 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.07  12:17:30
 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  0.579  0.614  0.566-  95 1.83  42 1.91  26 2.17
   2  0.018  0.230  0.883-  92 1.58  53 1.62  58 1.62  89 1.63   3 3.09
   3  0.999  0.235  0.104-  56 1.56  74 1.57  92 1.63  38 1.71   2 3.09
   4  0.599  0.854  0.384-  78 1.75  70 1.88  33 2.49 106 2.57
   5  0.444  0.321  0.448-  48 1.62  71 1.62 103 1.62  79 1.62
   6  0.344  0.894  0.778-  57 1.58  75 1.62  39 1.63  93 1.64
   7  0.756  0.780  0.111-  45 1.59  97 1.59  63 1.60  81 1.74
   8  0.656  0.115  0.214-  85 1.59  47 1.59 106 1.64  73 1.67
   9  0.995  0.762  0.906-  72 1.60  80 1.61 105 1.62  46 1.63
  10  0.211  0.985  0.912-  57 1.69  46 1.70  98 1.77  82 1.79
  11  0.771  0.759  0.892-  80 1.67  97 1.72  62 1.76  44 1.82
  12  0.985  0.777  0.118- 105 1.70  90 1.75  45 1.75  69 1.78
  13  0.221  0.233  0.120-  74 1.71  54 1.72  67 1.76 108 1.76
  14  0.126  0.444  0.544-  94 1.73  59 1.74  41 1.74  77 1.76
  15  0.875  0.346  0.228-  56 1.70  47 1.74  83 1.74  99 1.77
  16  0.445  0.118  0.213-  85 1.71  64 1.72  96 1.76  49 1.77
  17  0.341  0.447  0.781-  87 1.72  66 1.74  40 1.75 102 1.75
  18  0.670  0.109  0.426-  91 1.71 106 1.73  43 1.74  70 1.85
  19  0.332  0.896  0.563-  93 1.68  86 1.72  61 1.77  51 1.80
  20  0.663  0.580  0.243-  63 1.70  88 1.74  55 1.74 100 1.78
  21  0.569  0.897  0.780-  75 1.67  50 1.73  68 1.77 107 1.83
  22  0.128  0.669  0.771-  72 1.67  39 1.72 101 1.78  76 1.79
  23  0.879  0.542  0.460- 109 1.71  65 1.73  52 1.76  84 1.77
  24  0.117  0.442  0.776-  76 1.50  94 1.51  40 1.53  58 1.57
  25  0.458  0.113  0.444-  96 1.50  61 1.51  43 1.54  79 1.56
  26  0.662  0.552  0.468- 100 1.53  84 1.53  48 1.62   1 2.17
  27  0.112  0.660  0.546- 101 1.51  86 1.52  65 1.53  41 1.55
  28  0.436  0.339  0.231-  88 1.50  67 1.51  49 1.52 103 1.59
  29  0.559  0.671  0.780-  62 1.52  95 1.53  87 1.53  50 1.54
  30  0.900  0.332  0.447-  99 1.52  59 1.53  52 1.54  91 1.54
  31  0.216  0.005  0.132-  90 1.50  98 1.52  64 1.54  54 1.54
  32  0.344  0.440  0.547- 102 1.51  42 1.51  77 1.52  71 1.58
  33  0.550  0.874  0.553- 107 1.48  51 1.49  78 1.59  70 1.63   4 2.49
  34  0.236  0.223  0.890-  82 1.49 108 1.52  66 1.52  53 1.59
  35  0.871  0.561  0.231-  69 1.51  83 1.53 109 1.53  55 1.54
  36  0.794  0.002  0.876-  44 1.49  68 1.50  89 1.54 104 1.60
  37  0.784  0.016  0.093-  81 1.50  73 1.51  38 1.52 104 1.57
  38  0.910  0.092  0.102-  37 1.52   3 1.71
  39  0.271  0.757  0.764-   6 1.63  22 1.72
  40  0.224  0.456  0.819-  24 1.53  17 1.75
  41  0.148  0.576  0.507-  27 1.55  14 1.74
  42  0.441  0.543  0.501-  32 1.51   1 1.91
  43  0.570  0.133  0.482-  25 1.54  18 1.74
  44  0.817  0.907  0.865-  36 1.49  11 1.82
  45  0.883  0.817  0.127-   7 1.59  12 1.75
  46  0.069  0.900  0.913-   9 1.63  10 1.70
  47  0.735  0.246  0.240-   8 1.59  15 1.74
  48  0.574  0.419  0.454-  26 1.62   5 1.62
  49  0.466  0.254  0.187-  28 1.52  16 1.77
  50  0.549  0.770  0.825-  29 1.54  21 1.73
  51  0.435  0.856  0.537-  33 1.49  19 1.80
  52  0.863  0.410  0.495-  30 1.54  23 1.76
  53  0.118  0.204  0.859-  34 1.59   2 1.62
  54  0.192  0.101  0.159-  31 1.54  13 1.72
  55  0.759  0.543  0.197-  35 1.54  20 1.74
  56  0.938  0.292  0.156-   3 1.56  15 1.70
  57  0.291  0.942  0.854-   6 1.58  10 1.69
  58  0.020  0.323  0.809-  24 1.57   2 1.62
  59  0.999  0.337  0.500-  30 1.53  14 1.74
  60  0.606  0.257  0.705-
  61  0.362  0.999  0.474-  25 1.51  19 1.77
  62  0.668  0.679  0.808-  29 1.52  11 1.76
  63  0.671  0.696  0.191-   7 1.60  20 1.70
  64  0.308  0.014  0.198-  31 1.54  16 1.72
  65  0.012  0.647  0.490-  27 1.53  23 1.73
  66  0.324  0.323  0.832-  34 1.52  17 1.74
  67  0.337  0.335  0.183-  28 1.51  13 1.76
  68  0.705  1.000  0.815-  36 1.50  21 1.77
  69  0.964  0.681  0.213-  35 1.51  12 1.78
  70  0.634  0.968  0.475-  33 1.63  18 1.85   4 1.88
  71  0.357  0.334  0.518-  32 1.58   5 1.62
  72  0.051  0.713  0.833-   9 1.60  22 1.67
  73  0.719  0.069  0.138-  37 1.51   8 1.67
  74  0.111  0.253  0.148-   3 1.57  13 1.71
  75  0.470  0.928  0.811-   6 1.62  21 1.67
  76  0.092  0.531  0.812-  24 1.50  22 1.79
  77  0.234  0.419  0.507-  32 1.52  14 1.76
  78  0.559  0.779  0.492-  33 1.59   4 1.75
  79  0.438  0.206  0.489-  25 1.56   5 1.62
  80  0.873  0.729  0.869-   9 1.61  11 1.67
  81  0.746  0.901  0.134-  37 1.50   7 1.74
  82  0.240  0.119  0.863-  34 1.49  10 1.79
  83  0.896  0.474  0.182-  35 1.53  15 1.74
  84  0.767  0.557  0.507-  26 1.53  23 1.77
  85  0.543  0.087  0.166-   8 1.59  16 1.71
  86  0.208  0.781  0.528-  27 1.52  19 1.72
  87  0.463  0.560  0.820-  29 1.53  17 1.72
  88  0.532  0.458  0.232-  28 1.50  20 1.74
  89  0.902  0.115  0.858-  36 1.54   2 1.63
  90  0.113  0.893  0.150-  31 1.50  12 1.75
  91  0.804  0.208  0.456-  30 1.54  18 1.71
  92  0.016  0.268  0.990-   2 1.58   3 1.63
  93  0.356  0.952  0.674-   6 1.64  19 1.68
  94  0.120  0.434  0.667-  24 1.51  14 1.73
  95  0.552  0.679  0.671-  29 1.53   1 1.83
  96  0.467  0.129  0.337-  25 1.50  16 1.76
  97  0.713  0.746  0.004-   7 1.59  11 1.72
  98  0.261  0.023  0.030-  31 1.52  10 1.77
  99  0.933  0.364  0.343-  30 1.52  15 1.77
 100  0.681  0.606  0.369-  26 1.53  20 1.78
 101  0.079  0.636  0.651-  27 1.51  22 1.78
 102  0.343  0.440  0.656-  32 1.51  17 1.75
 103  0.400  0.304  0.339-  28 1.59   5 1.62
 104  0.753  0.007  0.983-  37 1.57  36 1.60
 105  0.986  0.712  0.013-   9 1.62  12 1.70
 106  0.639  0.045  0.314-   8 1.64  18 1.73   4 2.57
 107  0.595  0.902  0.651-  33 1.48  21 1.83
 108  0.248  0.251  0.996-  34 1.52  13 1.76
 109  0.858  0.536  0.339-  35 1.53  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 :    2271.0417

  direct lattice vectors                    reciprocal lattice vectors
    13.810572878  0.071112188  0.133442500     0.072198459  0.041969645 -0.000649212
    -6.841177452 11.767472774 -0.070576701    -0.000437526  0.084726434  0.000130396
     0.137348343 -0.020735414 13.933932907    -0.000693646  0.000027213  0.071774125

  length of vectors
    13.811400619 13.611763496 13.934625247     0.083513412  0.084727665  0.071777481

  position of ions in fractional coordinates (direct lattice)
     0.579413529  0.613878813  0.566274029
     0.017791197  0.230356310  0.883303159
     0.999397784  0.235205615  0.104292101
     0.599134359  0.853699987  0.383761071
     0.444476324  0.320711868  0.448165343
     0.344461666  0.893780322  0.778479634
     0.755915784  0.780441707  0.111145783
     0.656261856  0.114961453  0.214385967
     0.995340253  0.762073387  0.906228910
     0.210679786  0.985442547  0.911618033
     0.771279866  0.759048592  0.891716248
     0.984765304  0.776553890  0.118276443
     0.220728846  0.232663328  0.120261944
     0.125509788  0.444116268  0.543668542
     0.875191890  0.346477018  0.227570563
     0.444855285  0.117644340  0.212829041
     0.340581536  0.446536141  0.781297272
     0.670379746  0.108617862  0.426224477
     0.332090186  0.896098359  0.562927430
     0.662624551  0.579773040  0.242935184
     0.568711536  0.896712851  0.780103759
     0.127781904  0.669296005  0.770858140
     0.879320759  0.542083050  0.460125895
     0.117247468  0.441961801  0.775843145
     0.457938859  0.112777870  0.444100824
     0.661776178  0.552401186  0.468143391
     0.112241561  0.660474089  0.546014462
     0.436280813  0.338841009  0.230847609
     0.558699236  0.671444795  0.780147893
     0.899940054  0.331705901  0.447347553
     0.215984615  0.005093747  0.132216260
     0.343651132  0.439631999  0.547244393
     0.549772657  0.873573831  0.552595054
     0.236113914  0.223358159  0.890026565
     0.871208414  0.560746672  0.231093606
     0.794003835  0.002086242  0.876308293
     0.783806753  0.016096050  0.092721272
     0.909637065  0.092220817  0.101670716
     0.270562258  0.757086789  0.764190278
     0.224233726  0.456193611  0.818952562
     0.147518368  0.575692810  0.506740122
     0.440616838  0.542949568  0.501226712
     0.570265307  0.133179602  0.481896020
     0.817288404  0.906964672  0.864909321
     0.883107753  0.817039390  0.127244146
     0.069456650  0.899894998  0.913309385
     0.734741343  0.245541897  0.239746146
     0.573916165  0.418980526  0.454460743
     0.466398195  0.254360830  0.186951643
     0.549065324  0.769804948  0.825195519
     0.435322501  0.855640340  0.536800226
     0.862690684  0.410200678  0.494769024
     0.117528597  0.203851931  0.859193395
     0.191729171  0.100875707  0.159393204
     0.758544198  0.543103436  0.196714262
     0.938323385  0.292344175  0.155587803
     0.291188634  0.942230344  0.853558576
     0.020164268  0.322502801  0.809193420
     0.998789246  0.337479180  0.499775710
     0.606330809  0.257040802  0.704724065
     0.361820237  0.999092239  0.473747061
     0.667959083  0.679065185  0.807595805
     0.670978242  0.696371900  0.191221328
     0.308032694  0.014306695  0.198290748
     0.011959970  0.647315990  0.490135540
     0.323545029  0.322768225  0.831815767
     0.337444356  0.334790329  0.182697599
     0.705155631  0.999786844  0.814936715
     0.963697514  0.680882046  0.212947606
     0.634381839  0.968285582  0.475318121
     0.356608782  0.334200839  0.517590900
     0.051267190  0.712969197  0.832606581
     0.719434132  0.068592296  0.137541872
     0.110629006  0.252899319  0.148387284
     0.469597891  0.927532363  0.810734495
     0.092243984  0.530990221  0.812039493
     0.233823223  0.419372259  0.506710475
     0.558672100  0.778894767  0.491816853
     0.437577264  0.206385669  0.489485255
     0.873114641  0.729019320  0.868854180
     0.745571705  0.900984055  0.133937986
     0.239802770  0.118575394  0.863418536
     0.895520952  0.474013924  0.182144870
     0.767360808  0.557312021  0.506930223
     0.542595125  0.087476765  0.165690066
     0.207813314  0.780592031  0.528422609
     0.463150108  0.560000014  0.819502649
     0.532382637  0.458352987  0.231696568
     0.901762452  0.115032038  0.858116900
     0.112841473  0.892539234  0.150258780
     0.803763092  0.208140797  0.455749617
     0.015623308  0.267997042  0.990441536
     0.356273061  0.951895505  0.673652189
     0.119884898  0.434343186  0.667417827
     0.552335140  0.679416405  0.671310250
     0.467324707  0.129126471  0.337298573
     0.712769884  0.745585347  0.004417754
     0.261100991  0.022915093  0.029638496
     0.932728408  0.364416367  0.342835559
     0.681462079  0.605666471  0.368559994
     0.079177991  0.636070262  0.650856923
     0.342572638  0.439724127  0.655850038
     0.399866377  0.303889564  0.339382139
     0.753432256  0.007262237  0.983482839
     0.986329347  0.712368134  0.013071174
     0.639491388  0.044945769  0.313927947
     0.595457982  0.901573201  0.650703612
     0.248447717  0.251321208  0.996281046
     0.858466471  0.536107114  0.339097329

  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)
     0.072198459  0.041969645 -0.000649212     1.000000000 -0.000000000  0.000000000
    -0.000437526  0.084726434  0.000130396    -0.000000000  1.000000000  0.000000000
    -0.000693646  0.000027213  0.071774125     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.083513412  0.084727665  0.071777481

  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 =   2715   max aug-charges    IRDMAX=   9822
   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  10.11, 10.26, 10.02 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.22, 20.52, 20.04 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.  27.58 27.19 27.83*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=  -0.436E-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.               =      20.84       140.60
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.142049  2.158159 17.745739  1.304275
  Thomas-Fermi vector in A             =   2.278747
 
 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 :     2271.04
      direct lattice vectors                 reciprocal lattice vectors
    13.810572878  0.071112188  0.133442500     0.072198459  0.041969645 -0.000649212
    -6.841177452 11.767472774 -0.070576701    -0.000437526  0.084726434  0.000130396
     0.137348343 -0.020735414 13.933932907    -0.000693646  0.000027213  0.071774125

  length of vectors
    13.811400619 13.611763496 13.934625247     0.083513412  0.084727665  0.071777481


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2274.94
      direct lattice vectors                 reciprocal lattice vectors
    13.812034537  0.075917310  0.135614521     0.072176806  0.041910236 -0.000665533
    -6.837870774 11.774906193 -0.069977837    -0.000466476  0.084656183  0.000118822
     0.139502482 -0.018804106 13.944862124    -0.000704264  0.000017241  0.071718068

  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) 
   0.57941353  0.61387881  0.56627403
   0.01779120  0.23035631  0.88330316
   0.99939778  0.23520562  0.10429210
   0.59913436  0.85369999  0.38376107
   0.44447632  0.32071187  0.44816534
   0.34446167  0.89378032  0.77847963
   0.75591578  0.78044171  0.11114578
   0.65626186  0.11496145  0.21438597
   0.99534025  0.76207339  0.90622891
   0.21067979  0.98544255  0.91161803
   0.77127987  0.75904859  0.89171625
   0.98476530  0.77655389  0.11827644
   0.22072885  0.23266333  0.12026194
   0.12550979  0.44411627  0.54366854
   0.87519189  0.34647702  0.22757056
   0.44485528  0.11764434  0.21282904
   0.34058154  0.44653614  0.78129727
   0.67037975  0.10861786  0.42622448
   0.33209019  0.89609836  0.56292743
   0.66262455  0.57977304  0.24293518
   0.56871154  0.89671285  0.78010376
   0.12778190  0.66929601  0.77085814
   0.87932076  0.54208305  0.46012589
   0.11724747  0.44196180  0.77584315
   0.45793886  0.11277787  0.44410082
   0.66177618  0.55240119  0.46814339
   0.11224156  0.66047409  0.54601446
   0.43628081  0.33884101  0.23084761
   0.55869924  0.67144480  0.78014789
   0.89994005  0.33170590  0.44734755
   0.21598462  0.00509375  0.13221626
   0.34365113  0.43963200  0.54724439
   0.54977266  0.87357383  0.55259505
   0.23611391  0.22335816  0.89002656
   0.87120841  0.56074667  0.23109361
   0.79400384  0.00208624  0.87630829
   0.78380675  0.01609605  0.09272127
   0.90963707  0.09222082  0.10167072
   0.27056226  0.75708679  0.76419028
   0.22423373  0.45619361  0.81895256
   0.14751837  0.57569281  0.50674012
   0.44061684  0.54294957  0.50122671
   0.57026531  0.13317960  0.48189602
   0.81728840  0.90696467  0.86490932
   0.88310775  0.81703939  0.12724415
   0.06945665  0.89989500  0.91330939
   0.73474134  0.24554190  0.23974615
   0.57391617  0.41898053  0.45446074
   0.46639819  0.25436083  0.18695164
   0.54906532  0.76980495  0.82519552
   0.43532250  0.85564034  0.53680023
   0.86269068  0.41020068  0.49476902
   0.11752860  0.20385193  0.85919340
   0.19172917  0.10087571  0.15939320
   0.75854420  0.54310344  0.19671426
   0.93832338  0.29234418  0.15558780
   0.29118863  0.94223034  0.85355858
   0.02016427  0.32250280  0.80919342
   0.99878925  0.33747918  0.49977571
   0.60633081  0.25704080  0.70472407
   0.36182024  0.99909224  0.47374706
   0.66795908  0.67906519  0.80759581
   0.67097824  0.69637190  0.19122133
   0.30803269  0.01430670  0.19829075
   0.01195997  0.64731599  0.49013554
   0.32354503  0.32276822  0.83181577
   0.33744436  0.33479033  0.18269760
   0.70515563  0.99978684  0.81493671
   0.96369751  0.68088205  0.21294761
   0.63438184  0.96828558  0.47531812
   0.35660878  0.33420084  0.51759090
   0.05126719  0.71296920  0.83260658
   0.71943413  0.06859230  0.13754187
   0.11062901  0.25289932  0.14838728
   0.46959789  0.92753236  0.81073450
   0.09224398  0.53099022  0.81203949
   0.23382322  0.41937226  0.50671048
   0.55867210  0.77889477  0.49181685
   0.43757726  0.20638567  0.48948526
   0.87311464  0.72901932  0.86885418
   0.74557171  0.90098406  0.13393799
   0.23980277  0.11857539  0.86341854
   0.89552095  0.47401392  0.18214487
   0.76736081  0.55731202  0.50693022
   0.54259513  0.08747676  0.16569007
   0.20781331  0.78059203  0.52842261
   0.46315011  0.56000001  0.81950265
   0.53238264  0.45835299  0.23169657
   0.90176245  0.11503204  0.85811690
   0.11284147  0.89253923  0.15025878
   0.80376309  0.20814080  0.45574962
   0.01562331  0.26799704  0.99044154
   0.35627306  0.95189550  0.67365219
   0.11988490  0.43434319  0.66741783
   0.55233514  0.67941640  0.67131025
   0.46732471  0.12912647  0.33729857
   0.71276988  0.74558535  0.00441775
   0.26110099  0.02291509  0.02963850
   0.93272841  0.36441637  0.34283556
   0.68146208  0.60566647  0.36855999
   0.07917799  0.63607026  0.65085692
   0.34257264  0.43972413  0.65585004
   0.39986638  0.30388956  0.33938214
   0.75343226  0.00726224  0.98348284
   0.98632935  0.71236813  0.01307117
   0.63949139  0.04494577  0.31392795
   0.59545798  0.90157320  0.65070361
   0.24844772  0.25132121  0.99628105
   0.85846647  0.53610711  0.33909733
 
