2701
    CHARGE:  cpu time      0.1350: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      7.4998: real time      7.5220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2320341E-03  (-0.2033791E-03)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0136120 magnetization       0.5199363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63335.59307908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.22669023
  PAW double counting   =     84632.57025304   -92068.37929983
  entropy T*S    EENTRO =        -0.02348413
  eigenvalues    EBANDS =    -21643.43030269
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36733871 eV

  energy without entropy =    -1003.34385458  energy(sigma->0) =    -1003.35559664


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4338: real time      0.4350
    SETDIJ:  cpu time      1.8546: real time      1.8598
    TRIAL :  cpu time      1.7874: real time      1.7927
    CORREC:  cpu time      3.2272: real time      3.2365
    CHARGE:  cpu time      0.1350: real time      0.1354
    --------------------------------------------
      LOOP:  cpu time      7.4390: real time      7.4607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2060111E-03  (-0.1678983E-03)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0152988 magnetization       0.5187599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63335.06049951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.21760232
  PAW double counting   =     84631.80896550   -92067.47716421
  entropy T*S    EENTRO =        -0.02362206
  eigenvalues    EBANDS =    -21644.09489722
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36754472 eV

  energy without entropy =    -1003.34392266  energy(sigma->0) =    -1003.35573369


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4165: real time      0.4175
    SETDIJ:  cpu time      1.8588: real time      1.8640
    TRIAL :  cpu time      1.8809: real time      1.8866
    CORREC:  cpu time      3.2229: real time      3.2319
    CHARGE:  cpu time      0.1353: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      7.5154: real time      7.5369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1669390E-03  (-0.1248678E-03)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0148488 magnetization       0.5193907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63335.60957832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.23290450
  PAW double counting   =     84632.55877679   -92068.35582979
  entropy T*S    EENTRO =        -0.02353762
  eigenvalues    EBANDS =    -21643.43229531
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36771166 eV

  energy without entropy =    -1003.34417404  energy(sigma->0) =    -1003.35594285


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4188: real time      0.4198
    SETDIJ:  cpu time      1.8705: real time      1.8750
    TRIAL :  cpu time      1.8310: real time      1.8357
    CORREC:  cpu time      3.2717: real time      3.2798
    CHARGE:  cpu time      0.1353: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      7.5285: real time      7.5471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1247056E-03  (-0.7529388E-04)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0159903 magnetization       0.5185794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63335.18445347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.22835753
  PAW double counting   =     84631.92590632   -92067.70590343
  entropy T*S    EENTRO =        -0.02361653
  eigenvalues    EBANDS =    -21643.87013822
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36783636 eV

  energy without entropy =    -1003.34421984  energy(sigma->0) =    -1003.35602810


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4194: real time      0.4204
    SETDIJ:  cpu time      1.8709: real time      1.8754
    TRIAL :  cpu time      1.7823: real time      1.7868
    CORREC:  cpu time      3.1714: real time      3.1792
    CHARGE:  cpu time      0.1355: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      7.3807: real time      7.3988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7301207E-04  (-0.4758063E-04)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0152728 magnetization       0.5189789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63335.54682515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.23757260
  PAW double counting   =     84632.44957869   -92068.33546703
  entropy T*S    EENTRO =        -0.02355846
  eigenvalues    EBANDS =    -21643.41108449
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36790938 eV

  energy without entropy =    -1003.34435091  energy(sigma->0) =    -1003.35613015


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4148: real time      0.4158
    SETDIJ:  cpu time      1.8511: real time      1.8555
    TRIAL :  cpu time      1.7832: real time      1.7878
    CORREC:  cpu time      3.1651: real time      3.1729
    CHARGE:  cpu time      0.1624: real time      0.1628
    --------------------------------------------
      LOOP:  cpu time      7.3773: real time      7.6537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4748811E-04  (-0.6157621E-04)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0155409 magnetization       0.5180786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63335.21841695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.23081478
  PAW double counting   =     84632.03057962   -92067.87569080
  entropy T*S    EENTRO =        -0.02365027
  eigenvalues    EBANDS =    -21643.77361757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36795686 eV

  energy without entropy =    -1003.34430659  energy(sigma->0) =    -1003.35613173


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4307: real time      0.4317
    SETDIJ:  cpu time      1.8577: real time      1.8621
    TRIAL :  cpu time      1.8448: real time      1.8494
    CORREC:  cpu time      3.2083: real time      3.2163
    CHARGE:  cpu time      0.1353: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      7.4777: real time      7.4964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4971867E-04  (-0.2887847E-04)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0145859 magnetization       0.5183604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63335.48189550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.23306869
  PAW double counting   =     84632.54515602   -92068.42207943
  entropy T*S    EENTRO =        -0.02361291
  eigenvalues    EBANDS =    -21643.48053863
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36800658 eV

  energy without entropy =    -1003.34439367  energy(sigma->0) =    -1003.35620013


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4221: real time      0.4231
    SETDIJ:  cpu time      1.8767: real time      1.8812
    TRIAL :  cpu time      1.9127: real time      1.9176
    CORREC:  cpu time      3.4881: real time      3.4966
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.8511: real time      7.8704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2953369E-04  (-0.9788658E-04)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0135830 magnetization       0.5182658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63335.18092709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.22450222
  PAW double counting   =     84632.21523889   -92068.02825092
  entropy T*S    EENTRO =        -0.02362765
  eigenvalues    EBANDS =    -21643.83691883
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36803612 eV

  energy without entropy =    -1003.34440847  energy(sigma->0) =    -1003.35622229


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4225: real time      0.4235
    SETDIJ:  cpu time      1.8364: real time      1.8407
    TRIAL :  cpu time      1.7801: real time      1.7846
    CORREC:  cpu time      3.2445: real time      3.2525
    CHARGE:  cpu time      0.1353: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      7.4197: real time      7.4382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4533520E-04  (-0.3697273E-04)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0144546 magnetization       0.5177293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63334.98404547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.21429635
  PAW double counting   =     84632.13759140   -92067.90196233
  entropy T*S    EENTRO =        -0.02369249
  eigenvalues    EBANDS =    -21644.07226629
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36808145 eV

  energy without entropy =    -1003.34438897  energy(sigma->0) =    -1003.35623521


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4190: real time      0.4200
    SETDIJ:  cpu time      1.8568: real time      1.8612
    TRIAL :  cpu time      1.7809: real time      1.7855
    CORREC:  cpu time      3.2338: real time      3.2418
    CHARGE:  cpu time      0.1350: real time      0.1353
    --------------------------------------------
      LOOP:  cpu time      7.4267: real time      7.4450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3737836E-04  (-0.3759200E-04)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0142814 magnetization       0.5182198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63335.32355007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.22167989
  PAW double counting   =     84632.59824512   -92068.43040484
  entropy T*S    EENTRO =        -0.02364341
  eigenvalues    EBANDS =    -21643.67232898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36811883 eV

  energy without entropy =    -1003.34447542  energy(sigma->0) =    -1003.35629712


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4188: real time      0.4198
    SETDIJ:  cpu time      1.8544: real time      1.8588
    TRIAL :  cpu time      1.8439: real time      1.8485
    CORREC:  cpu time      3.2189: real time      3.2268
    CHARGE:  cpu time      0.1360: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.4730: real time      7.4916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3758760E-04  (-0.2433832E-04)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0148681 magnetization       0.5180181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63335.15754510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.21943499
  PAW double counting   =     84632.31134632   -92068.13603848
  entropy T*S    EENTRO =        -0.02367002
  eigenvalues    EBANDS =    -21643.84364326
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36815642 eV

  energy without entropy =    -1003.34448639  energy(sigma->0) =    -1003.35632141


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4214: real time      0.4224
    SETDIJ:  cpu time      1.8585: real time      1.8629
    TRIAL :  cpu time      1.8440: real time      1.8486
    CORREC:  cpu time      3.2186: real time      3.2265
    CHARGE:  cpu time      0.1356: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      7.4788: real time      7.4977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1977656E-04  (-0.5834354E-05)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0146351 magnetization       0.5182594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63335.34037268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.22394486
  PAW double counting   =     84632.47792358   -92068.34590729
  entropy T*S    EENTRO =        -0.02364284
  eigenvalues    EBANDS =    -21643.62202717
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36817619 eV

  energy without entropy =    -1003.34453335  energy(sigma->0) =    -1003.35635477


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4207: real time      0.4217
    SETDIJ:  cpu time      1.8591: real time      1.8635
    TRIAL :  cpu time      1.7853: real time      1.7899
    CORREC:  cpu time      3.1836: real time      3.1914
    EDDIAG:  cpu time      0.4770: real time      0.4784
    CHARGE:  cpu time      0.1334: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time      7.8600: real time      7.8799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6189119E-05  (-0.6197221E-05)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0142934 magnetization       0.5184478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.67481176
  Ewald energy   TEWEN  =     -6395.68972083
  -Hartree energ DENC   =    -63335.22356708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.22170067
  PAW double counting   =     84632.28099116   -92068.13055322
  entropy T*S    EENTRO =        -0.02361934
  eigenvalues    EBANDS =    -21643.75504360
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36818238 eV

  energy without entropy =    -1003.34456304  energy(sigma->0) =    -1003.35637271


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


  average scaling for gradient   0.0883


 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 -90.0814       2 -54.0357       3 -52.6091       4 -54.7712       5 -53.5107
       6 -50.7185       7 -51.8624       8 -51.9726       9 -50.5993      10-104.0683
      11-104.7687      12-104.1795      13-105.0553      14-106.0634      15-104.6094
      16-105.0517      17-106.2120      18-105.4612      19-105.1234      20-105.2999
      21-105.2687      22-104.2241      23-105.5993      24 -85.2297      25 -85.3657
      26 -85.8861      27 -84.4995      28 -84.5084      29 -85.4595      30 -84.6836
      31 -83.9667      32 -86.2407      33 -85.3462      34 -85.0303      35 -84.0929
      36 -85.9838      37 -86.0590      38-126.2581      39-122.8567      40-125.5961
      41-124.9707      42-127.0917      43-125.4987      44-125.5844      45-123.3099
      46-122.9894      47-123.5325      48-126.4088      49-124.7591      50-125.4360
      51-125.3179      52-124.9602      53-126.2132      54-124.3254      55-124.4677
      56-123.8810      57-122.6929      58-126.2000      59-125.0575      60-126.8236
      61-125.2709      62-125.2436      63-123.5996      64-124.3165      65-124.8077
      66-125.4172      67-124.7014      68-125.6792      69-124.2082      70-125.3352
      71-126.8380      72-122.7709      73-126.1269      74-123.9239      75-123.0581
      76-124.9274      77-126.1619      78-126.6050      79-126.6824      80-123.0302
      81-125.9322      82-124.7650      83-124.2711      84-125.7019      85-123.5355
      86-124.8076      87-125.6743      88-124.9412      89-126.8214      90-124.2126
      91-125.0451      92-125.4258      93-123.0234      94-125.5485      95-126.8099
      96-125.3692      97-123.5835      98-124.1850      99-124.7319     100-125.6816
     101-124.4832     102-126.2955     103-125.1425     104-127.1849     105-122.9116
     106-123.7396     107-125.4524     108-125.1730     109-124.6666
 
 
 
 E-fermi :  -1.2716     XC(G=0):  -6.8211     alpha+bet : -6.2829

 Fermi energy:        -1.2716347915

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7231      1.00000
      2    -139.9796      1.00000
      3    -139.4689      1.00000
      4    -138.5430      1.00000
      5    -137.9040      1.00000
      6    -137.7987      1.00000
      7    -136.6522      1.00000
      8    -136.5247      1.00000
      9    -117.9182      1.00000
     10    -107.0343      1.00000
     11    -106.8879      1.00000
     12    -106.4220      1.00000
     13    -106.2848      1.00000
     14    -106.1271      1.00000
     15    -106.0911      1.00000
     16    -105.9465      1.00000
     17    -105.8757      1.00000
     18    -105.8733      1.00000
     19    -105.5910      1.00000
     20    -105.4328      1.00000
     21    -105.0470      1.00000
     22    -105.0041      1.00000
     23    -104.8914      1.00000
     24     -94.9620      1.00000
     25     -94.9465      1.00000
     26     -94.9159      1.00000
     27     -94.2255      1.00000
     28     -94.1932      1.00000
     29     -94.1711      1.00000
     30     -93.7420      1.00000
     31     -93.6959      1.00000
     32     -93.5929      1.00000
     33     -92.8202      1.00000
     34     -92.7548      1.00000
     35     -92.6978      1.00000
     36     -92.1924      1.00000
     37     -92.0893      1.00000
     38     -92.0859      1.00000
     39     -92.0734      1.00000
     40     -91.9778      1.00000
     41     -91.9761      1.00000
     42     -90.8763      1.00000
     43     -90.8653      1.00000
     44     -90.8586      1.00000
     45     -90.7530      1.00000
     46     -90.7382      1.00000
     47     -90.7265      1.00000
     48     -74.1927      1.00000
     49     -73.9793      1.00000
     50     -73.1568      1.00000
     51     -66.7997      1.00000
     52     -66.7509      1.00000
     53     -66.7390      1.00000
     54     -66.6471      1.00000
     55     -66.6071      1.00000
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     58     -66.1480      1.00000
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    519       9.8335      0.00000
    520       9.8473      0.00000
 Fermi energy:        -1.2716347915