 position of ions in cartesian coordinates  (Angst):
   3.88015567  7.25326365  7.92441718
  -1.20888155  2.69366112 12.29400327
  12.20749692  2.83668249  1.56996124
   2.48678458 10.08053966  5.36699967
   4.00598063  3.79628296  6.28138307
  -1.25037396 10.52588893 10.83016876
   5.11575550  9.23527671  1.59448818
   8.30632604  1.39502860  3.06669931
   8.65720887  9.01966762 12.70636890
  -3.70676957 11.59224747 12.66098887
   5.58150644  8.96844093 12.47446473
   8.30387511  9.20565306  1.72465896
   1.47321848  2.75106221  1.68875586
  -1.23024415  5.22377817  7.56084507
   9.74784705  4.13467692  3.26328755
   5.36811224  1.41159810  3.01660523
   1.75610303  5.26262086 10.90047677
   8.57379549  1.31699196  6.02077452
  -1.46669502 10.55675617  7.82486431
   5.21826115  6.86454678  3.43254636
   1.82680634 10.57631060 10.88251670
  -2.70815535  7.86902531 10.71090043
   8.49863461  6.43193705  6.49044367
  -1.29772363  5.19302376 10.79499992
   5.61386108  1.35046693  6.24122010
   5.42473232  6.53771912  6.57240102
  -2.89330601  7.76877076  7.57649259
   3.73892304  4.01354051  3.25091921
   3.22963554  7.92476198 10.89769427
  10.22087121  3.95806093  6.32999033
   2.96618373  0.07255810  1.87075453
   1.81358160  5.18644802  7.64009655
   1.69229977 10.30739352  7.71153149
   1.85507929  2.62669656 12.41731419
   8.22746012  6.65573291  3.29672339
  11.07173498  0.06284253 12.31622757
  10.72743946  0.24322543  1.39542911
  11.94567431  1.14778405  1.53154854
  -1.33778502  8.91239264 10.63084788
   0.08837655  5.36721032 11.40895572
  -1.83150359  6.77443236  7.03993759
   2.43959927  6.41008434  7.00453680
   7.03077291  1.59774784  6.78140507
   5.20130867 10.71286700 12.09663889
   6.62418931  9.67465004  1.83319156
  -5.07166371 10.57549125 12.67174855
   8.50033190  2.93668542  3.42132289
   5.12221033  4.96173094  6.37944005
   4.72677619  3.02247421  2.64925704
   2.42987366  9.08059324 11.51715735
   0.23219434 10.08855037  7.47744058
   9.17595264  4.87811389  6.98024738
   0.34655880  2.38936404 11.97323924
   1.97967348  1.19738133  2.23943956
   6.78748133  6.44081768  2.80389492
  10.98017483  3.50365218  2.27252953
  -2.30724828 11.09067809 11.86578536
  -1.81667742  3.77969789 11.25517641
  11.55374008  4.03194009  7.07330398
   6.71210677  3.05322540  9.88234705
  -1.77295417 11.77269721  6.57892933
   4.69021411  8.02163528 11.29419371
   4.52885410  8.23828706  2.70485454
   4.18346823  0.18614689  2.80306492
  -4.19591021  7.60796063  6.78542627
   2.37447602  3.80392625 11.61085983
   2.39503303  3.95984417  2.56709711
   3.01081423 11.79821157 11.37880958
   8.68042785  8.07637602  3.04774146
   2.20224728 11.42953059  6.63936590
   2.70973458  3.94732605  7.23607685
  -4.05516239  8.37622689 11.55800645
   9.48543658  0.85546652  2.00766129
  -0.18189843  2.98077605  2.06453227
   0.25135544 10.93129505 11.29392220
  -2.24712378  6.23813466 11.28973754
   0.42982847  4.94107247  7.06207381
   2.45457467  9.19515334  6.87252181
   4.69850170  2.44960513  6.86428009
   7.19019853  8.62278804 12.17161468
   4.15137673 10.65254731  1.90218538
   2.61920742  1.39448228 12.05444718
   9.14986129  5.63785155  2.62404061
   6.85464795  6.60221134  7.12659702
   6.91786271  1.06452992  2.37494569
  -2.39756972  9.18941647  7.33564470
   2.67786618  6.60572780 11.44117589
   4.24865823  5.42671087  3.26713786
  11.78476241  1.39996927 12.06915816
  -4.52697611 10.50783986  2.04576113
   9.73909708  2.49699836  6.44295086
  -1.48161299  3.13422169 13.78391638
  -1.49922598 11.21277133  9.36698472
  -1.22407095  5.10580771  9.28509846
   3.07225987  8.02037191  9.37974600
   5.61697222  1.54573068  4.75314334
   4.74368553  8.82425030  0.10404953
   3.45325885  0.28760563  0.44620551
  10.43556452  4.34747920  4.87579399
   5.31853101  7.16798172  5.18368029
  -3.16858200  7.47707422  9.03467067
   1.81297352  5.18520346  9.15324990
   3.49003488  3.59741031  4.76083961
  10.49072857  0.11864347 13.80381124
   8.75013182  8.45264162  0.26347452
   8.56737792  0.56786432  4.45641416
   2.14516667 10.63808981  9.08268981
   1.84870987  2.95442483 13.89752932
   8.23488432  6.36264197  4.80167867
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   75831

 maximum and minimum number of plane-waves per node :      1899     1894

 maximum number of plane-waves:     75831
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   27
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -27


 real space projection operators:
  total allocation   :      44266.88 KBytes
  max/ min on nodes  :       1643.55        994.95


 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    55401. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6915. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9933. kBytes
 
     INWAV:  cpu time      2.9069: real time      2.9146
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 55
  (NGX  =168   NGY  =168   NGZ  =168)
  gives a total of 166375 points

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


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


 Maximum index for non-local projection operator          391
 Maximum index for augmentation-charges          330 (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      0.0034: real time      0.0035


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




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


    POTLOK:  cpu time      0.5314: real time      0.5338
    SETDIJ:  cpu time      1.7713: real time      1.7761
    TRIAL :  cpu time      2.6887: real time      2.7001
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      5.0009: real time      5.0198

 eigenvalue-minimisations  :  2730
 total energy-change (2. order) :-0.9958573E+03  (-0.1848381E-03)
 number of electron     771.0000071 magnetization       2.9922827
 augmentation part      163.7908491 magnetization       0.8857087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.92426791
  Ewald energy   TEWEN  =     -6789.67687601
  -Hartree energ DENC   =    -62907.09607090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.10852883
  PAW double counting   =     84276.60278220   -91711.33818872
  entropy T*S    EENTRO =        -0.00174534
  eigenvalues    EBANDS =    -21652.65682373
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.85728417 eV

  energy without entropy =     -995.85553883  energy(sigma->0) =     -995.85641150


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




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


    TRIAL :  cpu time      2.6810: real time      2.6883
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.6838: real time      2.6911

 eigenvalue-minimisations  :  2780
 total energy-change (2. order) :-0.1022319E-03  (-0.1022313E-03)
 number of electron     771.0000071 magnetization       2.9922827
 augmentation part      163.7908491 magnetization       0.8857087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.92426791
  Ewald energy   TEWEN  =     -6789.67687601
  -Hartree energ DENC   =    -62907.09607090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.10852883
  PAW double counting   =     84276.60278220   -91711.33818872
  entropy T*S    EENTRO =        -0.00174535
  eigenvalues    EBANDS =    -21652.65692595
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.85738640 eV

  energy without entropy =     -995.85564105  energy(sigma->0) =     -995.85651372


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




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


    TRIAL :  cpu time      2.4376: real time      2.4440
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.4393: real time      2.4457

 eigenvalue-minimisations  :  2510
 total energy-change (2. order) :-0.1035696E-04  (-0.1035814E-04)
 number of electron     771.0000071 magnetization       2.9922827
 augmentation part      163.7908491 magnetization       0.8857087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.92426791
  Ewald energy   TEWEN  =     -6789.67687601
  -Hartree energ DENC   =    -62907.09607090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.10852883
  PAW double counting   =     84276.60278220   -91711.33818872
  entropy T*S    EENTRO =        -0.00174535
  eigenvalues    EBANDS =    -21652.65693631
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.85739676 eV

  energy without entropy =     -995.85565141  energy(sigma->0) =     -995.85652408


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




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


    TRIAL :  cpu time      1.9792: real time      1.9845
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.9810: real time      1.9865

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.1309978E-05  (-0.1310123E-05)
 number of electron     771.0000071 magnetization       2.9922827
 augmentation part      163.7908491 magnetization       0.8857087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.92426791
  Ewald energy   TEWEN  =     -6789.67687601
  -Hartree energ DENC   =    -62907.09607090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.10852883
  PAW double counting   =     84276.60278220   -91711.33818872
  entropy T*S    EENTRO =        -0.00174535
  eigenvalues    EBANDS =    -21652.65693762
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.85739807 eV

  energy without entropy =     -995.85565272  energy(sigma->0) =     -995.85652539


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




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


    TRIAL :  cpu time      1.7607: real time      1.7654
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      1.9002: real time      1.9056

 eigenvalue-minimisations  :  1490
 total energy-change (2. order) :-0.4002941E-06  (-0.3998963E-06)
 number of electron     771.0000071 magnetization       2.9935427
 augmentation part      163.8095565 magnetization       0.8869887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.92426791
  Ewald energy   TEWEN  =     -6789.67687601
  -Hartree energ DENC   =    -62907.09607090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.10852883
  PAW double counting   =     84276.60278220   -91711.33818872
  entropy T*S    EENTRO =        -0.00174535
  eigenvalues    EBANDS =    -21652.65693802
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.85739847 eV

  energy without entropy =     -995.85565312  energy(sigma->0) =     -995.85652579


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




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


    POTLOK:  cpu time      0.4538: real time      0.4551
    SETDIJ:  cpu time      1.7484: real time      1.7528
    TRIAL :  cpu time      1.8438: real time      1.8501
    CORREC:  cpu time     12.5273: real time     12.5617
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time     16.7129: real time     16.7598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1012207E-03  (-0.7466269E-04)
 number of electron     771.0000071 magnetization       2.9935386
 augmentation part      163.8096111 magnetization       0.8869902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.92426791
  Ewald energy   TEWEN  =     -6789.67687601
  -Hartree energ DENC   =    -62906.50826568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.11465477
  PAW double counting   =     84272.06721430   -91707.53697129
  entropy T*S    EENTRO =        -0.00174629
  eigenvalues    EBANDS =    -21652.51661994
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.85749969 eV

  energy without entropy =     -995.85575340  energy(sigma->0) =     -995.85662654


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




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


    POTLOK:  cpu time      0.4288: real time      0.4298
    SETDIJ:  cpu time      1.7951: real time      1.7998
    TRIAL :  cpu time      1.8386: real time      1.8438
    CORREC:  cpu time     12.8106: real time     12.8451
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time     17.0129: real time     17.0588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6833478E-05  (-0.6631489E-04)
 number of electron     771.0000071 magnetization       2.9935312
 augmentation part      163.8096962 magnetization       0.8869920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.92426791
  Ewald energy   TEWEN  =     -6789.67687601
  -Hartree energ DENC   =    -62906.52524184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.11526041
  PAW double counting   =     84272.08721092   -91707.56447084
  entropy T*S    EENTRO =        -0.00174798
  eigenvalues    EBANDS =    -21652.49275239
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.85750652 eV

  energy without entropy =     -995.85575855  energy(sigma->0) =     -995.85663253


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




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


    POTLOK:  cpu time      0.4381: real time      0.4394
    SETDIJ:  cpu time      1.8032: real time      1.8077
    TRIAL :  cpu time      1.7824: real time      1.7875
    CORREC:  cpu time     12.4668: real time     12.5008
    CHARGE:  cpu time      0.1416: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time     16.6333: real time     16.6787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1033720E-04  (-0.5348839E-04)
 number of electron     771.0000071 magnetization       2.9935180
 augmentation part      163.8098217 magnetization       0.8869937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.92426791
  Ewald energy   TEWEN  =     -6789.67687601
  -Hartree energ DENC   =    -62906.55246397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.11622350
  PAW double counting   =     84272.11955328   -91707.60864864
  entropy T*S    EENTRO =        -0.00175098
  eigenvalues    EBANDS =    -21652.45466655
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.85751686 eV

  energy without entropy =     -995.85576588  energy(sigma->0) =     -995.85664137


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




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


    POTLOK:  cpu time      0.4806: real time      0.4818
    SETDIJ:  cpu time      1.8210: real time      1.8258
    TRIAL :  cpu time      1.9218: real time      1.9272
    CORREC:  cpu time     12.3921: real time     12.4254
    CHARGE:  cpu time      0.1382: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time     16.7547: real time     16.8003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1460285E-04  (-0.3737716E-04)
 number of electron     771.0000071 magnetization       2.9934948
 augmentation part      163.8099881 magnetization       0.8869936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.92426791
  Ewald energy   TEWEN  =     -6789.67687601
  -Hartree energ DENC   =    -62906.59484524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.11770498
  PAW double counting   =     84272.17055586   -91707.67759612
  entropy T*S    EENTRO =        -0.00175623
  eigenvalues    EBANDS =    -21652.39583348
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.85753146 eV

  energy without entropy =     -995.85577523  energy(sigma->0) =     -995.85665335


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




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


    POTLOK:  cpu time      0.4310: real time      0.4321
    SETDIJ:  cpu time      1.7865: real time      1.7912
    TRIAL :  cpu time      1.8134: real time      1.8186
    CORREC:  cpu time     12.6026: real time     12.6367
    CHARGE:  cpu time      0.1492: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time     16.7840: real time     16.8297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1835152E-04  (-0.2072556E-04)
 number of electron     771.0000071 magnetization       2.9934552
 augmentation part      163.8101601 magnetization       0.8869877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.92426791
  Ewald energy   TEWEN  =     -6789.67687601
  -Hartree energ DENC   =    -62906.65745444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.11985150
  PAW double counting   =     84272.24749251   -91707.77981861
  entropy T*S    EENTRO =        -0.00176522
  eigenvalues    EBANDS =    -21652.31009804
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.85754981 eV

  energy without entropy =     -995.85578459  energy(sigma->0) =     -995.85666720


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




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


    POTLOK:  cpu time      0.4380: real time      0.4394
    SETDIJ:  cpu time      1.7743: real time      1.7789
    TRIAL :  cpu time      1.7678: real time      1.7727
    CORREC:  cpu time     12.4725: real time     12.5062
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time     16.6058: real time     16.6509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1893692E-04  (-0.8846176E-05)
 number of electron     771.0000071 magnetization       2.9933895
 augmentation part      163.8102148 magnetization       0.8869670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.92426791
  Ewald energy   TEWEN  =     -6789.67687601
  -Hartree energ DENC   =    -62906.74153532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.12262980
  PAW double counting   =     84272.35488131   -91707.91798618
  entropy T*S    EENTRO =        -0.00178008
  eigenvalues    EBANDS =    -21652.19802664
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.85756875 eV

  energy without entropy =     -995.85578867  energy(sigma->0) =     -995.85667871


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




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


    POTLOK:  cpu time      0.4271: real time      0.4281
    SETDIJ:  cpu time      1.7808: real time      1.7855
    TRIAL :  cpu time      1.9361: real time      1.9415
    CORREC:  cpu time      3.1499: real time      3.1583
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.4333: real time      7.4533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1448135E-04  (-0.2586323E-05)
 number of electron     771.0000071 magnetization       2.9933528
 augmentation part      163.8101033 magnetization       0.8869484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.92426791
  Ewald energy   TEWEN  =     -6789.67687601
  -Hartree energ DENC   =    -62906.83565802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.12547022
  PAW double counting   =     84272.48584130   -91708.07507665
  entropy T*S    EENTRO =        -0.00178835
  eigenvalues    EBANDS =    -21652.08061351
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.85758323 eV

  energy without entropy =     -995.85579488  energy(sigma->0) =     -995.85668905


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




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


    POTLOK:  cpu time      0.4321: real time      0.4335
    SETDIJ:  cpu time      1.7976: real time      1.8024
    TRIAL :  cpu time      1.8598: real time      1.8651
    CORREC:  cpu time      3.1806: real time      3.1891
    EDDIAG:  cpu time      0.4785: real time      0.4799
    CHARGE:  cpu time      0.1409: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      7.8903: real time      7.9123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3877722E-05  (-0.2037530E-05)
 number of electron     771.0000071 magnetization       2.9933189
 augmentation part      163.8099819 magnetization       0.8869290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.92426791
  Ewald energy   TEWEN  =     -6789.67687601
  -Hartree energ DENC   =    -62906.86061361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.12597046
  PAW double counting   =     84272.53059476   -91708.11923396
  entropy T*S    EENTRO =        -0.00179600
  eigenvalues    EBANDS =    -21652.05674991
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.85758711 eV

  energy without entropy =     -995.85579111  energy(sigma->0) =     -995.85668911


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


  average scaling for gradient   0.6057


 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 -90.3590       2 -54.0163       3 -52.7718       4 -54.7446       5 -54.3830
       6 -50.6679       7 -51.9444       8 -52.7286       9 -50.1012      10-103.7615
      11-104.3276      12-103.9794      13-105.2891      14-105.8844      15-104.9101
      16-105.3900      17-105.8467      18-106.5566      19-105.2714      20-105.3396
      21-105.4300      22-104.0111      23-105.6814      24 -85.0771      25 -85.5083
      26 -84.8441      27 -84.4881      28 -85.3053      29 -84.3498      30 -84.9437
      31 -83.9887      32 -85.3431      33 -86.4177      34 -84.9819      35 -84.1950
      36 -85.9554      37 -86.3312      38-126.4708      39-122.8067      40-125.3558
      41-124.9156      42-125.2306      43-125.8484      44-125.4572      45-123.3394
      46-122.3448      47-124.1509      48-126.4890      49-125.3255      50-124.8112
      51-126.1626      52-125.1171      53-126.1305      54-124.4858      55-124.5907
      56-124.1154      57-122.5566      58-126.1451      59-125.1639      60-125.6705
      61-125.4485      62-124.4424      63-123.7912      64-124.4622      65-124.8388
      66-125.1899      67-125.2398      68-125.7148      69-124.1869      70-127.5711
      71-126.4025      72-122.3616      73-126.5449      74-124.1295      75-123.0909
      76-124.7649      77-125.5868      78-126.8990      79-126.5019      80-122.4104
      81-126.2014      82-124.6214      83-124.4558      84-125.4513      85-124.0663
      86-124.8851      87-124.9199      88-125.4008      89-126.7408      90-124.1774
      91-125.5970      92-125.5270      93-123.0215      94-125.3925      95-124.7606
      96-125.5581      97-123.4833      98-124.1064      99-124.9416     100-125.4393
     101-124.4016     102-125.6838     103-126.4410     104-127.3237     105-122.1783
     106-124.9730     107-126.4290     108-125.2312     109-124.7671
 
 
 
 E-fermi :  -0.8841     XC(G=0):  -6.7829     alpha+bet : -6.1923

 Fermi energy:        -0.8841484366

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.6904      1.00000
      2    -140.3296      1.00000
      3    -139.9612      1.00000
      4    -138.7067      1.00000
      5    -138.6627      1.00000
      6    -137.8778      1.00000
      7    -136.6022      1.00000
      8    -136.0327      1.00000
      9    -118.2909      1.00000
     10    -107.3769      1.00000
     11    -106.7084      1.00000
     12    -106.6715      1.00000
     13    -106.5039      1.00000
     14    -106.2530      1.00000
     15    -106.2117      1.00000
     16    -106.1623      1.00000
     17    -106.1147      1.00000
     18    -106.0941      1.00000
     19    -105.7312      1.00000
     20    -105.1502      1.00000
     21    -104.8339      1.00000
     22    -104.8015      1.00000
     23    -104.5838      1.00000
     24     -94.9810      1.00000
     25     -94.9127      1.00000
     26     -94.8142      1.00000
     27     -94.5547      1.00000
     28     -94.5477      1.00000
     29     -94.5433      1.00000
     30     -94.2042      1.00000
     31     -94.1771      1.00000
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     53     -67.0589      1.00000
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    387      -0.9708      0.99666
    388       0.5082      0.00000
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    478       8.4140      0.00000
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    519       9.7345      0.00000
    520       9.7684      0.00000
 Fermi energy:        -0.8841484366

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.6904      1.00000
      2    -140.3294      1.00000
      3    -139.9612      1.00000
      4    -138.7068      1.00000
      5    -138.6626      1.00000
      6    -137.8779      1.00000
      7    -136.6022      1.00000
      8    -136.0327      1.00000
      9    -117.3490      1.00000
     10    -107.3769      1.00000
     11    -106.7084      1.00000
     12    -106.6715      1.00000
     13    -106.5033      1.00000
     14    -106.2530      1.00000
     15    -106.2117      1.00000
     16    -106.1619      1.00000
     17    -106.1147      1.00000
     18    -106.0941      1.00000
     19    -105.7312      1.00000
     20    -105.1502      1.00000
     21    -104.8339      1.00000
     22    -104.8015      1.00000
     23    -104.5838      1.00000
     24     -94.9811      1.00000
     25     -94.9127      1.00000
     26     -94.8142      1.00000
     27     -94.5546      1.00000
     28     -94.5476      1.00000
     29     -94.5432      1.00000
     30     -94.2042      1.00000
     31     -94.1771      1.00000
     32     -94.1548      1.00000
     33     -92.9829      1.00000
     34     -92.9417      1.00000
     35     -92.9181      1.00000
     36     -92.8644      1.00000
     37     -92.8581      1.00000
     38     -92.8288      1.00000
     39     -92.1750      1.00000
     40     -92.0575      1.00000
     41     -92.0482      1.00000
     42     -90.8278      1.00000
     43     -90.8176      1.00000
     44     -90.8039      1.00000
     45     -90.2543      1.00000
     46     -90.2461      1.00000
     47     -90.2401      1.00000
     48     -73.2707      1.00000
     49     -73.2456      1.00000
     50     -73.1230      1.00000
     51     -67.1706      1.00000
     52     -67.0844      1.00000
     53     -67.0589      1.00000
     54     -66.4592      1.00000
     55     -66.4304      1.00000
     56     -66.4227      1.00000
     57     -66.4214      1.00000
     58     -66.4025      1.00000
     59     -66.3745      1.00000
     60     -66.2513      1.00000
     61     -66.2367      1.00000
     62     -66.2077      1.00000
     63     -66.0331      1.00000
     64     -65.9907      1.00000
     65     -65.9879      1.00000
     66     -65.9376      1.00000
     67     -65.9232      1.00000
     68     -65.9162      1.00000
     69     -65.8993      1.00000
     70     -65.8930      1.00000
     71     -65.8712      1.00000
     72     -65.8580      1.00000
     73     -65.8512      1.00000
     74     -65.8490      1.00000
     75     -65.8295      1.00000
     76     -65.8183      1.00000
     77     -65.7629      1.00000
     78     -65.4797      1.00000
     79     -65.4564      1.00000
     80     -65.4444      1.00000
     81     -64.9318      1.00000
     82     -64.8805      1.00000
     83     -64.8214      1.00000
     84     -64.6072      1.00000
     85     -64.5646      1.00000
     86     -64.5629      1.00000
     87     -64.5372      1.00000
     88     -64.5137      1.00000
     89     -64.4904      1.00000
     90     -64.3553      1.00000
     91     -64.3154      1.00000
     92     -64.2642      1.00000
     93     -26.0923      1.00000
     94     -25.9996      1.00000
     95     -25.1227      1.00000
     96     -24.9751      1.00000
     97     -24.7910      1.00000
     98     -24.6429      1.00000
     99     -24.6168      1.00000
    100     -24.3176      1.00000
    101     -24.1892      1.00000
    102     -24.0782      1.00000
    103     -23.7922      1.00000
    104     -23.7459      1.00000
    105     -23.6933      1.00000
    106     -23.6722      1.00000
    107     -23.5604      1.00000
    108     -23.3854      1.00000
    109     -23.3678      1.00000
    110     -23.2661      1.00000
    111     -23.2203      1.00000
    112     -23.1808      1.00000
    113     -23.0191      1.00000
    114     -22.9289      1.00000
    115     -22.7571      1.00000
    116     -22.6578      1.00000
    117     -22.6099      1.00000
    118     -22.4347      1.00000
    119     -22.3438      1.00000
    120     -22.3247      1.00000
    121     -22.3186      1.00000
    122     -22.2661      1.00000
    123     -22.2329      1.00000
    124     -22.2071      1.00000
    125     -22.0658      1.00000
    126     -21.9876      1.00000
    127     -21.9640      1.00000
    128     -21.9171      1.00000
    129     -21.8800      1.00000
    130     -21.8238      1.00000
    131     -21.7512      1.00000
    132     -21.7177      1.00000
    133     -21.6566      1.00000
    134     -21.6491      1.00000
    135     -21.5653      1.00000
    136     -21.5061      1.00000
    137     -21.4555      1.00000
    138     -21.4237      1.00000
    139     -21.3773      1.00000
    140     -21.2152      1.00000
    141     -21.1955      1.00000
    142     -21.1301      1.00000
    143     -21.1212      1.00000
    144     -21.0901      1.00000
    145     -21.0319      1.00000
    146     -21.0243      1.00000
    147     -20.8694      1.00000
    148     -20.8307      1.00000
    149     -20.7578      1.00000
    150     -20.6431      1.00000
    151     -20.6229      1.00000
    152     -20.4061      1.00000
    153     -20.2514      1.00000
    154     -20.2466      1.00000
    155     -19.8526      1.00000
    156     -19.6821      1.00000
    157     -19.5211      1.00000
    158     -19.1924      1.00000
    159     -18.9824      1.00000
    160     -18.8162      1.00000
    161     -18.5356      1.00000
    162     -18.4644      1.00000
    163     -18.3346      1.00000
    164     -16.3196      1.00000
    165     -14.4940      1.00000
    166     -13.5366      1.00000
    167     -13.2253      1.00000
    168     -12.7581      1.00000
    169     -12.3424      1.00000
    170     -12.2475      1.00000
    171     -12.1628      1.00000
    172     -11.9820      1.00000
    173     -11.8241      1.00000
    174     -11.6230      1.00000
    175     -11.4366      1.00000
    176     -11.3473      1.00000
    177     -11.1637      1.00000
    178     -10.9842      1.00000
    179     -10.9111      1.00000
    180     -10.8203      1.00000
    181     -10.6424      1.00000
    182     -10.6321      1.00000
    183     -10.4731      1.00000
    184     -10.3029      1.00000
    185     -10.1945      1.00000
    186     -10.0535      1.00000
    187      -9.9747      1.00000
    188      -9.8783      1.00000
    189      -9.7702      1.00000
    190      -9.7525      1.00000
    191      -9.6513      1.00000
    192      -9.6354      1.00000
    193      -9.5413      1.00000
    194      -9.4505      1.00000
    195      -9.3826      1.00000
    196      -9.2730      1.00000
    197      -9.1861      1.00000
    198      -9.1151      1.00000
    199      -9.0840      1.00000
    200      -9.0731      1.00000
    201      -9.0044      1.00000
    202      -8.9074      1.00000
    203      -8.6909      1.00000
    204      -8.6646      1.00000
    205      -8.5800      1.00000
    206      -8.4611      1.00000
    207      -8.4415      1.00000
    208      -8.4040      1.00000
    209      -8.3703      1.00000
    210      -8.3129      1.00000
    211      -8.2857      1.00000
    212      -8.2565      1.00000
    213      -8.2121      1.00000
    214      -8.1891      1.00000
    215      -8.1181      1.00000
    216      -8.0337      1.00000
    217      -7.9842      1.00000
    218      -7.9466      1.00000
    219      -7.8934      1.00000
    220      -7.8823      1.00000
    221      -7.8155      1.00000
    222      -7.7765      1.00000
    223      -7.6187      1.00000
    224      -7.6020      1.00000
    225      -7.5558      1.00000
    226      -7.5051      1.00000
    227      -7.3184      1.00000
    228      -7.2852      1.00000
    229      -7.2504      1.00000
    230      -7.1778      1.00000
    231      -7.1578      1.00000
    232      -7.1144      1.00000
    233      -7.0954      1.00000
    234      -7.0134      1.00000
    235      -6.9355      1.00000
    236      -6.8976      1.00000
    237      -6.6928      1.00000
    238      -6.6720      1.00000
    239      -6.6218      1.00000
    240      -6.6039      1.00000
    241      -6.5778      1.00000
    242      -6.5604      1.00000
    243      -6.5414      1.00000
    244      -6.4851      1.00000
    245      -6.4287      1.00000
    246      -6.4036      1.00000
    247      -6.3499      1.00000
    248      -6.3071      1.00000
    249      -6.2926      1.00000
    250      -6.2203      1.00000
    251      -6.1811      1.00000
    252      -6.1214      1.00000
    253      -6.1011      1.00000
    254      -6.0572      1.00000
    255      -6.0357      1.00000
    256      -6.0191      1.00000
    257      -5.9744      1.00000
    258      -5.9405      1.00000
    259      -5.8860      1.00000
    260      -5.8553      1.00000
    261      -5.8461      1.00000
    262      -5.7934      1.00000
    263      -5.7265      1.00000
    264      -5.6967      1.00000
    265      -5.6578      1.00000
    266      -5.5717      1.00000
    267      -5.5566      1.00000
    268      -5.5480      1.00000
    269      -5.4757      1.00000
    270      -5.4416      1.00000
    271      -5.4229      1.00000
    272      -5.4122      1.00000
    273      -5.3954      1.00000
    274      -5.3720      1.00000
    275      -5.3653      1.00000
    276      -5.2977      1.00000
    277      -5.2866      1.00000
    278      -5.2675      1.00000
    279      -5.2430      1.00000
    280      -5.2002      1.00000
    281      -5.1777      1.00000
    282      -5.1553      1.00000
    283      -5.1313      1.00000
    284      -5.1247      1.00000
    285      -5.0971      1.00000
    286      -5.0694      1.00000
    287      -5.0554      1.00000
    288      -5.0233      1.00000
    289      -5.0059      1.00000
    290      -4.9691      1.00000
    291      -4.9415      1.00000
    292      -4.9159      1.00000
    293      -4.8870      1.00000
    294      -4.8513      1.00000
    295      -4.8398      1.00000
    296      -4.8139      1.00000
    297      -4.8073      1.00000
    298      -4.7911      1.00000
    299      -4.7745      1.00000
    300      -4.7533      1.00000
    301      -4.7274      1.00000
    302      -4.7193      1.00000
    303      -4.6763      1.00000
    304      -4.6357      1.00000
    305      -4.5834      1.00000
    306      -4.5805      1.00000
    307      -4.5508      1.00000
    308      -4.5115      1.00000
    309      -4.4927      1.00000
    310      -4.4425      1.00000
    311      -4.4101      1.00000
    312      -4.4005      1.00000
    313      -4.3505      1.00000
    314      -4.3431      1.00000
    315      -4.3158      1.00000
    316      -4.2734      1.00000
    317      -4.2458      1.00000
    318      -4.2277      1.00000
    319      -4.1925      1.00000
    320      -4.1808      1.00000
    321      -4.1588      1.00000
    322      -4.1325      1.00000
    323      -4.0900      1.00000
    324      -4.0595      1.00000
    325      -4.0216      1.00000
    326      -4.0135      1.00000
    327      -3.9878      1.00000
    328      -3.9493      1.00000
    329      -3.9402      1.00000
    330      -3.9198      1.00000
    331      -3.8576      1.00000
    332      -3.8483      1.00000
    333      -3.8162      1.00000
    334      -3.7810      1.00000
    335      -3.7559      1.00000
    336      -3.7245      1.00000
    337      -3.6868      1.00000
    338      -3.6470      1.00000
    339      -3.5960      1.00000
    340      -3.5655      1.00000
    341      -3.5612      1.00000
    342      -3.5486      1.00000
    343      -3.5268      1.00000
    344      -3.4638      1.00000
    345      -3.4263      1.00000
    346      -3.3942      1.00000
    347      -3.3756      1.00000
    348      -3.3353      1.00000
    349      -3.2832      1.00000
    350      -3.2151      1.00000
    351      -3.1869      1.00000
    352      -3.1754      1.00000
    353      -3.1492      1.00000
    354      -3.0964      1.00000
    355      -3.0852      1.00000
    356      -3.0488      1.00000
    357      -2.9928      1.00000
    358      -2.9741      1.00000
    359      -2.9673      1.00000
    360      -2.9248      1.00000
    361      -2.8963      1.00000
    362      -2.8401      1.00000
    363      -2.8080      1.00000
    364      -2.7644      1.00000
    365      -2.7459      1.00000
    366      -2.7234      1.00000
    367      -2.6902      1.00000
    368      -2.6667      1.00000
    369      -2.6277      1.00000
    370      -2.5662      1.00000
    371      -2.5310      1.00000
    372      -2.4614      1.00000
    373      -2.4504      1.00000
    374      -2.4102      1.00000
    375      -2.3420      1.00000
    376      -2.1809      1.00000
    377      -2.1186      1.00000
    378      -2.0179      1.00000
    379      -1.7182      1.00000
    380      -1.6136      1.00000
    381      -1.5853      1.00000
    382      -1.2674      1.00000
    383      -1.1228      1.00000
    384      -0.9649      0.99428
    385      -0.8280      0.00906
    386       0.0159      0.00000
    387       0.0405      0.00000
    388       0.5084      0.00000
    389       2.7769      0.00000
    390       3.4992      0.00000
    391       3.6640      0.00000
    392       4.0018      0.00000
    393       4.3331      0.00000
    394       4.6798      0.00000
    395       4.7048      0.00000
    396       4.8802      0.00000
    397       5.0321      0.00000
    398       5.1221      0.00000
    399       5.1728      0.00000
    400       5.2583      0.00000
    401       5.3744      0.00000
    402       5.4094      0.00000
    403       5.5817      0.00000
    404       5.6472      0.00000
    405       5.7054      0.00000
    406       5.7898      0.00000
    407       5.8123      0.00000
    408       5.8508      0.00000
    409       5.8708      0.00000
    410       5.9371      0.00000
    411       5.9968      0.00000
    412       6.0552      0.00000
    413       6.1421      0.00000
    414       6.1875      0.00000
    415       6.1988      0.00000
    416       6.2583      0.00000
    417       6.2704      0.00000
    418       6.3527      0.00000
    419       6.4093      0.00000
    420       6.4633      0.00000
    421       6.4990      0.00000
    422       6.5731      0.00000
    423       6.5927      0.00000
    424       6.6483      0.00000
    425       6.6781      0.00000
    426       6.6848      0.00000
    427       6.8123      0.00000
    428       6.8422      0.00000
    429       6.9052      0.00000
    430       6.9306      0.00000
    431       6.9493      0.00000
    432       7.0186      0.00000
    433       7.0656      0.00000
    434       7.0964      0.00000
    435       7.1128      0.00000
    436       7.1440      0.00000
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    445       7.4854      0.00000
    446       7.5344      0.00000
    447       7.5654      0.00000
    448       7.5952      0.00000
    449       7.6240      0.00000
    450       7.6365      0.00000
    451       7.6825      0.00000
    452       7.7093      0.00000
    453       7.7298      0.00000
    454       7.7521      0.00000
    455       7.7792      0.00000
    456       7.8021      0.00000
    457       7.8074      0.00000
    458       7.8301      0.00000
    459       7.8437      0.00000
    460       7.8910      0.00000
    461       7.9530      0.00000
    462       7.9680      0.00000
    463       8.0008      0.00000
    464       8.0246      0.00000
    465       8.0420      0.00000
    466       8.0695      0.00000
    467       8.0957      0.00000
    468       8.1316      0.00000
    469       8.1425      0.00000
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    471       8.2391      0.00000
    472       8.2450      0.00000
    473       8.2628      0.00000
    474       8.3179      0.00000
    475       8.3393      0.00000
    476       8.3806      0.00000
    477       8.3980      0.00000
    478       8.4262      0.00000
    479       8.4517      0.00000
    480       8.5041      0.00000
    481       8.5358      0.00000
    482       8.5724      0.00000
    483       8.5824      0.00000
    484       8.6130      0.00000
    485       8.6398      0.00000
    486       8.6615      0.00000
    487       8.6779      0.00000
    488       8.7207      0.00000
    489       8.7444      0.00000
    490       8.7727      0.00000
    491       8.8108      0.00000
    492       8.8478      0.00000
    493       8.8729      0.00000
    494       8.9188      0.00000
    495       8.9280      0.00000
    496       8.9346      0.00000
    497       8.9790      0.00000
    498       9.0290      0.00000
    499       9.0752      0.00000
    500       9.0815      0.00000
    501       9.1168      0.00000
    502       9.1290      0.00000
    503       9.1818      0.00000
    504       9.2022      0.00000
    505       9.2216      0.00000
    506       9.2439      0.00000
    507       9.2638      0.00000
    508       9.3340      0.00000
    509       9.3699      0.00000
    510       9.3753      0.00000
    511       9.4646      0.00000
    512       9.4767      0.00000
    513       9.5062      0.00000
    514       9.5442      0.00000
    515       9.5746      0.00000
    516       9.6031      0.00000
    517       9.6787      0.00000
    518       9.6947      0.00000
    519       9.7514      0.00000
    520       9.7812      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
-79.610  16.941 -16.823   0.048   0.118  -0.134   0.039   0.100
 16.941   3.716  -6.530  -0.010  -0.021   0.010  -0.008  -0.017
-16.823  -6.530  15.581   0.025   0.049  -0.036   0.025   0.042
  0.048  -0.010   0.025 -75.921  -0.337  -0.082 -66.152  -0.281
  0.118  -0.021   0.049  -0.337 -76.180   0.176  -0.281 -66.365
 -0.134   0.010  -0.036  -0.082   0.176 -76.421  -0.072   0.144
  0.039  -0.008   0.025 -66.152  -0.281  -0.072 -57.693  -0.235
  0.100  -0.017   0.042  -0.281 -66.365   0.144  -0.235 -57.869
 -0.116   0.006  -0.026  -0.072   0.144 -66.570  -0.063   0.118
  0.019  -0.010   0.042   6.837  -0.199  -0.020   3.544  -0.184
  0.057  -0.020   0.047  -0.199   6.661   0.123  -0.184   3.378
 -0.037   0.038  -0.036  -0.020   0.123   6.558  -0.016   0.113
 -0.089   0.008   0.019  -0.084   0.001   0.037  -0.076  -0.001
 -0.357   0.086  -0.075   0.061   0.022   0.001   0.052   0.019
 -0.004   0.010  -0.017  -0.014   0.074   0.043  -0.010   0.066
  0.185  -0.053   0.087   0.001  -0.100   0.094  -0.001  -0.090
 -0.265   0.060  -0.062  -0.010   0.016  -0.090  -0.010   0.011
  0.074   0.001  -0.001   0.043  -0.010  -0.049   0.037  -0.007
  0.374  -0.050  -0.072  -0.049  -0.011  -0.010  -0.041  -0.009
  0.020  -0.008  -0.024   0.021  -0.040  -0.030   0.015  -0.035
 -0.197   0.041   0.020  -0.010   0.056  -0.100  -0.007   0.049
  0.266  -0.038  -0.025  -0.001  -0.025   0.066  -0.002  -0.020
 -0.054  -0.006  -0.023  -0.002   0.014   0.056   0.009   0.014
 -0.357  -0.029  -0.053   0.037   0.002   0.014   0.030  -0.001
 -0.033  -0.008   0.005  -0.027   0.011   0.016  -0.024   0.003
  0.193  -0.001   0.025   0.014  -0.013   0.102   0.014  -0.002
 -0.244  -0.009  -0.053   0.007   0.032  -0.039   0.010   0.030
 -0.008  -0.001   0.028  -0.015  -0.016  -0.004  -0.015  -0.013
 -0.008   0.001   0.027  -0.012  -0.013  -0.030  -0.008  -0.011
  0.006  -0.001  -0.021   0.009   0.003   0.000   0.006  -0.002
  0.012   0.001  -0.036   0.015   0.023   0.004   0.015   0.017
 -0.006   0.000   0.015   0.000   0.001  -0.016   0.000   0.004
 -0.008  -0.001   0.030  -0.009  -0.026   0.006  -0.003  -0.023
  0.006   0.001  -0.016   0.018   0.008   0.005   0.015   0.006
  0.000   0.012  -0.005   0.140   0.087   0.012   0.114   0.074
  0.004   0.008   0.005   0.004   0.053   0.237   0.008   0.046
 -0.007  -0.008   0.006  -0.005   0.080   0.000  -0.007   0.060
 -0.008  -0.016   0.008  -0.136  -0.091   0.016  -0.110  -0.080
  0.012   0.005  -0.000   0.000  -0.091   0.097  -0.000  -0.072
 -0.001   0.014  -0.013  -0.024   0.183  -0.086  -0.014   0.152
 -0.007  -0.009   0.006  -0.075  -0.037   0.028  -0.065  -0.032
 pseudopotential strength for first ion, spin component:           2
-79.564  16.756 -16.690   0.001   0.048  -0.126   0.001   0.042
 16.756   3.719  -6.570   0.011   0.009   0.008   0.013   0.011
-16.690  -6.570  15.568  -0.017  -0.013  -0.031  -0.007  -0.008
  0.001   0.011  -0.017 -75.515  -0.007  -0.015 -65.806   0.004
  0.048   0.009  -0.013  -0.007 -75.480   0.012   0.004 -65.769
 -0.126   0.008  -0.031  -0.015   0.012 -75.520  -0.009   0.011
  0.001   0.013  -0.007 -65.806   0.004  -0.009 -57.397   0.010
  0.042   0.011  -0.008   0.004 -65.769   0.011   0.010 -57.361
 -0.111   0.006  -0.014  -0.009   0.011 -65.802  -0.005   0.011
 -0.044  -0.019   0.057   7.130  -0.085  -0.051   3.792  -0.093
 -0.035  -0.031   0.067  -0.085   7.099  -0.021  -0.093   3.751
 -0.032   0.033  -0.021  -0.051  -0.021   7.061  -0.050  -0.018
 -0.012   0.024  -0.029  -0.099  -0.011  -0.037  -0.086  -0.009
  0.014   0.037  -0.036   0.038   0.007  -0.011   0.036   0.009
  0.027   0.000  -0.001   0.013   0.071   0.047   0.009   0.066
  0.004   0.015  -0.024  -0.011  -0.086  -0.023  -0.009  -0.077
  0.010   0.012  -0.009  -0.023  -0.030  -0.068  -0.021  -0.025
  0.039  -0.011  -0.024   0.064   0.007   0.047   0.056   0.007
  0.077  -0.032  -0.190  -0.015   0.012   0.007  -0.010   0.012
 -0.009  -0.004  -0.042  -0.014  -0.032  -0.036  -0.015  -0.025
 -0.006   0.006   0.067   0.007   0.044   0.044   0.007   0.042
  0.030  -0.015  -0.092   0.010   0.029   0.043   0.004   0.024
 -0.072  -0.022   0.035  -0.034  -0.001  -0.066  -0.024  -0.002
 -0.141  -0.048   0.080  -0.012  -0.030  -0.001  -0.017  -0.032
  0.000  -0.005   0.007   0.024  -0.008   0.028   0.023  -0.017
 -0.016  -0.012   0.003  -0.001  -0.004  -0.079  -0.002   0.003
 -0.057  -0.019   0.044   0.005  -0.034  -0.019   0.009  -0.030
 -0.001   0.003   0.000   0.028   0.048  -0.002   0.018   0.037
 -0.003   0.004   0.016   0.036   0.012   0.089   0.033   0.010
  0.004  -0.002  -0.015  -0.004   0.001  -0.002  -0.006  -0.006
  0.005  -0.003  -0.010  -0.039  -0.040  -0.022  -0.026  -0.033
 -0.006   0.001   0.021  -0.002  -0.008   0.070  -0.002   0.001
 -0.001   0.004  -0.002   0.028   0.058  -0.008   0.027   0.042
  0.003  -0.001  -0.006  -0.027  -0.018  -0.030  -0.022  -0.014
  0.010  -0.010   0.021  -0.067  -0.164   0.029  -0.063  -0.147
  0.012  -0.002  -0.012  -0.129  -0.022  -0.247  -0.119  -0.024
 -0.007  -0.000  -0.010   0.027   0.070   0.001   0.025   0.056
 -0.017   0.006  -0.019   0.088   0.150   0.073   0.086   0.134
  0.011   0.008  -0.015   0.001   0.022  -0.237   0.002   0.016
  0.010  -0.014   0.032  -0.155  -0.172   0.030  -0.132  -0.158
 -0.010   0.000  -0.005   0.068   0.065   0.127   0.066   0.058
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.009   0.005  -0.000  -0.000  -0.004   0.000   0.000   0.004  -0.000  -0.001   0.001  -0.000  -0.002  -0.000   0.001
 -0.009   1.158   0.001   0.219   0.184  -0.190  -0.236  -0.199   0.209   0.006   0.006  -0.008  -0.077  -0.206  -0.039  -0.037
  0.005   0.001   0.000  -0.000  -0.001   0.003  -0.000   0.000  -0.003   0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
 -0.000   0.219  -0.000   2.952   0.936  -0.162  -1.013  -1.004   0.179   0.031   0.026  -0.005  -0.172   0.061   0.010  -0.011
 -0.000   0.184  -0.001   0.936   4.036  -0.784  -1.004  -2.180   0.849   0.026   0.062  -0.023  -0.033   0.091   0.176  -0.184
 -0.004  -0.190   0.003  -0.162  -0.784   4.044   0.178   0.849  -2.186  -0.005  -0.023   0.064   0.116   0.001  -0.000   0.175
  0.000  -0.236  -0.000  -1.013  -1.004   0.178   1.079   1.076  -0.197  -0.028  -0.028   0.005   0.189  -0.067  -0.011   0.013
  0.000  -0.199   0.000  -1.004  -2.180   0.849   1.076   2.334  -0.920  -0.028  -0.062   0.025   0.036  -0.099  -0.193   0.202
  0.004   0.209  -0.003   0.179   0.849  -2.186  -0.197  -0.920   2.338   0.005   0.025  -0.064  -0.125  -0.001   0.000  -0.189
 -0.000   0.006   0.000   0.031   0.026  -0.005  -0.028  -0.028   0.005   0.001   0.001  -0.000  -0.005   0.001   0.001  -0.001
 -0.001   0.006  -0.000   0.026   0.062  -0.023  -0.028  -0.062   0.025   0.001   0.002  -0.001  -0.002   0.003   0.006  -0.006
  0.001  -0.008   0.000  -0.005  -0.023   0.064   0.005   0.025  -0.064  -0.000  -0.001   0.002   0.002  -0.000  -0.001   0.003
 -0.000  -0.077  -0.001  -0.172  -0.033   0.116   0.189   0.036  -0.125  -0.005  -0.002   0.002   1.856  -0.012   0.030  -0.224
 -0.002  -0.206   0.001   0.061   0.091   0.001  -0.067  -0.099  -0.001   0.001   0.003  -0.000  -0.012   1.989  -0.007  -0.023
 -0.000  -0.039   0.001   0.010   0.176  -0.000  -0.011  -0.193   0.000   0.001   0.006  -0.001   0.030  -0.007   1.998   0.068
  0.001  -0.037  -0.001  -0.011  -0.184   0.175   0.013   0.202  -0.189  -0.001  -0.006   0.003  -0.224  -0.023   0.068   1.675
 -0.001  -0.073   0.001  -0.083  -0.038  -0.110   0.090   0.041   0.120  -0.002  -0.002  -0.003   0.029  -0.002  -0.007   0.059
 -0.001  -0.016   0.000   0.060   0.035   0.074  -0.065  -0.038  -0.081   0.002   0.001   0.002  -0.024  -0.007  -0.002   0.026
 -0.002   0.082   0.000  -0.011  -0.032   0.029   0.012   0.034  -0.031  -0.000  -0.001   0.001  -0.007  -0.036   0.002  -0.007
 -0.000   0.026   0.000  -0.038  -0.085   0.004   0.041   0.092  -0.004  -0.001  -0.002   0.000  -0.001   0.003  -0.042  -0.015
  0.000  -0.067   0.000   0.036   0.062   0.094  -0.039  -0.067  -0.103   0.001   0.002   0.003   0.025  -0.008  -0.015  -0.002
 -0.001   0.042   0.000   0.034   0.046   0.002  -0.037  -0.051  -0.002   0.001   0.001  -0.000  -0.003   0.007   0.004  -0.012
 -0.000  -0.002   0.000   0.008   0.005   0.008  -0.008  -0.005  -0.010   0.000   0.000   0.000   0.006  -0.001  -0.000   0.003
  0.000   0.010   0.000  -0.002  -0.004   0.005   0.001   0.004  -0.005  -0.000  -0.000   0.000  -0.001   0.004   0.001  -0.001
  0.000   0.003   0.000  -0.004  -0.010   0.000   0.005   0.011  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.004  -0.002
 -0.000  -0.007  -0.000   0.005   0.009   0.010  -0.006  -0.009  -0.011   0.000   0.000   0.000   0.003  -0.001  -0.002   0.009
  0.000   0.005   0.000   0.004   0.005   0.001  -0.004  -0.006  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.002
  0.001  -0.021  -0.000  -0.039  -0.040  -0.001   0.032   0.040  -0.001  -0.001  -0.001   0.000   0.005  -0.004   0.002  -0.000
  0.001  -0.012  -0.000   0.019   0.043  -0.097  -0.018  -0.049   0.089   0.000   0.001  -0.002  -0.010   0.006   0.001  -0.011
 -0.001   0.013   0.000  -0.033  -0.072   0.024   0.032   0.065  -0.026  -0.001  -0.002   0.001   0.000  -0.003  -0.004   0.001
 -0.002   0.026   0.000   0.033   0.012  -0.001  -0.025  -0.013  -0.001   0.001   0.000  -0.000  -0.003   0.006  -0.006  -0.004
  0.001  -0.006  -0.000   0.026   0.073  -0.051  -0.028  -0.072   0.051   0.001   0.002  -0.001   0.001   0.000   0.010  -0.005
  0.001  -0.024  -0.000   0.003  -0.044   0.027   0.006   0.038  -0.024  -0.000  -0.001   0.001  -0.001   0.002  -0.001   0.008
 -0.001   0.009   0.000   0.001  -0.001  -0.011   0.002   0.002   0.006  -0.000  -0.000  -0.000   0.005  -0.002   0.000  -0.001
  0.000  -0.001  -0.000  -0.006  -0.003  -0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.003   0.002  -0.011  -0.001  -0.003   0.006   0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 -0.000   0.001   0.000  -0.003  -0.009   0.002   0.002   0.004  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000
 -0.000   0.001   0.000   0.005   0.001  -0.001  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
  0.000  -0.000  -0.000   0.002   0.006  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.001   0.000   0.004  -0.006   0.004   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000
 -0.000   0.001  -0.000   0.001   0.000  -0.004  -0.000  -0.000   0.001   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  -0.001  -0.002  -0.001   0.002   0.002   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001   0.095  -0.001  -0.058  -0.039  -0.209   0.065   0.045   0.228  -0.002  -0.001  -0.007   0.127   0.032  -0.027   0.186
  0.000  -0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.001  -0.058  -0.000   0.009  -0.004   0.060  -0.005   0.005  -0.068   0.001   0.000   0.002  -0.049  -0.015   0.026  -0.051
 -0.002  -0.039  -0.000  -0.004  -0.001   0.027   0.005   0.009  -0.035   0.000   0.001   0.000  -0.012  -0.008  -0.001  -0.014
 -0.001  -0.209   0.001   0.060   0.027   0.381  -0.068  -0.034  -0.405   0.002  -0.000   0.014  -0.246  -0.048   0.054  -0.362
  0.002   0.065  -0.000  -0.005   0.005  -0.068   0.001  -0.007   0.077  -0.000  -0.000  -0.002   0.053   0.016  -0.028   0.055
  0.002   0.045  -0.000   0.005   0.009  -0.034  -0.007  -0.018   0.044  -0.000  -0.000  -0.001   0.013   0.009   0.002   0.015
  0.001   0.228  -0.001  -0.068  -0.035  -0.405   0.077   0.044   0.431  -0.002  -0.001  -0.014   0.268   0.052  -0.059   0.394
 -0.000  -0.002   0.000   0.001   0.000   0.002  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.007   0.000   0.002   0.000   0.014  -0.002  -0.001  -0.014   0.000   0.000   0.000  -0.009  -0.002   0.002  -0.013
  0.001   0.127  -0.001  -0.049  -0.012  -0.246   0.053   0.013   0.268  -0.002  -0.000  -0.009   0.147   0.031  -0.030   0.220
  0.000   0.032  -0.000  -0.015  -0.008  -0.048   0.016   0.009   0.052  -0.001  -0.000  -0.002   0.031   0.009  -0.007   0.045
 -0.000  -0.027   0.000   0.026  -0.001   0.054  -0.028   0.002  -0.059   0.001  -0.000   0.002  -0.030  -0.007   0.007  -0.047
  0.001   0.186  -0.001  -0.051  -0.014  -0.362   0.055   0.015   0.394  -0.002  -0.000  -0.013   0.220   0.045  -0.047   0.328
 -0.000  -0.026   0.000   0.006  -0.021   0.046  -0.007   0.023  -0.050   0.000  -0.001   0.002  -0.036  -0.005   0.010  -0.054
  0.000  -0.016   0.000   0.006   0.003   0.030  -0.006  -0.003  -0.032   0.000   0.000   0.001  -0.027  -0.004   0.002  -0.036
 -0.001  -0.002  -0.000   0.000  -0.001   0.005   0.000   0.002  -0.005  -0.000  -0.000   0.000  -0.003  -0.006   0.002  -0.004
 -0.000   0.003  -0.000  -0.002  -0.002  -0.005   0.002   0.002   0.005  -0.000  -0.000  -0.000   0.003   0.002  -0.004   0.009
  0.001  -0.025   0.000   0.009   0.006   0.048  -0.010  -0.006  -0.050   0.000   0.000   0.002  -0.035  -0.006   0.008  -0.057
 -0.001   0.007  -0.000  -0.002   0.000  -0.012   0.002   0.000   0.013  -0.000   0.000  -0.000   0.007  -0.001  -0.003   0.013
 -0.000  -0.002   0.000   0.000  -0.000   0.002  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.001  -0.001   0.001  -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  -0.001   0.001  -0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.001   0.000
 -0.001  -0.002   0.000   0.000  -0.000   0.003  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.002  -0.001   0.000  -0.002
  0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.002   0.004   0.000  -0.003   0.000  -0.003  -0.000  -0.002   0.006  -0.000   0.000  -0.000   0.005   0.004  -0.004   0.005
  0.001   0.005  -0.000   0.001  -0.002  -0.010   0.003   0.003   0.007  -0.000  -0.000  -0.000   0.013   0.004  -0.002   0.014
 -0.000  -0.000  -0.000  -0.001  -0.002   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.002   0.002   0.003  -0.000
 -0.002  -0.002  -0.000   0.001  -0.000  -0.001   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.003  -0.003   0.003  -0.004
 -0.000  -0.001   0.000  -0.001   0.002   0.002   0.001   0.004  -0.004  -0.000  -0.000   0.000  -0.003   0.001   0.001   0.007
  0.003   0.002   0.000   0.002  -0.001   0.002  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.002
 -0.001  -0.000  -0.000  -0.002   0.000  -0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.005  -0.001   0.001   0.002
  0.001  -0.000   0.000  -0.003  -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  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001   0.000
 -0.001   0.000  -0.000   0.002   0.002  -0.001   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   0.002  -0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.001  -0.000   0.000  -0.000  -0.003   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   0.001  -0.001   0.000   0.000   0.001   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.001