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7231      1.00000
      2    -139.9796      1.00000
      3    -139.4674      1.00000
      4    -138.5430      1.00000
      5    -137.9040      1.00000
      6    -137.7988      1.00000
      7    -136.6523      1.00000
      8    -136.5263      1.00000
      9    -117.0539      1.00000
     10    -107.0343      1.00000
     11    -106.8879      1.00000
     12    -106.4220      1.00000
     13    -106.2848      1.00000
     14    -106.1271      1.00000
     15    -106.0911      1.00000
     16    -105.9465      1.00000
     17    -105.8757      1.00000
     18    -105.8733      1.00000
     19    -105.5911      1.00000
     20    -105.4328      1.00000
     21    -105.0471      1.00000
     22    -105.0042      1.00000
     23    -104.8917      1.00000
     24     -94.9620      1.00000
     25     -94.9465      1.00000
     26     -94.9159      1.00000
     27     -94.2255      1.00000
     28     -94.1932      1.00000
     29     -94.1711      1.00000
     30     -93.7406      1.00000
     31     -93.6943      1.00000
     32     -93.5894      1.00000
     33     -92.8202      1.00000
     34     -92.7548      1.00000
     35     -92.6978      1.00000
     36     -92.1924      1.00000
     37     -92.0893      1.00000
     38     -92.0859      1.00000
     39     -92.0734      1.00000
     40     -91.9779      1.00000
     41     -91.9762      1.00000
     42     -90.8763      1.00000
     43     -90.8653      1.00000
     44     -90.8586      1.00000
     45     -90.7551      1.00000
     46     -90.7406      1.00000
     47     -90.7287      1.00000
     48     -72.9891      1.00000
     49     -72.9602      1.00000
     50     -72.8689      1.00000
     51     -66.7997      1.00000
     52     -66.7509      1.00000
     53     -66.7390      1.00000
     54     -66.6471      1.00000
     55     -66.6071      1.00000
     56     -66.5952      1.00000
     57     -66.1735      1.00000
     58     -66.1480      1.00000
     59     -66.1302      1.00000
     60     -66.0375      1.00000
     61     -66.0207      1.00000
     62     -65.9822      1.00000
     63     -65.8950      1.00000
     64     -65.8537      1.00000
     65     -65.8511      1.00000
     66     -65.8462      1.00000
     67     -65.8159      1.00000
     68     -65.7581      1.00000
     69     -65.7073      1.00000
     70     -65.6855      1.00000
     71     -65.6465      1.00000
     72     -65.6444      1.00000
     73     -65.6319      1.00000
     74     -65.6014      1.00000
     75     -65.5977      1.00000
     76     -65.5703      1.00000
     77     -65.5610      1.00000
     78     -65.3681      1.00000
     79     -65.3245      1.00000
     80     -65.2649      1.00000
     81     -65.1780      1.00000
     82     -65.1603      1.00000
     83     -65.1457      1.00000
     84     -64.8193      1.00000
     85     -64.7838      1.00000
     86     -64.7572      1.00000
     87     -64.7347      1.00000
     88     -64.7228      1.00000
     89     -64.7045      1.00000
     90     -64.6568      1.00000
     91     -64.6269      1.00000
     92     -64.5761      1.00000
     93     -25.8676      1.00000
     94     -25.7053      1.00000
     95     -25.2069      1.00000
     96     -24.9768      1.00000
     97     -24.9243      1.00000
     98     -24.7512      1.00000
     99     -24.7443      1.00000
    100     -24.6707      1.00000
    101     -24.4966      1.00000
    102     -23.9565      1.00000
    103     -23.8022      1.00000
    104     -23.7891      1.00000
    105     -23.7321      1.00000
    106     -23.6283      1.00000
    107     -23.4838      1.00000
    108     -23.2741      1.00000
    109     -23.2589      1.00000
    110     -23.1901      1.00000
    111     -23.0855      1.00000
    112     -23.0135      1.00000
    113     -22.9655      1.00000
    114     -22.9201      1.00000
    115     -22.9155      1.00000
    116     -22.8095      1.00000
    117     -22.7266      1.00000
    118     -22.6856      1.00000
    119     -22.5345      1.00000
    120     -22.4528      1.00000
    121     -22.4089      1.00000
    122     -22.3719      1.00000
    123     -22.2748      1.00000
    124     -22.1497      1.00000
    125     -22.1429      1.00000
    126     -22.1170      1.00000
    127     -22.0813      1.00000
    128     -22.0258      1.00000
    129     -21.9680      1.00000
    130     -21.9585      1.00000
    131     -21.8889      1.00000
    132     -21.8705      1.00000
    133     -21.6572      1.00000
    134     -21.6241      1.00000
    135     -21.5933      1.00000
    136     -21.4998      1.00000
    137     -21.4181      1.00000
    138     -21.3887      1.00000
    139     -21.3413      1.00000
    140     -21.3326      1.00000
    141     -21.1768      1.00000
    142     -21.1488      1.00000
    143     -21.0941      1.00000
    144     -21.0071      1.00000
    145     -20.9771      1.00000
    146     -20.8827      1.00000
    147     -20.8199      1.00000
    148     -20.7743      1.00000
    149     -20.7439      1.00000
    150     -20.6220      1.00000
    151     -20.5504      1.00000
    152     -20.2885      1.00000
    153     -20.1822      1.00000
    154     -20.1542      1.00000
    155     -19.8625      1.00000
    156     -19.7790      1.00000
    157     -19.7103      1.00000
    158     -19.5259      1.00000
    159     -19.1997      1.00000
    160     -19.0956      1.00000
    161     -19.0285      1.00000
    162     -18.9414      1.00000
    163     -18.8404      1.00000
    164     -18.7597      1.00000
    165     -14.3827      1.00000
    166     -14.0728      1.00000
    167     -13.1603      1.00000
    168     -13.1068      1.00000
    169     -12.8186      1.00000
    170     -12.4106      1.00000
    171     -12.2057      1.00000
    172     -12.0905      1.00000
    173     -11.8128      1.00000
    174     -11.5121      1.00000
    175     -11.3704      1.00000
    176     -11.2879      1.00000
    177     -11.0822      1.00000
    178     -11.0215      1.00000
    179     -10.9917      1.00000
    180     -10.9264      1.00000
    181     -10.6035      1.00000
    182     -10.4908      1.00000
    183     -10.4269      1.00000
    184     -10.3905      1.00000
    185     -10.3103      1.00000
    186     -10.1403      1.00000
    187      -9.9839      1.00000
    188      -9.8891      1.00000
    189      -9.7568      1.00000
    190      -9.6552      1.00000
    191      -9.6065      1.00000
    192      -9.5772      1.00000
    193      -9.5244      1.00000
    194      -9.4802      1.00000
    195      -9.4342      1.00000
    196      -9.3765      1.00000
    197      -9.2655      1.00000
    198      -9.1643      1.00000
    199      -9.1113      1.00000
    200      -8.9782      1.00000
    201      -8.8838      1.00000
    202      -8.8109      1.00000
    203      -8.7640      1.00000
    204      -8.7260      1.00000
    205      -8.6651      1.00000
    206      -8.6382      1.00000
    207      -8.5502      1.00000
    208      -8.4893      1.00000
    209      -8.3425      1.00000
    210      -8.2977      1.00000
    211      -8.2684      1.00000
    212      -8.2072      1.00000
    213      -8.1769      1.00000
    214      -8.0871      1.00000
    215      -8.0207      1.00000
    216      -7.9744      1.00000
    217      -7.8729      1.00000
    218      -7.8540      1.00000
    219      -7.8309      1.00000
    220      -7.8018      1.00000
    221      -7.7758      1.00000
    222      -7.7250      1.00000
    223      -7.6616      1.00000
    224      -7.6311      1.00000
    225      -7.5420      1.00000
    226      -7.5166      1.00000
    227      -7.4514      1.00000
    228      -7.3863      1.00000
    229      -7.2944      1.00000
    230      -7.2440      1.00000
    231      -7.2051      1.00000
    232      -7.1522      1.00000
    233      -7.0278      1.00000
    234      -6.9925      1.00000
    235      -6.9345      1.00000
    236      -6.8429      1.00000
    237      -6.8394      1.00000
    238      -6.7886      1.00000
    239      -6.7080      1.00000
    240      -6.6292      1.00000
    241      -6.6232      1.00000
    242      -6.6024      1.00000
    243      -6.5135      1.00000
    244      -6.4424      1.00000
    245      -6.4125      1.00000
    246      -6.3705      1.00000
    247      -6.3555      1.00000
    248      -6.3280      1.00000
    249      -6.2543      1.00000
    250      -6.2136      1.00000
    251      -6.1488      1.00000
    252      -6.1104      1.00000
    253      -6.0912      1.00000
    254      -6.0467      1.00000
    255      -6.0207      1.00000
    256      -6.0050      1.00000
    257      -5.9859      1.00000
    258      -5.9469      1.00000
    259      -5.8785      1.00000
    260      -5.8755      1.00000
    261      -5.8339      1.00000
    262      -5.7960      1.00000
    263      -5.7809      1.00000
    264      -5.7560      1.00000
    265      -5.7031      1.00000
    266      -5.6714      1.00000
    267      -5.6286      1.00000
    268      -5.6199      1.00000
    269      -5.5998      1.00000
    270      -5.5875      1.00000
    271      -5.5275      1.00000
    272      -5.5037      1.00000
    273      -5.4966      1.00000
    274      -5.4895      1.00000
    275      -5.4575      1.00000
    276      -5.4404      1.00000
    277      -5.4349      1.00000
    278      -5.3752      1.00000
    279      -5.3601      1.00000
    280      -5.3285      1.00000
    281      -5.2999      1.00000
    282      -5.2369      1.00000
    283      -5.2183      1.00000
    284      -5.1992      1.00000
    285      -5.1666      1.00000
    286      -5.1556      1.00000
    287      -5.0998      1.00000
    288      -5.0722      1.00000
    289      -5.0552      1.00000
    290      -5.0101      1.00000
    291      -4.9975      1.00000
    292      -4.9537      1.00000
    293      -4.9311      1.00000
    294      -4.8747      1.00000
    295      -4.8598      1.00000
    296      -4.8426      1.00000
    297      -4.8197      1.00000
    298      -4.7954      1.00000
    299      -4.7727      1.00000
    300      -4.7342      1.00000
    301      -4.7247      1.00000
    302      -4.6845      1.00000
    303      -4.6473      1.00000
    304      -4.6304      1.00000
    305      -4.5880      1.00000
    306      -4.5637      1.00000
    307      -4.5078      1.00000
    308      -4.4769      1.00000
    309      -4.4452      1.00000
    310      -4.4030      1.00000
    311      -4.3805      1.00000
    312      -4.3559      1.00000
    313      -4.3394      1.00000
    314      -4.3239      1.00000
    315      -4.2872      1.00000
    316      -4.2603      1.00000
    317      -4.2470      1.00000
    318      -4.2196      1.00000
    319      -4.2016      1.00000
    320      -4.1654      1.00000
    321      -4.1330      1.00000
    322      -4.1169      1.00000
    323      -4.1034      1.00000
    324      -4.0780      1.00000
    325      -4.0655      1.00000
    326      -4.0249      1.00000
    327      -3.9478      1.00000
    328      -3.9359      1.00000
    329      -3.9049      1.00000
    330      -3.8725      1.00000
    331      -3.8547      1.00000
    332      -3.8104      1.00000
    333      -3.7911      1.00000
    334      -3.7149      1.00000
    335      -3.6988      1.00000
    336      -3.6799      1.00000
    337      -3.6501      1.00000
    338      -3.6017      1.00000
    339      -3.5905      1.00000
    340      -3.5588      1.00000
    341      -3.5420      1.00000
    342      -3.4649      1.00000
    343      -3.4473      1.00000
    344      -3.3717      1.00000
    345      -3.3604      1.00000
    346      -3.3493      1.00000
    347      -3.2986      1.00000
    348      -3.2663      1.00000
    349      -3.2468      1.00000
    350      -3.2433      1.00000
    351      -3.2098      1.00000
    352      -3.1942      1.00000
    353      -3.1364      1.00000
    354      -3.1080      1.00000
    355      -3.0761      1.00000
    356      -3.0600      1.00000
    357      -3.0416      1.00000
    358      -3.0236      1.00000
    359      -2.9690      1.00000
    360      -2.9089      1.00000
    361      -2.8914      1.00000
    362      -2.8770      1.00000
    363      -2.8400      1.00000
    364      -2.8244      1.00000
    365      -2.8038      1.00000
    366      -2.7837      1.00000
    367      -2.7298      1.00000
    368      -2.7166      1.00000
    369      -2.7029      1.00000
    370      -2.6490      1.00000
    371      -2.6001      1.00000
    372      -2.5666      1.00000
    373      -2.5095      1.00000
    374      -2.4566      1.00000
    375      -2.3943      1.00000
    376      -2.3606      1.00000
    377      -2.2030      1.00000
    378      -2.0862      1.00000
    379      -1.9558      1.00000
    380      -1.7980      1.00000
    381      -1.6990      1.00000
    382      -1.6910      1.00000
    383      -1.6111      1.00000
    384      -1.5024      1.00000
    385      -1.2907      0.72440
    386      -1.2595      0.27560
    387       2.9390      0.00000
    388       3.4080      0.00000
    389       3.6933      0.00000
    390       4.1302      0.00000
    391       4.4973      0.00000
    392       4.6285      0.00000
    393       4.8224      0.00000
    394       4.8993      0.00000
    395       5.1023      0.00000
    396       5.1773      0.00000
    397       5.2170      0.00000
    398       5.4160      0.00000
    399       5.4938      0.00000
    400       5.5939      0.00000
    401       5.7127      0.00000
    402       5.7459      0.00000
    403       5.7813      0.00000
    404       5.8822      0.00000
    405       5.8975      0.00000
    406       5.9626      0.00000
    407       6.0181      0.00000
    408       6.0338      0.00000
    409       6.0750      0.00000
    410       6.0891      0.00000
    411       6.2057      0.00000
    412       6.2439      0.00000
    413       6.2605      0.00000
    414       6.3157      0.00000
    415       6.3578      0.00000
    416       6.4671      0.00000
    417       6.4833      0.00000
    418       6.6002      0.00000
    419       6.6468      0.00000
    420       6.6903      0.00000
    421       6.7216      0.00000
    422       6.7813      0.00000
    423       6.8420      0.00000
    424       6.8547      0.00000
    425       6.8886      0.00000
    426       6.9248      0.00000
    427       6.9474      0.00000
    428       6.9985      0.00000
    429       7.0295      0.00000
    430       7.0829      0.00000
    431       7.1177      0.00000
    432       7.1608      0.00000
    433       7.1867      0.00000
    434       7.2640      0.00000
    435       7.2699      0.00000
    436       7.3105      0.00000
    437       7.3561      0.00000
    438       7.3799      0.00000
    439       7.4154      0.00000
    440       7.4581      0.00000
    441       7.4796      0.00000
    442       7.4919      0.00000
    443       7.5173      0.00000
    444       7.5644      0.00000
    445       7.5734      0.00000
    446       7.6341      0.00000
    447       7.6524      0.00000
    448       7.6788      0.00000
    449       7.7048      0.00000
    450       7.7141      0.00000
    451       7.7479      0.00000
    452       7.7792      0.00000
    453       7.8079      0.00000
    454       7.8415      0.00000
    455       7.8767      0.00000
    456       7.9167      0.00000
    457       7.9298      0.00000
    458       7.9599      0.00000
    459       7.9824      0.00000
    460       8.0019      0.00000
    461       8.0574      0.00000
    462       8.0719      0.00000
    463       8.1023      0.00000
    464       8.1175      0.00000
    465       8.1440      0.00000
    466       8.1641      0.00000
    467       8.2083      0.00000
    468       8.2594      0.00000
    469       8.2728      0.00000
    470       8.2961      0.00000
    471       8.3090      0.00000
    472       8.3441      0.00000
    473       8.3710      0.00000
    474       8.3900      0.00000
    475       8.4039      0.00000
    476       8.4558      0.00000
    477       8.4694      0.00000
    478       8.5219      0.00000
    479       8.5365      0.00000
    480       8.5492      0.00000
    481       8.5715      0.00000
    482       8.6095      0.00000
    483       8.6188      0.00000
    484       8.6731      0.00000
    485       8.7152      0.00000
    486       8.7499      0.00000
    487       8.7677      0.00000
    488       8.7859      0.00000
    489       8.8214      0.00000
    490       8.8538      0.00000
    491       8.9210      0.00000
    492       8.9599      0.00000
    493       8.9925      0.00000
    494       9.0024      0.00000
    495       9.0379      0.00000
    496       9.0584      0.00000
    497       9.1142      0.00000
    498       9.1502      0.00000
    499       9.1573      0.00000
    500       9.1961      0.00000
    501       9.2337      0.00000
    502       9.2404      0.00000
    503       9.2684      0.00000
    504       9.2899      0.00000
    505       9.3469      0.00000
    506       9.3782      0.00000
    507       9.4234      0.00000
    508       9.4879      0.00000
    509       9.4981      0.00000
    510       9.5184      0.00000
    511       9.5440      0.00000
    512       9.5619      0.00000
    513       9.6295      0.00000
    514       9.6807      0.00000
    515       9.6931      0.00000
    516       9.7613      0.00000
    517       9.7764      0.00000
    518       9.8142      0.00000
    519       9.8368      0.00000
    520       9.8501      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
-79.712  16.849 -16.793   0.030  -0.124  -0.024   0.026  -0.108
 16.849   3.727  -6.524  -0.006   0.021   0.006  -0.005   0.018
-16.793  -6.524  15.653   0.012  -0.017  -0.007   0.007  -0.008
  0.030  -0.006   0.012 -75.704  -0.120   0.305 -65.972  -0.102
 -0.124   0.021  -0.017  -0.120 -76.149   0.007  -0.102 -66.331
 -0.024   0.006  -0.007   0.305   0.007 -75.862   0.257   0.008
  0.026  -0.005   0.007 -65.972  -0.102   0.257 -57.542  -0.087
 -0.108   0.018  -0.008  -0.102 -66.331   0.008  -0.087 -57.834
 -0.020   0.005  -0.006   0.257   0.008 -66.105   0.218   0.009
  0.021  -0.002  -0.004   7.042  -0.055   0.159   3.726  -0.048
 -0.071   0.005  -0.021  -0.055   6.689  -0.015  -0.048   3.382
 -0.016  -0.001  -0.010   0.159  -0.015   6.955   0.144  -0.019
  0.327  -0.068   0.052  -0.014  -0.004   0.016  -0.011  -0.006
 -0.130   0.023  -0.024  -0.099   0.031  -0.004  -0.085   0.028
 -0.218   0.082  -0.077  -0.004  -0.123  -0.001  -0.002  -0.109
  0.010   0.007   0.001  -0.004  -0.031  -0.099  -0.006  -0.028
 -0.085   0.019  -0.013  -0.022  -0.000  -0.014  -0.019   0.000
 -0.319   0.037   0.021   0.016  -0.007  -0.021   0.013  -0.004
  0.117  -0.015   0.012   0.080  -0.016  -0.007   0.070  -0.015
  0.287  -0.046  -0.145   0.012   0.080  -0.012   0.010   0.073
  0.016  -0.001  -0.052  -0.007   0.012   0.085  -0.004   0.012
  0.086  -0.009  -0.012   0.015   0.002   0.017   0.014   0.002
  0.289   0.017   0.059  -0.016   0.013   0.024  -0.015   0.014
 -0.096   0.004  -0.030  -0.049   0.005   0.013  -0.042   0.002
 -0.319  -0.054  -0.005  -0.017  -0.023   0.021  -0.017  -0.017
 -0.035  -0.020   0.019   0.013   0.005  -0.054   0.014   0.007
 -0.080  -0.007  -0.014  -0.011  -0.003  -0.016  -0.008  -0.003
 -0.004  -0.000   0.012  -0.004   0.007   0.015  -0.004   0.006
 -0.010  -0.000   0.029  -0.003   0.023   0.008  -0.004   0.021
  0.008   0.000  -0.021   0.006  -0.029   0.004  -0.000  -0.024
 -0.009   0.001   0.029  -0.011   0.025   0.017  -0.009   0.015
 -0.011   0.000   0.031   0.004   0.034   0.012   0.003   0.027
  0.002   0.000  -0.006   0.009   0.000  -0.002   0.008  -0.001
  0.000   0.000  -0.000  -0.011   0.001  -0.003  -0.012   0.001
  0.005   0.005   0.003   0.039  -0.039  -0.130   0.032  -0.033
  0.011   0.011   0.009   0.041  -0.167  -0.038   0.032  -0.138
 -0.013  -0.008  -0.002   0.096   0.167  -0.014   0.069   0.141
  0.013   0.008  -0.012   0.056   0.032  -0.110   0.048   0.013
  0.019   0.011  -0.004  -0.014  -0.153   0.061  -0.013  -0.133
 -0.001  -0.002  -0.004  -0.057   0.015   0.033  -0.048   0.012
  0.000  -0.000  -0.001   0.105  -0.003   0.031   0.085  -0.003
 pseudopotential strength for first ion, spin component:           2
-79.689  16.681 -16.671   0.021  -0.121  -0.011   0.019  -0.106
 16.681   3.728  -6.575  -0.002   0.018  -0.000  -0.002   0.015
-16.671  -6.575  15.585   0.003  -0.020   0.003  -0.000  -0.008
  0.021  -0.002   0.003 -75.308  -0.011   0.008 -65.634  -0.010
 -0.121   0.018  -0.020  -0.011 -75.257  -0.001  -0.010 -65.569
 -0.011  -0.000   0.003   0.008  -0.001 -75.306   0.001   0.004
  0.019  -0.002  -0.000 -65.634  -0.010   0.001 -57.255  -0.010
 -0.106   0.015  -0.008  -0.010 -65.569   0.004  -0.010 -57.184
 -0.010  -0.001   0.002   0.001   0.004 -65.628  -0.003   0.007
  0.008  -0.004  -0.001   7.344  -0.004   0.057   3.984  -0.002
 -0.068   0.008   0.000  -0.004   7.187  -0.030  -0.002   3.802
  0.000   0.002  -0.010   0.057  -0.030   7.307   0.062  -0.036
 -0.007  -0.024   0.018  -0.006  -0.011   0.008  -0.006  -0.010
 -0.008  -0.003   0.001  -0.091   0.023  -0.011  -0.079   0.021
  0.051   0.036  -0.033  -0.003  -0.132  -0.006  -0.002  -0.116
  0.003   0.018  -0.011  -0.011  -0.022  -0.085  -0.010  -0.022
  0.006   0.009  -0.006  -0.020   0.003  -0.006  -0.018   0.002
 -0.050   0.020   0.120   0.005   0.002  -0.010   0.004   0.003
  0.007  -0.003  -0.010   0.069  -0.006   0.002   0.062  -0.007
  0.060  -0.029  -0.230   0.009   0.090  -0.005   0.007   0.081
  0.033  -0.008  -0.070   0.002   0.002   0.066   0.003   0.004
  0.015  -0.006  -0.041   0.012  -0.001   0.005   0.012  -0.001
  0.092   0.034  -0.067  -0.001   0.003   0.009  -0.001   0.005
 -0.007   0.005   0.020  -0.038  -0.009   0.003  -0.031  -0.010
 -0.142  -0.063   0.100  -0.013  -0.040   0.011  -0.013  -0.032
 -0.055  -0.027   0.012   0.003   0.018  -0.036   0.005   0.019
 -0.030  -0.013   0.020  -0.005   0.001  -0.001  -0.003   0.000
 -0.003   0.000   0.010   0.011  -0.021  -0.017   0.007  -0.016
 -0.007   0.001   0.023   0.035  -0.049  -0.048   0.026  -0.034
  0.007  -0.001  -0.023   0.042   0.056  -0.023   0.026   0.041
 -0.007   0.002   0.021   0.051   0.027  -0.067   0.040   0.014
 -0.010   0.001   0.032  -0.023  -0.058   0.031  -0.019  -0.045
  0.001  -0.000  -0.004  -0.004   0.001   0.032  -0.002  -0.000
 -0.000   0.000   0.000   0.002  -0.001   0.004  -0.002  -0.001
  0.006   0.003   0.001  -0.026   0.068   0.017  -0.025   0.062
  0.013   0.006   0.005  -0.089   0.131   0.154  -0.086   0.122
 -0.012  -0.008   0.004  -0.071  -0.189   0.090  -0.075  -0.169
  0.015   0.002  -0.002  -0.169  -0.018   0.201  -0.154  -0.024
  0.018   0.010  -0.006   0.090   0.221  -0.042   0.080   0.196
 -0.002  -0.001  -0.003   0.013   0.009  -0.082   0.010   0.007
 -0.000   0.000   0.001   0.037   0.003   0.004   0.027   0.003
 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  -0.000   0.000   0.001  -0.000  -0.002  -0.001
 -0.005   0.950   0.002  -0.077   0.309   0.038   0.084  -0.332  -0.041  -0.002   0.009   0.001   0.123   0.027  -0.307  -0.120
  0.005   0.002   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.002   0.000
 -0.000  -0.077  -0.000   2.600   0.036  -0.338  -0.643  -0.037   0.358   0.020   0.001  -0.009   0.021  -0.018   0.039  -0.054
 -0.001   0.309   0.000   0.036   4.607   0.235  -0.038  -2.795  -0.252   0.001   0.071   0.005  -0.071   0.087  -0.056  -0.104
  0.000   0.038   0.000  -0.338   0.235   2.795   0.358  -0.252  -0.849  -0.009   0.005   0.025  -0.046  -0.040  -0.057   0.000
  0.000   0.084   0.000  -0.643  -0.038   0.358   0.692   0.039  -0.379  -0.018  -0.001   0.010  -0.023   0.020  -0.042   0.059
  0.001  -0.332  -0.001  -0.037  -2.795  -0.252   0.039   2.998   0.270  -0.001  -0.074  -0.006   0.077  -0.095   0.062   0.114
 -0.000  -0.041  -0.000   0.358  -0.252  -0.849  -0.379   0.270   0.909   0.010  -0.006  -0.024   0.050   0.043   0.062   0.000
 -0.000  -0.002   0.000   0.020   0.001  -0.009  -0.018  -0.001   0.010   0.000   0.000  -0.000   0.001  -0.001   0.002  -0.002
 -0.000   0.009   0.000   0.001   0.071   0.005  -0.001  -0.074  -0.006   0.000   0.002   0.000  -0.003   0.003  -0.004  -0.004
  0.000   0.001   0.000  -0.009   0.005   0.025   0.010  -0.006  -0.024  -0.000   0.000   0.001  -0.002  -0.002  -0.003  -0.000
  0.001   0.123  -0.000   0.021  -0.071  -0.046  -0.023   0.077   0.050   0.001  -0.003  -0.002   2.000  -0.051  -0.031   0.065
 -0.000   0.027   0.000  -0.018   0.087  -0.040   0.020  -0.095   0.043  -0.001   0.003  -0.002  -0.051   1.893  -0.141   0.153
 -0.002  -0.307   0.002   0.039  -0.056  -0.057  -0.042   0.062   0.062   0.002  -0.004  -0.003  -0.031  -0.141   1.818   0.131
 -0.001  -0.120   0.000  -0.054  -0.104   0.000   0.059   0.114   0.000  -0.002  -0.004  -0.000   0.065   0.153   0.131   1.856
 -0.000  -0.050   0.000  -0.017   0.008   0.020   0.018  -0.009  -0.022  -0.001   0.000   0.001   0.018   0.039   0.029  -0.045
  0.002  -0.028  -0.000  -0.012   0.036   0.022   0.013  -0.039  -0.024  -0.000   0.001   0.001  -0.038   0.002  -0.004  -0.005
 -0.000  -0.000   0.000  -0.018  -0.052   0.036   0.019   0.057  -0.039  -0.000  -0.001   0.001   0.002  -0.041   0.011  -0.007
 -0.002   0.129   0.001  -0.035   0.116   0.058   0.038  -0.127  -0.062  -0.001   0.003   0.002  -0.006   0.011  -0.009  -0.002
 -0.000   0.032   0.000   0.037   0.069  -0.032  -0.040  -0.075   0.034   0.001   0.002  -0.001  -0.006  -0.006  -0.002  -0.038
 -0.001   0.010   0.000   0.013  -0.004  -0.016  -0.015   0.005   0.017   0.000  -0.000  -0.000  -0.001  -0.002   0.001   0.002
 -0.000  -0.004  -0.000  -0.002   0.004   0.003   0.002  -0.005  -0.003  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.003  -0.007   0.004   0.003   0.007  -0.005  -0.000  -0.000   0.000   0.000   0.001   0.001  -0.001
  0.000   0.016   0.000  -0.004   0.014   0.007   0.005  -0.016  -0.008  -0.000   0.000   0.000  -0.000   0.001   0.006  -0.000
 -0.000   0.004   0.000   0.005   0.009  -0.004  -0.005  -0.010   0.004   0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.002
  0.000   0.001   0.000   0.002  -0.001  -0.002  -0.002   0.001   0.002   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.005  -0.000  -0.013   0.009   0.025   0.011  -0.008  -0.017  -0.000   0.000   0.000   0.000   0.001  -0.001  -0.000
  0.002  -0.014  -0.000  -0.018   0.044   0.014   0.015  -0.037  -0.013  -0.000   0.001   0.000   0.003   0.002  -0.002   0.002
 -0.002   0.017   0.000  -0.056  -0.025   0.015   0.045   0.020  -0.016  -0.001  -0.001   0.000   0.001   0.004   0.004   0.004
  0.002  -0.045  -0.000  -0.014  -0.139   0.018   0.013   0.136  -0.013  -0.000  -0.003   0.000   0.001  -0.003  -0.008  -0.001
  0.002  -0.028  -0.000   0.015  -0.023  -0.057  -0.016   0.027   0.049   0.000  -0.001  -0.001   0.001   0.002  -0.005   0.002
 -0.000   0.001  -0.000   0.010  -0.013  -0.022  -0.009   0.012   0.019   0.000  -0.000  -0.001  -0.000   0.001  -0.000   0.002
 -0.000   0.001   0.000  -0.014  -0.002  -0.004   0.006   0.002   0.001  -0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.001
  0.000  -0.000  -0.000  -0.002   0.001   0.005   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.002   0.006   0.000   0.001  -0.003  -0.001  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.007  -0.003   0.000   0.002   0.002  -0.001  -0.000  -0.000   0.000   0.000  -0.002   0.001   0.000
  0.000  -0.002  -0.000  -0.001  -0.013   0.002   0.001   0.009  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.003  -0.000
  0.000  -0.001  -0.000   0.000  -0.001  -0.007  -0.001   0.001   0.003   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.002
 -0.000   0.000  -0.000   0.001  -0.002  -0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.004  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.001   0.000  -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
 -0.001   0.003  -0.001  -0.011   0.008   0.017   0.012  -0.009  -0.019  -0.000   0.000   0.001  -0.024  -0.035  -0.031   0.041
  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  -0.011   0.000   0.008  -0.005  -0.007  -0.003   0.007   0.006   0.001  -0.000  -0.001   0.013   0.028   0.024  -0.027
  0.001   0.008  -0.000  -0.005   0.012   0.008   0.007  -0.004  -0.011  -0.000   0.002   0.000  -0.010  -0.028  -0.028   0.029
  0.001   0.017  -0.000  -0.007   0.008   0.016   0.006  -0.011  -0.012  -0.000   0.000   0.001  -0.019  -0.039  -0.040   0.048
  0.000   0.012  -0.000  -0.003   0.007   0.006  -0.002  -0.010  -0.005  -0.000   0.000   0.000  -0.014  -0.031  -0.027   0.030
 -0.001  -0.009   0.000   0.007  -0.004  -0.011  -0.010  -0.006   0.014   0.000  -0.001  -0.000   0.011   0.030   0.031  -0.032
 -0.001  -0.019   0.000   0.006  -0.011  -0.012  -0.005   0.014   0.007   0.000  -0.000  -0.000   0.021   0.043   0.044  -0.052
 -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   0.001  -0.001
 -0.000   0.000  -0.000  -0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.001   0.001
  0.000   0.001  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.002
 -0.000  -0.024   0.000   0.013  -0.010  -0.019  -0.014   0.011   0.021   0.000  -0.000  -0.001   0.023   0.053   0.049  -0.060
 -0.000  -0.035   0.000   0.028  -0.028  -0.039  -0.031   0.030   0.043   0.001  -0.001  -0.001   0.053   0.142   0.140  -0.156
 -0.000  -0.031   0.000   0.024  -0.028  -0.040  -0.027   0.031   0.044   0.001  -0.001  -0.001   0.049   0.140   0.141  -0.153
  0.000   0.041  -0.000  -0.027   0.029   0.048   0.030  -0.032  -0.052  -0.001   0.001   0.002  -0.060  -0.156  -0.153   0.172
  0.000   0.014  -0.000  -0.005   0.007   0.015   0.005  -0.008  -0.017  -0.000   0.000   0.001  -0.016  -0.040  -0.039   0.045
  0.001   0.000   0.000  -0.001   0.000   0.002   0.001  -0.000  -0.002  -0.000   0.000   0.000  -0.008  -0.006  -0.004   0.008
 -0.000   0.004  -0.000  -0.004   0.002   0.005   0.004  -0.002  -0.006  -0.000   0.000   0.000  -0.006  -0.022  -0.018   0.019
 -0.001   0.005  -0.000  -0.004   0.002   0.006   0.004  -0.002  -0.006  -0.000   0.000   0.000  -0.004  -0.019  -0.022   0.021
  0.000  -0.004  -0.000   0.004  -0.002  -0.006  -0.004   0.002   0.006   0.000  -0.000  -0.000   0.008   0.019   0.020  -0.025
 -0.000  -0.001  -0.000   0.001  -0.000  -0.002  -0.001   0.000   0.002   0.000  -0.000  -0.000   0.002   0.005   0.004  -0.005
 -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  -0.001   0.001
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.001  -0.001
  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   0.001   0.000  -0.001   0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002  -0.002  -0.002   0.002
  0.001   0.000   0.000   0.001   0.002  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.002  -0.001  -0.000   0.001
 -0.000  -0.000  -0.000  -0.002  -0.002  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000
  0.001   0.000   0.000   0.001  -0.002  -0.001  -0.001  -0.001   0.002   0.000  -0.000  -0.000  -0.001   0.001   0.001  -0.001
  0.000   0.000   0.000  -0.000   0.001  -0.002   0.001   0.002  -0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.001   0.000
 -0.000  -0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.002
 -0.000   0.000  -0.000  -0.002  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.000   0.000   0.000  -0.001   0.001   0.002  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.001   0.003   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  -0.002  -0.003   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.001  -0.001   0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.001   0.003  -0.002   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   0.000   0.000  -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


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2671: real time      0.2678
    STRESS:  cpu time      2.7444: real time      2.7514
    FORCOR:  cpu time      0.4274: real time      0.4287
    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  1022.67481  1022.67481  1022.67481
  Ewald     602.48923 -2561.11932 -4437.40563 -1378.70596   356.67433 -1579.61330
  Hartree 23447.50102 20861.30787 19026.28934 -1269.62177   269.88755 -1661.37630
  E(xc)   -4577.14366 -4576.94248 -4575.63461     0.10840     0.15467    -0.35529
  Local  -39468.06207-33730.14640-29998.61295  2643.62173  -624.99463  3251.30240
  n-local   460.99187   446.97423   433.76437     0.24754    -0.84100     2.52137
  augment  3755.78373  3758.39131  3752.02307     3.72191    -0.84206    -2.44317
  Kinetic 14755.79203 14778.84567 14776.66134     0.66456    -0.04461   -10.02444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02697    -0.01429    -0.24026     0.03641    -0.00575     0.01127
  in kB       0.01930    -0.01023    -0.17198     0.02606    -0.00411     0.00807
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2238.29
      direct lattice vectors                 reciprocal lattice vectors
    13.883842410  0.119937030  0.158863075     0.071673935  0.042060141 -0.000970537
    -6.832033956 11.641401165 -0.040992446    -0.000736166  0.085467613 -0.000188293
     0.167938234  0.031806434 13.780593343    -0.000828449 -0.000230634  0.072576444

  length of vectors
    13.885269260 13.498169855 13.781653304     0.083109267  0.085470991  0.072581539


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.837E+03 0.361E+03 0.148E+03   -.838E+03 -.360E+03 -.158E+03   0.782E+00 -.917E+00 0.104E+02
   0.288E+03 0.538E+01 0.304E+03   -.286E+03 -.974E+00 -.298E+03   -.176E+01 -.440E+01 -.595E+01
   0.338E+02 -.297E+03 -.257E+03   -.326E+02 0.307E+03 0.265E+03   -.128E+01 -.943E+01 -.796E+01
   -.189E+03 -.284E+03 0.182E+03   0.189E+03 0.285E+03 -.182E+03   -.481E-03 -.838E+00 -.250E+00
   -.392E+03 0.183E+03 -.104E+04   0.400E+03 -.186E+03 0.108E+04   -.842E+01 0.235E+01 -.337E+02
   -.323E+02 -.262E+03 -.245E+03   0.305E+02 0.262E+03 0.246E+03   0.183E+01 0.479E+00 -.103E+01
   0.317E+03 0.581E+02 -.267E+03   -.309E+03 -.665E+02 0.264E+03   -.850E+01 0.840E+01 0.263E+01
   0.545E+00 0.315E+03 0.303E+03   -.987E+01 -.309E+03 -.295E+03   0.933E+01 -.542E+01 -.828E+01
   -.299E+02 0.378E+03 0.254E+03   0.303E+02 -.378E+03 -.253E+03   -.424E+00 -.841E+00 -.890E+00
   -.240E+03 -.134E+03 0.121E+03   0.241E+03 0.127E+03 -.124E+03   -.942E+00 0.744E+01 0.287E+01
   0.183E+02 0.279E+03 0.246E+03   -.103E+02 -.282E+03 -.240E+03   -.794E+01 0.305E+01 -.536E+01
   -.279E+03 0.326E+02 -.326E+03   0.277E+03 -.359E+02 0.321E+03   0.238E+01 0.329E+01 0.487E+01
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 -----------------------------------------------------------------------------------------------
   -.207E+02 -.132E+02 -.158E+02   -.206E-12 -.441E-12 0.122E-11   0.205E+02 0.132E+02 0.159E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.36086      3.42907      5.67705        -0.015951     -0.004020     -0.020088
     -1.22958      2.64713     11.99474        -0.003448      0.005518      0.003982
     -1.52367      2.75726      1.31175        -0.006274      0.001832     -0.014147
      3.30578      7.74603      7.80047        -0.029055      0.005193      0.019385
      4.74925      3.81637      8.13733         0.006394      0.000931      0.008507
     -1.19585     10.41797     10.65230         0.016168     -0.006159     -0.007008
      5.26362      9.25329      1.71565        -0.003282     -0.003980     -0.024987
      8.41222      1.51027      3.07032         0.003216     -0.007954      0.005850
      8.71764      8.97968     12.61067         0.018703     -0.016412      0.013730
     -3.68963     11.49196     12.45373        -0.010675      0.012534      0.001816
      5.62951      8.93320     12.42790         0.017848     -0.010338     -0.005713
      8.40747      9.22918      1.77413        -0.009918     -0.000763     -0.012521
      1.46696      2.65673      1.47661         0.005328      0.002796      0.002778
     -1.16932      5.20369      7.44502         0.006157     -0.000092      0.003855
      9.92934      4.19074      3.16780         0.001910     -0.000722      0.000302
      5.46451      1.53516      2.90503         0.006627      0.005415      0.000962
      1.64633      5.21963     10.98829        -0.003538      0.000535     -0.012251
      8.76004      1.27762      6.05126         0.003979     -0.006349      0.000515
     -1.21430     10.50064      7.59174        -0.005900      0.013012      0.003620
      5.35067      6.66596      3.33192        -0.026936      0.006153     -0.007578
      1.79281     10.50604     10.82937        -0.004474      0.003142     -0.003842
     -2.75207      7.83821     10.52363         0.000121      0.000486      0.001120
      8.73612      6.44449      6.37706         0.008207     -0.002021      0.000103
     -1.36728      5.17935     10.67108         0.027197     -0.026219     -0.013581
      5.73034      1.52946      6.12937        -0.001100     -0.009063     -0.003071
      5.70997      6.46845      6.59694         0.004218     -0.011288      0.007775
     -2.79237      7.77679      7.38743        -0.010351     -0.015399     -0.009051
      3.71043      4.01330      2.66789        -0.027281     -0.028886      0.005768
      3.25809      7.80373     10.97309        -0.009749      0.001218      0.001040
     10.41093      3.96646      6.24620         0.008725      0.008243     -0.011180
      3.06638      0.12449      1.78609         0.003389     -0.000811      0.012325
      1.85320      5.14385      7.75644        -0.043516      0.021756     -0.000981
      1.85941     10.31411      7.61145         0.037396      0.016974      0.018076
      1.70396      2.41462     12.05651         0.029659     -0.032982     -0.036803
      8.34026      6.61123      3.23819        -0.018553      0.002221     -0.002827
      4.24230     11.72059     12.14768         0.048252     -0.037572      0.017879
     10.81830      0.29641      1.43054         0.018578      0.001798     -0.015031
     12.05086      1.19855      1.43691        -0.001295     -0.000444     -0.014349
     -1.32390      8.80093     10.45602        -0.003122     -0.003519      0.002587
     -0.03089      5.32580     11.41291        -0.019722     -0.003784     -0.007556
     -1.71347      6.76223      6.92201        -0.010261      0.008372     -0.005353
      2.44941      6.48376      7.19881        -0.006312      0.000280      0.004588
      7.14558      1.79112      6.62996        -0.002929      0.010348      0.005488
      5.20425     10.60935     11.87569        -0.035869      0.022991      0.011889
      6.76185      9.78124      1.80945         0.006119     -0.006662     -0.011325
     -5.07238     10.47920     12.61402         0.009887      0.030531      0.007693
      8.62581      3.07587      3.27661         0.007675      0.003572      0.006719
      5.21494      5.07285      7.04185         0.020956      0.030580     -0.014619
      4.85879      3.07318      2.29838         0.003612      0.013805      0.000053
      2.46656      8.99852     11.43998         0.006036      0.001401      0.009154
      0.45053     10.01064      7.15633        -0.033620     -0.007906     -0.007985
      9.43051      4.93669      6.93876         0.010564      0.000345     -0.005347
      0.25390      2.31265     11.40847         0.020079     -0.009679     -0.006808
      2.06103      1.20678      2.22240        -0.003399     -0.005583     -0.011617
      6.93496      6.28715      2.70092        -0.012705      0.007848      0.007681
     11.13450      3.59447      2.11475         0.002265      0.002074     -0.014767
     -2.36065     10.95390     11.58627        -0.000517     -0.009451      0.001276
     -1.92400      3.75223     11.02606         0.004412     -0.015923     -0.006911
     -2.11712      3.90900      6.81091        -0.000978     -0.008633     -0.008151
      4.85045      7.53684      7.37023         0.023713     -0.003481      0.015635
      5.22044      0.15494      6.48632         0.014142      0.013722     -0.006821
      4.71610      7.89034     11.31652        -0.007428     -0.014228     -0.003224
      4.83385      8.21379      2.84659        -0.009767      0.003939      0.009301
      4.32200      0.25946      2.65479        -0.009632     -0.007696     -0.012861
     -4.04379      7.62057      6.51190         0.012924      0.004626      0.010240
      2.29416      3.73882     11.57767         0.009300     -0.011037      0.001965
      2.62216      3.98588      1.59160         0.001522     -0.002948     -0.002337
      2.97828     11.71530     11.34218        -0.025684     -0.002628     -0.018816
      8.65235      8.08861      3.10339        -0.010012     -0.016406      0.001632
      2.44778     11.55128      6.98149        -0.002415     -0.001084      0.013941
      2.87773      4.01732      7.44874         0.014951     -0.018665     -0.004256
     -4.10351      8.32854     11.39074         0.008365     -0.001335     -0.003866
      9.60202      0.96832      1.98784        -0.005025      0.010192      0.006840
     -0.12886      2.98061      2.01465         0.011244      0.001203     -0.006543
      0.22872     10.79924     11.32259        -0.003451     -0.001430      0.004382
     -2.35774      6.19718     11.12463        -0.019198      0.016684      0.001848
      0.55059      4.90097      7.03588         0.027859      0.009804      0.013228
      2.75974      9.09757      7.12609         0.019813     -0.000962      0.004813
      4.76806      2.59880      6.84834         0.001180     -0.014078      0.001932
      7.24157      8.58383     12.10918        -0.058211     -0.006994      0.010174
      4.27179     10.62206      2.06311         0.006968      0.005511     -0.003110
      2.54000      1.27446     11.57029        -0.015867      0.034908      0.014664
      9.38585      5.73987      2.55296        -0.019085     -0.006212     -0.003581
      7.12401      6.69634      7.07050        -0.018738     -0.002864      0.001744
      7.03453      1.14940      2.36488        -0.003957      0.001544     -0.006520
     -2.25397      9.17917      7.16874         0.009466      0.013833     -0.003561
      2.63922      6.52701     11.50517        -0.011527      0.001367      0.008185
      4.21920      5.43014      2.86138        -0.005681      0.028403      0.011935
     11.75277      1.43345     11.94633         0.023955      0.002826      0.003615
     -4.35643     10.39527      1.98398         0.009331      0.002712     -0.005762
      9.88865      2.54463      6.39150         0.004583     -0.001770     -0.008049
     -1.27294      3.13975     13.49303         0.009497      0.002554     -0.007589
     -1.26181     11.10176      9.17003         0.004073     -0.006840     -0.001084
     -1.12787      5.16774      9.17572        -0.000864      0.005280      0.013293
      3.16168      7.73128      9.39398        -0.010863      0.005190     -0.013535
      5.55111      1.83978      4.66491         0.005887     -0.001193      0.017992
      4.82573      8.81942      0.23675         0.003726     -0.006323      0.033981
      3.44835      0.36590      0.32393         0.005116     -0.009293     -0.011543
     10.62286      4.36636      4.79344         0.007056      0.000416     -0.001580
      5.44374      6.62057      5.12784        -0.005794      0.021717      0.007406
     -3.17975      7.49040      8.82682         0.002182     -0.000370     -0.003528
      1.73494      5.25400      9.24520         0.000546      0.006397      0.010089
      3.01651      3.48659      3.94815         0.004786      0.000434      0.005941
      3.77045     11.69331     13.65831        -0.003408     -0.001132     -0.000789
      8.80837      8.37187      0.32590         0.002777     -0.002043      0.031067
      8.67205      0.72159      4.44128        -0.006141     -0.003276     -0.004047
      2.02248     10.36277      9.10781         0.002961      0.001407     -0.010986
      1.48107      2.40049     13.54198         0.004081     -0.000530      0.018095
      8.33736      6.23794      4.72772        -0.002204      0.000857     -0.001020
 -----------------------------------------------------------------------------------
    total drift:                               -0.226906      0.006731      0.191339