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


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.2606: real time      0.2617
    STRESS:  cpu time      2.7572: real time      2.7653
    FORCOR:  cpu time      0.4457: real time      0.4474
    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  1007.92427  1007.92427  1007.92427
  Ewald    -754.98656 -1986.44876 -4048.58655 -1945.23147    19.25924 -3348.16787
  Hartree 22278.41203 21342.62458 19285.84079 -1827.78741  -107.10151 -3113.80341
  E(xc)   -4573.63075 -4573.36593 -4573.11673    -0.48537    -0.16064    -0.26723
  Local  -36934.08856-34770.63277-30622.39561  3796.56041   102.39251  6458.62380
  n-local   474.49647   454.94897   453.53426     0.39307     5.24375    -0.64753
  augment  3751.67738  3755.71422  3750.82637    -3.99340    -6.10197     2.86709
  Kinetic 14749.42782 14768.62233 14746.10451   -18.50595   -14.02027     1.93231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.76791    -0.61310     0.13131     0.94988    -0.48889     0.53715
  in kB      -0.54175    -0.43253     0.09264     0.67012    -0.34491     0.37895
  external pressure =       -0.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2271.04
      direct lattice vectors                 reciprocal lattice vectors
    13.810572878  0.071112188  0.133442500     0.072198459  0.041969645 -0.000649212
    -6.841177452 11.767472774 -0.070576701    -0.000437526  0.084726434  0.000130396
     0.137348343 -0.020735414 13.933932907    -0.000693646  0.000027213  0.071774125

  length of vectors
    13.811400619 13.611763496 13.934625247     0.083513412  0.084727665  0.071777481


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.762E+03 -.308E+03 -.146E+03   0.764E+03 0.303E+03 0.142E+03   -.133E+01 0.541E+01 0.444E+01
   0.202E+03 -.615E+02 0.289E+03   -.201E+03 0.657E+02 -.283E+03   -.129E+01 -.424E+01 -.620E+01
   -.317E+02 -.314E+03 -.228E+03   0.337E+02 0.323E+03 0.234E+03   -.228E+01 -.881E+01 -.647E+01
   -.199E+03 0.273E+03 0.634E+03   0.205E+03 -.280E+03 -.656E+03   -.584E+01 0.742E+01 0.229E+02
   0.224E+03 0.224E+03 -.170E+03   -.224E+03 -.223E+03 0.170E+03   0.346E+00 -.582E+00 0.881E-01
   -.184E+02 -.257E+03 -.274E+03   0.160E+02 0.257E+03 0.274E+03   0.243E+01 0.100E+00 -.545E+00
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 -----------------------------------------------------------------------------------------------
   -.206E+02 -.323E+02 -.315E+01   0.284E-13 0.426E-12 0.128E-12   0.206E+02 0.323E+02 0.348E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.88016      7.25326      7.92442        -0.031559      0.017949      0.037977
     -1.20888      2.69366     12.29400         0.076087     -0.036849     -0.203596
     12.20750      2.83668      1.56996        -0.301287      0.102035      0.041523
      2.48678     10.08054      5.36700         0.555961      0.141242      0.249481
      4.00598      3.79628      6.28138         0.051689     -0.045046     -0.017151
     -1.25037     10.52589     10.83017        -0.007765      0.077529      0.060778
      5.11576      9.23528      1.59449         0.023276     -0.014411      0.037603
      8.30633      1.39503      3.06670        -0.071771      0.005251     -0.033617
      8.65721      9.01967     12.70637         0.075375     -0.010635     -0.096071
     -3.70677     11.59225     12.66099         0.086139      0.020342     -0.024751
      5.58151      8.96844     12.47446         0.021553     -0.010159     -0.059000
      8.30388      9.20565      1.72466         0.052656     -0.011250      0.003580
      1.47322      2.75106      1.68876        -0.041493      0.001551      0.025962
     -1.23024      5.22378      7.56085        -0.079120      0.033109      0.031590
      9.74785      4.13468      3.26329        -0.010398      0.016412     -0.014666
      5.36811      1.41160      3.01661        -0.031074      0.056418     -0.057341
      1.75610      5.26262     10.90048         0.011708     -0.036030     -0.099508
      8.57380      1.31699      6.02077        -0.008067      0.011130      0.000388
     -1.46670     10.55676      7.82486        -0.101765     -0.045073      0.024956
      5.21826      6.86455      3.43255         0.034945     -0.080034      0.037772
      1.82681     10.57631     10.88252        -0.089008      0.046272     -0.051788
     -2.70816      7.86903     10.71090        -0.012376     -0.040358      0.028086
      8.49863      6.43194      6.49044        -0.018777     -0.022748      0.034998
     -1.29772      5.19302     10.79500        -0.151179      0.109425      0.002489
      5.61386      1.35047      6.24122        -0.052634     -0.175264      0.047917
      5.42473      6.53772      6.57240        -0.010766     -0.037984      0.137296
     -2.89331      7.76877      7.57649         0.005391     -0.048925      0.079769
      3.73892      4.01354      3.25092         0.129227     -0.043745     -0.045350
      3.22964      7.92476     10.89769         0.120018      0.079433      0.179577
     10.22087      3.95806      6.32999         0.032522      0.111164     -0.092813
      2.96618      0.07256      1.87075         0.044258      0.018108     -0.040123
      1.81358      5.18645      7.64010        -0.013333     -0.234867     -0.181136
      1.69230     10.30739      7.71153        -0.196135     -0.020040      0.034576
      1.85508      2.62670     12.41731        -0.007205     -0.309152     -0.082124
      8.22746      6.65573      3.29672         0.043107     -0.034593     -0.028461
     11.07173      0.06284     12.31623         0.252023     -0.094383      0.096887
     10.72744      0.24323      1.39543        -0.280142      0.183083      0.006278
     11.94567      1.14778      1.53155         0.031986      0.045890      0.010837
     -1.33779      8.91239     10.63085        -0.033168     -0.079096     -0.041057
      0.08838      5.36721     11.40896         0.129972     -0.017988     -0.101395
     -1.83150      6.77443      7.03994        -0.021535      0.039480      0.005355
      2.43960      6.41008      7.00454         0.042632      0.021503      0.017550
      7.03077      1.59775      6.78141         0.033543     -0.023893      0.040017
      5.20131     10.71287     12.09664        -0.054720      0.039744     -0.057749
      6.62419      9.67465      1.83319        -0.068614     -0.023936     -0.003084
     -5.07166     10.57549     12.67175        -0.054961     -0.020592      0.003482
      8.50033      2.93669      3.42132         0.069042     -0.038809      0.012676
      5.12221      4.96173      6.37944         0.047102      0.087694     -0.040168
      4.72678      3.02247      2.64926        -0.090821      0.131626      0.028459
      2.42987      9.08059     11.51716         0.028615     -0.017194     -0.028697
      0.23219     10.08855      7.47744         0.176532     -0.065580      0.014162
      9.17595      4.87811      6.98025         0.026510     -0.075594      0.035492
      0.34656      2.38936     11.97324         0.033571      0.034683     -0.029820
      1.97967      1.19738      2.23944        -0.025597     -0.018967      0.036939
      6.78748      6.44082      2.80389        -0.071289      0.040674     -0.054615
     10.98017      3.50365      2.27253         0.190373     -0.092537     -0.105647
     -2.30725     11.09068     11.86579         0.007158     -0.009906      0.091907
     -1.81668      3.77970     11.25518        -0.008903     -0.015853      0.060963
     11.55374      4.03194      7.07330        -0.034168     -0.014469      0.006824
      6.71211      3.05323      9.88235        -0.011423     -0.038023     -0.067730
     -1.77295     11.77270      6.57893         0.083304      0.122274     -0.006867
      4.69021      8.02164     11.29419        -0.058261      0.060677     -0.086166
      4.52885      8.23829      2.70485        -0.008743      0.054683     -0.041992
      4.18347      0.18615      2.80306        -0.004213      0.004370      0.043663
     -4.19591      7.60796      6.78543        -0.093790     -0.001203     -0.065452
      2.37448      3.80393     11.61086        -0.024592      0.166225     -0.088896
      2.39503      3.95984      2.56710        -0.004010      0.025048     -0.064593
      3.01081     11.79821     11.37881        -0.089925      0.054230     -0.086295
      8.68043      8.07638      3.04774        -0.060407     -0.025795      0.034183
      2.20225     11.42953      6.63937         0.017536     -0.096298     -0.056774
      2.70973      3.94733      7.23608        -0.071535      0.052272      0.039985
     -4.05516      8.37623     11.55801        -0.117548      0.054906      0.078283
      9.48544      0.85547      2.00766         0.202070     -0.049535     -0.083013
     -0.18190      2.98078      2.06453         0.075720      0.016615      0.042431
      0.25136     10.93130     11.29392         0.045963      0.031281     -0.072477
     -2.24712      6.23813     11.28974         0.070099     -0.121849      0.024618
      0.42983      4.94107      7.06207        -0.080341      0.006454      0.044340
      2.45457      9.19515      6.87252        -0.044564      0.145725     -0.128024
      4.69850      2.44961      6.86428        -0.041719     -0.038683      0.016231
      7.19020      8.62279     12.17161         0.019068      0.012493      0.006894
      4.15138     10.65255      1.90219         0.048756     -0.103816      0.079316
      2.61921      1.39448     12.05445        -0.088603      0.182507     -0.008985
      9.14986      5.63785      2.62404        -0.051530      0.057108      0.036985
      6.85465      6.60221      7.12660        -0.061083     -0.023752      0.042910
      6.91786      1.06453      2.37495         0.002400      0.003122     -0.011378
     -2.39757      9.18942      7.33564        -0.014516     -0.052873     -0.009299
      2.67787      6.60573     11.44118        -0.161994     -0.159977     -0.041521
      4.24866      5.42671      3.26714        -0.018114     -0.051263     -0.036041
     11.78476      1.39997     12.06916        -0.030718      0.053295      0.013139
     -4.52698     10.50784      2.04576         0.012532     -0.002484      0.021270
      9.73910      2.49700      6.44295        -0.042019     -0.102630      0.001677
     -1.48161      3.13422     13.78392         0.028051      0.033328      0.100715
     -1.49923     11.21277      9.36698        -0.135728      0.057459     -0.053907
     -1.22407      5.10581      9.28510         0.121114      0.028830      0.033588
      3.07226      8.02037      9.37975         0.042761     -0.033617     -0.042091
      5.61697      1.54573      4.75314         0.023688      0.038099     -0.054872
      4.74369      8.82425      0.10405         0.007880      0.034496      0.103319
      3.45326      0.28761      0.44621        -0.023564      0.011630      0.089350
     10.43556      4.34748      4.87579         0.015446      0.002100      0.097541
      5.31853      7.16798      5.18368        -0.022374      0.010279     -0.040363
     -3.16858      7.47707      9.03467         0.010984     -0.001287     -0.035164
      1.81297      5.18520      9.15325        -0.029182      0.026265      0.124374
      3.49003      3.59741      4.76084         0.012448     -0.075972      0.063601
     10.49073      0.11864     13.80381        -0.008804     -0.009133     -0.017784
      8.75013      8.45264      0.26347        -0.036030     -0.025369      0.082634
      8.56738      0.56786      4.45641         0.040248      0.028173     -0.023549
      2.14517     10.63809      9.08269         0.099137     -0.000296     -0.058484
      1.84871      2.95442     13.89753        -0.007438      0.043530      0.119411
      8.23488      6.36264      4.80168         0.010221     -0.009407     -0.033155
 -----------------------------------------------------------------------------------
    total drift:                               -0.040444     -0.039101      0.329764


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -995.85758711 eV

  energy  without entropy=     -995.85579111  energy(sigma->0) =     -995.85668911
 


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


    POTLOK:  cpu time      2.2793: real time      2.2852


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


 stress matrix after NEB project (eV)
     -0.76791      0.94968      0.53715
      0.94988     -0.61310     -0.49191
      0.53505     -0.48889      0.13131
  FORCES: max atom, RMS     0.625526    0.140980
  FORCE total and by dimension    1.471878    0.555961
  Stress total and by dimension    1.960304    0.949883


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


    WAVPRE:  cpu time     10.9530: real time     11.0509
    FEWALD:  cpu time      0.0021: real time      0.0022
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      44298.70 KBytes
  max/ min on nodes  :       1641.52        995.58

    ORTHCH:  cpu time      0.1717: real time      0.1721
    POTLOK:  cpu time      2.2514: real time      2.2572
    EDDIAG:  cpu time      0.4873: real time      0.4888
     LOOP+:  cpu time    151.2532: real time    151.7430


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




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


    TRIAL :  cpu time      2.6556: real time      2.6629
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6649: real time      2.6722

 eigenvalue-minimisations  :  2890
 total energy-change (2. order) : 0.4282815E+00  (-0.5301100E+01)
 number of electron     771.0000071 magnetization       2.9933189
 augmentation part      163.8099819 magnetization       0.8869290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62915.57503437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.91925326
  PAW double counting   =     84272.56519432   -91708.15053373
  entropy T*S    EENTRO =        -0.00383236
  eigenvalues    EBANDS =    -21642.67330922
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.42930170 eV

  energy without entropy =     -995.42546934  energy(sigma->0) =     -995.42738552


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




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


    TRIAL :  cpu time      3.3815: real time      3.3905
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.3834: real time      3.3924

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) :-0.3659982E+00  (-0.3659974E+00)
 number of electron     771.0000071 magnetization       2.9933189
 augmentation part      163.8099819 magnetization       0.8869290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62915.57503437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.91925326
  PAW double counting   =     84272.56519432   -91708.15053373
  entropy T*S    EENTRO =        -0.00384364
  eigenvalues    EBANDS =    -21643.03929612
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.79529989 eV

  energy without entropy =     -995.79145624  energy(sigma->0) =     -995.79337807


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




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


    TRIAL :  cpu time      3.2488: real time      3.2574
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.2505: real time      3.2591

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.2237463E-01  (-0.2237463E-01)
 number of electron     771.0000071 magnetization       2.9933189
 augmentation part      163.8099819 magnetization       0.8869290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62915.57503437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.91925326
  PAW double counting   =     84272.56519432   -91708.15053373
  entropy T*S    EENTRO =        -0.00384376
  eigenvalues    EBANDS =    -21643.06167064
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.81767452 eV

  energy without entropy =     -995.81383076  energy(sigma->0) =     -995.81575264


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




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


    TRIAL :  cpu time      3.2186: real time      3.2271
    CORREC:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.2204: real time      3.2294

 eigenvalue-minimisations  :  3830
 total energy-change (2. order) :-0.1237263E-02  (-0.1237263E-02)
 number of electron     771.0000071 magnetization       2.9933189
 augmentation part      163.8099819 magnetization       0.8869290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62915.57503437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.91925326
  PAW double counting   =     84272.56519432   -91708.15053373
  entropy T*S    EENTRO =        -0.00384376
  eigenvalues    EBANDS =    -21643.06290791
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.81891179 eV

  energy without entropy =     -995.81506803  energy(sigma->0) =     -995.81698991


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




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


    TRIAL :  cpu time      3.3604: real time      3.3696
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1472: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time      3.5095: real time      3.5191

 eigenvalue-minimisations  :  3730
 total energy-change (2. order) :-0.1299172E-03  (-0.1299181E-03)
 number of electron     771.0000040 magnetization       2.9831252
 augmentation part      163.8259255 magnetization       0.8810037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62915.57503437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.91925326
  PAW double counting   =     84272.56519432   -91708.15053373
  entropy T*S    EENTRO =        -0.00384376
  eigenvalues    EBANDS =    -21643.06303782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.81904170 eV

  energy without entropy =     -995.81519794  energy(sigma->0) =     -995.81711982


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




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


    POTLOK:  cpu time      0.4257: real time      0.4267
    SETDIJ:  cpu time      1.7573: real time      1.7619
    TRIAL :  cpu time      1.7647: real time      1.7698
    CORREC:  cpu time     12.4146: real time     12.4480
    CHARGE:  cpu time      0.1380: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time     16.5011: real time     16.5463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1129126E+00  (-0.9564970E-02)
 number of electron     771.0000040 magnetization       2.9860746
 augmentation part      163.8213876 magnetization       0.8823172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62902.35893381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.88384452
  PAW double counting   =     84347.15230629   -91784.35651321
  entropy T*S    EENTRO =        -0.00328314
  eigenvalues    EBANDS =    -21653.51194948
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.70612906 eV

  energy without entropy =     -995.70284592  energy(sigma->0) =     -995.70448749


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




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


    POTLOK:  cpu time      0.4409: real time      0.4419
    SETDIJ:  cpu time      1.7918: real time      1.7965
    TRIAL :  cpu time      1.8545: real time      1.8597
    CORREC:  cpu time     12.3698: real time     12.4032
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time     16.5977: real time     16.6423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6583841E-02  (-0.5489514E-02)
 number of electron     771.0000040 magnetization       2.9893836
 augmentation part      163.8319485 magnetization       0.8845383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62901.69233463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.89761843
  PAW double counting   =     84343.63365753   -91780.25291884
  entropy T*S    EENTRO =        -0.00262242
  eigenvalues    EBANDS =    -21654.78441264
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.71271290 eV

  energy without entropy =     -995.71009048  energy(sigma->0) =     -995.71140169


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




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


    POTLOK:  cpu time      0.4308: real time      0.4321
    SETDIJ:  cpu time      1.8176: real time      1.8221
    TRIAL :  cpu time      1.8072: real time      1.8123
    CORREC:  cpu time      3.1704: real time      3.1789
    CHARGE:  cpu time      0.1413: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.3682: real time      7.3887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8146737E-02  (-0.4071861E-02)
 number of electron     771.0000040 magnetization       2.9913184
 augmentation part      163.8189873 magnetization       0.8853818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62903.73044914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.02903903
  PAW double counting   =     84341.76746776   -91779.22724904
  entropy T*S    EENTRO =        -0.00221548
  eigenvalues    EBANDS =    -21652.04600623
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.72085964 eV

  energy without entropy =     -995.71864416  energy(sigma->0) =     -995.71975190


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




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


    POTLOK:  cpu time      0.5012: real time      0.5024
    SETDIJ:  cpu time      1.8034: real time      1.8081
    TRIAL :  cpu time      1.7695: real time      1.7745
    CORREC:  cpu time     12.4720: real time     12.5058
    CHARGE:  cpu time      0.1610: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time     16.7081: real time     16.7535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4138050E-02  (-0.1255400E-01)
 number of electron     771.0000040 magnetization       2.9964550
 augmentation part      163.8320010 magnetization       0.8892985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62901.42971223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.96982408
  PAW double counting   =     84337.03747988   -91773.00076350
  entropy T*S    EENTRO =        -0.00103309
  eigenvalues    EBANDS =    -21655.78857085
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.72499769 eV

  energy without entropy =     -995.72396459  energy(sigma->0) =     -995.72448114


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




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


    POTLOK:  cpu time      0.4588: real time      0.4602
    SETDIJ:  cpu time      1.8063: real time      1.8110
    TRIAL :  cpu time      1.8592: real time      1.8642
    CORREC:  cpu time      3.0346: real time      3.0431
    CHARGE:  cpu time      0.1459: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.3060: real time      7.3260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1881959E-01  (-0.1712549E-02)
 number of electron     771.0000040 magnetization       2.9965737
 augmentation part      163.8422533 magnetization       0.8894979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62904.16231974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.20824992
  PAW double counting   =     84328.91989017   -91765.27414352
  entropy T*S    EENTRO =        -0.00100144
  eigenvalues    EBANDS =    -21652.92342142
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.74381728 eV

  energy without entropy =     -995.74281584  energy(sigma->0) =     -995.74331656


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




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


    POTLOK:  cpu time      0.4364: real time      0.4375
    SETDIJ:  cpu time      1.7972: real time      1.8019
    TRIAL :  cpu time      1.8120: real time      1.8171
    CORREC:  cpu time     12.6019: real time     12.6357
    CHARGE:  cpu time      0.1388: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time     16.7871: real time     16.8328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1677948E-02  (-0.3729417E-02)
 number of electron     771.0000040 magnetization       2.9980414
 augmentation part      163.8437229 magnetization       0.8899117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62906.01737905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.28785193
  PAW double counting   =     84330.19937939   -91767.52173545
  entropy T*S    EENTRO =        -0.00060532
  eigenvalues    EBANDS =    -21650.18157101
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.74549523 eV

  energy without entropy =     -995.74488991  energy(sigma->0) =     -995.74519257


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




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


    POTLOK:  cpu time      0.4929: real time      0.4941
    SETDIJ:  cpu time      1.8123: real time      1.8170
    TRIAL :  cpu time      1.7683: real time      1.7733
    CORREC:  cpu time      3.1241: real time      3.1324
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.3412: real time      7.3611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1219173E-01  (-0.1711564E-02)
 number of electron     771.0000040 magnetization       2.9982610
 augmentation part      163.8342428 magnetization       0.8903184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62906.81505061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.38587779
  PAW double counting   =     84325.16514113   -91762.12656706
  entropy T*S    EENTRO =        -0.00054299
  eigenvalues    EBANDS =    -21649.85544328
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.75768696 eV

  energy without entropy =     -995.75714397  energy(sigma->0) =     -995.75741546


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




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


    POTLOK:  cpu time      0.5004: real time      0.5016
    SETDIJ:  cpu time      1.8046: real time      1.8093
    TRIAL :  cpu time      1.8167: real time      1.8219
    CORREC:  cpu time      3.0852: real time      3.0935
    CHARGE:  cpu time      0.1439: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.3516: real time      7.3717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1706488E-02  (-0.1768309E-02)
 number of electron     771.0000040 magnetization       2.9984663
 augmentation part      163.8332443 magnetization       0.8917938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62905.61594440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.35034046
  PAW double counting   =     84322.95085738   -91759.02651382
  entropy T*S    EENTRO =        -0.00048077
  eigenvalues    EBANDS =    -21651.90655048
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.75939344 eV

  energy without entropy =     -995.75891267  energy(sigma->0) =     -995.75915306


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




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


    POTLOK:  cpu time      0.4640: real time      0.4653
    SETDIJ:  cpu time      1.7975: real time      1.8022
    TRIAL :  cpu time      1.8331: real time      1.8380
    CORREC:  cpu time      3.1983: real time      3.2070
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.4332: real time      7.4533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1726794E-02  (-0.1532672E-02)
 number of electron     771.0000040 magnetization       2.9986796
 augmentation part      163.8261037 magnetization       0.8919604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62907.06034829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.42265733
  PAW double counting   =     84323.00392228   -91759.42124896
  entropy T*S    EENTRO =        -0.00041556
  eigenvalues    EBANDS =    -21650.19458222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.76112024 eV

  energy without entropy =     -995.76070467  energy(sigma->0) =     -995.76091245


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




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


    POTLOK:  cpu time      0.4469: real time      0.4480
    SETDIJ:  cpu time      1.7847: real time      1.7894
    TRIAL :  cpu time      1.8258: real time      1.8310
    CORREC:  cpu time      3.1716: real time      3.1801
    CHARGE:  cpu time      0.1414: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time      7.3712: real time      7.3914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1526590E-02  (-0.7120324E-03)
 number of electron     771.0000040 magnetization       2.9987677
 augmentation part      163.8228870 magnetization       0.8912792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62907.27152965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.44495630
  PAW double counting   =     84321.89890155   -91758.01528418
  entropy T*S    EENTRO =        -0.00038746
  eigenvalues    EBANDS =    -21650.30823568
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.76264683 eV

  energy without entropy =     -995.76225937  energy(sigma->0) =     -995.76245310


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




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


    POTLOK:  cpu time      0.4329: real time      0.4343
    SETDIJ:  cpu time      1.8072: real time      1.8117
    TRIAL :  cpu time      1.7784: real time      1.7835
    CORREC:  cpu time      3.0961: real time      3.1045
    CHARGE:  cpu time      0.1417: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.2571: real time      7.2772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7099757E-03  (-0.4773135E-03)
 number of electron     771.0000040 magnetization       2.9987801
 augmentation part      163.8253680 magnetization       0.8906128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62907.08159436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.44305380
  PAW double counting   =     84321.07723192   -91756.97991066
  entropy T*S    EENTRO =        -0.00038011
  eigenvalues    EBANDS =    -21650.71071044
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.76335680 eV

  energy without entropy =     -995.76297669  energy(sigma->0) =     -995.76316675


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




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


    POTLOK:  cpu time      0.5197: real time      0.5211
    SETDIJ:  cpu time      1.7943: real time      1.7990
    TRIAL :  cpu time      1.7811: real time      1.7859
    CORREC:  cpu time      3.0741: real time      3.0826
    CHARGE:  cpu time      0.1721: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time      7.3421: real time      7.3623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4487883E-03  (-0.4872524E-03)
 number of electron     771.0000040 magnetization       2.9987767
 augmentation part      163.8249772 magnetization       0.8902422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62907.44995457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.45825031
  PAW double counting   =     84321.08811953   -91757.22670371
  entropy T*S    EENTRO =        -0.00037469
  eigenvalues    EBANDS =    -21650.12209744
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.76380559 eV

  energy without entropy =     -995.76343091  energy(sigma->0) =     -995.76361825


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




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


    POTLOK:  cpu time      0.4811: real time      0.4823
    SETDIJ:  cpu time      1.7907: real time      1.7953
    TRIAL :  cpu time      1.8176: real time      1.8228
    CORREC:  cpu time      3.1906: real time      3.1992
    CHARGE:  cpu time      0.1674: real time      0.1678
    --------------------------------------------
      LOOP:  cpu time      7.4484: real time      7.4687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4446898E-03  (-0.2668958E-03)
 number of electron     771.0000040 magnetization       2.9987547
 augmentation part      163.8236103 magnetization       0.8904562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62907.21318069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.44638221
  PAW double counting   =     84320.48460354   -91756.55684930
  entropy T*S    EENTRO =        -0.00037629
  eigenvalues    EBANDS =    -21650.41379176
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.76425028 eV

  energy without entropy =     -995.76387399  energy(sigma->0) =     -995.76406214


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




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


    POTLOK:  cpu time      0.4481: real time      0.4494
    SETDIJ:  cpu time      1.7946: real time      1.7991
    TRIAL :  cpu time      1.8449: real time      1.8501
    CORREC:  cpu time      3.2356: real time      3.2445
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.4740: real time      7.4948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2669006E-03  (-0.1709328E-03)
 number of electron     771.0000040 magnetization       2.9986986
 augmentation part      163.8224562 magnetization       0.8910092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62907.06428603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.43837467
  PAW double counting   =     84320.15552925   -91756.13737132
  entropy T*S    EENTRO =        -0.00038735
  eigenvalues    EBANDS =    -21650.64534787
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.76451718 eV