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.36818238 eV

  energy  without entropy=    -1003.34456304  energy(sigma->0) =    -1003.35637271
 


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


    POTLOK:  cpu time      2.2680: real time      2.2734


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


 stress matrix after NEB project (eV)
      0.02697      0.03417      0.01127
      0.03641     -0.01429     -0.00721
      0.01359     -0.00575     -0.24026
  FORCES: max atom, RMS     0.063715    0.022349
  FORCE total and by dimension    0.233327    0.058211
  Stress total and by dimension    0.248082    0.240256


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


    WAVPRE:  cpu time     11.8164: real time     14.2536
    FEWALD:  cpu time      0.0019: real time      0.0020
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      44901.94 KBytes
  max/ min on nodes  :       1707.64       1010.26

    ORTHCH:  cpu time      0.1627: real time      0.1631
    POTLOK:  cpu time      2.2794: real time      2.2864
    EDDIAG:  cpu time      0.4840: real time      0.4854
     LOOP+:  cpu time    437.1352: real time    440.9168


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




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


    TRIAL :  cpu time      2.7269: real time      2.7347
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7368: real time      2.7447

 eigenvalue-minimisations  :  3010
 total energy-change (2. order) : 0.6591909E-02  (-0.8988169E-01)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0142934 magnetization       0.5184478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.77783351
  Ewald energy   TEWEN  =     -6396.98208910
  -Hartree energ DENC   =    -63336.06678903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.36020878
  PAW double counting   =     84632.08189721   -92067.90227698
  entropy T*S    EENTRO =        -0.02460650
  eigenvalues    EBANDS =    -21641.88260377
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36158429 eV

  energy without entropy =    -1003.33697779  energy(sigma->0) =    -1003.34928104


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




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


    TRIAL :  cpu time      3.2310: real time      3.2444
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.2325: real time      3.2463

 eigenvalue-minimisations  :  3650
 total energy-change (2. order) :-0.4849804E-02  (-0.4849804E-02)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0142934 magnetization       0.5184478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.77783351
  Ewald energy   TEWEN  =     -6396.98208910
  -Hartree energ DENC   =    -63336.06678903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.36020878
  PAW double counting   =     84632.08189721   -92067.90227698
  entropy T*S    EENTRO =        -0.02460590
  eigenvalues    EBANDS =    -21641.88745418
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36643409 eV

  energy without entropy =    -1003.34182819  energy(sigma->0) =    -1003.35413114


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




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


    TRIAL :  cpu time      3.3356: real time      3.3435
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3373: real time      3.3455

 eigenvalue-minimisations  :  3900
 total energy-change (2. order) :-0.2377853E-03  (-0.2377834E-03)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0142934 magnetization       0.5184478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.77783351
  Ewald energy   TEWEN  =     -6396.98208910
  -Hartree energ DENC   =    -63336.06678903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.36020878
  PAW double counting   =     84632.08189721   -92067.90227698
  entropy T*S    EENTRO =        -0.02460584
  eigenvalues    EBANDS =    -21641.88769202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36667188 eV

  energy without entropy =    -1003.34206603  energy(sigma->0) =    -1003.35436895


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




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


    TRIAL :  cpu time      3.2236: real time      3.2313
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.2255: real time      3.2335

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.1788077E-04  (-0.1788360E-04)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0142934 magnetization       0.5184478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.77783351
  Ewald energy   TEWEN  =     -6396.98208910
  -Hartree energ DENC   =    -63336.06678903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.36020878
  PAW double counting   =     84632.08189721   -92067.90227698
  entropy T*S    EENTRO =        -0.02460583
  eigenvalues    EBANDS =    -21641.88770991
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36668976 eV

  energy without entropy =    -1003.34208392  energy(sigma->0) =    -1003.35438684


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




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


    TRIAL :  cpu time      2.2079: real time      2.2132
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      2.3485: real time      2.3546

 eigenvalue-minimisations  :  2060
 total energy-change (2. order) :-0.1747874E-05  (-0.1746749E-05)
 number of electron     771.0000016 magnetization       1.0000005
 augmentation part      164.0253670 magnetization       0.5093562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.77783351
  Ewald energy   TEWEN  =     -6396.98208910
  -Hartree energ DENC   =    -63336.06678903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.36020878
  PAW double counting   =     84632.08189721   -92067.90227698
  entropy T*S    EENTRO =        -0.02460583
  eigenvalues    EBANDS =    -21641.88771166
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36669150 eV

  energy without entropy =    -1003.34208567  energy(sigma->0) =    -1003.35438859


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




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


    POTLOK:  cpu time      0.4651: real time      0.4662
    SETDIJ:  cpu time      1.7568: real time      1.7610
    TRIAL :  cpu time      1.7779: real time      1.7824
    CORREC:  cpu time      3.1088: real time      3.1165
    CHARGE:  cpu time      0.1356: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      7.2454: real time      7.2633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8367336E-02  (-0.5242775E-02)
 number of electron     771.0000016 magnetization       1.0000005
 augmentation part      164.0107275 magnetization       0.5149530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.77783351
  Ewald energy   TEWEN  =     -6396.98208910
  -Hartree energ DENC   =    -63336.48599556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.22965415
  PAW double counting   =     84649.48108958   -92086.11732637
  entropy T*S    EENTRO =        -0.02396772
  eigenvalues    EBANDS =    -21640.51372614
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.35832417 eV

  energy without entropy =    -1003.33435645  energy(sigma->0) =    -1003.34634031


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




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


    POTLOK:  cpu time      0.4324: real time      0.4334
    SETDIJ:  cpu time      1.8410: real time      1.8454
    TRIAL :  cpu time      1.9081: real time      1.9129
    CORREC:  cpu time      3.2074: real time      3.2153
    CHARGE:  cpu time      0.1355: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      7.5256: real time      7.5441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4830592E-02  (-0.1584922E-02)
 number of electron     771.0000016 magnetization       1.0000005
 augmentation part      164.0173464 magnetization       0.5185564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.77783351
  Ewald energy   TEWEN  =     -6396.98208910
  -Hartree energ DENC   =    -63332.02155570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.12057890
  PAW double counting   =     84643.30601900   -92078.63366364
  entropy T*S    EENTRO =        -0.02359258
  eigenvalues    EBANDS =    -21646.18315161
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36315476 eV

  energy without entropy =    -1003.33956218  energy(sigma->0) =    -1003.35135847


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




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


    POTLOK:  cpu time      0.4209: real time      0.4219
    SETDIJ:  cpu time      1.8496: real time      1.8540
    TRIAL :  cpu time      1.8874: real time      1.8924
    CORREC:  cpu time      3.2260: real time      3.2339
    CHARGE:  cpu time      0.1350: real time      0.1353
    --------------------------------------------
      LOOP:  cpu time      7.5201: real time      7.5388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1579816E-02  (-0.2231196E-03)
 number of electron     771.0000016 magnetization       1.0000005
 augmentation part      164.0180450 magnetization       0.5196741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.77783351
  Ewald energy   TEWEN  =     -6396.98208910
  -Hartree energ DENC   =    -63332.26433740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.16810386
  PAW double counting   =     84642.23604953   -92078.31765676
  entropy T*S    EENTRO =        -0.02360345
  eigenvalues    EBANDS =    -21645.23588723
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36473458 eV

  energy without entropy =    -1003.34113112  energy(sigma->0) =    -1003.35293285


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




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


    POTLOK:  cpu time      0.4213: real time      0.4223
    SETDIJ:  cpu time      1.8545: real time      1.8589
    TRIAL :  cpu time      1.8357: real time      1.8404
    CORREC:  cpu time      3.1611: real time      3.1689
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.4097: real time      7.4281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2049196E-03  (-0.2188877E-03)
 number of electron     771.0000016 magnetization       1.0000005
 augmentation part      164.0194182 magnetization       0.5201238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.77783351
  Ewald energy   TEWEN  =     -6396.98208910
  -Hartree energ DENC   =    -63332.87700402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.19897117
  PAW double counting   =     84641.56730914   -92077.62628491
  entropy T*S    EENTRO =        -0.02360150
  eigenvalues    EBANDS =    -21644.67691343
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36493950 eV

  energy without entropy =    -1003.34133800  energy(sigma->0) =    -1003.35313875


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




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


    POTLOK:  cpu time      0.4768: real time      0.4779
    SETDIJ:  cpu time      1.8470: real time      1.8514
    TRIAL :  cpu time      1.7676: real time      1.7720
    CORREC:  cpu time      3.1187: real time      3.1263
    CHARGE:  cpu time      0.1348: real time      0.1351
    --------------------------------------------
      LOOP:  cpu time      7.3459: real time      7.3639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2333049E-03  (-0.2188762E-03)
 number of electron     771.0000016 magnetization       1.0000005
 augmentation part      164.0215134 magnetization       0.5193841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.77783351
  Ewald energy   TEWEN  =     -6396.98208910
  -Hartree energ DENC   =    -63333.60705967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.24131694
  PAW double counting   =     84640.42110615   -92076.44764853
  entropy T*S    EENTRO =        -0.02357591
  eigenvalues    EBANDS =    -21644.02187220
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36517280 eV

  energy without entropy =    -1003.34159689  energy(sigma->0) =    -1003.35338485


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




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


    POTLOK:  cpu time      0.4276: real time      0.4286
    SETDIJ:  cpu time      1.8533: real time      1.8577
    TRIAL :  cpu time      1.9642: real time      1.9691
    CORREC:  cpu time      3.2444: real time      3.2524
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.6272: real time      7.6459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2233351E-03  (-0.2924427E-04)
 number of electron     771.0000016 magnetization       1.0000005
 augmentation part      164.0217988 magnetization       0.5189132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.77783351
  Ewald energy   TEWEN  =     -6396.98208910
  -Hartree energ DENC   =    -63334.22496450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.28212214
  PAW double counting   =     84639.20219734   -92075.23843968
  entropy T*S    EENTRO =        -0.02357776
  eigenvalues    EBANDS =    -21643.43532154
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36539614 eV

  energy without entropy =    -1003.34181837  energy(sigma->0) =    -1003.35360725


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




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


    POTLOK:  cpu time      0.4238: real time      0.4248
    SETDIJ:  cpu time      1.8576: real time      1.8620
    TRIAL :  cpu time      1.9208: real time      1.9261
    CORREC:  cpu time      3.1784: real time      3.1862
    CHARGE:  cpu time      0.1351: real time      0.1354
    --------------------------------------------
      LOOP:  cpu time      7.5168: real time      7.5358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2550271E-04  (-0.3329113E-04)
 number of electron     771.0000016 magnetization       1.0000005
 augmentation part      164.0216337 magnetization       0.5183406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.77783351
  Ewald energy   TEWEN  =     -6396.98208910
  -Hartree energ DENC   =    -63334.26129387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.28342090
  PAW double counting   =     84639.14954495   -92075.18465790
  entropy T*S    EENTRO =        -0.02358349
  eigenvalues    EBANDS =    -21643.40144396
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36542164 eV

  energy without entropy =    -1003.34183815  energy(sigma->0) =    -1003.35362989


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




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


    POTLOK:  cpu time      0.4275: real time      0.4286
    SETDIJ:  cpu time      1.8419: real time      1.8463
    TRIAL :  cpu time      1.8566: real time      1.8622
    CORREC:  cpu time      3.2284: real time      3.2364
    CHARGE:  cpu time      0.1402: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.4956: real time      7.5152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3075237E-04  (-0.2904351E-04)
 number of electron     771.0000016 magnetization       1.0000005
 augmentation part      164.0210376 magnetization       0.5183171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.77783351
  Ewald energy   TEWEN  =     -6396.98208910
  -Hartree energ DENC   =    -63334.17762726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.27672639
  PAW double counting   =     84639.22384080   -92075.22921601
  entropy T*S    EENTRO =        -0.02358360
  eigenvalues    EBANDS =    -21643.50817884
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36545239 eV

  energy without entropy =    -1003.34186879  energy(sigma->0) =    -1003.35366059


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




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


    POTLOK:  cpu time      0.4692: real time      0.4703
    SETDIJ:  cpu time      1.8442: real time      1.8486
    TRIAL :  cpu time      1.7755: real time      1.7800
    CORREC:  cpu time      3.1213: real time      3.1290
    CHARGE:  cpu time      0.1352: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time      7.3464: real time      7.3648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2359225E-04  (-0.9453088E-05)
 number of electron     771.0000016 magnetization       1.0000005
 augmentation part      164.0206618 magnetization       0.5186041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.77783351
  Ewald energy   TEWEN  =     -6396.98208910
  -Hartree energ DENC   =    -63334.05687333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.26868656
  PAW double counting   =     84639.33511005   -92075.30943068
  entropy T*S    EENTRO =        -0.02358032
  eigenvalues    EBANDS =    -21643.65197099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36547598 eV

  energy without entropy =    -1003.34189567  energy(sigma->0) =    -1003.35368582


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




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


    POTLOK:  cpu time      0.4252: real time      0.4262
    SETDIJ:  cpu time      1.8846: real time      1.8891
    TRIAL :  cpu time      1.9606: real time      1.9656
    CORREC:  cpu time      3.2305: real time      3.2385
    EDDIAG:  cpu time      0.4740: real time      0.4752
    CHARGE:  cpu time      0.1354: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      8.1111: real time      8.1315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7060124E-05  (-0.7337939E-05)
 number of electron     771.0000016 magnetization       1.0000005
 augmentation part      164.0200362 magnetization       0.5188834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.77783351
  Ewald energy   TEWEN  =     -6396.98208910
  -Hartree energ DENC   =    -63334.03774290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.26771247
  PAW double counting   =     84639.37608969   -92075.35138841
  entropy T*S    EENTRO =        -0.02357640
  eigenvalues    EBANDS =    -21643.66915958
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36548304 eV

  energy without entropy =    -1003.34190664  energy(sigma->0) =    -1003.35369484


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


  average scaling for gradient   0.5875


 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 -90.0838       2 -54.0330       3 -52.6114       4 -54.7653       5 -53.5107
       6 -50.7152       7 -51.8561       8 -51.9692       9 -50.6272      10-104.0705
      11-104.7833      12-104.1769      13-105.0449      14-106.0888      15-104.6072
      16-105.0574      17-106.2210      18-105.4635      19-105.1055      20-105.2765
      21-105.2667      22-104.2175      23-105.6006      24 -85.2341      25 -85.3540
      26 -85.8559      27 -84.4954      28 -84.5108      29 -85.4666      30 -84.6852
      31 -83.9623      32 -86.2496      33 -85.3474      34 -85.0235      35 -84.0820
      36 -85.9887      37 -86.0603      38-126.2649      39-122.8531      40-125.6088
      41-124.9774      42-127.0959      43-125.4877      44-125.6225      45-123.3075
      46-122.9942      47-123.5256      48-126.3995      49-124.7599      50-125.4417
      51-125.2885      52-124.9622      53-126.2047      54-124.3237      55-124.4566
      56-123.8814      57-122.6862      58-126.2057      59-125.0647      60-126.7925
      61-125.2683      62-125.2498      63-123.5855      64-124.3196      65-124.8133
      66-125.4118      67-124.7072      68-125.6543      69-124.2022      70-125.3463
      71-126.8230      72-122.7804      73-126.1169      74-123.9170      75-123.0589
      76-124.9065      77-126.1954      78-126.6055      79-126.6731      80-123.0381
      81-125.9295      82-124.7938      83-124.2612      84-125.6855      85-123.5325
      86-124.7884      87-125.6791      88-124.9184      89-126.8168      90-124.2087
      91-125.0405      92-125.4302      93-123.0216      94-125.5686      95-126.8196
      96-125.3694      97-123.5954      98-124.1772      99-124.7370     100-125.6547
     101-124.4804     102-126.3082     103-125.1534     104-127.1941     105-122.9238
     106-123.7407     107-125.4653     108-125.1486     109-124.6578
 
 
 
 E-fermi :  -1.2795     XC(G=0):  -6.8215     alpha+bet : -6.2836

 Fermi energy:        -1.2795147600

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7170      1.00000
      2    -139.9768      1.00000
      3    -139.4692      1.00000
      4    -138.5454      1.00000
      5    -137.9007      1.00000
      6    -137.7923      1.00000
      7    -136.6490      1.00000
      8    -136.5538      1.00000
      9    -117.9212      1.00000
     10    -107.0433      1.00000
     11    -106.9135      1.00000
     12    -106.4232      1.00000
     13    -106.2872      1.00000
     14    -106.1039      1.00000
     15    -106.0890      1.00000
     16    -105.9285      1.00000
     17    -105.8790      1.00000
     18    -105.8654      1.00000
     19    -105.6055      1.00000
     20    -105.4306      1.00000
     21    -105.0404      1.00000
     22    -105.0014      1.00000
     23    -104.8937      1.00000
     24     -94.9560      1.00000
     25     -94.9405      1.00000
     26     -94.9098      1.00000
     27     -94.2225      1.00000
     28     -94.1904      1.00000
     29     -94.1682      1.00000
     30     -93.7421      1.00000
     31     -93.6964      1.00000
     32     -93.5935      1.00000
     33     -92.8227      1.00000
     34     -92.7572      1.00000
     35     -92.7001      1.00000
     36     -92.1889      1.00000
     37     -92.0860      1.00000
     38     -92.0794      1.00000
     39     -92.0702      1.00000
     40     -91.9711      1.00000
     41     -91.9696      1.00000
     42     -90.8729      1.00000
     43     -90.8618      1.00000
     44     -90.8553      1.00000
     45     -90.7824      1.00000
     46     -90.7677      1.00000
     47     -90.7555      1.00000
     48     -74.1967      1.00000
     49     -73.9824      1.00000
     50     -73.1586      1.00000
     51     -66.8087      1.00000
     52     -66.7600      1.00000
     53     -66.7480      1.00000
     54     -66.6728      1.00000
     55     -66.6327      1.00000
     56     -66.6205      1.00000
     57     -66.1747      1.00000
     58     -66.1493      1.00000
     59     -66.1315      1.00000
     60     -66.0399      1.00000
     61     -66.0232      1.00000
     62     -65.9846      1.00000
     63     -65.8718      1.00000
     64     -65.8493      1.00000
     65     -65.8440      1.00000
     66     -65.8303      1.00000
     67     -65.7926      1.00000
     68     -65.7560      1.00000
     69     -65.6891      1.00000
     70     -65.6674      1.00000
     71     -65.6500      1.00000
     72     -65.6358      1.00000
     73     -65.6142      1.00000
     74     -65.6072      1.00000
     75     -65.5875      1.00000
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     78     -65.3828      1.00000
     79     -65.3387      1.00000
     80     -65.2791      1.00000
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     83     -65.1433      1.00000
     84     -64.8123      1.00000
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     87     -64.7318      1.00000
     88     -64.7164      1.00000
     89     -64.7015      1.00000
     90     -64.6590      1.00000
     91     -64.6284      1.00000
     92     -64.5778      1.00000
     93     -25.8731      1.00000
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     95     -25.1984      1.00000
     96     -24.9808      1.00000
     97     -24.9249      1.00000
     98     -24.7534      1.00000
     99     -24.7472      1.00000
    100     -24.6973      1.00000
    101     -24.4971      1.00000
    102     -23.9609      1.00000
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    104     -23.7967      1.00000
    105     -23.7329      1.00000
    106     -23.6321      1.00000
    107     -23.4780      1.00000
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    109     -23.2670      1.00000
    110     -23.1923      1.00000
    111     -23.0854      1.00000
    112     -23.0197      1.00000
    113     -22.9788      1.00000
    114     -22.9461      1.00000
    115     -22.9128      1.00000
    116     -22.8156      1.00000
    117     -22.7304      1.00000
    118     -22.6949      1.00000
    119     -22.5541      1.00000
    120     -22.4536      1.00000
    121     -22.4253      1.00000
    122     -22.3510      1.00000
    123     -22.2813      1.00000
    124     -22.1669      1.00000
    125     -22.1460      1.00000
    126     -22.1217      1.00000
    127     -22.0758      1.00000
    128     -22.0299      1.00000
    129     -21.9776      1.00000
    130     -21.9480      1.00000
    131     -21.8789      1.00000
    132     -21.8498      1.00000
    133     -21.6858      1.00000
    134     -21.6286      1.00000
    135     -21.5925      1.00000
    136     -21.5200      1.00000
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    138     -21.3918      1.00000
    139     -21.3708      1.00000
    140     -21.3386      1.00000
    141     -21.3235      1.00000
    142     -21.1466      1.00000
    143     -21.0895      1.00000
    144     -20.9992      1.00000
    145     -20.9753      1.00000
    146     -20.8896      1.00000
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    148     -20.7730      1.00000
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    150     -20.6196      1.00000
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    155     -19.8633      1.00000
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    180     -10.9285      1.00000
    181     -10.6036      1.00000
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    183     -10.4247      1.00000
    184     -10.3917      1.00000
    185     -10.3158      1.00000
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    187      -9.9880      1.00000
    188      -9.8956      1.00000
    189      -9.7605      1.00000
    190      -9.6624      1.00000
    191      -9.6098      1.00000
    192      -9.5752      1.00000
    193      -9.5281      1.00000
    194      -9.4731      1.00000
    195      -9.4394      1.00000
    196      -9.3819      1.00000
    197      -9.2723      1.00000
    198      -9.1675      1.00000
    199      -9.1426      1.00000
    200      -8.9870      1.00000
    201      -8.8874      1.00000
    202      -8.8103      1.00000
    203      -8.7720      1.00000
    204      -8.7281      1.00000
    205      -8.6915      1.00000
    206      -8.6407      1.00000
    207      -8.5541      1.00000
    208      -8.4977      1.00000
    209      -8.3659      1.00000
    210      -8.3001      1.00000
    211      -8.2722      1.00000
    212      -8.2118      1.00000
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    214      -8.0919      1.00000
    215      -8.0232      1.00000
    216      -7.9758      1.00000
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    220      -7.8041      1.00000
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    223      -7.6875      1.00000
    224      -7.6316      1.00000
    225      -7.5681      1.00000
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    486       8.7452      0.00000
    487       8.7658      0.00000
    488       8.7807      0.00000
    489       8.8199      0.00000
    490       8.8565      0.00000
    491       8.9207      0.00000
    492       8.9611      0.00000
    493       8.9908      0.00000
    494       8.9966      0.00000
    495       9.0353      0.00000
    496       9.0558      0.00000
    497       9.1096      0.00000
    498       9.1476      0.00000
    499       9.1544      0.00000
    500       9.1908      0.00000
    501       9.2316      0.00000
    502       9.2376      0.00000
    503       9.2672      0.00000
    504       9.2896      0.00000
    505       9.3446      0.00000
    506       9.3764      0.00000
    507       9.4212      0.00000
    508       9.4837      0.00000
    509       9.4943      0.00000
    510       9.5171      0.00000
    511       9.5410      0.00000
    512       9.5588      0.00000
    513       9.6295      0.00000
    514       9.6779      0.00000
    515       9.6938      0.00000
    516       9.7595      0.00000
    517       9.7729      0.00000
    518       9.8124      0.00000
    519       9.8349      0.00000
    520       9.8489      0.00000
 Fermi energy:        -1.2795147600

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7170      1.00000
      2    -139.9768      1.00000
      3    -139.4677      1.00000
      4    -138.5454      1.00000
      5    -137.9007      1.00000
      6    -137.7923      1.00000
      7    -136.6490      1.00000
      8    -136.5553      1.00000
      9    -117.0560      1.00000
     10    -107.0433      1.00000
     11    -106.9135      1.00000
     12    -106.4232      1.00000
     13    -106.2872      1.00000
     14    -106.1039      1.00000
     15    -106.0890      1.00000
     16    -105.9285      1.00000
     17    -105.8790      1.00000
     18    -105.8654      1.00000
     19    -105.6056      1.00000
     20    -105.4306      1.00000
     21    -105.0404      1.00000
     22    -105.0016      1.00000
     23    -104.8939      1.00000
     24     -94.9560      1.00000
     25     -94.9405      1.00000
     26     -94.9099      1.00000
     27     -94.2225      1.00000
     28     -94.1904      1.00000
     29     -94.1682      1.00000
     30     -93.7408      1.00000
     31     -93.6947      1.00000
     32     -93.5900      1.00000
     33     -92.8227      1.00000
     34     -92.7572      1.00000
     35     -92.7001      1.00000
     36     -92.1889      1.00000
     37     -92.0860      1.00000
     38     -92.0795      1.00000
     39     -92.0702      1.00000
     40     -91.9711      1.00000
     41     -91.9697      1.00000
     42     -90.8729      1.00000
     43     -90.8619      1.00000
     44     -90.8553      1.00000
     45     -90.7845      1.00000
     46     -90.7702      1.00000
     47     -90.7576      1.00000
     48     -72.9918      1.00000
     49     -72.9624      1.00000
     50     -72.8704      1.00000
     51     -66.8086      1.00000
     52     -66.7599      1.00000
     53     -66.7480      1.00000
     54     -66.6728      1.00000
     55     -66.6327      1.00000
     56     -66.6205      1.00000
     57     -66.1747      1.00000
     58     -66.1493      1.00000
     59     -66.1315      1.00000
     60     -66.0398      1.00000
     61     -66.0231      1.00000
     62     -65.9846      1.00000
     63     -65.8718      1.00000
     64     -65.8493      1.00000
     65     -65.8440      1.00000
     66     -65.8304      1.00000
     67     -65.7926      1.00000
     68     -65.7560      1.00000
     69     -65.6891      1.00000
     70     -65.6674      1.00000
     71     -65.6500      1.00000
     72     -65.6358      1.00000
     73     -65.6142      1.00000
     74     -65.6071      1.00000
     75     -65.5875      1.00000
     76     -65.5667      1.00000
     77     -65.5600      1.00000
     78     -65.3828      1.00000
     79     -65.3388      1.00000
     80     -65.2793      1.00000
     81     -65.1757      1.00000
     82     -65.1579      1.00000
     83     -65.1433      1.00000
     84     -64.8124      1.00000
     85     -64.7770      1.00000
     86     -64.7545      1.00000
     87     -64.7320      1.00000
     88     -64.7165      1.00000
     89     -64.7017      1.00000
     90     -64.6594      1.00000
     91     -64.6287      1.00000
     92     -64.5781      1.00000
     93     -25.8731      1.00000
     94     -25.7090      1.00000
     95     -25.1962      1.00000
     96     -24.9795      1.00000
     97     -24.9248      1.00000
     98     -24.7522      1.00000
     99     -24.7471      1.00000
    100     -24.6683      1.00000
    101     -24.4967      1.00000
    102     -23.9608      1.00000
    103     -23.7993      1.00000
    104     -23.7859      1.00000
    105     -23.7325      1.00000
    106     -23.6318      1.00000
    107     -23.4774      1.00000
    108     -23.2744      1.00000
    109     -23.2589      1.00000
    110     -23.1796      1.00000
    111     -23.0849      1.00000
    112     -23.0178      1.00000
    113     -22.9741      1.00000
    114     -22.9434      1.00000
    115     -22.9126      1.00000
    116     -22.8124      1.00000
    117     -22.7286      1.00000
    118     -22.6741      1.00000
    119     -22.5260      1.00000
    120     -22.4533      1.00000
    121     -22.4249      1.00000
    122     -22.3501      1.00000
    123     -22.2809      1.00000
    124     -22.1667      1.00000
    125     -22.1459      1.00000
    126     -22.1200      1.00000
    127     -22.0749      1.00000
    128     -22.0282      1.00000
    129     -21.9771      1.00000
    130     -21.9474      1.00000
    131     -21.8777      1.00000
    132     -21.8496      1.00000
    133     -21.6829      1.00000
    134     -21.6285      1.00000
    135     -21.5923      1.00000
    136     -21.4810      1.00000
    137     -21.4196      1.00000
    138     -21.3917      1.00000
    139     -21.3385      1.00000
    140     -21.3351      1.00000
    141     -21.1931      1.00000
    142     -21.1462      1.00000
    143     -21.0885      1.00000
    144     -20.9983      1.00000
    145     -20.9721      1.00000
    146     -20.8867      1.00000
    147     -20.8175      1.00000
    148     -20.7690      1.00000
    149     -20.7391      1.00000
    150     -20.6189      1.00000
    151     -20.5515      1.00000
    152     -20.2879      1.00000
    153     -20.1834      1.00000
    154     -20.1513      1.00000
    155     -19.8623      1.00000
    156     -19.7797      1.00000
    157     -19.7050      1.00000
    158     -19.5252      1.00000
    159     -19.2014      1.00000
    160     -19.0989      1.00000
    161     -19.0313      1.00000
    162     -18.9437      1.00000
    163     -18.8455      1.00000
    164     -18.7633      1.00000
    165     -14.3864      1.00000
    166     -14.0668      1.00000
    167     -13.1577      1.00000
    168     -13.1026      1.00000
    169     -12.8119      1.00000
    170     -12.4121      1.00000
    171     -12.1994      1.00000
    172     -12.0915      1.00000
    173     -11.8125      1.00000
    174     -11.5140      1.00000
    175     -11.3695      1.00000
    176     -11.2867      1.00000
    177     -11.0806      1.00000
    178     -11.0192      1.00000
    179     -10.9896      1.00000
    180     -10.9222      1.00000
    181     -10.5981      1.00000
    182     -10.4879      1.00000
    183     -10.4230      1.00000
    184     -10.3882      1.00000
    185     -10.3125      1.00000
    186     -10.1407      1.00000
    187      -9.9835      1.00000
    188      -9.8930      1.00000
    189      -9.7530      1.00000
    190      -9.6608      1.00000
    191      -9.6067      1.00000
    192      -9.5734      1.00000
    193      -9.5238      1.00000
    194      -9.4714      1.00000
    195      -9.4344      1.00000
    196      -9.3729      1.00000
    197      -9.2632      1.00000
    198      -9.1647      1.00000
    199      -9.1072      1.00000
    200      -8.9782      1.00000
    201      -8.8864      1.00000
    202      -8.8089      1.00000
    203      -8.7702      1.00000
    204      -8.7212      1.00000
    205      -8.6662      1.00000
    206      -8.6382      1.00000
    207      -8.5503      1.00000
    208      -8.4880      1.00000
    209      -8.3421      1.00000
    210      -8.2955      1.00000
    211      -8.2711      1.00000
    212      -8.2063      1.00000
    213      -8.1739      1.00000
    214      -8.0839      1.00000
    215      -8.0182      1.00000
    216      -7.9739      1.00000
    217      -7.8706      1.00000
    218      -7.8555      1.00000
    219      -7.8317      1.00000
    220      -7.8015      1.00000
    221      -7.7780      1.00000
    222      -7.7254      1.00000
    223      -7.6589      1.00000
    224      -7.6280      1.00000
    225      -7.5482      1.00000
    226      -7.5185      1.00000
    227      -7.4524      1.00000
    228      -7.3842      1.00000
    229      -7.2988      1.00000
    230      -7.2420      1.00000
    231      -7.2040      1.00000
    232      -7.1567      1.00000
    233      -7.0314      1.00000
    234      -7.0045      1.00000
    235      -6.9339      1.00000
    236      -6.8368      1.00000
    237      -6.8316      1.00000
    238      -6.7836      1.00000
    239      -6.6960      1.00000
    240      -6.6300      1.00000
    241      -6.6212      1.00000
    242      -6.6023      1.00000
    243      -6.5085      1.00000
    244      -6.4439      1.00000
    245      -6.4010      1.00000
    246      -6.3684      1.00000
    247      -6.3493      1.00000
    248      -6.3249      1.00000
    249      -6.2541      1.00000
    250      -6.2158      1.00000
    251      -6.1481      1.00000
    252      -6.1097      1.00000
    253      -6.0914      1.00000
    254      -6.0459      1.00000
    255      -6.0171      1.00000
    256      -6.0072      1.00000
    257      -5.9825      1.00000
    258      -5.9437      1.00000
    259      -5.8777      1.00000
    260      -5.8767      1.00000
    261      -5.8339      1.00000
    262      -5.7952      1.00000
    263      -5.7820      1.00000
    264      -5.7554      1.00000
    265      -5.7048      1.00000
    266      -5.6702      1.00000
    267      -5.6403      1.00000
    268      -5.6217      1.00000
    269      -5.6035      1.00000
    270      -5.5913      1.00000
    271      -5.5263      1.00000
    272      -5.5040      1.00000
    273      -5.4997      1.00000
    274      -5.4907      1.00000
    275      -5.4602      1.00000
    276      -5.4400      1.00000
    277      -5.4348      1.00000
    278      -5.3793      1.00000
    279      -5.3626      1.00000
    280      -5.3356      1.00000
    281      -5.3049      1.00000
    282      -5.2344      1.00000
    283      -5.2195      1.00000
    284      -5.2012      1.00000
    285      -5.1654      1.00000
    286      -5.1548      1.00000
    287      -5.1044      1.00000
    288      -5.0781      1.00000
    289      -5.0557      1.00000
    290      -5.0096      1.00000
    291      -4.9950      1.00000
    292      -4.9566      1.00000
    293      -4.9306      1.00000
    294      -4.8757      1.00000
    295      -4.8605      1.00000
    296      -4.8423      1.00000
    297      -4.8181      1.00000
    298      -4.8048      1.00000
    299      -4.7728      1.00000
    300      -4.7312      1.00000
    301      -4.7195      1.00000
    302      -4.6823      1.00000
    303      -4.6456      1.00000
    304      -4.6322      1.00000
    305      -4.5872      1.00000
    306      -4.5661      1.00000
    307      -4.5002      1.00000
    308      -4.4812      1.00000
    309      -4.4475      1.00000
    310      -4.4056      1.00000
    311      -4.3796      1.00000
    312      -4.3525      1.00000
    313      -4.3327      1.00000
    314      -4.3238      1.00000
    315      -4.2892      1.00000
    316      -4.2597      1.00000
    317      -4.2444      1.00000
    318      -4.2181      1.00000
    319      -4.1981      1.00000
    320      -4.1636      1.00000
    321      -4.1340      1.00000
    322      -4.1156      1.00000
    323      -4.0993      1.00000
    324      -4.0788      1.00000
    325      -4.0648      1.00000
    326      -4.0248      1.00000
    327      -3.9455      1.00000
    328      -3.9362      1.00000
    329      -3.9043      1.00000
    330      -3.8712      1.00000
    331      -3.8547      1.00000
    332      -3.8043      1.00000
    333      -3.7899      1.00000
    334      -3.7151      1.00000
    335      -3.6952      1.00000
    336      -3.6782      1.00000
    337      -3.6498      1.00000
    338      -3.6015      1.00000
    339      -3.5878      1.00000
    340      -3.5572      1.00000
    341      -3.5406      1.00000
    342      -3.4654      1.00000
    343      -3.4447      1.00000
    344      -3.3712      1.00000
    345      -3.3612      1.00000
    346      -3.3456      1.00000
    347      -3.2971      1.00000
    348      -3.2666      1.00000
    349      -3.2461      1.00000
    350      -3.2448      1.00000
    351      -3.2081      1.00000
    352      -3.1908      1.00000
    353      -3.1397      1.00000
    354      -3.1060      1.00000
    355      -3.0740      1.00000
    356      -3.0581      1.00000
    357      -3.0389      1.00000
    358      -3.0210      1.00000
    359      -2.9703      1.00000
    360      -2.9064      1.00000
    361      -2.8936      1.00000
    362      -2.8771      1.00000
    363      -2.8371      1.00000
    364      -2.8216      1.00000
    365      -2.8018      1.00000
    366      -2.7802      1.00000
    367      -2.7278      1.00000
    368      -2.7172      1.00000
    369      -2.7029      1.00000
    370      -2.6493      1.00000
    371      -2.6036      1.00000
    372      -2.5649      1.00000
    373      -2.5086      1.00000
    374      -2.4610      1.00000
    375      -2.3956      1.00000
    376      -2.3601      1.00000
    377      -2.2007      1.00000
    378      -2.0834      1.00000
    379      -1.9554      1.00000
    380      -1.8014      1.00000
    381      -1.6985      1.00000
    382      -1.6896      1.00000
    383      -1.6112      1.00000
    384      -1.5101      1.00000
    385      -1.3021      0.72542
    386      -1.2610      0.27458
    387       2.9391      0.00000
    388       3.4099      0.00000
    389       3.6948      0.00000
    390       4.1307      0.00000
    391       4.4971      0.00000
    392       4.6328      0.00000
    393       4.8231      0.00000
    394       4.8980      0.00000
    395       5.1036      0.00000
    396       5.1801      0.00000
    397       5.2188      0.00000
    398       5.4164      0.00000
    399       5.4970      0.00000
    400       5.5933      0.00000
    401       5.7142      0.00000
    402       5.7470      0.00000
    403       5.7818      0.00000
    404       5.8837      0.00000
    405       5.8973      0.00000
    406       5.9638      0.00000
    407       6.0171      0.00000
    408       6.0351      0.00000
    409       6.0760      0.00000
    410       6.0915      0.00000
    411       6.2092      0.00000
    412       6.2431      0.00000
    413       6.2628      0.00000
    414       6.3157      0.00000
    415       6.3615      0.00000
    416       6.4695      0.00000
    417       6.4844      0.00000
    418       6.6017      0.00000
    419       6.6476      0.00000
    420       6.6869      0.00000
    421       6.7234      0.00000
    422       6.7821      0.00000
    423       6.8390      0.00000
    424       6.8570      0.00000
    425       6.8844      0.00000
    426       6.9261      0.00000
    427       6.9479      0.00000
    428       6.9984      0.00000
    429       7.0329      0.00000
    430       7.0869      0.00000
    431       7.1199      0.00000
    432       7.1640      0.00000
    433       7.1882      0.00000
    434       7.2667      0.00000
    435       7.2733      0.00000
    436       7.3118      0.00000
    437       7.3585      0.00000
    438       7.3844      0.00000
    439       7.4153      0.00000
    440       7.4642      0.00000
    441       7.4822      0.00000
    442       7.4935      0.00000
    443       7.5195      0.00000
    444       7.5685      0.00000
    445       7.5751      0.00000
    446       7.6349      0.00000
    447       7.6550      0.00000
    448       7.6799      0.00000
    449       7.7057      0.00000
    450       7.7134      0.00000
    451       7.7495      0.00000
    452       7.7818      0.00000
    453       7.8120      0.00000
    454       7.8426      0.00000
    455       7.8786      0.00000
    456       7.9192      0.00000
    457       7.9297      0.00000
    458       7.9628      0.00000
    459       7.9846      0.00000
    460       8.0050      0.00000
    461       8.0583      0.00000
    462       8.0761      0.00000
    463       8.1022      0.00000
    464       8.1197      0.00000
    465       8.1452      0.00000
    466       8.1656      0.00000
    467       8.2112      0.00000
    468       8.2608      0.00000
    469       8.2742      0.00000
    470       8.3023      0.00000
    471       8.3094      0.00000
    472       8.3471      0.00000
    473       8.3727      0.00000
    474       8.3923      0.00000
    475       8.4048      0.00000
    476       8.4580      0.00000
    477       8.4717      0.00000
    478       8.5250      0.00000
    479       8.5388      0.00000
    480       8.5510      0.00000
    481       8.5745      0.00000
    482       8.6121      0.00000
    483       8.6216      0.00000
    484       8.6745      0.00000
    485       8.7173      0.00000
    486       8.7496      0.00000
    487       8.7701      0.00000
    488       8.7862      0.00000
    489       8.8223      0.00000
    490       8.8581      0.00000
    491       8.9244      0.00000
    492       8.9638      0.00000
    493       8.9937      0.00000
    494       9.0045      0.00000
    495       9.0393      0.00000
    496       9.0587      0.00000
    497       9.1155      0.00000
    498       9.1535      0.00000
    499       9.1583      0.00000
    500       9.1952      0.00000
    501       9.2348      0.00000
    502       9.2416      0.00000
    503       9.2706      0.00000
    504       9.2922      0.00000
    505       9.3478      0.00000
    506       9.3805      0.00000
    507       9.4245      0.00000
    508       9.4883      0.00000
    509       9.4964      0.00000
    510       9.5190      0.00000
    511       9.5454      0.00000
    512       9.5624      0.00000
    513       9.6319      0.00000
    514       9.6810      0.00000
    515       9.6954      0.00000
    516       9.7650      0.00000
    517       9.7771      0.00000
    518       9.8149      0.00000
    519       9.8381      0.00000
    520       9.8517      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
-79.710  16.850 -16.793   0.031  -0.124  -0.024   0.027  -0.108
 16.850   3.727  -6.525  -0.006   0.021   0.006  -0.006   0.018
-16.793  -6.525  15.654   0.012  -0.017  -0.007   0.007  -0.008
  0.031  -0.006   0.012 -75.705  -0.121   0.305 -65.973  -0.102
 -0.124   0.021  -0.017  -0.121 -76.151   0.007  -0.102 -66.334
 -0.024   0.006  -0.007   0.305   0.007 -75.864   0.258   0.008
  0.027  -0.006   0.007 -65.973  -0.102   0.258 -57.543  -0.087
 -0.108   0.018  -0.008  -0.102 -66.334   0.008  -0.087 -57.836
 -0.020   0.005  -0.006   0.258   0.008 -66.106   0.218   0.009
  0.021  -0.002  -0.004   7.040  -0.056   0.160   3.725  -0.048
 -0.070   0.005  -0.020  -0.056   6.687  -0.015  -0.048   3.380
 -0.016  -0.001  -0.010   0.160  -0.015   6.953   0.144  -0.019
  0.328  -0.068   0.052  -0.014  -0.004   0.016  -0.011  -0.006
 -0.130   0.024  -0.024  -0.099   0.031  -0.004  -0.085   0.028
 -0.218   0.082  -0.077  -0.004  -0.123  -0.001  -0.002  -0.109
  0.010   0.007   0.002  -0.004  -0.030  -0.099  -0.006  -0.028
 -0.085   0.019  -0.013  -0.023  -0.000  -0.014  -0.020   0.000
 -0.319   0.037   0.021   0.016  -0.007  -0.021   0.013  -0.004
  0.117  -0.015   0.012   0.080  -0.016  -0.007   0.070  -0.016
  0.287  -0.046  -0.145   0.012   0.080  -0.012   0.010   0.073
  0.016  -0.001  -0.052  -0.007   0.012   0.085  -0.004   0.012
  0.086  -0.009  -0.011   0.016   0.002   0.017   0.015   0.002
  0.289   0.017   0.059  -0.016   0.013   0.024  -0.015   0.014
 -0.096   0.004  -0.030  -0.049   0.005   0.013  -0.042   0.002
 -0.319  -0.054  -0.005  -0.017  -0.023   0.021  -0.017  -0.017
 -0.035  -0.020   0.019   0.013   0.005  -0.054   0.014   0.007
 -0.080  -0.007  -0.014  -0.011  -0.003  -0.016  -0.008  -0.003
 -0.004  -0.000   0.012  -0.004   0.007   0.015  -0.004   0.006
 -0.010  -0.000   0.029  -0.003   0.023   0.008  -0.004   0.021
  0.008   0.000  -0.021   0.006  -0.029   0.004  -0.000  -0.024
 -0.009   0.001   0.029  -0.011   0.025   0.017  -0.009   0.015
 -0.011   0.000   0.031   0.004   0.034   0.012   0.003   0.027
  0.002   0.000  -0.006   0.009   0.000  -0.002   0.008  -0.001
  0.000   0.000  -0.000  -0.012   0.001  -0.004  -0.012   0.001
  0.005   0.005   0.003   0.039  -0.039  -0.130   0.032  -0.033
  0.010   0.011   0.009   0.041  -0.167  -0.038   0.032  -0.138
 -0.013  -0.008  -0.002   0.096   0.167  -0.014   0.069   0.141
  0.013   0.008  -0.013   0.056   0.032  -0.110   0.048   0.013
  0.019   0.011  -0.004  -0.014  -0.153   0.061  -0.013  -0.133
 -0.001  -0.002  -0.004  -0.057   0.015   0.033  -0.048   0.012
  0.000  -0.000  -0.001   0.105  -0.003   0.031   0.085  -0.003
 pseudopotential strength for first ion, spin component:           2
-79.686  16.681 -16.671   0.022  -0.121  -0.011   0.019  -0.106
 16.681   3.727  -6.575  -0.002   0.018  -0.000  -0.002   0.015
-16.671  -6.575  15.585   0.003  -0.020   0.003  -0.000  -0.008
  0.022  -0.002   0.003 -75.309  -0.011   0.008 -65.635  -0.010
 -0.121   0.018  -0.020  -0.011 -75.258  -0.001  -0.010 -65.570
 -0.011  -0.000   0.003   0.008  -0.001 -75.307   0.001   0.004
  0.019  -0.002  -0.000 -65.635  -0.010   0.001 -57.255  -0.010
 -0.106   0.015  -0.008  -0.010 -65.570   0.004  -0.010 -57.185
 -0.010  -0.001   0.002   0.001   0.004 -65.629  -0.003   0.006
  0.008  -0.004  -0.001   7.343  -0.004   0.057   3.983  -0.002
 -0.067   0.008   0.000  -0.004   7.186  -0.030  -0.002   3.801
  0.001   0.002  -0.010   0.057  -0.030   7.306   0.062  -0.036
 -0.007  -0.024   0.018  -0.006  -0.011   0.008  -0.006  -0.010
 -0.008  -0.003   0.001  -0.090   0.023  -0.011  -0.079   0.021
  0.051   0.036  -0.033  -0.003  -0.132  -0.006  -0.002  -0.115
  0.002   0.018  -0.011  -0.011  -0.022  -0.085  -0.010  -0.022
  0.005   0.009  -0.006  -0.021   0.003  -0.006  -0.018   0.002
 -0.050   0.020   0.120   0.005   0.002  -0.010   0.004   0.003
  0.007  -0.003  -0.010   0.069  -0.006   0.002   0.061  -0.008
  0.061  -0.029  -0.231   0.009   0.089  -0.005   0.007   0.081
  0.033  -0.008  -0.070   0.002   0.002   0.066   0.003   0.004
  0.015  -0.006  -0.041   0.013  -0.001   0.005   0.012  -0.001
  0.092   0.034  -0.067  -0.001   0.003   0.009  -0.001   0.005
 -0.007   0.005   0.020  -0.037  -0.008   0.003  -0.031  -0.010
 -0.142  -0.063   0.101  -0.013  -0.040   0.011  -0.013  -0.032
 -0.055  -0.027   0.012   0.003   0.018  -0.035   0.005   0.019
 -0.030  -0.013   0.020  -0.005   0.001  -0.001  -0.003   0.000
 -0.003   0.000   0.010   0.011  -0.021  -0.017   0.007  -0.016
 -0.007   0.001   0.023   0.035  -0.049  -0.048   0.026  -0.034
  0.007  -0.001  -0.023   0.042   0.056  -0.023   0.026   0.041
 -0.007   0.002   0.021   0.051   0.027  -0.067   0.040   0.014
 -0.010   0.001   0.032  -0.023  -0.058   0.031  -0.019  -0.045
  0.001  -0.000  -0.004  -0.004   0.001   0.032  -0.002  -0.000
 -0.000   0.000   0.000   0.002  -0.001   0.004  -0.002  -0.001
  0.006   0.003   0.001  -0.026   0.068   0.017  -0.025   0.062
  0.013   0.006   0.005  -0.089   0.131   0.154  -0.086   0.122
 -0.012  -0.008   0.004  -0.071  -0.189   0.090  -0.075  -0.169
  0.015   0.002  -0.002  -0.169  -0.018   0.201  -0.154  -0.024
  0.018   0.010  -0.006   0.090   0.221  -0.042   0.080   0.196
 -0.002  -0.001  -0.003   0.013   0.010  -0.082   0.010   0.007
 -0.000   0.000   0.001   0.037   0.003   0.005   0.027   0.003
 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  -0.000   0.000   0.001  -0.000  -0.002  -0.001
 -0.005   0.952   0.002  -0.078   0.311   0.039   0.085  -0.334  -0.042  -0.002   0.009   0.001   0.123   0.027  -0.307  -0.120
  0.005   0.002   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.002   0.000
 -0.000  -0.078  -0.000   2.600   0.036  -0.336  -0.644  -0.038   0.356   0.020   0.001  -0.009   0.021  -0.018   0.038  -0.054
 -0.001   0.311   0.000   0.036   4.613   0.235  -0.038  -2.803  -0.251   0.001   0.072   0.005  -0.070   0.087  -0.055  -0.104
  0.000   0.039   0.000  -0.336   0.235   2.794   0.356  -0.252  -0.848  -0.009   0.005   0.025  -0.046  -0.039  -0.057   0.000
  0.000   0.085   0.000  -0.644  -0.038   0.356   0.692   0.040  -0.377  -0.019  -0.001   0.010  -0.023   0.020  -0.042   0.058
  0.001  -0.334  -0.001  -0.038  -2.803  -0.252   0.040   3.006   0.269  -0.001  -0.075  -0.006   0.077  -0.095   0.061   0.113
 -0.000  -0.042  -0.000   0.356  -0.251  -0.848  -0.377   0.269   0.908   0.010  -0.006  -0.024   0.050   0.043   0.062  -0.000
 -0.000  -0.002   0.000   0.020   0.001  -0.009  -0.019  -0.001   0.010   0.001   0.000  -0.000   0.001  -0.001   0.002  -0.002
 -0.000   0.009   0.000   0.001   0.072   0.005  -0.001  -0.075  -0.006   0.000   0.002   0.000  -0.003   0.003  -0.004  -0.004
  0.000   0.001   0.000  -0.009   0.005   0.025   0.010  -0.006  -0.024  -0.000   0.000   0.001  -0.002  -0.002  -0.003  -0.000
  0.001   0.123  -0.000   0.021  -0.070  -0.046  -0.023   0.077   0.050   0.001  -0.003  -0.002   2.000  -0.051  -0.031   0.064
 -0.000   0.027   0.000  -0.018   0.087  -0.039   0.020  -0.095   0.043  -0.001   0.003  -0.002  -0.051   1.893  -0.141   0.153
 -0.002  -0.307   0.002   0.038  -0.055  -0.057  -0.042   0.061   0.062   0.002  -0.004  -0.003  -0.031  -0.141   1.817   0.131
 -0.001  -0.120   0.000  -0.054  -0.104   0.000   0.058   0.113  -0.000  -0.002  -0.004  -0.000   0.064   0.153   0.131   1.856
 -0.000  -0.050   0.000  -0.017   0.008   0.020   0.019  -0.009  -0.022  -0.001   0.000   0.001   0.018   0.039   0.029  -0.045
  0.002  -0.028  -0.000  -0.012   0.036   0.022   0.013  -0.039  -0.024  -0.000   0.001   0.001  -0.038   0.002  -0.004  -0.005
 -0.000  -0.000   0.000  -0.017  -0.052   0.036   0.019   0.057  -0.039  -0.000  -0.001   0.001   0.002  -0.041   0.011  -0.007
 -0.002   0.130   0.001  -0.035   0.117   0.058   0.038  -0.128  -0.062  -0.001   0.003   0.002  -0.006   0.011  -0.009  -0.002
 -0.000   0.032   0.000   0.037   0.069  -0.032  -0.040  -0.075   0.034   0.001   0.002  -0.001  -0.006  -0.006  -0.002  -0.038
 -0.001   0.010   0.000   0.013  -0.004  -0.016  -0.015   0.005   0.017   0.000  -0.000  -0.000  -0.001  -0.002   0.001   0.002
 -0.000  -0.004  -0.000  -0.002   0.004   0.003   0.002  -0.005  -0.003  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.003  -0.007   0.004   0.003   0.007  -0.005  -0.000  -0.000   0.000   0.000   0.001   0.001  -0.001
  0.000   0.016   0.000  -0.004   0.014   0.007   0.005  -0.016  -0.008  -0.000   0.000   0.000   0.000   0.001   0.006  -0.000
 -0.000   0.004   0.000   0.005   0.009  -0.004  -0.005  -0.010   0.004   0.000   0.000  -0.000  -0.000  -0.001  -0.000   0.002
  0.000   0.001   0.000   0.002  -0.001  -0.002  -0.002   0.001   0.002   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.005  -0.000  -0.013   0.009   0.025   0.011  -0.008  -0.017  -0.000   0.000   0.000   0.000   0.001  -0.001   0.000
  0.002  -0.014  -0.000  -0.018   0.044   0.014   0.015  -0.037  -0.013  -0.000   0.001   0.000   0.003   0.002  -0.002   0.002
 -0.002   0.017   0.000  -0.056  -0.024   0.015   0.045   0.020  -0.016  -0.001  -0.001   0.000   0.001   0.004   0.004   0.004
  0.002  -0.045  -0.000  -0.014  -0.140   0.018   0.013   0.137  -0.013  -0.000  -0.003   0.000   0.001  -0.003  -0.008  -0.001
  0.002  -0.028  -0.000   0.015  -0.023  -0.057  -0.016   0.027   0.049   0.000  -0.001  -0.001   0.001   0.002  -0.006   0.002
 -0.000   0.001  -0.000   0.010  -0.013  -0.022  -0.009   0.012   0.019   0.000  -0.000  -0.001  -0.000   0.001  -0.000   0.002
 -0.000   0.001   0.000  -0.014  -0.002  -0.004   0.006   0.002   0.001  -0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.001
  0.000  -0.000  -0.000  -0.002   0.001   0.005   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.002   0.006   0.000   0.001  -0.003  -0.001  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.007  -0.003   0.000   0.002   0.002  -0.001  -0.000  -0.000   0.000   0.000  -0.002   0.001   0.000
  0.000  -0.002  -0.000  -0.001  -0.013   0.002   0.001   0.009  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.003  -0.000
  0.000  -0.001  -0.000   0.000  -0.001  -0.007  -0.001   0.001   0.003   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.002
 -0.000   0.000  -0.000   0.001  -0.002  -0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.004  -0.000  -0.001   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  -0.001   0.000  -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
 -0.001   0.003  -0.001  -0.011   0.008   0.017   0.012  -0.009  -0.019  -0.000   0.000   0.001  -0.025  -0.035  -0.031   0.041
  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  -0.011   0.000   0.008  -0.005  -0.007  -0.003   0.007   0.006   0.001  -0.000  -0.001   0.013   0.028   0.025  -0.027
  0.001   0.008  -0.000  -0.005   0.011   0.008   0.007  -0.003  -0.011  -0.000   0.002   0.000  -0.010  -0.027  -0.028   0.029
  0.001   0.017  -0.000  -0.007   0.008   0.016   0.006  -0.011  -0.012  -0.000   0.000   0.001  -0.019  -0.039  -0.040   0.047
  0.000   0.012  -0.000  -0.003   0.007   0.006  -0.002  -0.010  -0.005  -0.000   0.000   0.000  -0.014  -0.031  -0.027   0.030
 -0.001  -0.009   0.000   0.007  -0.003  -0.011  -0.010  -0.006   0.014   0.000  -0.001  -0.000   0.011   0.030   0.030  -0.031
 -0.001  -0.019   0.000   0.006  -0.011  -0.012  -0.005   0.014   0.007   0.000  -0.000  -0.000   0.020   0.043   0.044  -0.052
 -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   0.001   0.001  -0.001
 -0.000   0.000  -0.000  -0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.001   0.001
  0.000   0.001  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.002
 -0.000  -0.025   0.000   0.013  -0.010  -0.019  -0.014   0.011   0.020   0.001  -0.000  -0.001   0.023   0.053   0.049  -0.060
 -0.000  -0.035   0.000   0.028  -0.027  -0.039  -0.031   0.030   0.043   0.001  -0.001  -0.001   0.053   0.142   0.140  -0.156
 -0.000  -0.031   0.000   0.025  -0.028  -0.040  -0.027   0.030   0.044   0.001  -0.001  -0.001   0.049   0.140   0.141  -0.153
  0.000   0.041  -0.000  -0.027   0.029   0.047   0.030  -0.031  -0.052  -0.001   0.001   0.002  -0.060  -0.156  -0.153   0.172
  0.000   0.014  -0.000  -0.005   0.007   0.015   0.005  -0.008  -0.017  -0.000   0.000   0.001  -0.016  -0.040  -0.039   0.045
  0.001   0.000   0.000  -0.001   0.000   0.002   0.001  -0.000  -0.002  -0.000   0.000   0.000  -0.008  -0.006  -0.004   0.008
 -0.000   0.004  -0.000  -0.004   0.002   0.005   0.004  -0.002  -0.006  -0.000   0.000   0.000  -0.006  -0.022  -0.018   0.019
 -0.001   0.006  -0.000  -0.004   0.002   0.006   0.004  -0.002  -0.006  -0.000   0.000   0.000  -0.004  -0.019  -0.022   0.021
  0.000  -0.004  -0.000   0.004  -0.002  -0.006  -0.004   0.002   0.006   0.000  -0.000  -0.000   0.008   0.019   0.020  -0.025
 -0.000  -0.001  -0.000   0.001  -0.000  -0.002  -0.001   0.000   0.002   0.000  -0.000  -0.000   0.002   0.005   0.004  -0.005
 -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  -0.001   0.001
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.001  -0.001
  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   0.001   0.000  -0.001   0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002  -0.002  -0.002   0.002
  0.001   0.000   0.000   0.001   0.002  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.002  -0.001  -0.000   0.001
 -0.000  -0.000  -0.000  -0.002  -0.002  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000
  0.001   0.000   0.000   0.001  -0.002  -0.001  -0.001  -0.001   0.002   0.000  -0.000  -0.000  -0.001   0.001   0.001  -0.001
  0.000   0.000   0.000  -0.000   0.001  -0.002   0.001   0.002  -0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.001   0.000
 -0.000  -0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.002
 -0.000   0.000  -0.000  -0.002  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.000   0.000   0.000  -0.001   0.001   0.002  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.001   0.003   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  -0.002  -0.003   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.001  -0.001   0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.001   0.003  -0.002   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   0.000   0.000  -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