  energy without entropy =     -995.76412983  energy(sigma->0) =     -995.76432351


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




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


    POTLOK:  cpu time      0.4776: real time      0.4788
    SETDIJ:  cpu time      1.8276: real time      1.8323
    TRIAL :  cpu time      1.7882: real time      1.7933
    CORREC:  cpu time      3.1183: real time      3.1268
    CHARGE:  cpu time      0.1474: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.3598: real time      7.3801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1763512E-03  (-0.1086957E-03)
 number of electron     771.0000040 magnetization       2.9986553
 augmentation part      163.8196933 magnetization       0.8912181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62907.30318799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.44672374
  PAW double counting   =     84320.32272520   -91756.33797746
  entropy T*S    EENTRO =        -0.00039538
  eigenvalues    EBANDS =    -21650.38155007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.76469353 eV

  energy without entropy =     -995.76429815  energy(sigma->0) =     -995.76449584


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




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


    POTLOK:  cpu time      0.5108: real time      0.5123
    SETDIJ:  cpu time      1.8035: real time      1.8081
    TRIAL :  cpu time      1.8135: real time      1.8186
    CORREC:  cpu time      3.1391: real time      3.1474
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.4117: real time      7.4318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1153491E-03  (-0.8883324E-04)
 number of electron     771.0000040 magnetization       2.9986083
 augmentation part      163.8171378 magnetization       0.8911693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62907.27930652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.44629805
  PAW double counting   =     84320.25423542   -91756.14454509
  entropy T*S    EENTRO =        -0.00040407
  eigenvalues    EBANDS =    -21650.53005576
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.76480888 eV

  energy without entropy =     -995.76440481  energy(sigma->0) =     -995.76460685


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




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


    POTLOK:  cpu time      0.4675: real time      0.4689
    SETDIJ:  cpu time      1.8177: real time      1.8224
    TRIAL :  cpu time      1.8335: real time      1.8387
    CORREC:  cpu time      3.1876: real time      3.1961
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.4467: real time      7.4670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9721637E-04  (-0.5294805E-04)
 number of electron     771.0000040 magnetization       2.9985552
 augmentation part      163.8168249 magnetization       0.8910352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62907.25442645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.44646522
  PAW double counting   =     84320.19872406   -91755.97042180
  entropy T*S    EENTRO =        -0.00041457
  eigenvalues    EBANDS =    -21650.67380346
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.76490610 eV

  energy without entropy =     -995.76449152  energy(sigma->0) =     -995.76469881


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




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


    POTLOK:  cpu time      0.4395: real time      0.4406
    SETDIJ:  cpu time      1.7986: real time      1.8033
    TRIAL :  cpu time      1.8097: real time      1.8148
    CORREC:  cpu time      3.3617: real time      3.3706
    CHARGE:  cpu time      0.1659: real time      0.1667
    --------------------------------------------
      LOOP:  cpu time      7.5763: real time      7.5972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6026601E-04  (-0.6807724E-04)
 number of electron     771.0000040 magnetization       2.9984784
 augmentation part      163.8158891 magnetization       0.8908931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62907.42571853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.45394083
  PAW double counting   =     84320.35950352   -91756.16967112
  entropy T*S    EENTRO =        -0.00042839
  eigenvalues    EBANDS =    -21650.47156689
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.76496636 eV

  energy without entropy =     -995.76453797  energy(sigma->0) =     -995.76475217


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




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


    POTLOK:  cpu time      0.4922: real time      0.4933
    SETDIJ:  cpu time      1.8313: real time      1.8361
    TRIAL :  cpu time      1.7742: real time      1.7792
    CORREC:  cpu time      3.1495: real time      3.1582
    CHARGE:  cpu time      0.1570: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.4049: real time      7.4254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7756002E-04  (-0.5746570E-04)
 number of electron     771.0000040 magnetization       2.9984095
 augmentation part      163.8149672 magnetization       0.8909588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62907.47495848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.45700002
  PAW double counting   =     84320.36838082   -91756.14980104
  entropy T*S    EENTRO =        -0.00043934
  eigenvalues    EBANDS =    -21650.45419725
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.76504392 eV

  energy without entropy =     -995.76460458  energy(sigma->0) =     -995.76482425


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




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


    POTLOK:  cpu time      0.5102: real time      0.5114
    SETDIJ:  cpu time      1.8030: real time      1.8078
    TRIAL :  cpu time      1.7784: real time      1.7835
    CORREC:  cpu time      3.1407: real time      3.1492
    CHARGE:  cpu time      0.1681: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      7.4015: real time      7.4217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6264710E-04  (-0.4659748E-04)
 number of electron     771.0000040 magnetization       2.9983258
 augmentation part      163.8159907 magnetization       0.8911608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62907.40083766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.45499124
  PAW double counting   =     84320.23784681   -91755.95192584
  entropy T*S    EENTRO =        -0.00045310
  eigenvalues    EBANDS =    -21650.59370219
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.76510657 eV

  energy without entropy =     -995.76465347  energy(sigma->0) =     -995.76488002


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




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


    POTLOK:  cpu time      0.4710: real time      0.4724
    SETDIJ:  cpu time      1.8079: real time      1.8126
    TRIAL :  cpu time      1.8817: real time      1.8869
    CORREC:  cpu time      3.1935: real time      3.2020
    CHARGE:  cpu time      0.1408: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      7.4959: real time      7.5165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3931702E-04  (-0.1891904E-04)
 number of electron     771.0000040 magnetization       2.9982828
 augmentation part      163.8156809 magnetization       0.8912398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62907.60186650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.46311030
  PAW double counting   =     84320.40487807   -91756.21880945
  entropy T*S    EENTRO =        -0.00045735
  eigenvalues    EBANDS =    -21650.30096561
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.76514589 eV

  energy without entropy =     -995.76468854  energy(sigma->0) =     -995.76491721


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




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


    POTLOK:  cpu time      0.4474: real time      0.4484
    SETDIJ:  cpu time      1.8097: real time      1.8144
    TRIAL :  cpu time      1.8077: real time      1.8128
    CORREC:  cpu time      3.2165: real time      3.2252
    CHARGE:  cpu time      0.1573: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.4400: real time      7.4606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1793345E-04  (-0.1114327E-04)
 number of electron     771.0000040 magnetization       2.9982759
 augmentation part      163.8150521 magnetization       0.8911654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62907.56761515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.46213840
  PAW double counting   =     84320.34004568   -91756.12345654
  entropy T*S    EENTRO =        -0.00045594
  eigenvalues    EBANDS =    -21650.36477925
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.76516382 eV

  energy without entropy =     -995.76470788  energy(sigma->0) =     -995.76493585


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




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


    POTLOK:  cpu time      0.5022: real time      0.5037
    SETDIJ:  cpu time      1.8441: real time      1.8489
    TRIAL :  cpu time      1.7804: real time      1.7856
    CORREC:  cpu time      3.0940: real time      3.1023
    CHARGE:  cpu time      0.1451: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.3667: real time      7.3872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1123207E-04  (-0.8760417E-05)
 number of electron     771.0000040 magnetization       2.9982737
 augmentation part      163.8146793 magnetization       0.8910530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62907.51374812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.46020623
  PAW double counting   =     84320.28986859   -91756.02570267
  entropy T*S    EENTRO =        -0.00045433
  eigenvalues    EBANDS =    -21650.46430356
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.76517505 eV

  energy without entropy =     -995.76472073  energy(sigma->0) =     -995.76494789


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




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


    POTLOK:  cpu time      0.4981: real time      0.4993
    SETDIJ:  cpu time      1.8028: real time      1.8075
    TRIAL :  cpu time      1.7724: real time      1.7775
    CORREC:  cpu time      3.0949: real time      3.1032
    EDDIAG:  cpu time      0.5069: real time      0.5081
    CHARGE:  cpu time      0.1416: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.8178: real time      7.8390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9163457E-05  (-0.5590690E-05)
 number of electron     771.0000040 magnetization       2.9982779
 augmentation part      163.8143146 magnetization       0.8909881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.48229148
  Ewald energy   TEWEN  =     -6791.27017268
  -Hartree energ DENC   =    -62907.54737726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.46145439
  PAW double counting   =     84320.35608913   -91756.08267068
  entropy T*S    EENTRO =        -0.00045202
  eigenvalues    EBANDS =    -21650.44118587
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.76518422 eV

  energy without entropy =     -995.76473220  energy(sigma->0) =     -995.76495821


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


  average scaling for gradient   0.2760


 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 -90.2948       2 -53.9961       3 -52.6260       4 -54.6049       5 -54.4249
       6 -50.8121       7 -51.7754       8 -52.8116       9 -50.1145      10-103.9004
      11-104.3829      12-103.9298      13-105.1258      14-105.9109      15-105.0544
      16-105.4509      17-105.5895      18-106.4990      19-105.4085      20-105.2625
      21-105.4161      22-104.1595      23-105.7051      24 -85.0711      25 -85.5424
      26 -84.8077      27 -84.5549      28 -85.2608      29 -84.3318      30 -84.9542
      31 -83.9750      32 -85.3209      33 -86.3826      34 -84.9595      35 -84.1922
      36 -85.9548      37 -86.2617      38-126.3243      39-122.8903      40-125.2049
      41-124.9852      42-125.1582      43-125.8321      44-125.5792      45-123.2369
      46-122.3807      47-124.2325      48-126.4966      49-125.4083      50-124.8276
      51-126.2666      52-125.1522      53-126.1619      54-124.4152      55-124.5450
      56-124.2158      57-122.7117      58-126.1358      59-125.1777      60-125.6891
      61-125.6064      62-124.5439      63-123.6655      64-124.4730      65-124.8487
      66-124.9961      67-125.1172      68-125.5681      69-124.1706      70-127.5155
      71-126.4877      72-122.4815      73-126.6979      74-123.9327      75-123.1851
      76-124.9150      77-125.6041      78-126.8432      79-126.5239      80-122.4262
      81-125.9949      82-124.8113      83-124.5478      84-125.4603      85-124.1561
      86-124.9655      87-124.7869      88-125.3640      89-126.7459      90-124.1408
      91-125.5240      92-125.3834      93-123.1252      94-125.3974      95-124.6691
      96-125.5510      97-123.4128      98-124.1808      99-125.0479     100-125.3384
     101-124.5282     102-125.5123     103-126.4131     104-127.3120     105-122.1445
     106-124.9490     107-126.4021     108-125.0904     109-124.7651
 
 
 
 E-fermi :  -0.8600     XC(G=0):  -6.7847     alpha+bet : -6.1957

 Fermi energy:        -0.8600040957

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5483      1.00000
      2    -140.3729      1.00000
      3    -139.9431      1.00000
      4    -138.7464      1.00000
      5    -138.5566      1.00000
      6    -137.7054      1.00000
      7    -136.7492      1.00000
      8    -136.0450      1.00000
      9    -118.2319      1.00000
     10    -107.3197      1.00000
     11    -106.7347      1.00000
     12    -106.5277      1.00000
     13    -106.4139      1.00000
     14    -106.2730      1.00000
     15    -106.2391      1.00000
     16    -106.2317      1.00000
     17    -106.0860      1.00000
     18    -105.9516      1.00000
     19    -105.8759      1.00000
     20    -105.2062      1.00000
     21    -104.9829      1.00000
     22    -104.7520      1.00000
     23    -104.7233      1.00000
     24     -94.8395      1.00000
     25     -94.7709      1.00000
     26     -94.6700      1.00000
     27     -94.5972      1.00000
     28     -94.5922      1.00000
     29     -94.5875      1.00000
     30     -94.1859      1.00000
     31     -94.1592      1.00000
     32     -94.1370      1.00000
     33     -93.0278      1.00000
     34     -92.9468      1.00000
     35     -92.9111      1.00000
     36     -92.8307      1.00000
     37     -92.7670      1.00000
     38     -92.7093      1.00000
     39     -92.0007      1.00000
     40     -91.8850      1.00000
     41     -91.8771      1.00000
     42     -90.9751      1.00000
     43     -90.9643      1.00000
     44     -90.9512      1.00000
     45     -90.2661      1.00000
     46     -90.2583      1.00000
     47     -90.2517      1.00000
     48     -74.5075      1.00000
     49     -74.3165      1.00000
     50     -73.3627      1.00000
     51     -67.1134      1.00000
     52     -67.0271      1.00000
     53     -67.0021      1.00000
     54     -66.4862      1.00000
     55     -66.4568      1.00000
     56     -66.4482      1.00000
     57     -66.2765      1.00000
     58     -66.2619      1.00000
     59     -66.2326      1.00000
     60     -66.1647      1.00000
     61     -66.1451      1.00000
     62     -66.1174      1.00000
     63     -66.0491      1.00000
     64     -66.0185      1.00000
     65     -66.0096      1.00000
     66     -65.9985      1.00000
     67     -65.9769      1.00000
     68     -65.9674      1.00000
     69     -65.9551      1.00000
     70     -65.9037      1.00000
     71     -65.9000      1.00000
     72     -65.8481      1.00000
     73     -65.8235      1.00000
     74     -65.7729      1.00000
     75     -65.6950      1.00000
     76     -65.6885      1.00000
     77     -65.6545      1.00000
     78     -65.6252      1.00000
     79     -65.6008      1.00000
     80     -65.5890      1.00000
     81     -64.9891      1.00000
     82     -64.9359      1.00000
     83     -64.8762      1.00000
     84     -64.7566      1.00000
     85     -64.7140      1.00000
     86     -64.6619      1.00000
     87     -64.5140      1.00000
     88     -64.4954      1.00000
     89     -64.4876      1.00000
     90     -64.4553      1.00000
     91     -64.4411      1.00000
     92     -64.4027      1.00000
     93     -26.1104      1.00000
     94     -25.9863      1.00000
     95     -25.1539      1.00000
     96     -24.9709      1.00000
     97     -24.8271      1.00000
     98     -24.6304      1.00000
     99     -24.6100      1.00000
    100     -24.3057      1.00000
    101     -24.2125      1.00000
    102     -24.1042      1.00000
    103     -23.8245      1.00000
    104     -23.7803      1.00000
    105     -23.6945      1.00000
    106     -23.6902      1.00000
    107     -23.5823      1.00000
    108     -23.4094      1.00000
    109     -23.3704      1.00000
    110     -23.2523      1.00000
    111     -23.2137      1.00000
    112     -23.0343      1.00000
    113     -22.9815      1.00000
    114     -22.9544      1.00000
    115     -22.7789      1.00000
    116     -22.6450      1.00000
    117     -22.6096      1.00000
    118     -22.4529      1.00000
    119     -22.3931      1.00000
    120     -22.3404      1.00000
    121     -22.3175      1.00000
    122     -22.2888      1.00000
    123     -22.1729      1.00000
    124     -22.0791      1.00000
    125     -22.0720      1.00000
    126     -21.9419      1.00000
    127     -21.9243      1.00000
    128     -21.8805      1.00000
    129     -21.8678      1.00000
    130     -21.8376      1.00000
    131     -21.7705      1.00000
    132     -21.7564      1.00000
    133     -21.7274      1.00000
    134     -21.6311      1.00000
    135     -21.6123      1.00000
    136     -21.5528      1.00000
    137     -21.5009      1.00000
    138     -21.4037      1.00000
    139     -21.3952      1.00000
    140     -21.3914      1.00000
    141     -21.2828      1.00000
    142     -21.2335      1.00000
    143     -21.2093      1.00000
    144     -21.1613      1.00000
    145     -21.1000      1.00000
    146     -21.0143      1.00000
    147     -20.9868      1.00000
    148     -20.8720      1.00000
    149     -20.8382      1.00000
    150     -20.8038      1.00000
    151     -20.6841      1.00000
    152     -20.5319      1.00000
    153     -20.3954      1.00000
    154     -20.3449      1.00000
    155     -20.2512      1.00000
    156     -19.7920      1.00000
    157     -19.6960      1.00000
    158     -19.4347      1.00000
    159     -19.2949      1.00000
    160     -19.0759      1.00000
    161     -18.9494      1.00000
    162     -18.6085      1.00000
    163     -18.5219      1.00000
    164     -18.3154      1.00000
    165     -14.4819      1.00000
    166     -13.5675      1.00000
    167     -13.2317      1.00000
    168     -12.7396      1.00000
    169     -12.3863      1.00000
    170     -12.2388      1.00000
    171     -12.1466      1.00000
    172     -12.0014      1.00000
    173     -11.8255      1.00000
    174     -11.6142      1.00000
    175     -11.4258      1.00000
    176     -11.3140      1.00000
    177     -11.1977      1.00000
    178     -10.9573      1.00000
    179     -10.8939      1.00000
    180     -10.7993      1.00000
    181     -10.6400      1.00000
    182     -10.5337      1.00000
    183     -10.4495      1.00000
    184     -10.3244      1.00000
    185     -10.1426      1.00000
    186     -10.0219      1.00000
    187      -9.9561      1.00000
    188      -9.8870      1.00000
    189      -9.7813      1.00000
    190      -9.7321      1.00000
    191      -9.6702      1.00000
    192      -9.5890      1.00000
    193      -9.5459      1.00000
    194      -9.4700      1.00000
    195      -9.4087      1.00000
    196      -9.2890      1.00000
    197      -9.1779      1.00000
    198      -9.1450      1.00000
    199      -9.0826      1.00000
    200      -9.0460      1.00000
    201      -9.0264      1.00000
    202      -8.9241      1.00000
    203      -8.7063      1.00000
    204      -8.6866      1.00000
    205      -8.5925      1.00000
    206      -8.4902      1.00000
    207      -8.4672      1.00000
    208      -8.4215      1.00000
    209      -8.3901      1.00000
    210      -8.3483      1.00000
    211      -8.3122      1.00000
    212      -8.2796      1.00000
    213      -8.2300      1.00000
    214      -8.2193      1.00000
    215      -8.1665      1.00000
    216      -8.0293      1.00000
    217      -8.0022      1.00000
    218      -7.9407      1.00000
    219      -7.9333      1.00000
    220      -7.8676      1.00000
    221      -7.8358      1.00000
    222      -7.8081      1.00000
    223      -7.6688      1.00000
    224      -7.6055      1.00000
    225      -7.5587      1.00000
    226      -7.5194      1.00000
    227      -7.3128      1.00000
    228      -7.2822      1.00000
    229      -7.2642      1.00000
    230      -7.2150      1.00000
    231      -7.1454      1.00000
    232      -7.1376      1.00000
    233      -7.0991      1.00000
    234      -7.0213      1.00000
    235      -6.8887      1.00000
    236      -6.8801      1.00000
    237      -6.7774      1.00000
    238      -6.6826      1.00000
    239      -6.6577      1.00000
    240      -6.5714      1.00000
    241      -6.5353      1.00000
    242      -6.5094      1.00000
    243      -6.4967      1.00000
    244      -6.4898      1.00000
    245      -6.4225      1.00000
    246      -6.4039      1.00000
    247      -6.3779      1.00000
    248      -6.3211      1.00000
    249      -6.3005      1.00000
    250      -6.2258      1.00000
    251      -6.2130      1.00000
    252      -6.1708      1.00000
    253      -6.1300      1.00000
    254      -6.0992      1.00000
    255      -6.0934      1.00000
    256      -6.0683      1.00000
    257      -6.0350      1.00000
    258      -6.0284      1.00000
    259      -5.9691      1.00000
    260      -5.9587      1.00000
    261      -5.9244      1.00000
    262      -5.8483      1.00000
    263      -5.8416      1.00000
    264      -5.8098      1.00000
    265      -5.7591      1.00000
    266      -5.7525      1.00000
    267      -5.7050      1.00000
    268      -5.6447      1.00000
    269      -5.6050      1.00000
    270      -5.5585      1.00000
    271      -5.5064      1.00000
    272      -5.4704      1.00000
    273      -5.4479      1.00000
    274      -5.4001      1.00000
    275      -5.3925      1.00000
    276      -5.3660      1.00000
    277      -5.3444      1.00000
    278      -5.3259      1.00000
    279      -5.3151      1.00000
    280      -5.2800      1.00000
    281      -5.2790      1.00000
    282      -5.2218      1.00000
    283      -5.2030      1.00000
    284      -5.1842      1.00000
    285      -5.1380      1.00000
    286      -5.1303      1.00000
    287      -5.1047      1.00000
    288      -5.0938      1.00000
    289      -5.0809      1.00000
    290      -5.0386      1.00000
    291      -4.9932      1.00000
    292      -4.9554      1.00000
    293      -4.9515      1.00000
    294      -4.9321      1.00000
    295      -4.9072      1.00000
    296      -4.8616      1.00000
    297      -4.8436      1.00000
    298      -4.8353      1.00000
    299      -4.8256      1.00000
    300      -4.7959      1.00000
    301      -4.7710      1.00000
    302      -4.7663      1.00000
    303      -4.7434      1.00000
    304      -4.7217      1.00000
    305      -4.7058      1.00000
    306      -4.6740      1.00000
    307      -4.6021      1.00000
    308      -4.5883      1.00000
    309      -4.5798      1.00000
    310      -4.5366      1.00000
    311      -4.5120      1.00000
    312      -4.4495      1.00000
    313      -4.4313      1.00000
    314      -4.4042      1.00000
    315      -4.3749      1.00000
    316      -4.3399      1.00000
    317      -4.3128      1.00000
    318      -4.2875      1.00000
    319      -4.2633      1.00000
    320      -4.2314      1.00000
    321      -4.2214      1.00000
    322      -4.1786      1.00000
    323      -4.1628      1.00000
    324      -4.1318      1.00000
    325      -4.1143      1.00000
    326      -4.1107      1.00000
    327      -4.0714      1.00000
    328      -4.0659      1.00000
    329      -4.0253      1.00000
    330      -4.0098      1.00000
    331      -3.9460      1.00000
    332      -3.9240      1.00000
    333      -3.9013      1.00000
    334      -3.8559      1.00000
    335      -3.8487      1.00000
    336      -3.8148      1.00000
    337      -3.8042      1.00000
    338      -3.7967      1.00000
    339      -3.7647      1.00000
    340      -3.7262      1.00000
    341      -3.7195      1.00000
    342      -3.6905      1.00000
    343      -3.6281      1.00000
    344      -3.6194      1.00000
    345      -3.5679      1.00000
    346      -3.5169      1.00000
    347      -3.4823      1.00000
    348      -3.4631      1.00000
    349      -3.4296      1.00000
    350      -3.3897      1.00000
    351      -3.3622      1.00000
    352      -3.3419      1.00000
    353      -3.3343      1.00000
    354      -3.2926      1.00000
    355      -3.2718      1.00000
    356      -3.2043      1.00000
    357      -3.1756      1.00000
    358      -3.1648      1.00000
    359      -3.0980      1.00000
    360      -3.0608      1.00000
    361      -3.0066      1.00000
    362      -2.9842      1.00000
    363      -2.9507      1.00000
    364      -2.9135      1.00000
    365      -2.8793      1.00000
    366      -2.8503      1.00000
    367      -2.8452      1.00000
    368      -2.7752      1.00000
    369      -2.7594      1.00000
    370      -2.7348      1.00000
    371      -2.6665      1.00000
    372      -2.6425      1.00000
    373      -2.5811      1.00000
    374      -2.5694      1.00000
    375      -2.4947      1.00000
    376      -2.4199      1.00000
    377      -2.3829      1.00000
    378      -2.1942      1.00000
    379      -2.1274      1.00000
    380      -2.0978      1.00000
    381      -2.0255      1.00000
    382      -1.8389      1.00000
    383      -1.7380      1.00000
    384      -1.7014      1.00000
    385      -1.3372      1.00000
    386      -1.1469      1.00000
    387      -0.9721      0.99914
    388       0.6271      0.00000
    389       2.8825      0.00000
    390       3.4889      0.00000
    391       3.5682      0.00000
    392       3.9880      0.00000
    393       4.2436      0.00000
    394       4.5807      0.00000
    395       4.7062      0.00000
    396       4.8732      0.00000
    397       5.0321      0.00000
    398       5.1155      0.00000
    399       5.1559      0.00000
    400       5.2668      0.00000
    401       5.3666      0.00000
    402       5.4171      0.00000
    403       5.5598      0.00000
    404       5.6518      0.00000
    405       5.7030      0.00000
    406       5.7536      0.00000
    407       5.7966      0.00000
    408       5.8611      0.00000
    409       5.8784      0.00000
    410       5.9393      0.00000
    411       5.9889      0.00000
    412       6.0520      0.00000
    413       6.1419      0.00000
    414       6.1637      0.00000
    415       6.1963      0.00000
    416       6.2252      0.00000
    417       6.2778      0.00000
    418       6.3930      0.00000
    419       6.4440      0.00000
    420       6.4683      0.00000
    421       6.4785      0.00000
    422       6.5773      0.00000
    423       6.5864      0.00000
    424       6.6408      0.00000
    425       6.6671      0.00000
    426       6.7020      0.00000
    427       6.8117      0.00000
    428       6.8606      0.00000
    429       6.8967      0.00000
    430       6.9428      0.00000
    431       6.9866      0.00000
    432       7.0074      0.00000
    433       7.0741      0.00000
    434       7.0948      0.00000
    435       7.1236      0.00000
    436       7.1525      0.00000
    437       7.1798      0.00000
    438       7.2169      0.00000
    439       7.2484      0.00000
    440       7.2976      0.00000
    441       7.3541      0.00000
    442       7.3693      0.00000
    443       7.4208      0.00000
    444       7.4348      0.00000
    445       7.4903      0.00000
    446       7.5354      0.00000
    447       7.5557      0.00000
    448       7.6128      0.00000
    449       7.6543      0.00000
    450       7.6623      0.00000
    451       7.7189      0.00000
    452       7.7285      0.00000
    453       7.7584      0.00000
    454       7.7835      0.00000
    455       7.7944      0.00000
    456       7.7950      0.00000
    457       7.8126      0.00000
    458       7.8357      0.00000
    459       7.8388      0.00000
    460       7.8815      0.00000
    461       7.9297      0.00000
    462       7.9680      0.00000
    463       7.9913      0.00000
    464       8.0217      0.00000
    465       8.0379      0.00000
    466       8.0568      0.00000
    467       8.1166      0.00000
    468       8.1283      0.00000
    469       8.1378      0.00000
    470       8.1952      0.00000
    471       8.2713      0.00000
    472       8.2734      0.00000
    473       8.2938      0.00000
    474       8.3155      0.00000
    475       8.3396      0.00000
    476       8.3771      0.00000
    477       8.3851      0.00000
    478       8.4105      0.00000
    479       8.4488      0.00000
    480       8.5218      0.00000
    481       8.5269      0.00000
    482       8.5737      0.00000
    483       8.5820      0.00000
    484       8.6038      0.00000
    485       8.6274      0.00000
    486       8.6672      0.00000
    487       8.7241      0.00000
    488       8.7575      0.00000
    489       8.7981      0.00000
    490       8.8075      0.00000
    491       8.8147      0.00000
    492       8.8807      0.00000
    493       8.9028      0.00000
    494       8.9194      0.00000
    495       8.9364      0.00000
    496       8.9585      0.00000
    497       9.0114      0.00000
    498       9.0306      0.00000
    499       9.0719      0.00000
    500       9.0991      0.00000
    501       9.1052      0.00000
    502       9.1654      0.00000
    503       9.1698      0.00000
    504       9.1891      0.00000
    505       9.2211      0.00000
    506       9.2311      0.00000
    507       9.2552      0.00000
    508       9.3253      0.00000
    509       9.3729      0.00000
    510       9.3870      0.00000
    511       9.4528      0.00000
    512       9.4647      0.00000
    513       9.5058      0.00000
    514       9.5332      0.00000
    515       9.5681      0.00000
    516       9.6094      0.00000
    517       9.6844      0.00000
    518       9.6848      0.00000
    519       9.7406      0.00000
    520       9.7949      0.00000
 Fermi energy:        -0.8600040957