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


    FORLOC:  cpu time      0.0044: real time      0.0045
    FORNL :  cpu time      0.2690: real time      0.2696
    STRESS:  cpu time      2.9398: real time      2.9484
    FORCOR:  cpu time      0.3903: real time      0.3917
    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  1022.77783  1022.77783  1022.77783
  Ewald     595.13033 -2562.79328 -4429.66510 -1379.05323   353.41233 -1576.84300
  Hartree 23443.06302 20861.22613 19029.69987 -1269.40273   266.53261 -1660.24733
  E(xc)   -4577.19806 -4577.00085 -4575.68552     0.11026     0.15831    -0.35875
  Local  -39456.95328-33728.77081-30009.69906  2643.64308  -618.42428  3247.52499
  n-local   461.30791   447.29788   434.25834     0.17445    -0.83961     2.57296
  augment  3756.05176  3758.64238  3752.22820     3.72953    -0.84909    -2.46424
  Kinetic 14755.99002 14778.93320 14776.73675     0.65178     0.00534   -10.13444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16953     0.31246     0.65132    -0.14687    -0.00439     0.05018
  in kB       0.12136     0.22368     0.46627    -0.10514    -0.00314     0.03592
  external pressure =        0.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2238.06
      direct lattice vectors                 reciprocal lattice vectors
    13.884011017  0.120145843  0.158915052     0.071672448  0.042059249 -0.000970964
    -6.831928156 11.641224290 -0.041059312    -0.000737449  0.085468165 -0.000188091
     0.168023616  0.031773730 13.779128710    -0.000828798 -0.000230391  0.072584167

  length of vectors
    13.885440250 13.497963963 13.780189749     0.083107539  0.085471553  0.072589264


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.836E+03 0.361E+03 0.146E+03   -.837E+03 -.360E+03 -.156E+03   0.789E+00 -.917E+00 0.103E+02
   0.288E+03 0.521E+01 0.305E+03   -.286E+03 -.872E+00 -.299E+03   -.170E+01 -.437E+01 -.597E+01
   0.336E+02 -.297E+03 -.258E+03   -.323E+02 0.307E+03 0.266E+03   -.125E+01 -.948E+01 -.793E+01
   -.189E+03 -.283E+03 0.183E+03   0.190E+03 0.284E+03 -.183E+03   -.644E-02 -.886E+00 -.310E+00
   -.392E+03 0.183E+03 -.104E+04   0.400E+03 -.185E+03 0.107E+04   -.842E+01 0.235E+01 -.337E+02
   -.320E+02 -.262E+03 -.246E+03   0.301E+02 0.262E+03 0.247E+03   0.182E+01 0.485E+00 -.101E+01
   0.317E+03 0.579E+02 -.268E+03   -.308E+03 -.663E+02 0.265E+03   -.843E+01 0.844E+01 0.272E+01
   0.976E+00 0.314E+03 0.303E+03   -.102E+02 -.309E+03 -.295E+03   0.926E+01 -.538E+01 -.828E+01
   -.289E+02 0.379E+03 0.255E+03   0.294E+02 -.378E+03 -.254E+03   -.591E+00 -.809E+00 -.961E+00
   -.241E+03 -.134E+03 0.122E+03   0.242E+03 0.127E+03 -.125E+03   -.938E+00 0.752E+01 0.274E+01
   0.199E+02 0.278E+03 0.246E+03   -.117E+02 -.281E+03 -.240E+03   -.825E+01 0.322E+01 -.528E+01
   -.279E+03 0.321E+02 -.327E+03   0.277E+03 -.354E+02 0.322E+03   0.242E+01 0.332E+01 0.495E+01
   -.132E+02 -.264E+03 -.209E+03   0.102E+02 0.262E+03 0.210E+03   0.294E+01 0.181E+01 -.886E+00
   -.192E+02 0.200E+03 0.267E+03   0.133E+02 -.199E+03 -.266E+03   0.589E+01 -.128E+01 -.110E+01
   -.220E+03 -.248E+03 0.179E+03   0.218E+03 0.243E+03 -.182E+03   0.247E+01 0.478E+01 0.325E+01
   -.357E+02 0.281E+03 0.299E+03   0.394E+02 -.284E+03 -.303E+03   -.373E+01 0.285E+01 0.318E+01
   -.174E+03 -.360E+02 -.279E+03   0.174E+03 0.343E+02 0.280E+03   0.252E-01 0.167E+01 -.115E+01
   -.301E+03 0.121E+03 -.248E+03   0.301E+03 -.124E+03 0.240E+03   -.592E+00 0.256E+01 0.779E+01
   0.238E+03 -.137E+01 0.265E+03   -.238E+03 0.377E+01 -.254E+03   0.501E+00 -.241E+01 -.103E+02
   0.232E+03 -.732E+02 0.912E+02   -.230E+03 0.789E+02 -.975E+02   -.125E+01 -.568E+01 0.632E+01
   -.161E+02 -.295E+03 -.212E+03   0.513E+01 0.295E+03 0.214E+03   0.110E+02 0.491E-01 -.236E+01
   0.208E+03 0.168E+03 -.128E+03   -.208E+03 -.161E+03 0.131E+03   0.515E+00 -.700E+01 -.300E+01
   0.803E+01 -.283E+03 -.257E+03   -.490E+01 0.282E+03 0.252E+03   -.316E+01 0.115E+01 0.537E+01
   0.140E+03 0.905E+01 -.576E+02   -.141E+03 -.432E+01 0.574E+02   0.815E+00 -.485E+01 0.356E+00
   0.186E+02 0.108E+03 -.728E+02   -.157E+02 -.113E+03 0.702E+02   -.297E+01 0.457E+01 0.271E+01
   -.910E+02 -.144E+03 -.760E+02   0.946E+02 0.144E+03 0.728E+02   -.370E+01 0.638E+00 0.327E+01
   0.761E+02 -.920E+02 0.120E+03   -.769E+02 0.922E+02 -.118E+03   0.864E+00 -.152E+00 -.242E+01
   0.394E+02 -.149E+03 0.150E+03   -.397E+02 0.148E+03 -.150E+03   0.447E+00 0.142E+01 -.122E+00
   -.646E+02 0.577E+02 -.110E+03   0.662E+02 -.560E+02 0.115E+03   -.172E+01 -.182E+01 -.604E+01
   -.108E+03 0.918E+02 -.921E+02   0.108E+03 -.911E+02 0.905E+02   0.503E+00 -.805E+00 0.176E+01
   -.894E+02 0.118E+03 -.111E+03   0.890E+02 -.118E+03 0.110E+03   0.373E+00 0.195E+00 0.982E+00
   0.102E+03 0.688E+02 0.607E+02   -.105E+03 -.703E+02 -.582E+02   0.328E+01 0.155E+01 -.264E+01
   -.104E+03 -.470E+02 0.102E+03   0.100E+03 0.514E+02 -.100E+03   0.352E+01 -.460E+01 -.190E+01
   -.125E+03 -.816E+01 0.120E+03   0.130E+03 0.608E+01 -.117E+03   -.494E+01 0.234E+01 -.228E+01
   -.102E+03 -.585E+02 0.754E+02   0.102E+03 0.594E+02 -.760E+02   -.908E+00 -.978E+00 0.638E+00
   0.790E+02 -.648E+02 0.109E+03   -.790E+02 0.598E+02 -.114E+03   -.246E+00 0.535E+01 0.517E+01
   0.108E+03 0.606E+02 -.574E+02   -.107E+03 -.608E+02 0.621E+02   -.127E+01 0.163E+00 -.487E+01
   -.703E+02 0.209E+03 -.155E+03   0.105E+03 -.211E+03 0.156E+03   -.347E+02 0.220E+01 -.115E+01
   -.188E+03 0.220E+03 -.940E+02   0.204E+03 -.237E+03 0.902E+02   -.163E+02 0.173E+02 0.380E+01
   0.101E+03 -.183E+03 -.308E+03   -.859E+02 0.191E+03 0.337E+03   -.150E+02 -.746E+01 -.286E+02
   -.981E+02 -.158E+03 0.342E+03   0.120E+03 0.153E+03 -.363E+03   -.224E+02 0.506E+01 0.211E+02
   0.210E+03 -.256E+01 0.338E+03   -.213E+03 0.136E+02 -.368E+03   0.280E+01 -.111E+02 0.301E+02
   -.345E+02 -.111E+03 -.303E+03   0.582E+02 0.125E+03 0.325E+03   -.238E+02 -.145E+02 -.222E+02
   -.104E+03 -.978E+02 0.313E+03   0.133E+03 0.796E+02 -.329E+03   -.284E+02 0.182E+02 0.157E+02
   -.951E+02 -.240E+03 -.227E+03   0.107E+03 0.259E+03 0.230E+03   -.119E+02 -.192E+02 -.292E+01
   0.171E+03 -.183E+03 0.986E+02   -.189E+03 0.200E+03 -.938E+02   0.173E+02 -.170E+02 -.481E+01
   0.152E+03 -.208E+03 0.885E+02   -.166E+03 0.228E+03 -.834E+02   0.137E+02 -.193E+02 -.505E+01
   -.227E+03 -.108E+03 -.903E+02   0.221E+03 0.856E+02 0.852E+02   0.637E+01 0.221E+02 0.523E+01
   -.143E+03 -.156E+03 0.379E+03   0.170E+03 0.149E+03 -.399E+03   -.271E+02 0.726E+01 0.195E+02
   0.789E+02 0.849E+02 -.323E+03   -.967E+02 -.670E+02 0.346E+03   0.178E+02 -.180E+02 -.236E+02
   -.484E+02 0.168E+03 0.301E+03   0.240E+02 -.184E+03 -.321E+03   0.245E+02 0.161E+02 0.201E+02
   0.498E+02 0.139E+03 -.352E+03   -.687E+02 -.132E+03 0.379E+03   0.189E+02 -.672E+01 -.275E+02
   -.146E+03 0.205E+03 0.404E+03   0.141E+03 -.216E+03 -.435E+03   0.536E+01 0.113E+02 0.305E+02
   0.995E+02 0.160E+03 -.340E+03   -.121E+03 -.150E+03 0.364E+03   0.216E+02 -.100E+02 -.237E+02
   -.592E+02 0.152E+03 0.310E+03   0.404E+02 -.167E+03 -.334E+03   0.188E+02 0.154E+02 0.248E+02
   0.472E+02 -.271E+03 0.245E+02   -.604E+02 0.281E+03 -.240E+02   0.132E+02 -.100E+02 -.513E+00
   -.522E+02 -.161E+03 -.115E+03   0.473E+02 0.165E+03 0.122E+03   0.486E+01 -.397E+01 -.748E+01
   0.452E+03 -.389E+02 0.224E+03   -.484E+03 0.244E+02 -.236E+03   0.321E+02 0.146E+02 0.118E+02
   -.114E+03 0.374E+03 0.597E+01   0.140E+03 -.392E+03 0.588E+01   -.255E+02 0.182E+02 -.119E+02
   -.392E+03 -.299E+03 -.169E+02   0.405E+03 0.326E+03 0.289E+02   -.131E+02 -.263E+02 -.120E+02
   0.278E+03 0.136E+03 0.140E+03   -.300E+03 -.164E+03 -.144E+03   0.219E+02 0.279E+02 0.381E+01
   -.192E+03 0.280E+03 0.103E+03   0.229E+03 -.291E+03 -.105E+03   -.376E+02 0.108E+02 0.240E+01
   0.375E+03 -.494E+02 -.250E+03   -.393E+03 0.496E+02 0.267E+03   0.174E+02 -.224E+00 -.177E+02
   -.627E+02 0.416E+03 -.920E+02   0.837E+02 -.431E+03 0.114E+03   -.210E+02 0.155E+02 -.222E+02
   0.530E+02 -.376E+03 0.106E+03   -.735E+02 0.391E+03 -.128E+03   0.205E+02 -.153E+02 0.223E+02
   -.388E+03 0.461E+02 -.422E+02   0.417E+03 -.285E+02 0.368E+02   -.289E+02 -.177E+02 0.544E+01
   -.367E+01 -.415E+03 0.186E+03   -.135E+02 0.432E+03 -.216E+03   0.172E+02 -.167E+02 0.308E+02
   0.819E+02 -.351E+03 0.875E+02   -.108E+03 0.368E+03 -.108E+03   0.268E+02 -.163E+02 0.202E+02
   -.257E+03 -.115E+03 -.253E+03   0.271E+03 0.147E+03 0.266E+03   -.135E+02 -.315E+02 -.126E+02
   -.367E+03 0.209E+02 -.594E+02   0.393E+03 0.590E+00 0.522E+02   -.265E+02 -.215E+02 0.727E+01
   0.269E+03 0.187E+03 -.248E+03   -.257E+03 -.216E+03 0.248E+03   -.116E+02 0.287E+02 -.553E+00
   0.695E+02 0.200E+03 0.143E+03   -.678E+02 -.204E+03 -.153E+03   -.170E+01 0.449E+01 0.998E+01
   0.572E+02 0.147E+03 0.180E+03   -.780E+02 -.133E+03 -.182E+03   0.209E+02 -.133E+02 0.158E+01
   -.710E+02 -.264E+03 -.455E+03   0.805E+02 0.274E+03 0.480E+03   -.946E+01 -.101E+02 -.248E+02
   -.671E+02 -.284E+03 -.431E+03   0.687E+02 0.297E+03 0.454E+03   -.158E+01 -.129E+02 -.225E+02
   0.224E+03 0.148E+03 -.296E+03   -.253E+03 -.133E+03 0.319E+03   0.295E+02 -.150E+02 -.231E+02
   0.494E+02 0.168E+03 0.320E+03   -.705E+02 -.180E+03 -.348E+03   0.211E+02 0.119E+02 0.284E+02
   -.815E+02 -.254E+03 0.387E+03   0.932E+02 0.254E+03 -.418E+03   -.117E+02 -.220E+00 0.306E+02
   -.650E+02 0.313E+03 -.228E+03   0.473E+02 -.308E+03 0.234E+03   0.178E+02 -.526E+01 -.614E+01
   0.602E+02 0.336E+03 0.359E+03   -.647E+02 -.351E+03 -.375E+03   0.456E+01 0.147E+02 0.162E+02
   0.272E+03 -.513E+01 -.327E+03   -.280E+03 -.165E+02 0.357E+03   0.797E+01 0.217E+02 -.296E+02
   -.128E+03 -.742E+02 0.377E+03   0.150E+03 0.520E+02 -.404E+03   -.218E+02 0.221E+02 0.270E+02
   -.192E+03 -.189E+03 0.345E+03   0.217E+03 0.183E+03 -.375E+03   -.247E+02 0.546E+01 0.299E+02
   -.214E+02 -.225E+03 -.342E+03   0.456E+02 0.236E+03 0.367E+03   -.243E+02 -.110E+02 -.246E+02
   0.845E+02 0.305E+03 0.463E+03   -.924E+02 -.320E+03 -.487E+03   0.786E+01 0.143E+02 0.242E+02
   0.224E+03 -.344E+02 0.292E+03   -.223E+03 0.594E+02 -.306E+03   -.128E+01 -.251E+02 0.138E+02
   -.147E+03 -.466E+01 -.376E+03   0.143E+03 -.160E+02 0.402E+03   0.376E+01 0.207E+02 -.256E+02
   0.234E+03 -.118E+03 0.223E+03   -.235E+03 0.145E+03 -.225E+03   0.770E+00 -.275E+02 0.163E+01
   0.239E+03 0.974E+02 0.293E+03   -.239E+03 -.849E+02 -.307E+03   0.299E-01 -.126E+02 0.140E+02
   -.231E+03 0.701E+02 -.306E+03   0.228E+03 -.964E+02 0.319E+03   0.274E+01 0.264E+02 -.136E+02
   -.278E+03 0.849E+02 -.250E+03   0.279E+03 -.111E+03 0.260E+03   -.101E+01 0.260E+02 -.101E+02
   0.130E+03 -.371E+03 -.322E+02   -.130E+03 0.392E+03 0.364E+02   0.150E+00 -.206E+02 -.424E+01
   0.116E+03 -.408E+03 0.408E+02   -.119E+03 0.431E+03 -.445E+02   0.244E+01 -.228E+02 0.380E+01
   0.865E+02 0.134E+03 -.327E+02   -.789E+02 -.135E+03 0.103E+02   -.769E+01 0.931E+00 0.225E+02
   -.116E+03 -.308E+02 -.206E+03   0.110E+03 0.283E+02 0.201E+03   0.603E+01 0.248E+01 0.507E+01
   0.103E+02 0.109E+03 -.162E+02   -.145E+02 -.957E+02 -.982E+01   0.423E+01 -.136E+02 0.260E+02
   0.345E+03 0.291E+03 0.648E+02   -.364E+03 -.303E+03 -.738E+02   0.186E+02 0.113E+02 0.896E+01
   -.349E+03 -.679E+02 -.329E+02   0.367E+03 0.811E+02 0.101E+02   -.186E+02 -.132E+02 0.228E+02
   -.350E+03 -.924E+02 -.248E+02   0.366E+03 0.106E+03 0.517E+00   -.162E+02 -.140E+02 0.243E+02
   0.569E+02 -.203E+03 -.391E+02   -.646E+02 0.208E+03 0.123E+02   0.769E+01 -.493E+01 0.268E+02
   0.318E+03 0.568E+02 0.554E+02   -.336E+03 -.693E+02 -.313E+02   0.181E+02 0.126E+02 -.241E+02
   -.932E+01 0.968E+02 0.244E+02   0.654E+01 -.931E+02 0.132E+01   0.278E+01 -.374E+01 -.258E+02
   0.363E+03 -.186E+02 0.202E+03   -.389E+03 0.262E+01 -.190E+03   0.261E+02 0.160E+02 -.121E+02
   0.318E+03 0.189E+02 0.197E+02   -.347E+03 -.282E+02 -.199E+02   0.287E+02 0.934E+01 0.151E+00
   -.265E+03 0.459E+03 -.101E+03   0.277E+03 -.482E+03 0.111E+03   -.119E+02 0.230E+02 -.101E+02
   -.137E+03 0.490E+03 -.377E+02   0.142E+03 -.516E+03 0.437E+02   -.438E+01 0.259E+02 -.593E+01
   -.163E+03 -.172E+03 0.787E+02   0.171E+03 0.173E+03 -.538E+02   -.836E+01 -.434E+00 -.249E+02
   -.836E+02 -.641E+02 0.667E+02   0.747E+02 0.598E+02 -.413E+02   0.898E+01 0.435E+01 -.255E+02
   -.181E+02 -.823E+02 0.507E+02   0.118E+02 0.684E+02 -.317E+02   0.630E+01 0.140E+02 -.190E+02
 -----------------------------------------------------------------------------------------------
   -.200E+02 -.138E+02 -.155E+02   0.741E-12 0.183E-11 -.245E-12   0.196E+02 0.140E+02 0.157E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.36022      3.42889      5.67548        -0.005272      0.016340      0.007199
     -1.22964      2.64733     11.99365         0.053143     -0.029589     -0.025831
     -1.52394      2.75730      1.31091         0.045916      0.002686      0.022229
      3.30459      7.74627      7.80057         0.098478     -0.019789     -0.063742
      4.74973      3.81644      8.13688        -0.016693      0.006233     -0.049532
     -1.19486     10.41756     10.65079        -0.021636      0.001661      0.007120
      5.26369      9.25311      1.71426         0.018273      0.003534      0.115665
      8.41251      1.51000      3.07032        -0.010624      0.026946     -0.016518
      8.71887      8.97893     12.61001        -0.073679      0.023946     -0.037800
     -3.68993     11.49240     12.45244         0.049487     -0.008151     -0.016651
      5.63065      8.93269     12.42631        -0.094765      0.002896      0.031968
      8.40725      9.22920      1.77335         0.015214      0.010806      0.052669
      1.46728      2.65687      1.47659        -0.007738     -0.010605     -0.006969
     -1.16891      5.20361      7.44439        -0.023539     -0.000734     -0.012208
      9.92964      4.19082      3.16751        -0.000642      0.008188     -0.012552
      5.46493      1.53548      2.90479        -0.016045     -0.007769      0.008295
      1.64632      5.21962     10.98652         0.007274     -0.031785      0.031184
      8.76039      1.27742      6.05068        -0.011041      0.011616      0.000772
     -1.21438     10.50117      7.59107         0.010600     -0.018129     -0.014927
      5.34956      6.66629      3.33120        -0.001864     -0.002163      0.022454
      1.79285     10.50613     10.82801         0.004644      0.003976      0.012298
     -2.75191      7.83812     10.52253         0.021164     -0.013858     -0.017033
      8.73676      6.44447      6.37641        -0.026585      0.008139      0.000014
     -1.36584      5.17801     10.66927        -0.143596      0.091610      0.083581
      5.73042      1.52908      6.12860         0.029355      0.033677      0.035093
      5.71039      6.46794      6.59662        -0.024375      0.063733     -0.031653
     -2.79273      7.77594      7.38616         0.042375      0.089037      0.020341
      3.70924      4.01193      2.66789         0.079053      0.120683      0.000839
      3.25785      7.80376     10.97196        -0.002325     -0.013167      0.005220
     10.41158      3.96698      6.24503        -0.018496     -0.034529      0.004675
      3.06660      0.12449      1.78651        -0.016205     -0.006876     -0.049994
      1.85125      5.14487      7.75557         0.178723     -0.034886      0.031496
      1.86145     10.31488      7.61149        -0.163156     -0.078112     -0.080741
      1.70552      2.41301     12.05345        -0.129086      0.154184      0.160439
      8.33959      6.61141      3.23773        -0.005738     -0.030431      0.004243
      4.24494     11.71873     12.14723        -0.251662      0.170838     -0.068683
     10.81934      0.29665      1.42971        -0.062206      0.011308      0.044007
     12.05097      1.19870      1.43612         0.017147      0.012012     -0.018114
     -1.32386      8.80066     10.45500         0.009421     -0.004854      0.002103
     -0.03169      5.32555     11.41131         0.030557     -0.008500      0.007403
     -1.71383      6.76255      6.92098         0.015204     -0.033991     -0.010793
      2.44929      6.48375      7.19826        -0.011066     -0.005562      0.002256
      7.14560      1.79170      6.62954         0.011133      0.006647      0.004379
      5.20283     10.61044     11.87499         0.080678     -0.127275     -0.009141
      6.76239      9.78095      1.80871        -0.008847     -0.000255     -0.017656
     -5.07172     10.48050     12.61299        -0.023727     -0.039327     -0.010039
      8.62635      3.07614      3.27662         0.006108     -0.013893      0.012502
      5.21614      5.07436      7.04040        -0.012272     -0.059763      0.006892
      4.85908      3.07390      2.29815        -0.004643      0.008163      0.015658
      2.46709      8.99854     11.43919         0.008850      0.007810      0.006089
      0.44912     10.01019      7.15516         0.104120      0.007897      0.026091
      9.43126      4.93680      6.93780         0.016589      0.007939     -0.002485
      0.25498      2.31214     11.40692        -0.001154     -0.009793     -0.012502
      2.06092      1.20653      2.22161        -0.005814      0.000497      0.004906
      6.93454      6.28759      2.70102        -0.031535     -0.000931      0.002040
     11.13482      3.59471      2.11386        -0.001440      0.007088     -0.010225
     -2.36045     10.95331     11.58505        -0.007616     -0.007082     -0.008642
     -1.92368      3.75138     11.02454         0.006341     -0.013499     -0.024076
     -2.11709      3.90851      6.80977         0.033718      0.004964      0.004500
      4.85182      7.53667      7.37020        -0.035517      0.014518      0.047593
      5.22123      0.15567      6.48533        -0.002500     -0.029540      0.000401
      4.71599      7.88965     11.31515        -0.011490     -0.006789     -0.003359
      4.83359      8.21399      2.84674        -0.012308      0.040256     -0.005161
      4.32161      0.25914      2.65391         0.030091      0.016059      0.018225
     -4.04306      7.62067      6.51166        -0.026793     -0.007667     -0.017446
      2.29476      3.73827     11.57653         0.009726      0.009787     -0.014641
      2.62234      3.98575      1.59132        -0.001297     -0.006551      0.000526
      2.97733     11.71511     11.34005         0.103645      0.005287      0.055091
      8.65211      8.08789      3.10316         0.000676      0.018774     -0.002703
      2.44792     11.55118      6.98139         0.017679      0.031663     -0.003902
      2.87859      4.01642      7.44774        -0.017866      0.027648      0.002229
     -4.10295      8.32834     11.38930        -0.033987      0.013415      0.014780
      9.60192      0.96895      1.98800         0.048250     -0.014065     -0.018062
     -0.12826      2.98064      2.01411        -0.019828     -0.001662     -0.004612
      0.22880     10.79908     11.32157         0.005452     -0.004935      0.005461
     -2.35853      6.19789     11.12351         0.060978     -0.083112     -0.031947
      0.55206      4.90141      7.03576        -0.072020     -0.008676     -0.027669
      2.76092      9.09749      7.12555         0.008449      0.025030     -0.001058
      4.76826      2.59816      6.84772        -0.020239      0.008737      0.005931
      7.23906      8.58352     12.10839         0.089926      0.012916      0.022730
      4.27236     10.62232      2.06273         0.015364      0.010697     -0.005428
      2.53935      1.27615     11.56978         0.090974     -0.122274     -0.051714
      9.38515      5.73967      2.55254        -0.018301     -0.013328     -0.006133
      7.12334      6.69625      7.06984         0.060997      0.002828      0.013248
      7.03445      1.14956      2.36435         0.003646      0.003435     -0.002561
     -2.25335      9.17973      7.16777        -0.014503     -0.034130     -0.000606
      2.63887      6.52704     11.50433        -0.015942      0.006060      0.001119
      4.21909      5.43153      2.86165        -0.062290     -0.082118      0.003123
     11.75416      1.43373     11.94528         0.008381     -0.045296      0.006691
     -4.35585     10.39526      1.98344        -0.001141     -0.019798      0.001459
      9.88906      2.54466      6.39047         0.014213      0.006835     -0.012703
     -1.27237      3.13980     13.49121         0.013028      0.010379      0.004370
     -1.26140     11.10132      9.16896         0.003637      0.003260      0.016553
     -1.12778      5.16792      9.17536         0.012407     -0.001846     -0.059842
      3.16137      7.73151      9.39232        -0.019148      0.008375      0.037106
      5.55151      1.83978      4.66530        -0.005380      0.005085     -0.041906
      4.82611      8.81913      0.23836        -0.005049     -0.016842     -0.064266
      3.44865      0.36550      0.32336         0.009315     -0.009254      0.007684
     10.62342      4.36650      4.79290         0.020878      0.008647     -0.026138
      5.44367      6.62165      5.12765        -0.011183      0.025716     -0.012802
     -3.17951      7.49026      8.82567         0.001139     -0.006261     -0.000234
      1.73512      5.25428      9.24470        -0.005201      0.004601     -0.003855
      3.01685      3.48663      3.94802        -0.011690     -0.023383      0.007928
      3.77060     11.69320     13.65681        -0.003361     -0.004035     -0.006384
      8.80875      8.37185      0.32738         0.004556     -0.009310     -0.021832
      8.67189      0.72154      4.44066        -0.001933     -0.016162      0.015043
      2.02287     10.36278      9.10629         0.011434     -0.002601      0.045598
      1.48141      2.40044     13.54141         0.017680     -0.006998     -0.070870
      8.33748      6.23805      4.72719         0.007962     -0.003134      0.016835
 -----------------------------------------------------------------------------------
    total drift:                               -0.409437      0.183672      0.187981


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.36548304 eV

  energy  without entropy=    -1003.34190664  energy(sigma->0) =    -1003.35369484
 
 d Force =-0.1898622E-02[-0.642E-02, 0.263E-02]  d Energy =-0.2699340E-02 0.801E-03
 d Force = 0.8601416E+00[ 0.821E+00, 0.900E+00]  d Ewald  = 0.1292368E+01-0.432E+00


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


    POTLOK:  cpu time      2.2598: real time      2.2660


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


 stress matrix after NEB project (eV)
      0.16953     -0.14912      0.05018
     -0.14687      0.31246     -0.00594
      0.05254     -0.00439      0.65132
  FORCES: max atom, RMS     0.311828    0.072501
  FORCE total and by dimension    0.756930    0.251662
  Stress total and by dimension    0.774426    0.651324
 Steepest descent step on ions:
 trial-energy change:    0.002699  1 .order    0.001922   -0.002654    0.006497
  (g-gl).g = 0.265E-02      g.g   = 0.265E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.263E-02   g(Stress)= 0.272E-04 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.20646  (harmonic =   0.29000) maximal distance =0.00048059
 next E    = -1003.368449   (d E  =  -0.00027)


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


    WAVPRE:  cpu time      0.0189: real time      0.0191
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44896.59 KBytes
  max/ min on nodes  :       1707.47       1009.57

    ORTHCH:  cpu time      0.1627: real time      0.1631
    POTLOK:  cpu time      2.2706: real time      2.2768
    EDDIAG:  cpu time      0.4915: real time      0.4932
     LOOP+:  cpu time    100.7031: real time    100.9670


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




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


    TRIAL :  cpu time      2.6281: real time      2.6356
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.6360: real time      2.6435

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.6097521E-03  (-0.5740720E-01)
 number of electron     771.0000016 magnetization       1.0000005
 augmentation part      164.0200362 magnetization       0.5188834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.69607926
  Ewald energy   TEWEN  =     -6395.96324012
  -Hartree energ DENC   =    -63333.21020641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.15104400
  PAW double counting   =     84639.42704060   -92075.39376199
  entropy T*S    EENTRO =        -0.02473479
  eigenvalues    EBANDS =    -21645.32514788
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36608574 eV

  energy without entropy =    -1003.34135094  energy(sigma->0) =    -1003.35371834


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




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


    TRIAL :  cpu time      3.3237: real time      3.3333
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.3253: real time      3.3352

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.3183092E-02  (-0.3183091E-02)
 number of electron     771.0000016 magnetization       1.0000005
 augmentation part      164.0200362 magnetization       0.5188834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.69607926
  Ewald energy   TEWEN  =     -6395.96324012
  -Hartree energ DENC   =    -63333.21020641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.15104400
  PAW double counting   =     84639.42704060   -92075.39376199
  entropy T*S    EENTRO =        -0.02473470
  eigenvalues    EBANDS =    -21645.32833107
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36926883 eV

  energy without entropy =    -1003.34453413  energy(sigma->0) =    -1003.35690148


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




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


    TRIAL :  cpu time      3.2406: real time      3.2499
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.2425: real time      3.2518

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) :-0.1393653E-03  (-0.1393649E-03)
 number of electron     771.0000016 magnetization       1.0000005
 augmentation part      164.0200362 magnetization       0.5188834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.69607926
  Ewald energy   TEWEN  =     -6395.96324012
  -Hartree energ DENC   =    -63333.21020641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.15104400
  PAW double counting   =     84639.42704060   -92075.39376199
  entropy T*S    EENTRO =        -0.02473464
  eigenvalues    EBANDS =    -21645.32847049
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36940819 eV

  energy without entropy =    -1003.34467355  energy(sigma->0) =    -1003.35704087


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




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


    TRIAL :  cpu time      2.8354: real time      2.8436
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8371: real time      2.8456

 eigenvalue-minimisations  :  3260
 total energy-change (2. order) :-0.1173058E-04  (-0.1173067E-04)
 number of electron     771.0000016 magnetization       1.0000005
 augmentation part      164.0200362 magnetization       0.5188834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.69607926
  Ewald energy   TEWEN  =     -6395.96324012
  -Hartree energ DENC   =    -63333.21020641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.15104400
  PAW double counting   =     84639.42704060   -92075.39376199
  entropy T*S    EENTRO =        -0.02473464
  eigenvalues    EBANDS =    -21645.32848222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36941992 eV

  energy without entropy =    -1003.34468529  energy(sigma->0) =    -1003.35705260


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




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


    TRIAL :  cpu time      2.1083: real time      2.1143
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1662: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time      2.2762: real time      2.2829

 eigenvalue-minimisations  :  1900
 total energy-change (2. order) :-0.8556963E-06  (-0.8550424E-06)
 number of electron     771.0000014 magnetization       1.0000005
 augmentation part      164.0223893 magnetization       0.5073068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.69607926
  Ewald energy   TEWEN  =     -6395.96324012
  -Hartree energ DENC   =    -63333.21020641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.15104400
  PAW double counting   =     84639.42704060   -92075.39376199
  entropy T*S    EENTRO =        -0.02473464
  eigenvalues    EBANDS =    -21645.32848308
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36942078 eV

  energy without entropy =    -1003.34468614  energy(sigma->0) =    -1003.35705346


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




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


    POTLOK:  cpu time      0.4966: real time      0.4982
    SETDIJ:  cpu time      1.7642: real time      1.7690
    TRIAL :  cpu time      1.7866: real time      1.7918
    CORREC:  cpu time      3.1412: real time      3.1505
    CHARGE:  cpu time      0.1444: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.3341: real time      7.3555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9692207E-02  (-0.6950948E-02)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0048134 magnetization       0.5129823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.69607926
  Ewald energy   TEWEN  =     -6395.96324012
  -Hartree energ DENC   =    -63341.79243330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.40968025
  PAW double counting   =     84639.27430906   -92075.72874739
  entropy T*S    EENTRO =        -0.02408797
  eigenvalues    EBANDS =    -21636.50748330
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.35972857 eV

  energy without entropy =    -1003.33564060  energy(sigma->0) =    -1003.34768459


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




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


    POTLOK:  cpu time      0.4967: real time      0.4980
    SETDIJ:  cpu time      1.8386: real time      1.8437
    TRIAL :  cpu time      1.7718: real time      1.7770
    CORREC:  cpu time      3.1377: real time      3.1454
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3840: real time      7.4040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6516378E-02  (-0.1790449E-02)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0112761 magnetization       0.5170613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.69607926
  Ewald energy   TEWEN  =     -6395.96324012
  -Hartree energ DENC   =    -63336.55971776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.26955229
  PAW double counting   =     84632.64132191   -92067.49413625
  entropy T*S    EENTRO =        -0.02365969
  eigenvalues    EBANDS =    -21643.20885792
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36624495 eV

  energy without entropy =    -1003.34258526  energy(sigma->0) =    -1003.35441511


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




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


    POTLOK:  cpu time      0.4539: real time      0.4550
    SETDIJ:  cpu time      1.8422: real time      1.8466
    TRIAL :  cpu time      1.8128: real time      1.8176
    CORREC:  cpu time      3.1812: real time      3.1890
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.4272: real time      7.4460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1779012E-02  (-0.8536760E-04)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0103326 magnetization       0.5179074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.69607926
  Ewald energy   TEWEN  =     -6395.96324012
  -Hartree energ DENC   =    -63336.31210080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.29833848
  PAW double counting   =     84631.56318987   -92067.18079477
  entropy T*S    EENTRO =        -0.02363588
  eigenvalues    EBANDS =    -21642.72267780
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36802396 eV

  energy without entropy =    -1003.34438808  energy(sigma->0) =    -1003.35620602


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




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


    POTLOK:  cpu time      0.4234: real time      0.4244
    SETDIJ:  cpu time      1.8362: real time      1.8406
    TRIAL :  cpu time      1.7772: real time      1.7817
    CORREC:  cpu time      3.1632: real time      3.1710
    CHARGE:  cpu time      0.1655: real time      0.1659
    --------------------------------------------
      LOOP:  cpu time      7.3664: real time      7.3849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8564159E-04  (-0.1356611E-03)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0112677 magnetization       0.5183274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.69607926
  Ewald energy   TEWEN  =     -6395.96324012
  -Hartree energ DENC   =    -63335.89923700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.27960600
  PAW double counting   =     84631.60123807   -92067.16040110
  entropy T*S    EENTRO =        -0.02366672
  eigenvalues    EBANDS =    -21643.17536043
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36810960 eV

  energy without entropy =    -1003.34444289  energy(sigma->0) =    -1003.35627625


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




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


    POTLOK:  cpu time      0.4973: real time      0.4985
    SETDIJ:  cpu time      1.8548: real time      1.8592
    TRIAL :  cpu time      1.7887: real time      1.7932
    CORREC:  cpu time      3.1604: real time      3.1684
    CHARGE:  cpu time      0.1640: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time      7.4661: real time      7.4849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1341232E-03  (-0.1720420E-03)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0096317 magnetization       0.5183716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.69607926
  Ewald energy   TEWEN  =     -6395.96324012
  -Hartree energ DENC   =    -63335.79399111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.26547184
  PAW double counting   =     84632.48742512   -92068.19222962
  entropy T*S    EENTRO =        -0.02363593
  eigenvalues    EBANDS =    -21643.12093398
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36824373 eV

  energy without entropy =    -1003.34460779  energy(sigma->0) =    -1003.35642576


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




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


    POTLOK:  cpu time      0.4993: real time      0.5005
    SETDIJ:  cpu time      1.8576: real time      1.8620
    TRIAL :  cpu time      1.7780: real time      1.7825
    CORREC:  cpu time      3.1781: real time      3.1859
    CHARGE:  cpu time      0.1451: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.4594: real time      7.4777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1704633E-03  (-0.2830016E-04)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0101112 magnetization       0.5178597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.69607926
  Ewald energy   TEWEN  =     -6395.96324012
  -Hartree energ DENC   =    -63334.93738210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.22742670
  PAW double counting   =     84632.83688937   -92068.47925057
  entropy T*S    EENTRO =        -0.02365483
  eigenvalues    EBANDS =    -21644.00214240
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36841419 eV

  energy without entropy =    -1003.34475936  energy(sigma->0) =    -1003.35658677


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




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


    POTLOK:  cpu time      0.4466: real time      0.4476
    SETDIJ:  cpu time      1.8455: real time      1.8499
    TRIAL :  cpu time      1.8391: real time      1.8437
    CORREC:  cpu time      3.2021: real time      3.2100
    CHARGE:  cpu time      0.1459: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.4804: real time      7.4989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2643600E-04  (-0.3431016E-04)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0087292 magnetization       0.5173949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.69607926
  Ewald energy   TEWEN  =     -6395.96324012
  -Hartree energ DENC   =    -63335.05890403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.23017914
  PAW double counting   =     84633.14877350   -92068.86096903
  entropy T*S    EENTRO =        -0.02362771
  eigenvalues    EBANDS =    -21643.81354611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36844063 eV

  energy without entropy =    -1003.34481291  energy(sigma->0) =    -1003.35662677


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




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


    POTLOK:  cpu time      0.4257: real time      0.4268
    SETDIJ:  cpu time      1.8666: real time      1.8710
    TRIAL :  cpu time      1.7805: real time      1.7850
    CORREC:  cpu time      3.1875: real time      3.1953
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.4078: real time      7.4261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3173610E-04  (-0.5260603E-04)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0093185 magnetization       0.5163052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.69607926
  Ewald energy   TEWEN  =     -6395.96324012
  -Hartree energ DENC   =    -63334.81391277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.22425854
  PAW double counting   =     84632.96113248   -92068.58957269
  entropy T*S    EENTRO =        -0.02367728
  eigenvalues    EBANDS =    -21644.13643095
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36847236 eV

  energy without entropy =    -1003.34479508  energy(sigma->0) =    -1003.35663372


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




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


    POTLOK:  cpu time      0.4722: real time      0.4733
    SETDIJ:  cpu time      1.9383: real time      1.9428
    TRIAL :  cpu time      1.8005: real time      1.8051
    CORREC:  cpu time      3.2125: real time      3.2204
    CHARGE:  cpu time      0.1466: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time      7.5709: real time      7.5899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4226732E-04  (-0.4174559E-04)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0091869 magnetization       0.5174305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.69607926
  Ewald energy   TEWEN  =     -6395.96324012
  -Hartree energ DENC   =    -63335.16396554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.23655948
  PAW double counting   =     84633.59538988   -92069.33615014
  entropy T*S    EENTRO =        -0.02363624
  eigenvalues    EBANDS =    -21643.68635177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36851463 eV

  energy without entropy =    -1003.34487839  energy(sigma->0) =    -1003.35669651


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




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


    POTLOK:  cpu time      0.4886: real time      0.4898
    SETDIJ:  cpu time      1.8553: real time      1.8597
    TRIAL :  cpu time      1.7847: real time      1.7893
    CORREC:  cpu time      3.1418: real time      3.1495
    CHARGE:  cpu time      0.1430: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.4142: real time      7.4329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4204577E-04  (-0.2293089E-04)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0109249 magnetization       0.5180063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.69607926
  Ewald energy   TEWEN  =     -6395.96324012
  -Hartree energ DENC   =    -63334.87275685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.22847018
  PAW double counting   =     84633.19133402   -92068.86741583
  entropy T*S    EENTRO =        -0.02366188
  eigenvalues    EBANDS =    -21644.03423270
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36855668 eV

  energy without entropy =    -1003.34489480  energy(sigma->0) =    -1003.35672574


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




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


    POTLOK:  cpu time      0.4348: real time      0.4358
    SETDIJ:  cpu time      1.8435: real time      1.8479
    TRIAL :  cpu time      1.8296: real time      1.8343
    CORREC:  cpu time      3.1824: real time      3.1902
    CHARGE:  cpu time      0.1427: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.4340: real time      7.4524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2420068E-04  (-0.6252816E-05)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0111798 magnetization       0.5182488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.69607926
  Ewald energy   TEWEN  =     -6395.96324012
  -Hartree energ DENC   =    -63335.05813822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.23288060
  PAW double counting   =     84633.39009236   -92069.15109850
  entropy T*S    EENTRO =        -0.02364743
  eigenvalues    EBANDS =    -21643.76833597
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36858088 eV

  energy without entropy =    -1003.34493345  energy(sigma->0) =    -1003.35675716


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




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4909: real time      0.4921
    SETDIJ:  cpu time      1.9285: real time      1.9331
    TRIAL :  cpu time      1.7823: real time      1.7868
    CORREC:  cpu time      3.1891: real time      3.1969
    EDDIAG:  cpu time      0.5087: real time      0.5099
    CHARGE:  cpu time      0.1536: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      8.0538: real time      8.0740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5882976E-05  (-0.2754153E-05)
 number of electron     771.0000013 magnetization       1.0000005
 augmentation part      164.0114608 magnetization       0.5181027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1022.69607926
  Ewald energy   TEWEN  =     -6395.96324012
  -Hartree energ DENC   =    -63334.95949656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.23004003
  PAW double counting   =     84633.24663365   -92068.98857311
  entropy T*S    EENTRO =        -0.02365092
  eigenvalues    EBANDS =    -21643.88322408
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.36858676 eV

  energy without entropy =    -1003.34493584  energy(sigma->0) =    -1003.35676130


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


  average scaling for gradient   0.4903


 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 -90.0723       2 -54.0358       3 -52.6099       4 -54.7697       5 -53.5087
       6 -50.7188       7 -51.8624       8 -51.9714       9 -50.6084      10-104.0706
      11-104.7731      12-104.1814      13-105.0530      14-106.0671      15-104.6088
      16-105.0519      17-106.2132      18-105.4608      19-105.1198      20-105.2954
      21-105.2685      22-104.2234      23-105.5996      24 -85.2307      25 -85.3612
      26 -85.8792      27 -84.4988      28 -84.5077      29 -85.4613      30 -84.6832
      31 -83.9664      32 -86.2406      33 -85.3466      34 -85.0293      35 -84.0913
      36 -85.9855      37 -86.0601      38-126.2605      39-122.8570      40-125.5987
      41-124.9723      42-127.0912      43-125.4954      44-125.5935      45-123.3118
      46-122.9965      47-123.5312      48-126.4045      49-124.7583      50-125.4378
      51-125.3124      52-124.9605      53-126.2124      54-124.3253      55-124.4660
      56-123.8816      57-122.6936      58-126.2018      59-125.0589      60-126.8172
      61-125.2693      62-125.2459      63-123.5973      64-124.3175      65-124.8094
      66-125.4162      67-124.7020      68-125.6750      69-124.2086      70-125.3376
      71-126.8328      72-122.7760      73-126.1251      74-123.9229      75-123.0591
      76-124.9241      77-126.1673      78-126.6055      79-126.6766      80-123.0366
      81-125.9324      82-124.7716      83-124.2700      84-125.6989      85-123.5348
      86-124.8039      87-125.6754      88-124.9360      89-126.8214      90-124.2140
      91-125.0438      92-125.4269      93-123.0230      94-125.5526      95-126.8117
      96-125.3674      97-123.5874      98-124.1846      99-124.7327     100-125.6752
     101-124.4830     102-126.2970     103-125.1388     104-127.1877     105-122.9214
     106-123.7394     107-125.4553     108-125.1679     109-124.6649
 
 
 
 E-fermi :  -1.2756     XC(G=0):  -6.8212     alpha+bet : -6.2831

 Fermi energy:        -1.2756021503

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7215      1.00000
      2    -139.9797      1.00000
      3    -139.4669      1.00000
      4    -138.5438      1.00000
      5    -137.9028      1.00000
      6    -137.7988      1.00000
      7    -136.6525      1.00000
      8    -136.5341      1.00000
      9    -117.9079      1.00000
     10    -107.0355      1.00000
     11    -106.8916      1.00000
     12    -106.4223      1.00000
     13    -106.2844      1.00000
     14    -106.1226      1.00000
     15    -106.0909      1.00000
     16    -105.9429      1.00000
     17    -105.8735      1.00000
     18    -105.8734      1.00000
     19    -105.5954      1.00000
     20    -105.4323      1.00000
     21    -105.0464      1.00000
     22    -105.0060      1.00000
     23    -104.8937      1.00000
     24     -94.9605      1.00000
     25     -94.9450      1.00000
     26     -94.9143      1.00000
     27     -94.2255      1.00000
     28     -94.1933      1.00000
     29     -94.1712      1.00000
     30     -93.7400      1.00000
     31     -93.6939      1.00000
     32     -93.5909      1.00000
     33     -92.8210      1.00000
     34     -92.7556      1.00000
     35     -92.6985      1.00000
     36     -92.1912      1.00000
     37     -92.0881      1.00000
     38     -92.0859      1.00000
     39     -92.0722      1.00000
     40     -91.9778      1.00000
     41     -91.9762      1.00000
     42     -90.8766      1.00000
     43     -90.8655      1.00000
     44     -90.8589      1.00000
     45     -90.7625      1.00000
     46     -90.7476      1.00000
     47     -90.7359      1.00000
     48     -74.1822      1.00000
     49     -73.9681      1.00000
     50     -73.1480      1.00000
     51     -66.8010      1.00000
     52     -66.7522      1.00000
     53     -66.7403      1.00000
     54     -66.6508      1.00000
     55     -66.6108      1.00000
     56     -66.5988      1.00000
     57     -66.1739      1.00000
     58     -66.1483      1.00000
     59     -66.1305      1.00000
     60     -66.0371      1.00000
     61     -66.0204      1.00000
     62     -65.9819      1.00000
     63     -65.8905      1.00000
     64     -65.8510      1.00000
     65     -65.8492      1.00000
     66     -65.8460      1.00000
     67     -65.8114      1.00000
     68     -65.7579      1.00000
     69     -65.7036      1.00000
     70     -65.6818      1.00000
     71     -65.6446      1.00000
     72     -65.6441      1.00000
     73     -65.6283      1.00000
     74     -65.6017      1.00000
     75     -65.5955      1.00000
     76     -65.5680      1.00000
     77     -65.5612      1.00000
     78     -65.3725      1.00000
     79     -65.3288      1.00000
     80     -65.2691      1.00000
     81     -65.1774      1.00000
     82     -65.1597      1.00000
     83     -65.1451      1.00000
     84     -64.8186      1.00000
     85     -64.7831      1.00000
     86     -64.7589      1.00000
     87     -64.7364      1.00000
     88     -64.7222      1.00000
     89     -64.7061      1.00000
     90     -64.6588      1.00000
     91     -64.6287      1.00000
     92     -64.5780      1.00000
     93     -25.8694      1.00000
     94     -25.7124      1.00000
     95     -25.2063      1.00000
     96     -24.9786      1.00000
     97     -24.9250      1.00000
     98     -24.7527      1.00000
     99     -24.7454      1.00000
    100     -24.6968      1.00000
    101     -24.4974      1.00000
    102     -23.9570      1.00000
    103     -23.8496      1.00000
    104     -23.7988      1.00000
    105     -23.7326      1.00000
    106     -23.6299      1.00000
    107     -23.4837      1.00000
    108     -23.2790      1.00000
    109     -23.2654      1.00000
    110     -23.2004      1.00000
    111     -23.0862      1.00000
    112     -23.0163      1.00000
    113     -22.9703      1.00000
    114     -22.9258      1.00000
    115     -22.9173      1.00000
    116     -22.8134      1.00000
    117     -22.7295      1.00000
    118     -22.7011      1.00000
    119     -22.5596      1.00000
    120     -22.4536      1.00000
    121     -22.4141      1.00000
    122     -22.3679      1.00000
    123     -22.2765      1.00000
    124     -22.1534      1.00000
    125     -22.1440      1.00000
    126     -22.1183      1.00000
    127     -22.0811      1.00000
    128     -22.0270      1.00000
    129     -21.9706      1.00000
    130     -21.9568      1.00000
    131     -21.8875      1.00000
    132     -21.8668      1.00000
    133     -21.6663      1.00000
    134     -21.6246      1.00000
    135     -21.5930      1.00000
    136     -21.5309      1.00000
    137     -21.4186      1.00000
    138     -21.3893      1.00000
    139     -21.3685      1.00000
    140     -21.3413      1.00000
    141     -21.3108      1.00000
    142     -21.1491      1.00000
    143     -21.0944      1.00000
    144     -21.0067      1.00000
    145     -20.9805      1.00000
    146     -20.8866      1.00000
    147     -20.8240      1.00000
    148     -20.7783      1.00000
    149     -20.7467      1.00000
    150     -20.6223      1.00000
    151     -20.5573      1.00000
    152     -20.3265      1.00000
    153     -20.2472      1.00000
    154     -20.1543      1.00000
    155     -19.8631      1.00000
    156     -19.7844      1.00000
    157     -19.7094      1.00000
    158     -19.5372      1.00000
    159     -19.2057      1.00000
    160     -19.1794      1.00000
    161     -19.0759      1.00000
    162     -19.0114      1.00000
    163     -18.9382      1.00000
    164     -18.8293      1.00000
    165     -14.3842      1.00000
    166     -14.0742      1.00000
    167     -13.1612      1.00000
    168     -13.1123      1.00000
    169     -12.8232      1.00000
    170     -12.4124      1.00000
    171     -12.2086      1.00000
    172     -12.0918      1.00000
    173     -11.8134      1.00000
    174     -11.5133      1.00000
    175     -11.3714      1.00000
    176     -11.2910      1.00000
    177     -11.0901      1.00000
    178     -11.0213      1.00000
    179     -10.9948      1.00000
    180     -10.9308      1.00000
    181     -10.6079      1.00000
    182     -10.5038      1.00000
    183     -10.4283      1.00000
    184     -10.3937      1.00000
    185     -10.3135      1.00000
    186     -10.1417      1.00000
    187      -9.9874      1.00000
    188      -9.8923      1.00000
    189      -9.7631      1.00000
    190      -9.6580      1.00000
    191      -9.6094      1.00000
    192      -9.5784      1.00000
    193      -9.5285      1.00000
    194      -9.4800      1.00000
    195      -9.4383      1.00000
    196      -9.3849      1.00000
    197      -9.2732      1.00000
    198      -9.1677      1.00000
    199      -9.1438      1.00000
    200      -8.9864      1.00000
    201      -8.8857      1.00000
    202      -8.8117      1.00000
    203      -8.7678      1.00000
    204      -8.7311      1.00000
    205      -8.6885      1.00000
    206      -8.6407      1.00000
    207      -8.5540      1.00000
    208      -8.4993      1.00000
    209      -8.3653      1.00000
    210      -8.3016      1.00000
    211      -8.2700      1.00000
    212      -8.2129      1.00000
    213      -8.1772      1.00000
    214      -8.0944      1.00000
    215      -8.0248      1.00000
    216      -7.9760      1.00000
    217      -7.8757      1.00000
    218      -7.8591      1.00000
    219      -7.8387      1.00000
    220      -7.8048      1.00000
    221      -7.7901      1.00000
    222      -7.7380      1.00000
    223      -7.6878      1.00000
    224      -7.6345      1.00000
    225      -7.5654      1.00000
    226      -7.5198      1.00000
    227      -7.4704      1.00000
    228      -7.4406      1.00000
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    392       4.6308      0.00000
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    414       6.3111      0.00000
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    418       6.5962      0.00000
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    520       9.8472      0.00000
 Fermi energy:        -1.2756021503