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5483      1.00000
      2    -140.3727      1.00000
      3    -139.9431      1.00000
      4    -138.7464      1.00000
      5    -138.5566      1.00000
      6    -137.7056      1.00000
      7    -136.7492      1.00000
      8    -136.0450      1.00000
      9    -117.2824      1.00000
     10    -107.3197      1.00000
     11    -106.7347      1.00000
     12    -106.5270      1.00000
     13    -106.4139      1.00000
     14    -106.2730      1.00000
     15    -106.2391      1.00000
     16    -106.2317      1.00000
     17    -106.0857      1.00000
     18    -105.9516      1.00000
     19    -105.8759      1.00000
     20    -105.2062      1.00000
     21    -104.9829      1.00000
     22    -104.7520      1.00000
     23    -104.7233      1.00000
     24     -94.8396      1.00000
     25     -94.7710      1.00000
     26     -94.6700      1.00000
     27     -94.5971      1.00000
     28     -94.5920      1.00000
     29     -94.5875      1.00000
     30     -94.1859      1.00000
     31     -94.1592      1.00000
     32     -94.1370      1.00000
     33     -93.0278      1.00000
     34     -92.9468      1.00000
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--------------------------------------------------------------------------------------------------------


 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
-79.605  16.931 -16.814   0.049   0.124  -0.136   0.040   0.104
 16.931   3.716  -6.532  -0.010  -0.022   0.011  -0.008  -0.018
-16.814  -6.532  15.579   0.025   0.050  -0.036   0.026   0.042
  0.049  -0.010   0.025 -75.881  -0.340  -0.085 -66.118  -0.284
  0.124  -0.022   0.050  -0.340 -76.137   0.175  -0.284 -66.328
 -0.136   0.011  -0.036  -0.085   0.175 -76.382  -0.075   0.144
  0.040  -0.008   0.026 -66.118  -0.284  -0.075 -57.664  -0.237
  0.104  -0.018   0.042  -0.284 -66.328   0.144  -0.237 -57.837
 -0.118   0.006  -0.026  -0.075   0.144 -66.537  -0.065   0.118
  0.019  -0.010   0.042   6.859  -0.200  -0.022   3.562  -0.185
  0.060  -0.020   0.048  -0.200   6.683   0.123  -0.185   3.397
 -0.038   0.039  -0.036  -0.022   0.123   6.579  -0.018   0.113
 -0.093   0.008   0.018  -0.085   0.001   0.038  -0.078  -0.001
 -0.360   0.086  -0.075   0.066   0.023   0.001   0.055   0.020
 -0.001   0.010  -0.017  -0.015   0.079   0.044  -0.011   0.070
  0.184  -0.053   0.087   0.001  -0.101   0.098  -0.001  -0.091
 -0.266   0.061  -0.062  -0.011   0.016  -0.092  -0.010   0.011
  0.078   0.001   0.000   0.044  -0.010  -0.049   0.039  -0.007
  0.377  -0.050  -0.073  -0.052  -0.012  -0.010  -0.043  -0.009
  0.018  -0.007  -0.025   0.021  -0.043  -0.031   0.015  -0.038
 -0.197   0.041   0.020  -0.010   0.057  -0.103  -0.007   0.050
  0.266  -0.038  -0.024  -0.001  -0.025   0.068  -0.001  -0.020
 -0.057  -0.006  -0.024  -0.002   0.014   0.057   0.008   0.014
 -0.360  -0.029  -0.052   0.039   0.002   0.014   0.032  -0.000
 -0.032  -0.008   0.006  -0.027   0.013   0.017  -0.024   0.004
  0.193  -0.001   0.024   0.014  -0.014   0.104   0.014  -0.002
 -0.244  -0.009  -0.053   0.007   0.033  -0.041   0.010   0.030
 -0.008  -0.001   0.028  -0.015  -0.016  -0.004  -0.015  -0.013
 -0.008   0.001   0.027  -0.013  -0.014  -0.030  -0.008  -0.012
  0.006  -0.001  -0.021   0.009   0.003   0.000   0.006  -0.002
  0.012   0.001  -0.036   0.015   0.023   0.004   0.015   0.018
 -0.006   0.000   0.016   0.000   0.001  -0.016   0.000   0.004
 -0.008  -0.001   0.030  -0.009  -0.026   0.007  -0.003  -0.023
  0.006   0.001  -0.016   0.019   0.008   0.005   0.016   0.006
  0.000   0.012  -0.005   0.140   0.087   0.012   0.114   0.074
  0.004   0.008   0.005   0.007   0.057   0.239   0.010   0.048
 -0.007  -0.008   0.007  -0.006   0.080   0.001  -0.008   0.060
 -0.008  -0.016   0.009  -0.137  -0.093   0.016  -0.112  -0.082
  0.012   0.005  -0.001   0.001  -0.089   0.096   0.001  -0.071
 -0.001   0.014  -0.013  -0.025   0.183  -0.088  -0.015   0.152
 -0.006  -0.009   0.007  -0.077  -0.039   0.028  -0.067  -0.033
 pseudopotential strength for first ion, spin component:           2
-79.558  16.744 -16.679   0.002   0.053  -0.129   0.002   0.047
 16.744   3.719  -6.572   0.011   0.008   0.008   0.013   0.011
-16.679  -6.572  15.561  -0.017  -0.011  -0.031  -0.007  -0.008
  0.002   0.011  -0.017 -75.470  -0.007  -0.014 -65.767   0.004
  0.053   0.008  -0.011  -0.007 -75.433   0.012   0.004 -65.728
 -0.129   0.008  -0.031  -0.014   0.012 -75.475  -0.008   0.011
  0.002   0.013  -0.007 -65.767   0.004  -0.008 -57.364   0.010
  0.047   0.011  -0.008   0.004 -65.728   0.011   0.010 -57.327
 -0.113   0.006  -0.014  -0.008   0.011 -65.763  -0.004   0.011
 -0.044  -0.020   0.056   7.155  -0.086  -0.051   3.813  -0.094
 -0.031  -0.032   0.065  -0.086   7.124  -0.020  -0.094   3.772
 -0.033   0.033  -0.022  -0.051  -0.020   7.087  -0.050  -0.017
 -0.011   0.023  -0.029  -0.101  -0.011  -0.037  -0.088  -0.009
  0.014   0.037  -0.036   0.042   0.007  -0.011   0.039   0.010
  0.028   0.000  -0.002   0.012   0.076   0.048   0.009   0.070
  0.004   0.014  -0.023  -0.011  -0.088  -0.019  -0.009  -0.078
  0.010   0.012  -0.009  -0.023  -0.030  -0.070  -0.021  -0.025
  0.039  -0.011  -0.025   0.065   0.007   0.046   0.058   0.007
  0.078  -0.033  -0.192  -0.017   0.012   0.007  -0.012   0.012
 -0.009  -0.004  -0.043  -0.014  -0.036  -0.036  -0.014  -0.028
 -0.007   0.006   0.067   0.007   0.046   0.041   0.007   0.043
  0.029  -0.015  -0.091   0.010   0.029   0.044   0.005   0.024
 -0.072  -0.022   0.035  -0.035  -0.002  -0.066  -0.024  -0.002
 -0.143  -0.048   0.081  -0.010  -0.029  -0.002  -0.016  -0.032
 -0.000  -0.005   0.007   0.024  -0.006   0.028   0.023  -0.015
 -0.015  -0.011   0.002  -0.002  -0.005  -0.077  -0.002   0.002
 -0.057  -0.019   0.044   0.004  -0.034  -0.019   0.008  -0.029
 -0.001   0.003   0.000   0.028   0.048  -0.002   0.017   0.037
 -0.003   0.004   0.015   0.037   0.013   0.090   0.034   0.011
  0.004  -0.002  -0.016  -0.004   0.001  -0.001  -0.005  -0.006
  0.005  -0.003  -0.010  -0.040  -0.040  -0.021  -0.027  -0.033
 -0.006   0.001   0.020  -0.001  -0.008   0.071  -0.002   0.001
 -0.001   0.004  -0.002   0.027   0.058  -0.009   0.027   0.041
  0.003  -0.001  -0.006  -0.027  -0.019  -0.030  -0.023  -0.015
  0.010  -0.010   0.021  -0.066  -0.164   0.032  -0.063  -0.148
  0.012  -0.002  -0.012  -0.133  -0.025  -0.248  -0.122  -0.027
 -0.006  -0.000  -0.011   0.026   0.072  -0.002   0.024   0.057
 -0.017   0.006  -0.019   0.089   0.150   0.072   0.086   0.134
  0.011   0.007  -0.015  -0.002   0.021  -0.238  -0.001   0.016
  0.010  -0.013   0.033  -0.155  -0.172   0.034  -0.132  -0.158
 -0.011   0.000  -0.005   0.069   0.068   0.127   0.067   0.061
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.010   0.005  -0.000   0.000  -0.004   0.000   0.000   0.004  -0.000  -0.001   0.001  -0.000  -0.002  -0.000   0.001
 -0.010   1.166   0.001   0.215   0.173  -0.188  -0.232  -0.187   0.207   0.006   0.006  -0.008  -0.077  -0.207  -0.040  -0.037
  0.005   0.001   0.000  -0.000  -0.001   0.004  -0.000   0.000  -0.003   0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
 -0.000   0.215  -0.000   2.971   0.952  -0.166  -1.033  -1.021   0.183   0.031   0.026  -0.005  -0.173   0.064   0.010  -0.010
  0.000   0.173  -0.001   0.952   4.073  -0.794  -1.021  -2.218   0.860   0.026   0.063  -0.024  -0.030   0.090   0.178  -0.183
 -0.004  -0.188   0.004  -0.166  -0.794   4.064   0.183   0.860  -2.207  -0.005  -0.024   0.064   0.116   0.005   0.001   0.176
  0.000  -0.232  -0.000  -1.033  -1.021   0.183   1.100   1.095  -0.202  -0.029  -0.028   0.005   0.190  -0.070  -0.011   0.012
  0.000  -0.187   0.000  -1.021  -2.218   0.860   1.095   2.375  -0.931  -0.028  -0.063   0.025   0.033  -0.098  -0.194   0.200
  0.004   0.207  -0.003   0.183   0.860  -2.207  -0.202  -0.931   2.360   0.005   0.025  -0.064  -0.125  -0.005  -0.001  -0.190
 -0.000   0.006   0.000   0.031   0.026  -0.005  -0.029  -0.028   0.005   0.001   0.001  -0.000  -0.005   0.001   0.001  -0.001
 -0.001   0.006  -0.000   0.026   0.063  -0.024  -0.028  -0.063   0.025   0.001   0.002  -0.001  -0.002   0.003   0.006  -0.006
  0.001  -0.008   0.000  -0.005  -0.024   0.064   0.005   0.025  -0.064  -0.000  -0.001   0.002   0.002  -0.000  -0.001   0.003
 -0.000  -0.077  -0.001  -0.173  -0.030   0.116   0.190   0.033  -0.125  -0.005  -0.002   0.002   1.855  -0.014   0.029  -0.225
 -0.002  -0.207   0.001   0.064   0.090   0.005  -0.070  -0.098  -0.005   0.001   0.003  -0.000  -0.014   1.988  -0.007  -0.026
 -0.000  -0.040   0.001   0.010   0.178   0.001  -0.011  -0.194  -0.001   0.001   0.006  -0.001   0.029  -0.007   1.998   0.067
  0.001  -0.037  -0.001  -0.010  -0.183   0.176   0.012   0.200  -0.190  -0.001  -0.006   0.003  -0.225  -0.026   0.067   1.674
 -0.001  -0.071   0.001  -0.083  -0.039  -0.113   0.091   0.043   0.123  -0.002  -0.002  -0.003   0.030  -0.001  -0.007   0.061
 -0.001  -0.017   0.000   0.060   0.035   0.074  -0.066  -0.038  -0.081   0.002   0.001   0.002  -0.023  -0.007  -0.001   0.026
 -0.002   0.084   0.000  -0.012  -0.033   0.029   0.014   0.036  -0.031  -0.000  -0.001   0.001  -0.007  -0.036   0.002  -0.007
 -0.000   0.027   0.000  -0.039  -0.087   0.005   0.042   0.095  -0.005  -0.001  -0.003   0.000  -0.001   0.003  -0.042  -0.015
  0.000  -0.067   0.000   0.037   0.064   0.094  -0.040  -0.069  -0.103   0.001   0.002   0.003   0.025  -0.008  -0.015  -0.002
 -0.001   0.042   0.000   0.035   0.047   0.002  -0.038  -0.051  -0.002   0.001   0.001  -0.000  -0.004   0.007   0.004  -0.012
 -0.000  -0.002   0.000   0.008   0.005   0.008  -0.008  -0.005  -0.010   0.000   0.000   0.000   0.006  -0.001  -0.000   0.003
  0.000   0.010   0.000  -0.002  -0.004   0.005   0.001   0.004  -0.005  -0.000  -0.000   0.000  -0.001   0.004   0.001  -0.001
  0.000   0.003   0.000  -0.005  -0.011   0.000   0.005   0.011  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.004  -0.002
 -0.000  -0.007  -0.000   0.005   0.009   0.010  -0.006  -0.009  -0.011   0.000   0.000   0.000   0.003  -0.001  -0.002   0.009
  0.000   0.005   0.000   0.004   0.005   0.001  -0.004  -0.006  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.002
  0.001  -0.021  -0.000  -0.039  -0.040  -0.000   0.032   0.041  -0.001  -0.001  -0.001   0.000   0.005  -0.004   0.002  -0.000
  0.001  -0.013  -0.000   0.020   0.044  -0.099  -0.019  -0.050   0.091   0.000   0.001  -0.002  -0.011   0.006   0.001  -0.011
 -0.001   0.014   0.000  -0.034  -0.074   0.024   0.033   0.067  -0.026  -0.001  -0.002   0.001  -0.000  -0.003  -0.004   0.001
 -0.002   0.026   0.000   0.034   0.012  -0.002  -0.025  -0.012  -0.000   0.001   0.000  -0.000  -0.003   0.006  -0.006  -0.004
  0.001  -0.006  -0.000   0.026   0.074  -0.052  -0.028  -0.073   0.052   0.001   0.002  -0.001   0.001   0.000   0.010  -0.005
  0.001  -0.025  -0.000   0.004  -0.045   0.027   0.006   0.038  -0.024  -0.000  -0.001   0.001  -0.001   0.002  -0.001   0.008
 -0.001   0.009   0.000   0.001  -0.001  -0.011   0.003   0.002   0.006  -0.000  -0.000  -0.000   0.005  -0.002   0.000  -0.001
  0.000  -0.001  -0.000  -0.006  -0.003  -0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.011  -0.001  -0.003   0.006   0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 -0.000   0.001   0.000  -0.003  -0.010   0.002   0.002   0.004  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.001   0.000   0.006   0.001  -0.001  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
  0.000  -0.000  -0.000   0.002   0.007  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.001   0.000   0.004  -0.006   0.004   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000
 -0.000   0.001  -0.000   0.002   0.000  -0.004  -0.000  -0.000   0.001   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  -0.001  -0.002  -0.001   0.002   0.002   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001   0.094  -0.001  -0.058  -0.041  -0.208   0.065   0.046   0.226  -0.002  -0.001  -0.007   0.127   0.033  -0.026   0.184
  0.000  -0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.001  -0.058  -0.000   0.008  -0.003   0.059  -0.005   0.005  -0.067   0.001   0.000   0.002  -0.049  -0.016   0.026  -0.052
 -0.002  -0.041  -0.000  -0.003  -0.001   0.030   0.005   0.009  -0.038   0.000   0.001   0.000  -0.014  -0.009  -0.001  -0.016
 -0.001  -0.208   0.001   0.059   0.030   0.380  -0.067  -0.037  -0.404   0.002   0.000   0.014  -0.247  -0.051   0.053  -0.362
  0.002   0.065  -0.000  -0.005   0.005  -0.067   0.001  -0.006   0.076  -0.000  -0.000  -0.002   0.053   0.017  -0.028   0.056
  0.002   0.046  -0.000   0.005   0.009  -0.037  -0.006  -0.018   0.047  -0.000  -0.000  -0.001   0.015   0.009   0.001   0.017
  0.001   0.226  -0.001  -0.067  -0.038  -0.404   0.076   0.047   0.429  -0.002  -0.001  -0.014   0.268   0.056  -0.057   0.394
 -0.000  -0.002   0.000   0.001   0.000   0.002  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.007   0.000   0.002   0.000   0.014  -0.002  -0.001  -0.014   0.000   0.000   0.000  -0.009  -0.002   0.002  -0.013
  0.001   0.127  -0.001  -0.049  -0.014  -0.247   0.053   0.015   0.268  -0.002  -0.000  -0.009   0.148   0.033  -0.030   0.220
  0.000   0.033  -0.000  -0.016  -0.009  -0.051   0.017   0.009   0.056  -0.001  -0.000  -0.002   0.033   0.010  -0.007   0.048
 -0.000  -0.026   0.000   0.026  -0.001   0.053  -0.028   0.001  -0.057   0.001  -0.000   0.002  -0.030  -0.007   0.007  -0.046
  0.001   0.184  -0.001  -0.052  -0.016  -0.362   0.056   0.017   0.394  -0.002  -0.000  -0.013   0.220   0.048  -0.046   0.328
 -0.000  -0.027   0.000   0.007  -0.020   0.049  -0.007   0.023  -0.053   0.000  -0.001   0.002  -0.038  -0.006   0.010  -0.057
  0.000  -0.016   0.000   0.006   0.004   0.031  -0.006  -0.004  -0.032   0.000   0.000   0.001  -0.027  -0.005   0.002  -0.036
 -0.001  -0.002  -0.000   0.000  -0.001   0.005   0.000   0.001  -0.006  -0.000  -0.000   0.000  -0.003  -0.006   0.002  -0.005
 -0.000   0.003  -0.000  -0.002  -0.002  -0.005   0.002   0.002   0.005  -0.000  -0.000  -0.000   0.003   0.002  -0.004   0.009
  0.001  -0.025   0.000   0.010   0.006   0.048  -0.010  -0.006  -0.051   0.000   0.000   0.002  -0.036  -0.007   0.008  -0.058
 -0.001   0.008  -0.000  -0.002  -0.000  -0.012   0.002   0.001   0.013  -0.000   0.000  -0.000   0.007  -0.001  -0.003   0.013
 -0.000  -0.002   0.000   0.000  -0.000   0.002  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.001  -0.001   0.001  -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  -0.001   0.001  -0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.001   0.000
 -0.001  -0.002   0.000   0.000  -0.000   0.003  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.002  -0.001   0.000  -0.002
  0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.002   0.004   0.000  -0.003   0.000  -0.004  -0.000  -0.002   0.006  -0.000   0.000  -0.000   0.005   0.004  -0.004   0.005
  0.001   0.005  -0.000   0.001  -0.002  -0.010   0.003   0.003   0.007  -0.000  -0.000  -0.000   0.014   0.004  -0.002   0.014
 -0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.002   0.002   0.003  -0.000
 -0.002  -0.002  -0.000   0.001  -0.000  -0.001   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.003  -0.003   0.003  -0.004
 -0.000  -0.001   0.000  -0.001   0.002   0.002   0.001   0.004  -0.004  -0.000  -0.000   0.000  -0.003   0.001   0.001   0.006
  0.003   0.002   0.000   0.002  -0.001   0.002  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.000  -0.000  -0.002   0.000  -0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.005  -0.001   0.002   0.001
  0.001  -0.000   0.000  -0.003  -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  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001   0.000
 -0.001   0.000  -0.000   0.002   0.002  -0.001   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   0.002  -0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.001  -0.000   0.000  -0.000  -0.003   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   0.001  -0.001   0.000   0.000   0.001   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.001