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7215      1.00000
      2    -139.9797      1.00000
      3    -139.4654      1.00000
      4    -138.5438      1.00000
      5    -137.9028      1.00000
      6    -137.7988      1.00000
      7    -136.6526      1.00000
      8    -136.5357      1.00000
      9    -117.0456      1.00000
     10    -107.0355      1.00000
     11    -106.8916      1.00000
     12    -106.4223      1.00000
     13    -106.2844      1.00000
     14    -106.1226      1.00000
     15    -106.0909      1.00000
     16    -105.9429      1.00000
     17    -105.8735      1.00000
     18    -105.8734      1.00000
     19    -105.5954      1.00000
     20    -105.4323      1.00000
     21    -105.0464      1.00000
     22    -105.0061      1.00000
     23    -104.8939      1.00000
     24     -94.9605      1.00000
     25     -94.9450      1.00000
     26     -94.9143      1.00000
     27     -94.2255      1.00000
     28     -94.1933      1.00000
     29     -94.1712      1.00000
     30     -93.7386      1.00000
     31     -93.6923      1.00000
     32     -93.5874      1.00000
     33     -92.8210      1.00000
     34     -92.7556      1.00000
     35     -92.6986      1.00000
     36     -92.1912      1.00000
     37     -92.0881      1.00000
     38     -92.0860      1.00000
     39     -92.0722      1.00000
     40     -91.9779      1.00000
     41     -91.9762      1.00000
     42     -90.8766      1.00000
     43     -90.8655      1.00000
     44     -90.8589      1.00000
     45     -90.7646      1.00000
     46     -90.7501      1.00000
     47     -90.7381      1.00000
     48     -72.9810      1.00000
     49     -72.9519      1.00000
     50     -72.8606      1.00000
     51     -66.8010      1.00000
     52     -66.7521      1.00000
     53     -66.7402      1.00000
     54     -66.6508      1.00000
     55     -66.6108      1.00000
     56     -66.5988      1.00000
     57     -66.1739      1.00000
     58     -66.1483      1.00000
     59     -66.1305      1.00000
     60     -66.0370      1.00000
     61     -66.0203      1.00000
     62     -65.9818      1.00000
     63     -65.8905      1.00000
     64     -65.8510      1.00000
     65     -65.8492      1.00000
     66     -65.8460      1.00000
     67     -65.8114      1.00000
     68     -65.7579      1.00000
     69     -65.7037      1.00000
     70     -65.6818      1.00000
     71     -65.6446      1.00000
     72     -65.6442      1.00000
     73     -65.6284      1.00000
     74     -65.6016      1.00000
     75     -65.5955      1.00000
     76     -65.5680      1.00000
     77     -65.5612      1.00000
     78     -65.3725      1.00000
     79     -65.3288      1.00000
     80     -65.2693      1.00000
     81     -65.1774      1.00000
     82     -65.1597      1.00000
     83     -65.1451      1.00000
     84     -64.8186      1.00000
     85     -64.7831      1.00000
     86     -64.7591      1.00000
     87     -64.7367      1.00000
     88     -64.7222      1.00000
     89     -64.7064      1.00000
     90     -64.6591      1.00000
     91     -64.6291      1.00000
     92     -64.5783      1.00000
     93     -25.8694      1.00000
     94     -25.7044      1.00000
     95     -25.2039      1.00000
     96     -24.9773      1.00000
     97     -24.9248      1.00000
     98     -24.7515      1.00000
     99     -24.7453      1.00000
    100     -24.6680      1.00000
    101     -24.4969      1.00000
    102     -23.9570      1.00000
    103     -23.8000      1.00000
    104     -23.7870      1.00000
    105     -23.7323      1.00000
    106     -23.6296      1.00000
    107     -23.4830      1.00000
    108     -23.2747      1.00000
    109     -23.2577      1.00000
    110     -23.1867      1.00000
    111     -23.0858      1.00000
    112     -23.0145      1.00000
    113     -22.9663      1.00000
    114     -22.9231      1.00000
    115     -22.9169      1.00000
    116     -22.8100      1.00000
    117     -22.7270      1.00000
    118     -22.6821      1.00000
    119     -22.5308      1.00000
    120     -22.4533      1.00000
    121     -22.4137      1.00000
    122     -22.3670      1.00000
    123     -22.2761      1.00000
    124     -22.1532      1.00000
    125     -22.1438      1.00000
    126     -22.1165      1.00000
    127     -22.0805      1.00000
    128     -22.0255      1.00000
    129     -21.9701      1.00000
    130     -21.9563      1.00000
    131     -21.8862      1.00000
    132     -21.8666      1.00000
    133     -21.6633      1.00000
    134     -21.6245      1.00000
    135     -21.5929      1.00000
    136     -21.4950      1.00000
    137     -21.4179      1.00000
    138     -21.3892      1.00000
    139     -21.3411      1.00000
    140     -21.3323      1.00000
    141     -21.1770      1.00000
    142     -21.1487      1.00000
    143     -21.0934      1.00000
    144     -21.0059      1.00000
    145     -20.9771      1.00000
    146     -20.8836      1.00000
    147     -20.8204      1.00000
    148     -20.7738      1.00000
    149     -20.7433      1.00000
    150     -20.6216      1.00000
    151     -20.5518      1.00000
    152     -20.2896      1.00000
    153     -20.1856      1.00000
    154     -20.1540      1.00000
    155     -19.8621      1.00000
    156     -19.7802      1.00000
    157     -19.7090      1.00000
    158     -19.5277      1.00000
    159     -19.2007      1.00000
    160     -19.0987      1.00000
    161     -19.0313      1.00000
    162     -18.9442      1.00000
    163     -18.8440      1.00000
    164     -18.7642      1.00000
    165     -14.3841      1.00000
    166     -14.0707      1.00000
    167     -13.1600      1.00000
    168     -13.1047      1.00000
    169     -12.8160      1.00000
    170     -12.4107      1.00000
    171     -12.2037      1.00000
    172     -12.0909      1.00000
    173     -11.8131      1.00000
    174     -11.5127      1.00000
    175     -11.3698      1.00000
    176     -11.2872      1.00000
    177     -11.0811      1.00000
    178     -11.0211      1.00000
    179     -10.9913      1.00000
    180     -10.9247      1.00000
    181     -10.6026      1.00000
    182     -10.4895      1.00000
    183     -10.4265      1.00000
    184     -10.3901      1.00000
    185     -10.3102      1.00000
    186     -10.1405      1.00000
    187      -9.9832      1.00000
    188      -9.8897      1.00000
    189      -9.7553      1.00000
    190      -9.6568      1.00000
    191      -9.6062      1.00000
    192      -9.5766      1.00000
    193      -9.5242      1.00000
    194      -9.4784      1.00000
    195      -9.4339      1.00000
    196      -9.3750      1.00000
    197      -9.2644      1.00000
    198      -9.1645      1.00000
    199      -9.1088      1.00000
    200      -8.9778      1.00000
    201      -8.8847      1.00000
    202      -8.8104      1.00000
    203      -8.7659      1.00000
    204      -8.7246      1.00000
    205      -8.6632      1.00000
    206      -8.6383      1.00000
    207      -8.5500      1.00000
    208      -8.4895      1.00000
    209      -8.3415      1.00000
    210      -8.2969      1.00000
    211      -8.2689      1.00000
    212      -8.2075      1.00000
    213      -8.1764      1.00000
    214      -8.0862      1.00000
    215      -8.0199      1.00000
    216      -7.9742      1.00000
    217      -7.8726      1.00000
    218      -7.8547      1.00000
    219      -7.8311      1.00000
    220      -7.8018      1.00000
    221      -7.7752      1.00000
    222      -7.7247      1.00000
    223      -7.6599      1.00000
    224      -7.6309      1.00000
    225      -7.5451      1.00000
    226      -7.5177      1.00000
    227      -7.4521      1.00000
    228      -7.3865      1.00000
    229      -7.2951      1.00000
    230      -7.2422      1.00000
    231      -7.2047      1.00000
    232      -7.1538      1.00000
    233      -7.0288      1.00000
    234      -6.9941      1.00000
    235      -6.9347      1.00000
    236      -6.8416      1.00000
    237      -6.8366      1.00000
    238      -6.7877      1.00000
    239      -6.7050      1.00000
    240      -6.6294      1.00000
    241      -6.6232      1.00000
    242      -6.6023      1.00000
    243      -6.5122      1.00000
    244      -6.4432      1.00000
    245      -6.4099      1.00000
    246      -6.3704      1.00000
    247      -6.3535      1.00000
    248      -6.3276      1.00000
    249      -6.2546      1.00000
    250      -6.2144      1.00000
    251      -6.1487      1.00000
    252      -6.1102      1.00000
    253      -6.0914      1.00000
    254      -6.0460      1.00000
    255      -6.0195      1.00000
    256      -6.0052      1.00000
    257      -5.9851      1.00000
    258      -5.9462      1.00000
    259      -5.8779      1.00000
    260      -5.8757      1.00000
    261      -5.8339      1.00000
    262      -5.7958      1.00000
    263      -5.7813      1.00000
    264      -5.7556      1.00000
    265      -5.7033      1.00000
    266      -5.6711      1.00000
    267      -5.6302      1.00000
    268      -5.6206      1.00000
    269      -5.6007      1.00000
    270      -5.5884      1.00000
    271      -5.5271      1.00000
    272      -5.5034      1.00000
    273      -5.4988      1.00000
    274      -5.4898      1.00000
    275      -5.4581      1.00000
    276      -5.4404      1.00000
    277      -5.4351      1.00000
    278      -5.3763      1.00000
    279      -5.3605      1.00000
    280      -5.3307      1.00000
    281      -5.3012      1.00000
    282      -5.2359      1.00000
    283      -5.2178      1.00000
    284      -5.2002      1.00000
    285      -5.1650      1.00000
    286      -5.1553      1.00000
    287      -5.1009      1.00000
    288      -5.0731      1.00000
    289      -5.0565      1.00000
    290      -5.0097      1.00000
    291      -4.9972      1.00000
    292      -4.9549      1.00000
    293      -4.9310      1.00000
    294      -4.8756      1.00000
    295      -4.8595      1.00000
    296      -4.8428      1.00000
    297      -4.8198      1.00000
    298      -4.7970      1.00000
    299      -4.7726      1.00000
    300      -4.7338      1.00000
    301      -4.7238      1.00000
    302      -4.6840      1.00000
    303      -4.6468      1.00000
    304      -4.6307      1.00000
    305      -4.5880      1.00000
    306      -4.5645      1.00000
    307      -4.5052      1.00000
    308      -4.4774      1.00000
    309      -4.4457      1.00000
    310      -4.4035      1.00000
    311      -4.3802      1.00000
    312      -4.3547      1.00000
    313      -4.3383      1.00000
    314      -4.3247      1.00000
    315      -4.2882      1.00000
    316      -4.2604      1.00000
    317      -4.2468      1.00000
    318      -4.2196      1.00000
    319      -4.2005      1.00000
    320      -4.1652      1.00000
    321      -4.1332      1.00000
    322      -4.1171      1.00000
    323      -4.1031      1.00000
    324      -4.0786      1.00000
    325      -4.0659      1.00000
    326      -4.0255      1.00000
    327      -3.9471      1.00000
    328      -3.9361      1.00000
    329      -3.9042      1.00000
    330      -3.8727      1.00000
    331      -3.8551      1.00000
    332      -3.8073      1.00000
    333      -3.7910      1.00000
    334      -3.7150      1.00000
    335      -3.6982      1.00000
    336      -3.6793      1.00000
    337      -3.6504      1.00000
    338      -3.6017      1.00000
    339      -3.5896      1.00000
    340      -3.5583      1.00000
    341      -3.5416      1.00000
    342      -3.4653      1.00000
    343      -3.4464      1.00000
    344      -3.3704      1.00000
    345      -3.3558      1.00000
    346      -3.3487      1.00000
    347      -3.2965      1.00000
    348      -3.2663      1.00000
    349      -3.2440      1.00000
    350      -3.2434      1.00000
    351      -3.2068      1.00000
    352      -3.1924      1.00000
    353      -3.1395      1.00000
    354      -3.1084      1.00000
    355      -3.0756      1.00000
    356      -3.0601      1.00000
    357      -3.0410      1.00000
    358      -3.0233      1.00000
    359      -2.9700      1.00000
    360      -2.9094      1.00000
    361      -2.8939      1.00000
    362      -2.8718      1.00000
    363      -2.8393      1.00000
    364      -2.8246      1.00000
    365      -2.8032      1.00000
    366      -2.7839      1.00000
    367      -2.7297      1.00000
    368      -2.7179      1.00000
    369      -2.7040      1.00000
    370      -2.6502      1.00000
    371      -2.6030      1.00000
    372      -2.5669      1.00000
    373      -2.5086      1.00000
    374      -2.4598      1.00000
    375      -2.3945      1.00000
    376      -2.3586      1.00000
    377      -2.2024      1.00000
    378      -2.0871      1.00000
    379      -1.9535      1.00000
    380      -1.8008      1.00000
    381      -1.7005      1.00000
    382      -1.6915      1.00000
    383      -1.6131      1.00000
    384      -1.5069      1.00000
    385      -1.2964      0.72365
    386      -1.2544      0.27635
    387       2.9406      0.00000
    388       3.4098      0.00000
    389       3.6950      0.00000
    390       4.1319      0.00000
    391       4.4976      0.00000
    392       4.6305      0.00000
    393       4.8237      0.00000
    394       4.8999      0.00000
    395       5.1034      0.00000
    396       5.1779      0.00000
    397       5.2179      0.00000
    398       5.4162      0.00000
    399       5.4953      0.00000
    400       5.5941      0.00000
    401       5.7132      0.00000
    402       5.7469      0.00000
    403       5.7819      0.00000
    404       5.8826      0.00000
    405       5.8972      0.00000
    406       5.9631      0.00000
    407       6.0180      0.00000
    408       6.0343      0.00000
    409       6.0755      0.00000
    410       6.0899      0.00000
    411       6.2063      0.00000
    412       6.2435      0.00000
    413       6.2609      0.00000
    414       6.3159      0.00000
    415       6.3586      0.00000
    416       6.4680      0.00000
    417       6.4837      0.00000
    418       6.6006      0.00000
    419       6.6474      0.00000
    420       6.6892      0.00000
    421       6.7222      0.00000
    422       6.7819      0.00000
    423       6.8416      0.00000
    424       6.8555      0.00000
    425       6.8880      0.00000
    426       6.9255      0.00000
    427       6.9478      0.00000
    428       6.9986      0.00000
    429       7.0306      0.00000
    430       7.0839      0.00000
    431       7.1187      0.00000
    432       7.1615      0.00000
    433       7.1873      0.00000
    434       7.2649      0.00000
    435       7.2708      0.00000
    436       7.3110      0.00000
    437       7.3570      0.00000
    438       7.3809      0.00000
    439       7.4157      0.00000
    440       7.4599      0.00000
    441       7.4803      0.00000
    442       7.4922      0.00000
    443       7.5182      0.00000
    444       7.5654      0.00000
    445       7.5738      0.00000
    446       7.6343      0.00000
    447       7.6529      0.00000
    448       7.6793      0.00000
    449       7.7052      0.00000
    450       7.7141      0.00000
    451       7.7480      0.00000
    452       7.7800      0.00000
    453       7.8088      0.00000
    454       7.8418      0.00000
    455       7.8773      0.00000
    456       7.9172      0.00000
    457       7.9296      0.00000
    458       7.9604      0.00000
    459       7.9829      0.00000
    460       8.0026      0.00000
    461       8.0576      0.00000
    462       8.0729      0.00000
    463       8.1026      0.00000
    464       8.1180      0.00000
    465       8.1443      0.00000
    466       8.1640      0.00000
    467       8.2090      0.00000
    468       8.2596      0.00000
    469       8.2731      0.00000
    470       8.2975      0.00000
    471       8.3089      0.00000
    472       8.3446      0.00000
    473       8.3715      0.00000
    474       8.3904      0.00000
    475       8.4039      0.00000
    476       8.4563      0.00000
    477       8.4698      0.00000
    478       8.5224      0.00000
    479       8.5368      0.00000
    480       8.5496      0.00000
    481       8.5721      0.00000
    482       8.6102      0.00000
    483       8.6195      0.00000
    484       8.6733      0.00000
    485       8.7156      0.00000
    486       8.7498      0.00000
    487       8.7681      0.00000
    488       8.7861      0.00000
    489       8.8215      0.00000
    490       8.8545      0.00000
    491       8.9215      0.00000
    492       8.9608      0.00000
    493       8.9929      0.00000
    494       9.0027      0.00000
    495       9.0381      0.00000
    496       9.0582      0.00000
    497       9.1145      0.00000
    498       9.1504      0.00000
    499       9.1574      0.00000
    500       9.1957      0.00000
    501       9.2336      0.00000
    502       9.2406      0.00000
    503       9.2686      0.00000
    504       9.2903      0.00000
    505       9.3469      0.00000
    506       9.3786      0.00000
    507       9.4233      0.00000
    508       9.4878      0.00000
    509       9.4975      0.00000
    510       9.5186      0.00000
    511       9.5441      0.00000
    512       9.5618      0.00000
    513       9.6300      0.00000
    514       9.6805      0.00000
    515       9.6937      0.00000
    516       9.7619      0.00000
    517       9.7764      0.00000
    518       9.8143      0.00000
    519       9.8366      0.00000
    520       9.8501      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
-79.711  16.847 -16.792   0.030  -0.124  -0.024   0.026  -0.108
 16.847   3.727  -6.525  -0.006   0.021   0.006  -0.005   0.018
-16.792  -6.525  15.654   0.012  -0.017  -0.007   0.007  -0.008
  0.030  -0.006   0.012 -75.697  -0.120   0.304 -65.966  -0.102
 -0.124   0.021  -0.017  -0.120 -76.141   0.007  -0.102 -66.325
 -0.024   0.006  -0.007   0.304   0.007 -75.855   0.257   0.008
  0.026  -0.005   0.007 -65.966  -0.102   0.257 -57.537  -0.087
 -0.108   0.018  -0.008  -0.102 -66.325   0.008  -0.087 -57.828
 -0.020   0.005  -0.006   0.257   0.008 -66.099   0.217   0.009
  0.021  -0.002  -0.004   7.046  -0.055   0.159   3.729  -0.048
 -0.070   0.005  -0.020  -0.055   6.694  -0.015  -0.048   3.385
 -0.016  -0.001  -0.010   0.159  -0.015   6.959   0.143  -0.019
  0.326  -0.068   0.052  -0.014  -0.004   0.016  -0.011  -0.006
 -0.130   0.023  -0.024  -0.098   0.031  -0.004  -0.085   0.028
 -0.217   0.082  -0.077  -0.004  -0.123  -0.001  -0.002  -0.109
  0.010   0.007   0.002  -0.004  -0.030  -0.099  -0.006  -0.028
 -0.085   0.019  -0.013  -0.022  -0.000  -0.014  -0.020   0.000
 -0.318   0.037   0.021   0.016  -0.007  -0.021   0.013  -0.004
  0.116  -0.015   0.012   0.080  -0.016  -0.007   0.070  -0.015
  0.286  -0.046  -0.145   0.012   0.080  -0.012   0.010   0.073
  0.015  -0.001  -0.052  -0.007   0.012   0.085  -0.004   0.012
  0.086  -0.009  -0.012   0.015   0.002   0.016   0.014   0.002
  0.288   0.017   0.059  -0.015   0.013   0.024  -0.015   0.014
 -0.096   0.004  -0.030  -0.048   0.005   0.013  -0.042   0.002
 -0.318  -0.054  -0.005  -0.017  -0.023   0.021  -0.017  -0.017
 -0.035  -0.020   0.019   0.013   0.005  -0.054   0.014   0.007
 -0.080  -0.007  -0.014  -0.011  -0.003  -0.016  -0.008  -0.003
 -0.004  -0.000   0.012  -0.004   0.007   0.015  -0.004   0.006
 -0.010  -0.000   0.029  -0.003   0.023   0.008  -0.004   0.020
  0.008   0.000  -0.021   0.006  -0.029   0.004  -0.000  -0.024
 -0.009   0.001   0.029  -0.011   0.025   0.017  -0.009   0.015
 -0.011   0.000   0.031   0.004   0.034   0.012   0.003   0.027
  0.002   0.000  -0.006   0.009   0.000  -0.002   0.008  -0.001
  0.000   0.000  -0.000  -0.011   0.001  -0.003  -0.012   0.001
  0.005   0.005   0.003   0.039  -0.039  -0.130   0.032  -0.033
  0.011   0.011   0.009   0.041  -0.166  -0.038   0.032  -0.137
 -0.013  -0.008  -0.002   0.096   0.167  -0.014   0.069   0.141
  0.013   0.008  -0.012   0.056   0.032  -0.110   0.047   0.013
  0.019   0.011  -0.004  -0.014  -0.153   0.061  -0.013  -0.133
 -0.001  -0.002  -0.004  -0.057   0.015   0.033  -0.048   0.011
  0.000  -0.000  -0.001   0.105  -0.003   0.031   0.085  -0.003
 pseudopotential strength for first ion, spin component:           2
-79.688  16.679 -16.669   0.021  -0.120  -0.011   0.019  -0.106
 16.679   3.728  -6.575  -0.002   0.018  -0.000  -0.002   0.015
-16.669  -6.575  15.585   0.003  -0.020   0.003  -0.000  -0.008
  0.021  -0.002   0.003 -75.302  -0.011   0.008 -65.629  -0.010
 -0.120   0.018  -0.020  -0.011 -75.251  -0.001  -0.010 -65.564
 -0.011  -0.000   0.003   0.008  -0.001 -75.300   0.001   0.004
  0.019  -0.002  -0.000 -65.629  -0.010   0.001 -57.250  -0.010
 -0.106   0.015  -0.008  -0.010 -65.564   0.004  -0.010 -57.180
 -0.010  -0.001   0.002   0.001   0.004 -65.623  -0.003   0.007
  0.008  -0.004  -0.001   7.347  -0.004   0.057   3.987  -0.002
 -0.068   0.008   0.000  -0.004   7.191  -0.030  -0.002   3.805
  0.001   0.002  -0.010   0.057  -0.030   7.311   0.062  -0.036
 -0.007  -0.024   0.018  -0.006  -0.011   0.008  -0.006  -0.010
 -0.008  -0.003   0.001  -0.090   0.023  -0.011  -0.079   0.021
  0.051   0.036  -0.033  -0.003  -0.132  -0.006  -0.002  -0.116
  0.003   0.018  -0.011  -0.011  -0.022  -0.085  -0.010  -0.022
  0.006   0.009  -0.006  -0.020   0.003  -0.006  -0.018   0.002
 -0.050   0.020   0.120   0.005   0.002  -0.010   0.004   0.003
  0.007  -0.003  -0.010   0.069  -0.006   0.002   0.061  -0.008
  0.060  -0.029  -0.230   0.009   0.090  -0.005   0.007   0.081
  0.033  -0.008  -0.070   0.002   0.002   0.066   0.003   0.004
  0.015  -0.006  -0.041   0.012  -0.001   0.005   0.012  -0.001
  0.092   0.034  -0.067  -0.001   0.003   0.009  -0.001   0.005
 -0.007   0.005   0.020  -0.037  -0.009   0.003  -0.031  -0.010
 -0.142  -0.063   0.100  -0.013  -0.040   0.011  -0.013  -0.032
 -0.055  -0.027   0.012   0.003   0.018  -0.036   0.005   0.019
 -0.030  -0.013   0.020  -0.005   0.001  -0.001  -0.003   0.000
 -0.003   0.000   0.010   0.011  -0.021  -0.017   0.007  -0.016
 -0.007   0.001   0.023   0.035  -0.049  -0.048   0.026  -0.034
  0.007  -0.001  -0.023   0.042   0.056  -0.023   0.026   0.041
 -0.007   0.002   0.021   0.051   0.027  -0.067   0.040   0.014
 -0.010   0.001   0.032  -0.023  -0.057   0.031  -0.019  -0.045
  0.001  -0.000  -0.004  -0.004   0.001   0.032  -0.002  -0.000
 -0.000   0.000   0.000   0.002  -0.001   0.004  -0.002  -0.001
  0.006   0.003   0.001  -0.026   0.068   0.017  -0.025   0.062
  0.013   0.006   0.005  -0.089   0.130   0.154  -0.086   0.122
 -0.012  -0.008   0.004  -0.070  -0.188   0.090  -0.074  -0.169
  0.015   0.002  -0.002  -0.168  -0.019   0.200  -0.154  -0.024
  0.018   0.010  -0.006   0.090   0.220  -0.042   0.079   0.195
 -0.002  -0.001  -0.003   0.012   0.009  -0.082   0.010   0.007
 -0.000   0.000   0.001   0.037   0.003   0.004   0.027   0.003
 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  -0.000   0.000   0.001  -0.000  -0.002  -0.001
 -0.005   0.950   0.002  -0.078   0.309   0.038   0.084  -0.332  -0.041  -0.002   0.009   0.001   0.123   0.027  -0.306  -0.120
  0.005   0.002   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.002   0.000
 -0.000  -0.078  -0.000   2.600   0.036  -0.337  -0.643  -0.038   0.357   0.020   0.001  -0.009   0.021  -0.018   0.039  -0.054
 -0.001   0.309   0.000   0.036   4.605   0.235  -0.038  -2.794  -0.252   0.001   0.071   0.005  -0.070   0.087  -0.056  -0.104
  0.000   0.038   0.000  -0.337   0.235   2.794   0.357  -0.252  -0.848  -0.009   0.005   0.025  -0.046  -0.040  -0.056   0.000
  0.000   0.084   0.000  -0.643  -0.038   0.357   0.692   0.040  -0.378  -0.018  -0.001   0.010  -0.023   0.020  -0.042   0.059
  0.001  -0.332  -0.001  -0.038  -2.794  -0.252   0.040   2.997   0.270  -0.001  -0.074  -0.006   0.077  -0.095   0.062   0.114
 -0.000  -0.041  -0.000   0.357  -0.252  -0.848  -0.378   0.270   0.908   0.010  -0.006  -0.024   0.051   0.043   0.062  -0.000
 -0.000  -0.002   0.000   0.020   0.001  -0.009  -0.018  -0.001   0.010   0.001   0.000  -0.000   0.001  -0.001   0.002  -0.002
 -0.000   0.009   0.000   0.001   0.071   0.005  -0.001  -0.074  -0.006   0.000   0.002   0.000  -0.003   0.003  -0.004  -0.004
  0.000   0.001   0.000  -0.009   0.005   0.025   0.010  -0.006  -0.024  -0.000   0.000   0.001  -0.002  -0.002  -0.003  -0.000
  0.001   0.123  -0.000   0.021  -0.070  -0.046  -0.023   0.077   0.051   0.001  -0.003  -0.002   2.000  -0.051  -0.031   0.064
 -0.000   0.027   0.000  -0.018   0.087  -0.040   0.020  -0.095   0.043  -0.001   0.003  -0.002  -0.051   1.893  -0.141   0.153
 -0.002  -0.306   0.002   0.039  -0.056  -0.056  -0.042   0.062   0.062   0.002  -0.004  -0.003  -0.031  -0.141   1.818   0.131
 -0.001  -0.120   0.000  -0.054  -0.104   0.000   0.059   0.114  -0.000  -0.002  -0.004  -0.000   0.064   0.153   0.131   1.856
 -0.000  -0.050   0.000  -0.017   0.008   0.020   0.019  -0.009  -0.021  -0.001   0.000   0.001   0.018   0.039   0.029  -0.045
  0.002  -0.028  -0.000  -0.012   0.036   0.022   0.013  -0.039  -0.024  -0.000   0.001   0.001  -0.038   0.002  -0.004  -0.005
 -0.000  -0.000   0.000  -0.018  -0.052   0.036   0.019   0.057  -0.039  -0.000  -0.001   0.001   0.002  -0.041   0.011  -0.007
 -0.002   0.129   0.001  -0.035   0.116   0.057   0.038  -0.127  -0.062  -0.001   0.003   0.002  -0.006   0.011  -0.009  -0.002
 -0.000   0.032   0.000   0.037   0.069  -0.032  -0.040  -0.075   0.034   0.001   0.002  -0.001  -0.006  -0.006  -0.002  -0.038
 -0.001   0.010   0.000   0.013  -0.004  -0.016  -0.015   0.005   0.017   0.000  -0.000  -0.000  -0.001  -0.002   0.001   0.002
 -0.000  -0.004  -0.000  -0.002   0.004   0.003   0.002  -0.005  -0.003  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.003  -0.007   0.004   0.003   0.007  -0.005  -0.000  -0.000   0.000   0.000   0.001   0.001  -0.001
  0.000   0.016   0.000  -0.004   0.014   0.007   0.005  -0.016  -0.008  -0.000   0.000   0.000   0.000   0.001   0.006  -0.000
 -0.000   0.004   0.000   0.005   0.009  -0.004  -0.005  -0.010   0.004   0.000   0.000  -0.000  -0.000  -0.001  -0.000   0.002
  0.000   0.001   0.000   0.002  -0.001  -0.002  -0.002   0.001   0.002   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.005  -0.000  -0.013   0.009   0.025   0.011  -0.008  -0.017  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.014  -0.000  -0.018   0.044   0.014   0.015  -0.037  -0.013  -0.000   0.001   0.000   0.003   0.002  -0.002   0.002
 -0.002   0.017   0.000  -0.056  -0.024   0.015   0.045   0.020  -0.016  -0.001  -0.001   0.000   0.001   0.004   0.004   0.004
  0.002  -0.045  -0.000  -0.014  -0.139   0.018   0.013   0.136  -0.013  -0.000  -0.003   0.000   0.001  -0.003  -0.008  -0.001
  0.002  -0.028  -0.000   0.015  -0.023  -0.057  -0.016   0.027   0.049   0.000  -0.001  -0.001   0.001   0.002  -0.005   0.002
 -0.000   0.001  -0.000   0.010  -0.013  -0.022  -0.009   0.012   0.019   0.000  -0.000  -0.001  -0.000   0.001  -0.000   0.002
 -0.000   0.001   0.000  -0.014  -0.002  -0.004   0.006   0.002   0.001  -0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.001
  0.000  -0.000  -0.000  -0.002   0.001   0.005   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000  -0.002   0.006   0.000   0.001  -0.003  -0.001  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.007  -0.003   0.000   0.002   0.002  -0.001  -0.000  -0.000   0.000   0.000  -0.002   0.001   0.000
  0.000  -0.002  -0.000  -0.001  -0.013   0.002   0.001   0.009  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.003  -0.000
  0.000  -0.001  -0.000   0.000  -0.001  -0.007  -0.001   0.001   0.003   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.002
 -0.000   0.000  -0.000   0.001  -0.002  -0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.004  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.001   0.000  -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
 -0.001   0.003  -0.001  -0.011   0.008   0.017   0.012  -0.009  -0.019  -0.000   0.000   0.001  -0.024  -0.035  -0.031   0.041
  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  -0.011   0.000   0.008  -0.005  -0.007  -0.003   0.007   0.006   0.001  -0.000  -0.001   0.012   0.028   0.024  -0.027
  0.001   0.008  -0.000  -0.005   0.011   0.008   0.007  -0.003  -0.011  -0.000   0.002   0.000  -0.010  -0.028  -0.028   0.029
  0.001   0.017  -0.000  -0.007   0.008   0.016   0.006  -0.011  -0.012  -0.000   0.000   0.001  -0.019  -0.039  -0.040   0.047
  0.000   0.012  -0.000  -0.003   0.007   0.006  -0.002  -0.010  -0.005  -0.000   0.000   0.000  -0.014  -0.031  -0.027   0.030
 -0.001  -0.009   0.000   0.007  -0.003  -0.011  -0.010  -0.006   0.014   0.000  -0.001  -0.000   0.011   0.030   0.031  -0.032
 -0.001  -0.019   0.000   0.006  -0.011  -0.012  -0.005   0.014   0.007   0.000  -0.000  -0.000   0.020   0.043   0.044  -0.052
 -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   0.001   0.001  -0.001
 -0.000   0.000  -0.000  -0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.001   0.001
  0.000   0.001  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.002
 -0.000  -0.024   0.000   0.012  -0.010  -0.019  -0.014   0.011   0.020   0.001  -0.000  -0.001   0.023   0.053   0.049  -0.060
 -0.000  -0.035   0.000   0.028  -0.028  -0.039  -0.031   0.030   0.043   0.001  -0.001  -0.001   0.053   0.142   0.140  -0.155
 -0.000  -0.031   0.000   0.024  -0.028  -0.040  -0.027   0.031   0.044   0.001  -0.001  -0.001   0.049   0.140   0.141  -0.153
  0.000   0.041  -0.000  -0.027   0.029   0.047   0.030  -0.032  -0.052  -0.001   0.001   0.002  -0.060  -0.155  -0.153   0.172
  0.000   0.014  -0.000  -0.005   0.008   0.015   0.005  -0.008  -0.017  -0.000   0.000   0.001  -0.016  -0.040  -0.039   0.045
  0.001   0.000   0.000  -0.001   0.000   0.002   0.001  -0.000  -0.002  -0.000   0.000   0.000  -0.008  -0.006  -0.004   0.008
 -0.000   0.004  -0.000  -0.004   0.002   0.005   0.004  -0.002  -0.006  -0.000   0.000   0.000  -0.006  -0.022  -0.018   0.019
 -0.001   0.005  -0.000  -0.004   0.002   0.006   0.004  -0.002  -0.006  -0.000   0.000   0.000  -0.004  -0.019  -0.022   0.021
  0.000  -0.004  -0.000   0.004  -0.002  -0.006  -0.004   0.002   0.006   0.000  -0.000  -0.000   0.008   0.019   0.020  -0.025
 -0.000  -0.001  -0.000   0.001  -0.001  -0.002  -0.001   0.000   0.002   0.000  -0.000  -0.000   0.002   0.005   0.004  -0.005
 -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  -0.001   0.001
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.001  -0.001
  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   0.001   0.000  -0.001   0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002  -0.002  -0.002   0.002
  0.001   0.000   0.000   0.001   0.002  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.002  -0.001  -0.000   0.001
 -0.000  -0.000  -0.000  -0.002  -0.002  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000
  0.001   0.000   0.000   0.001  -0.002  -0.001  -0.001  -0.001   0.002   0.000  -0.000  -0.000  -0.001   0.001   0.001  -0.001
  0.000   0.000   0.000  -0.000   0.001  -0.002   0.001   0.002  -0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.001   0.000
 -0.000  -0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.002
 -0.000   0.000  -0.000  -0.002  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.000   0.000   0.000  -0.001   0.001   0.002  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.001   0.003   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  -0.002  -0.003   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.001  -0.001   0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.001   0.003  -0.002   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   0.000   0.000  -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


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


    FORLOC:  cpu time      0.0083: real time      0.0083
    FORNL :  cpu time      0.2724: real time      0.2730
    STRESS:  cpu time      2.6689: real time      2.6752
    FORCOR:  cpu time      0.4002: real time      0.4012
    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  1022.69608  1022.69608  1022.69608
  Ewald     600.96830 -2561.46764 -4435.80987 -1378.77858   356.00007 -1579.04163
  Hartree 23446.62638 20861.28949 19027.05986 -1269.60508   269.24715 -1661.11007
  E(xc)   -4577.15388 -4576.95522 -4575.64483     0.10779     0.15594    -0.35588
  Local  -39465.71820-33729.73792-30000.82929  2643.67096  -623.68874  3250.48307
  n-local   460.93635   446.91285   433.73632     0.21530    -0.83352     2.52549
  augment  3755.67578  3758.27199  3751.90728     3.71315    -0.84184    -2.44272
  Kinetic 14756.00615 14778.98476 14776.84073     0.63884    -0.01946   -10.03314
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03697    -0.00561    -0.04371    -0.03762     0.01961     0.02512
  in kB       0.02646    -0.00402    -0.03129    -0.02693     0.01404     0.01798
  external pressure =       -0.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2238.24
      direct lattice vectors                 reciprocal lattice vectors
    13.883877220  0.119980141  0.158873806     0.071673628  0.042059957 -0.000970625
    -6.832012113 11.641364648 -0.041006251    -0.000736431  0.085467727 -0.000188251
     0.167955861  0.031799682 13.780290962    -0.000828521 -0.000230584  0.072578038

  length of vectors
    13.885304562 13.498127348 13.781351145     0.083108910  0.085471107  0.072583134


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.837E+03 0.361E+03 0.148E+03   -.838E+03 -.360E+03 -.158E+03   0.785E+00 -.930E+00 0.104E+02
   0.288E+03 0.535E+01 0.304E+03   -.286E+03 -.953E+00 -.299E+03   -.176E+01 -.440E+01 -.595E+01
   0.338E+02 -.297E+03 -.257E+03   -.325E+02 0.307E+03 0.265E+03   -.128E+01 -.943E+01 -.796E+01
   -.189E+03 -.284E+03 0.182E+03   0.189E+03 0.285E+03 -.182E+03   -.176E-01 -.836E+00 -.241E+00
   -.392E+03 0.183E+03 -.104E+04   0.400E+03 -.185E+03 0.108E+04   -.842E+01 0.234E+01 -.337E+02
   -.323E+02 -.262E+03 -.245E+03   0.304E+02 0.262E+03 0.246E+03   0.184E+01 0.477E+00 -.103E+01
   0.317E+03 0.580E+02 -.267E+03   -.309E+03 -.664E+02 0.264E+03   -.849E+01 0.840E+01 0.263E+01
   0.624E+00 0.315E+03 0.303E+03   -.995E+01 -.309E+03 -.295E+03   0.933E+01 -.542E+01 -.828E+01
   -.297E+02 0.378E+03 0.254E+03   0.301E+02 -.378E+03 -.253E+03   -.428E+00 -.840E+00 -.895E+00
   -.240E+03 -.134E+03 0.121E+03   0.241E+03 0.127E+03 -.124E+03   -.950E+00 0.745E+01 0.286E+01
   0.186E+02 0.279E+03 0.246E+03   -.106E+02 -.282E+03 -.240E+03   -.798E+01 0.306E+01 -.534E+01
   -.279E+03 0.325E+02 -.326E+03   0.277E+03 -.358E+02 0.321E+03   0.238E+01 0.330E+01 0.486E+01
   -.132E+02 -.264E+03 -.208E+03   0.103E+02 0.262E+03 0.209E+03   0.291E+01 0.179E+01 -.985E+00
   -.192E+02 0.200E+03 0.266E+03   0.134E+02 -.198E+03 -.265E+03   0.582E+01 -.127E+01 -.109E+01
   -.220E+03 -.248E+03 0.178E+03   0.217E+03 0.243E+03 -.182E+03   0.242E+01 0.478E+01 0.324E+01
   -.360E+02 0.281E+03 0.300E+03   0.397E+02 -.284E+03 -.303E+03   -.366E+01 0.287E+01 0.316E+01
   -.174E+03 -.362E+02 -.278E+03   0.174E+03 0.346E+02 0.280E+03   0.684E-01 0.168E+01 -.120E+01
   -.301E+03 0.121E+03 -.248E+03   0.301E+03 -.124E+03 0.240E+03   -.602E+00 0.260E+01 0.778E+01
   0.237E+03 -.103E+01 0.265E+03   -.238E+03 0.351E+01 -.254E+03   0.556E+00 -.247E+01 -.103E+02
   0.232E+03 -.733E+02 0.914E+02   -.230E+03 0.790E+02 -.977E+02   -.134E+01 -.569E+01 0.633E+01
   -.163E+02 -.296E+03 -.212E+03   0.518E+01 0.296E+03 0.214E+03   0.111E+02 0.152E+00 -.229E+01
   0.208E+03 0.168E+03 -.128E+03   -.208E+03 -.161E+03 0.131E+03   0.557E+00 -.708E+01 -.299E+01
   0.783E+01 -.283E+03 -.257E+03   -.465E+01 0.282E+03 0.252E+03   -.318E+01 0.112E+01 0.534E+01
   0.139E+03 0.930E+01 -.574E+02   -.140E+03 -.458E+01 0.572E+02   0.994E+00 -.494E+01 0.274E+00
   0.187E+02 0.109E+03 -.727E+02   -.158E+02 -.113E+03 0.702E+02   -.302E+01 0.453E+01 0.268E+01
   -.911E+02 -.144E+03 -.762E+02   0.947E+02 0.144E+03 0.730E+02   -.370E+01 0.578E+00 0.333E+01
   0.763E+02 -.916E+02 0.120E+03   -.771E+02 0.919E+02 -.118E+03   0.801E+00 -.239E+00 -.245E+01
   0.396E+02 -.149E+03 0.150E+03   -.400E+02 0.147E+03 -.150E+03   0.370E+00 0.129E+01 -.140E+00
   -.646E+02 0.577E+02 -.110E+03   0.662E+02 -.560E+02 0.115E+03   -.173E+01 -.180E+01 -.601E+01
   -.108E+03 0.917E+02 -.921E+02   0.108E+03 -.910E+02 0.904E+02   0.522E+00 -.772E+00 0.173E+01
   -.895E+02 0.118E+03 -.111E+03   0.891E+02 -.118E+03 0.110E+03   0.398E+00 0.181E+00 0.105E+01
   0.103E+03 0.685E+02 0.607E+02   -.106E+03 -.700E+02 -.581E+02   0.308E+01 0.162E+01 -.271E+01
   -.104E+03 -.472E+02 0.101E+03   0.101E+03 0.515E+02 -.996E+02   0.371E+01 -.450E+01 -.178E+01
   -.126E+03 -.760E+01 0.120E+03   0.130E+03 0.553E+01 -.118E+03   -.479E+01 0.217E+01 -.248E+01
   -.102E+03 -.587E+02 0.754E+02   0.103E+03 0.596E+02 -.761E+02   -.927E+00 -.935E+00 0.633E+00
   0.782E+02 -.641E+02 0.109E+03   -.783E+02 0.592E+02 -.114E+03   0.555E-01 0.513E+01 0.525E+01
   0.108E+03 0.608E+02 -.572E+02   -.107E+03 -.610E+02 0.619E+02   -.118E+01 0.131E+00 -.491E+01
   -.702E+02 0.209E+03 -.155E+03   0.105E+03 -.211E+03 0.156E+03   -.347E+02 0.222E+01 -.113E+01
   -.188E+03 0.220E+03 -.939E+02   0.204E+03 -.237E+03 0.901E+02   -.164E+02 0.173E+02 0.381E+01
   0.101E+03 -.183E+03 -.308E+03   -.864E+02 0.191E+03 0.336E+03   -.150E+02 -.741E+01 -.285E+02
   -.979E+02 -.159E+03 0.342E+03   0.120E+03 0.154E+03 -.363E+03   -.224E+02 0.510E+01 0.211E+02
   0.211E+03 -.269E+01 0.338E+03   -.214E+03 0.137E+02 -.368E+03   0.290E+01 -.111E+02 0.301E+02
   -.342E+02 -.111E+03 -.303E+03   0.580E+02 0.125E+03 0.325E+03   -.238E+02 -.145E+02 -.222E+02
   -.104E+03 -.991E+02 0.313E+03   0.132E+03 0.810E+02 -.329E+03   -.285E+02 0.181E+02 0.156E+02
   -.954E+02 -.240E+03 -.227E+03   0.107E+03 0.259E+03 0.230E+03   -.120E+02 -.192E+02 -.289E+01
   0.171E+03 -.184E+03 0.984E+02   -.188E+03 0.201E+03 -.936E+02   0.173E+02 -.170E+02 -.479E+01
   0.152E+03 -.209E+03 0.885E+02   -.166E+03 0.228E+03 -.835E+02   0.137E+02 -.193E+02 -.506E+01
   -.228E+03 -.109E+03 -.900E+02   0.221E+03 0.868E+02 0.848E+02   0.637E+01 0.221E+02 0.525E+01
   -.143E+03 -.156E+03 0.379E+03   0.170E+03 0.149E+03 -.399E+03   -.271E+02 0.733E+01 0.194E+02
   0.789E+02 0.851E+02 -.323E+03   -.967E+02 -.672E+02 0.346E+03   0.179E+02 -.180E+02 -.236E+02
   -.474E+02 0.167E+03 0.301E+03   0.229E+02 -.183E+03 -.321E+03   0.245E+02 0.160E+02 0.201E+02
   0.498E+02 0.139E+03 -.352E+03   -.686E+02 -.132E+03 0.379E+03   0.189E+02 -.674E+01 -.275E+02
   -.147E+03 0.205E+03 0.405E+03   0.142E+03 -.216E+03 -.435E+03   0.532E+01 0.114E+02 0.306E+02
   0.995E+02 0.160E+03 -.340E+03   -.121E+03 -.150E+03 0.364E+03   0.215E+02 -.100E+02 -.237E+02
   -.593E+02 0.152E+03 0.310E+03   0.405E+02 -.167E+03 -.335E+03   0.188E+02 0.154E+02 0.249E+02
   0.469E+02 -.270E+03 0.247E+02   -.600E+02 0.280E+03 -.241E+02   0.132E+02 -.100E+02 -.515E+00
   -.522E+02 -.162E+03 -.115E+03   0.474E+02 0.166E+03 0.122E+03   0.488E+01 -.401E+01 -.746E+01
   0.452E+03 -.388E+02 0.224E+03   -.483E+03 0.243E+02 -.236E+03   0.320E+02 0.146E+02 0.118E+02
   -.114E+03 0.374E+03 0.613E+01   0.139E+03 -.392E+03 0.571E+01   -.255E+02 0.181E+02 -.119E+02
   -.393E+03 -.299E+03 -.163E+02   0.406E+03 0.325E+03 0.283E+02   -.131E+02 -.263E+02 -.120E+02
   0.278E+03 0.136E+03 0.140E+03   -.300E+03 -.164E+03 -.144E+03   0.220E+02 0.279E+02 0.382E+01
   -.192E+03 0.280E+03 0.103E+03   0.229E+03 -.291E+03 -.105E+03   -.376E+02 0.107E+02 0.240E+01
   0.376E+03 -.486E+02 -.250E+03   -.393E+03 0.489E+02 0.267E+03   0.174E+02 -.213E+00 -.176E+02
   -.622E+02 0.416E+03 -.918E+02   0.830E+02 -.431E+03 0.114E+03   -.209E+02 0.154E+02 -.222E+02
   0.524E+02 -.376E+03 0.106E+03   -.729E+02 0.391E+03 -.128E+03   0.205E+02 -.153E+02 0.224E+02
   -.388E+03 0.467E+02 -.422E+02   0.417E+03 -.291E+02 0.367E+02   -.289E+02 -.177E+02 0.552E+01
   -.357E+01 -.415E+03 0.185E+03   -.136E+02 0.432E+03 -.216E+03   0.172E+02 -.167E+02 0.307E+02
   0.829E+02 -.351E+03 0.881E+02   -.110E+03 0.367E+03 -.108E+03   0.268E+02 -.162E+02 0.202E+02
   -.257E+03 -.115E+03 -.253E+03   0.271E+03 0.146E+03 0.266E+03   -.135E+02 -.315E+02 -.127E+02
   -.367E+03 0.212E+02 -.596E+02   0.394E+03 0.198E+00 0.524E+02   -.266E+02 -.215E+02 0.725E+01
   0.269E+03 0.188E+03 -.247E+03   -.257E+03 -.216E+03 0.248E+03   -.116E+02 0.287E+02 -.517E+00
   0.690E+02 0.200E+03 0.143E+03   -.674E+02 -.205E+03 -.153E+03   -.163E+01 0.448E+01 0.993E+01
   0.576E+02 0.147E+03 0.180E+03   -.785E+02 -.133E+03 -.181E+03   0.210E+02 -.133E+02 0.158E+01
   -.717E+02 -.264E+03 -.455E+03   0.811E+02 0.274E+03 0.480E+03   -.945E+01 -.101E+02 -.249E+02
   -.670E+02 -.284E+03 -.431E+03   0.686E+02 0.297E+03 0.453E+03   -.158E+01 -.129E+02 -.224E+02
   0.224E+03 0.147E+03 -.296E+03   -.254E+03 -.132E+03 0.319E+03   0.295E+02 -.150E+02 -.231E+02
   0.485E+02 0.168E+03 0.320E+03   -.695E+02 -.180E+03 -.348E+03   0.211E+02 0.119E+02 0.284E+02
   -.814E+02 -.254E+03 0.387E+03   0.930E+02 0.254E+03 -.418E+03   -.116E+02 -.232E+00 0.306E+02
   -.654E+02 0.314E+03 -.228E+03   0.477E+02 -.308E+03 0.234E+03   0.178E+02 -.528E+01 -.613E+01
   0.630E+02 0.337E+03 0.359E+03   -.676E+02 -.351E+03 -.375E+03   0.455E+01 0.147E+02 0.162E+02
   0.272E+03 -.504E+01 -.327E+03   -.280E+03 -.165E+02 0.357E+03   0.796E+01 0.216E+02 -.296E+02
   -.128E+03 -.752E+02 0.377E+03   0.149E+03 0.532E+02 -.404E+03   -.218E+02 0.221E+02 0.271E+02
   -.192E+03 -.189E+03 0.345E+03   0.217E+03 0.184E+03 -.375E+03   -.247E+02 0.546E+01 0.299E+02
   -.206E+02 -.225E+03 -.343E+03   0.448E+02 0.236E+03 0.367E+03   -.243E+02 -.110E+02 -.246E+02
   0.847E+02 0.306E+03 0.463E+03   -.926E+02 -.320E+03 -.487E+03   0.788E+01 0.143E+02 0.242E+02
   0.224E+03 -.349E+02 0.292E+03   -.223E+03 0.599E+02 -.306E+03   -.125E+01 -.251E+02 0.138E+02
   -.147E+03 -.461E+01 -.376E+03   0.143E+03 -.161E+02 0.402E+03   0.377E+01 0.207E+02 -.255E+02
   0.233E+03 -.119E+03 0.223E+03   -.234E+03 0.146E+03 -.224E+03   0.774E+00 -.275E+02 0.162E+01
   0.238E+03 0.968E+02 0.293E+03   -.238E+03 -.843E+02 -.307E+03   -.105E-01 -.126E+02 0.140E+02
   -.231E+03 0.696E+02 -.305E+03   0.228E+03 -.959E+02 0.319E+03   0.276E+01 0.264E+02 -.136E+02
   -.278E+03 0.850E+02 -.250E+03   0.279E+03 -.111E+03 0.260E+03   -.101E+01 0.260E+02 -.101E+02
   0.130E+03 -.371E+03 -.320E+02   -.130E+03 0.391E+03 0.362E+02   0.190E+00 -.206E+02 -.424E+01
   0.116E+03 -.408E+03 0.409E+02   -.119E+03 0.431E+03 -.447E+02   0.244E+01 -.228E+02 0.378E+01
   0.864E+02 0.135E+03 -.333E+02   -.787E+02 -.136E+03 0.109E+02   -.775E+01 0.100E+01 0.225E+02
   -.116E+03 -.308E+02 -.205E+03   0.110E+03 0.283E+02 0.200E+03   0.607E+01 0.249E+01 0.508E+01
   0.103E+02 0.109E+03 -.167E+02   -.145E+02 -.958E+02 -.931E+01   0.425E+01 -.136E+02 0.261E+02
   0.345E+03 0.291E+03 0.631E+02   -.364E+03 -.302E+03 -.720E+02   0.186E+02 0.113E+02 0.899E+01
   -.348E+03 -.679E+02 -.324E+02   0.367E+03 0.811E+02 0.964E+01   -.186E+02 -.133E+02 0.229E+02
   -.350E+03 -.923E+02 -.250E+02   0.366E+03 0.106E+03 0.710E+00   -.162E+02 -.140E+02 0.243E+02
   0.570E+02 -.203E+03 -.392E+02   -.647E+02 0.208E+03 0.124E+02   0.769E+01 -.487E+01 0.269E+02
   0.318E+03 0.569E+02 0.554E+02   -.336E+03 -.694E+02 -.314E+02   0.182E+02 0.126E+02 -.241E+02
   -.904E+01 0.968E+02 0.240E+02   0.617E+01 -.930E+02 0.172E+01   0.288E+01 -.376E+01 -.258E+02
   0.363E+03 -.186E+02 0.201E+03   -.389E+03 0.258E+01 -.189E+03   0.261E+02 0.160E+02 -.121E+02
   0.318E+03 0.190E+02 0.196E+02   -.346E+03 -.283E+02 -.198E+02   0.286E+02 0.939E+01 0.135E+00
   -.265E+03 0.459E+03 -.101E+03   0.277E+03 -.482E+03 0.111E+03   -.119E+02 0.230E+02 -.100E+02
   -.137E+03 0.490E+03 -.375E+02   0.142E+03 -.515E+03 0.434E+02   -.439E+01 0.259E+02 -.594E+01
   -.163E+03 -.172E+03 0.791E+02   0.171E+03 0.173E+03 -.543E+02   -.840E+01 -.433E+00 -.249E+02
   -.837E+02 -.640E+02 0.660E+02   0.748E+02 0.596E+02 -.405E+02   0.894E+01 0.440E+01 -.255E+02
   -.181E+02 -.823E+02 0.508E+02   0.119E+02 0.684E+02 -.317E+02   0.629E+01 0.140E+02 -.191E+02
 -----------------------------------------------------------------------------------------------
   -.205E+02 -.134E+02 -.157E+02   0.161E-11 0.981E-12 -.735E-12   0.204E+02 0.132E+02 0.159E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.36073      3.42903      5.67672         0.023931     -0.007537      0.009578
     -1.22959      2.64717     11.99452         0.001820      0.000715      0.000763
     -1.52373      2.75727      1.31158         0.003876      0.007271     -0.011895
      3.30554      7.74608      7.80049        -0.009597     -0.002189      0.004987
      4.74935      3.81638      8.13723        -0.003735     -0.002802     -0.012376
     -1.19565     10.41789     10.65199         0.013227     -0.002698     -0.007711
      5.26364      9.25325      1.71536        -0.011626     -0.008609      0.000887
      8.41228      1.51022      3.07032         0.003550     -0.003280      0.003353
      8.71790      8.97952     12.61054         0.017251     -0.018104      0.000670
     -3.68970     11.49205     12.45346        -0.000384      0.013695      0.006857
      5.62974      8.93309     12.42758         0.002607     -0.019359     -0.002271
      8.40743      9.22918      1.77397        -0.005005     -0.002172      0.001665
      1.46703      2.65676      1.47660         0.000079      0.001652     -0.003081
     -1.16923      5.20367      7.44489        -0.002855      0.002408      0.000971
      9.92940      4.19076      3.16774        -0.002908      0.002929     -0.000084
      5.46459      1.53522      2.90498         0.002958      0.005056      0.003107
      1.64633      5.21963     10.98792         0.000413     -0.004352     -0.003809
      8.76011      1.27758      6.05114        -0.000510      0.000342     -0.000727
     -1.21432     10.50075      7.59160         0.000650      0.006034      0.000281
      5.35044      6.66603      3.33177        -0.028494      0.005209      0.001987
      1.79282     10.50606     10.82909        -0.003224      0.012026      0.001638
     -2.75204      7.83819     10.52341         0.003473     -0.003751     -0.001081
      8.73625      6.44448      6.37692        -0.000768     -0.002083     -0.004184
     -1.36699      5.17908     10.67071        -0.016216      0.002580      0.008768
      5.73036      1.52938      6.12921         0.004052      0.006078      0.005405
      5.71006      6.46835      6.59687        -0.003995      0.003851     -0.005624
     -2.79244      7.77661      7.38717         0.005140      0.011071     -0.006007
      3.71019      4.01302      2.66789        -0.003779      0.007810      0.011573
      3.25804      7.80373     10.97285        -0.009381     -0.004173     -0.001977
     10.41106      3.96657      6.24596         0.000759     -0.001407     -0.007281
      3.06643      0.12449      1.78618        -0.000799      0.004202     -0.000408
      1.85279      5.14406      7.75626         0.009722      0.007469      0.004132
      1.85983     10.31427      7.61146        -0.011138     -0.003000     -0.008134
      1.70428      2.41429     12.05588        -0.005016      0.012048      0.008209
      8.34012      6.61126      3.23809        -0.020329     -0.005693      0.001248
      4.24284     11.72020     12.14758        -0.022645      0.017034     -0.002410
     10.81852      0.29646      1.43037        -0.003696      0.007750     -0.000430
     12.05088      1.19858      1.43674         0.005142      0.007150     -0.010668
     -1.32389      8.80087     10.45581        -0.003762     -0.001183      0.001471
     -0.03106      5.32575     11.41258         0.005652     -0.002038      0.002921
     -1.71354      6.76230      6.92180        -0.001526      0.003804     -0.007886
      2.44939      6.48376      7.19870        -0.003927      0.002103     -0.002207
      7.14559      1.79124      6.62987        -0.008428      0.005354     -0.002082
      5.20396     10.60957     11.87554         0.010947     -0.025391     -0.001866
      6.76196      9.78118      1.80929        -0.005822     -0.004093      0.000096
     -5.07225     10.47947     12.61381         0.002251      0.021217      0.008278
      8.62592      3.07593      3.27661         0.001821     -0.001662      0.008018
      5.21519      5.07316      7.04155         0.005375     -0.000504     -0.003969
      4.85885      3.07333      2.29833         0.005206      0.006777      0.004631
      2.46667      8.99852     11.43982        -0.003351      0.006810      0.009099
      0.45024     10.01055      7.15609         0.014084      0.005734      0.006759
      9.43067      4.93672      6.93856         0.003683     -0.000992     -0.006677
      0.25412      2.31255     11.40815         0.008908     -0.004048     -0.002445
      2.06100      1.20673      2.22224        -0.003408     -0.003502     -0.006922
      6.93487      6.28724      2.70094        -0.013948      0.007198      0.015912
     11.13457      3.59452      2.11457        -0.004998      0.004998     -0.007744
     -2.36061     10.95377     11.58602         0.001906     -0.003866      0.001402
     -1.92393      3.75206     11.02575         0.002604     -0.006897     -0.008405
     -2.11711      3.90890      6.81067         0.004252     -0.006176     -0.005243
      4.85073      7.53680      7.37023        -0.005803     -0.009548      0.012276
      5.22060      0.15509      6.48612         0.009558      0.004307     -0.000721
      4.71608      7.89020     11.31623        -0.000657     -0.015400     -0.004009
      4.83380      8.21383      2.84662        -0.007702      0.010833      0.001819
      4.32192      0.25939      2.65461         0.003769     -0.000336      0.001011
     -4.04364      7.62059      6.51185        -0.002336      0.002091     -0.003428
      2.29428      3.73871     11.57743         0.008932     -0.007981     -0.002654
      2.62220      3.98585      1.59155        -0.007828     -0.004255     -0.007065
      2.97809     11.71526     11.34174         0.020503      0.003205      0.011111
      8.65230      8.08846      3.10335        -0.010401     -0.001872      0.000662
      2.44780     11.55126      6.98147         0.006902      0.015444      0.005573
      2.87791      4.01714      7.44853        -0.001152      0.011343     -0.000280
     -4.10340      8.32850     11.39044         0.010811     -0.006478     -0.005797
      9.60200      0.96845      1.98787         0.011152      0.000697     -0.002292
     -0.12873      2.98061      2.01453         0.000744      0.001287     -0.010421
      0.22873     10.79921     11.32238         0.000520      0.003221      0.003832
     -2.35791      6.19733     11.12440         0.011852     -0.015669     -0.009215
      0.55089      4.90106      7.03585        -0.012437      0.003769     -0.013081
      2.75999      9.09756      7.12598         0.013217      0.007012      0.001037
      4.76810      2.59867      6.84821         0.003600     -0.004992      0.000847
      7.24105      8.58377     12.10902         0.002580     -0.015149      0.005065
      4.27190     10.62211      2.06303         0.005172      0.001755      0.001230
      2.53987      1.27481     11.57019         0.017761     -0.012583     -0.003429
      9.38571      5.73983      2.55287        -0.018455     -0.004526      0.001254
      7.12387      6.69632      7.07036        -0.009410     -0.005507     -0.007096
      7.03451      1.14943      2.36477         0.005616      0.002570     -0.001869
     -2.25384      9.17929      7.16854         0.001123     -0.007116     -0.001149
      2.63915      6.52701     11.50499        -0.008369      0.000226      0.007475
      4.21918      5.43042      2.86144        -0.019501     -0.012225      0.011311
     11.75306      1.43351     11.94611         0.010674     -0.011646      0.005439
     -4.35631     10.39526      1.98387         0.006561      0.000560     -0.000243
      9.88873      2.54464      6.39129         0.003093      0.006815     -0.009377
     -1.27282      3.13976     13.49266         0.007937      0.007265     -0.003280
     -1.26173     11.10167      9.16981         0.004427     -0.002281     -0.000556
     -1.12785      5.16778      9.17565         0.001668      0.004762     -0.007103
      3.16162      7.73133      9.39364        -0.010462      0.003008      0.009029
      5.55119      1.83978      4.66499         0.002385      0.005102      0.004534
      4.82581      8.81936      0.23709        -0.007743     -0.015050     -0.000605
      3.44841      0.36582      0.32381         0.001548     -0.002939      0.005086
     10.62297      4.36639      4.79333         0.003144      0.001852     -0.005672
      5.44373      6.62080      5.12780        -0.004752      0.010468      0.014127
     -3.17970      7.49037      8.82658         0.001595      0.003160     -0.001201
      1.73497      5.25406      9.24510        -0.001254      0.010425     -0.000851
      3.01658      3.48660      3.94813        -0.004580     -0.007237      0.002348
      3.77048     11.69329     13.65800        -0.004468     -0.000564     -0.001251
      8.80845      8.37186      0.32620         0.010814     -0.015442      0.019566
      8.67202      0.72158      4.44115        -0.004722     -0.003919      0.001234
      2.02256     10.36277      9.10749         0.003838      0.007491      0.015318
      1.48114      2.40048     13.54186         0.010461     -0.002715     -0.025991
      8.33739      6.23796      4.72761        -0.009992     -0.000051     -0.001607
 -----------------------------------------------------------------------------------
    total drift:                               -0.181103     -0.139403      0.153331


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.36858676 eV

  energy  without entropy=    -1003.34493584  energy(sigma->0) =    -1003.35676130
 
 d Force = 0.2555593E-02[ 0.136E-04, 0.510E-02]  d Energy = 0.3103716E-02-0.548E-03
 d Force =-0.6757626E+00[-0.701E+00,-0.651E+00]  d Ewald  =-0.1018849E+01 0.343E+00


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


    POTLOK:  cpu time      2.2673: real time      2.2727


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


 stress matrix after NEB project (eV)
      0.03697     -0.03987      0.02512
     -0.03762     -0.00561      0.01813
      0.02744      0.01961     -0.04371
  FORCES: max atom, RMS     0.029034    0.013726
  FORCE total and by dimension    0.143304    0.028494
  Stress total and by dimension    0.091707    0.043710


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    126.4295: real time    126.7671
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    55490. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7103. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9834. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      687.659
                            User time (sec):      671.906
                          System time (sec):       15.753
                         Elapsed time (sec):      696.496
  
                   Maximum memory used (kb):      365388.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       730545
                          Major page faults:            0
                 Voluntary context switches:        12215