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


    FORLOC:  cpu time      0.0082: real time      0.0082
    FORNL :  cpu time      0.2696: real time      0.2703
    STRESS:  cpu time      2.7899: real time      2.7971
    FORCOR:  cpu time      0.4814: real time      0.4829
    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  1008.48229  1008.48229  1008.48229
  Ewald    -720.33655 -1988.09724 -4083.18168 -2005.33789    44.70897 -3433.63235
  Hartree 22284.22780 21341.50860 19281.85491 -1851.93117  -110.81965 -3160.22023
  E(xc)   -4574.03247 -4573.72775 -4573.41721    -0.41850    -0.19884    -0.23197
  Local  -36972.48661-34768.31976-30588.16368  3876.72204    83.15347  6586.96955
  n-local   476.49849   455.61640   451.99984    -1.82007     7.04561    -2.37550
  augment  3751.76498  3756.02097  3751.08114    -3.95358    -6.16938     2.98270
  Kinetic 14750.35438 14770.97161 14749.15836   -17.53961   -14.72498     3.10380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.47232     2.45511    -2.18602    -4.27878     2.99520    -3.40399
  in kB       3.15688     1.73299    -1.54305    -3.02027     2.11422    -2.40278
  external pressure =        1.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2269.79
      direct lattice vectors                 reciprocal lattice vectors
    13.805940542  0.076868881  0.136718108     0.072205523  0.041950529 -0.000657196
    -6.833921852 11.761419419 -0.074769189    -0.000473344  0.084749663  0.000148838
     0.140592658 -0.023687093 13.934779900    -0.000710969  0.000043149  0.071770131

  length of vectors
    13.806831458 13.602906493 13.935509256     0.083509978  0.084751116  0.071773665


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.761E+03 -.306E+03 -.144E+03   0.762E+03 0.301E+03 0.140E+03   -.120E+01 0.533E+01 0.409E+01
   0.201E+03 -.591E+02 0.283E+03   -.200E+03 0.636E+02 -.276E+03   -.114E+01 -.424E+01 -.584E+01
   -.480E+02 -.311E+03 -.221E+03   0.510E+02 0.319E+03 0.227E+03   -.151E+01 -.877E+01 -.626E+01
   -.214E+03 0.264E+03 0.637E+03   0.221E+03 -.272E+03 -.659E+03   -.633E+01 0.724E+01 0.227E+02
   0.222E+03 0.220E+03 -.173E+03   -.222E+03 -.220E+03 0.173E+03   0.125E+00 -.195E+00 0.775E+00
   -.196E+02 -.255E+03 -.271E+03   0.174E+02 0.255E+03 0.271E+03   0.230E+01 0.791E-03 -.694E+00
   0.269E+03 0.920E+02 -.151E+03   -.261E+03 -.101E+03 0.148E+03   -.842E+01 0.903E+01 0.344E+01
   0.280E+02 0.226E+03 0.397E+03   -.383E+02 -.220E+03 -.391E+03   0.104E+02 -.658E+01 -.602E+01
   -.370E+02 0.341E+03 0.234E+03   0.364E+02 -.341E+03 -.232E+03   0.182E+00 -.458E+00 -.160E+01
   -.191E+03 -.177E+03 0.137E+03   0.191E+03 0.168E+03 -.139E+03   0.107E+00 0.891E+01 0.174E+01
   -.556E+01 0.268E+03 0.241E+03   0.141E+02 -.273E+03 -.237E+03   -.862E+01 0.561E+01 -.313E+01
   -.279E+03 0.483E+02 -.289E+03   0.279E+03 -.520E+02 0.281E+03   0.574E+00 0.379E+01 0.803E+01
   -.250E+02 -.260E+03 -.167E+03   0.203E+02 0.257E+03 0.169E+03   0.473E+01 0.301E+01 -.261E+01
   -.422E+02 0.226E+03 0.231E+03   0.391E+02 -.225E+03 -.230E+03   0.302E+01 -.128E+01 -.919E+00
   -.202E+03 -.285E+03 0.211E+03   0.201E+03 0.281E+03 -.213E+03   0.771E+00 0.382E+01 0.227E+01
   0.770E+02 0.219E+03 0.316E+03   -.751E+02 -.224E+03 -.316E+03   -.194E+01 0.463E+01 -.578E-01
   -.194E+03 0.823E+02 -.215E+03   0.194E+03 -.813E+02 0.218E+03   -.102E+00 -.103E+01 -.272E+01
   -.252E+03 -.720E+02 -.305E+03   0.250E+03 0.727E+02 0.301E+03   0.136E+01 -.743E+00 0.467E+01
   0.361E+03 -.605E+02 0.217E+03   -.362E+03 0.636E+02 -.206E+03   0.152E+01 -.321E+01 -.112E+02
   0.209E+03 -.368E+02 0.141E+03   -.208E+03 0.418E+02 -.145E+03   -.159E+01 -.485E+01 0.404E+01
   -.120E+02 -.257E+03 -.172E+03   0.209E+01 0.256E+03 0.179E+03   0.101E+02 0.106E+01 -.699E+01
   0.172E+03 0.198E+03 -.166E+03   -.175E+03 -.190E+03 0.169E+03   0.248E+01 -.862E+01 -.331E+01
   0.275E+01 -.273E+03 -.280E+03   0.129E+00 0.273E+03 0.275E+03   -.299E+01 0.295E+00 0.474E+01
   0.112E+03 0.284E+02 -.629E+02   -.112E+03 -.233E+02 0.627E+02   0.823E+00 -.600E+01 0.268E+00
   0.118E+03 0.649E+02 -.924E+02   -.116E+03 -.681E+02 0.900E+02   -.729E+00 0.411E+01 0.218E+01
   -.108E+03 -.116E+03 -.907E+02   0.103E+03 0.123E+03 0.954E+02   0.438E+01 -.701E+01 -.512E+01
   0.887E+02 -.812E+02 0.111E+03   -.891E+02 0.809E+02 -.108E+03   0.244E+00 0.442E+00 -.343E+01
   0.971E+02 -.761E+02 0.117E+03   -.968E+02 0.771E+02 -.122E+03   -.967E+00 -.665E+00 0.491E+01
   -.523E+02 0.681E+02 -.120E+03   0.539E+02 -.673E+02 0.119E+03   -.229E+01 -.149E+01 0.556E+00
   -.118E+03 0.753E+02 -.105E+03   0.118E+03 -.729E+02 0.104E+03   -.417E+00 -.313E+01 0.200E+01
   -.616E+02 0.913E+02 -.116E+03   0.613E+02 -.920E+02 0.114E+03   0.103E+00 0.754E+00 0.229E+01
   0.116E+03 0.137E+03 0.584E+02   -.117E+03 -.132E+03 -.587E+02   0.553E+00 -.473E+01 0.106E+01
   -.703E+02 -.347E+02 -.481E+02   0.662E+02 0.337E+02 0.522E+02   0.518E+01 0.114E+01 -.414E+01
   -.134E+03 -.427E+02 0.808E+02   0.139E+03 0.411E+02 -.801E+02   -.567E+01 0.352E+01 -.332E+00
   -.114E+03 -.525E+02 0.776E+02   0.114E+03 0.542E+02 -.784E+02   -.110E+01 -.160E+01 0.913E+00
   0.615E+02 -.731E+02 0.116E+03   -.605E+02 0.675E+02 -.122E+03   -.212E+01 0.650E+01 0.513E+01
   0.826E+02 0.534E+02 -.191E+02   -.803E+02 -.542E+02 0.230E+02   -.947E+00 -.113E+00 -.416E+01
   -.122E+03 0.202E+03 -.149E+03   0.158E+03 -.205E+03 0.154E+03   -.363E+02 0.240E+01 -.509E+01
   -.190E+03 0.221E+03 -.103E+03   0.207E+03 -.237E+03 0.989E+02   -.168E+02 0.167E+02 0.393E+01
   0.767E+02 -.139E+03 -.290E+03   -.579E+02 0.146E+03 0.315E+03   -.194E+02 -.800E+01 -.260E+02
   -.840E+02 -.143E+03 0.332E+03   0.106E+03 0.137E+03 -.355E+03   -.218E+02 0.572E+01 0.232E+02
   0.299E+03 -.203E+02 0.353E+03   -.296E+03 0.531E+02 -.382E+03   -.313E+01 -.332E+02 0.290E+02
   0.466E+02 -.139E+03 -.355E+03   -.269E+02 0.151E+03 0.381E+03   -.199E+02 -.124E+02 -.267E+02
   -.124E+03 -.110E+03 0.271E+03   0.154E+03 0.905E+02 -.281E+03   -.300E+02 0.193E+02 0.972E+01
   -.124E+03 -.214E+03 -.233E+03   0.137E+03 0.230E+03 0.240E+03   -.128E+02 -.162E+02 -.689E+01
   0.182E+03 -.212E+03 0.134E+03   -.200E+03 0.228E+03 -.132E+03   0.184E+02 -.158E+02 -.134E+01
   0.143E+03 -.238E+03 0.660E+02   -.156E+03 0.257E+03 -.572E+02   0.125E+02 -.187E+02 -.885E+01
   -.260E+03 -.425E+02 -.118E+03   0.280E+03 0.298E+02 0.116E+03   -.200E+02 0.125E+02 0.216E+01
   -.633E+02 -.154E+03 0.343E+03   0.862E+02 0.145E+03 -.366E+03   -.226E+02 0.916E+01 0.236E+02
   0.927E+02 0.114E+03 -.336E+03   -.109E+03 -.102E+03 0.363E+03   0.165E+02 -.122E+02 -.275E+02
   0.314E+02 0.152E+03 0.159E+03   -.615E+02 -.166E+03 -.171E+03   0.293E+02 0.138E+02 0.125E+02
   0.517E+02 0.129E+03 -.348E+03   -.737E+02 -.123E+03 0.374E+03   0.220E+02 -.602E+01 -.259E+02
   -.196E+03 0.156E+03 0.286E+03   0.192E+03 -.170E+03 -.306E+03   0.440E+01 0.144E+02 0.200E+02
   0.101E+03 0.138E+03 -.309E+03   -.123E+03 -.129E+03 0.328E+03   0.225E+02 -.937E+01 -.193E+02
   -.673E+02 0.159E+03 0.307E+03   0.475E+02 -.171E+03 -.330E+03   0.201E+02 0.128E+02 0.235E+02
   0.284E+02 -.269E+03 0.149E+01   -.410E+02 0.277E+03 0.168E+01   0.117E+02 -.772E+01 -.255E+01
   -.817E+02 -.177E+03 -.164E+03   0.795E+02 0.182E+03 0.176E+03   0.230E+01 -.528E+01 -.117E+02
   0.389E+03 -.497E+02 0.222E+03   -.418E+03 0.356E+02 -.233E+03   0.292E+02 0.143E+02 0.111E+02
   -.127E+03 0.354E+03 -.202E+02   0.153E+03 -.371E+03 0.343E+02   -.258E+02 0.165E+02 -.141E+02
   -.485E+02 -.105E+03 -.213E+03   0.489E+02 0.105E+03 0.214E+03   -.408E+00 0.180E+00 -.220E+00
   0.349E+03 0.808E+02 0.138E+03   -.372E+03 -.109E+03 -.141E+03   0.223E+02 0.278E+02 0.347E+01
   -.198E+03 0.265E+03 0.109E+03   0.233E+03 -.275E+03 -.112E+03   -.349E+02 0.101E+02 0.338E+01
   0.423E+03 0.328E+02 -.133E+03   -.445E+03 -.338E+02 0.146E+03   0.230E+02 0.779E+00 -.125E+02
   0.245E+01 0.383E+03 -.121E+03   0.150E+02 -.399E+03 0.146E+03   -.175E+02 0.161E+02 -.246E+02
   0.682E+02 -.364E+03 0.560E+02   -.898E+02 0.378E+03 -.740E+02   0.219E+02 -.147E+02 0.182E+02
   -.371E+03 0.859E+02 -.103E+02   0.397E+03 -.709E+02 -.347E+01   -.259E+02 -.157E+02 0.142E+02
   0.155E+03 -.342E+03 -.450E+01   -.186E+03 0.358E+03 -.528E+01   0.313E+02 -.156E+02 0.992E+01
   0.503E+02 -.349E+03 0.103E+03   -.751E+02 0.365E+03 -.125E+03   0.255E+02 -.158E+02 0.224E+02
   -.314E+03 -.951E+02 -.217E+03   0.333E+03 0.126E+03 0.226E+03   -.194E+02 -.312E+02 -.824E+01
   -.274E+03 -.964E+02 -.162E+03   0.287E+03 0.115E+03 0.156E+03   -.134E+02 -.190E+02 0.646E+01
   0.306E+03 0.343E+03 -.193E+03   -.311E+03 -.375E+03 0.204E+03   0.488E+01 0.318E+02 -.119E+02
   0.532E+02 0.206E+03 0.119E+03   -.515E+02 -.211E+03 -.128E+03   -.137E+01 0.449E+01 0.826E+01
   0.515E+02 0.124E+03 0.212E+03   -.714E+02 -.114E+03 -.212E+03   0.190E+02 -.960E+01 0.788E+00
   -.892E+02 -.243E+03 -.398E+03   0.992E+02 0.251E+03 0.419E+03   -.106E+02 -.859E+01 -.210E+02
   -.679E+02 -.300E+03 -.364E+03   0.710E+02 0.315E+03 0.381E+03   -.345E+01 -.143E+02 -.171E+02
   0.189E+03 0.139E+03 -.315E+03   -.216E+03 -.123E+03 0.339E+03   0.266E+02 -.156E+02 -.241E+02
   0.937E+01 0.210E+03 0.314E+03   -.298E+02 -.221E+03 -.339E+03   0.204E+02 0.115E+02 0.250E+02
   -.845E+02 0.144E+03 0.542E+02   0.101E+03 -.185E+03 -.563E+02   -.161E+02 0.415E+02 0.227E+01
   0.842E+02 0.246E+03 -.375E+03   -.955E+02 -.245E+03 0.408E+03   0.113E+02 -.735E+00 -.325E+02
   0.482E+02 0.328E+03 0.356E+03   -.521E+02 -.343E+03 -.372E+03   0.401E+01 0.145E+02 0.164E+02
   0.237E+03 -.155E+02 -.235E+03   -.244E+03 -.762E+01 0.260E+03   0.688E+01 0.239E+02 -.253E+02
   -.148E+03 -.114E+03 0.317E+03   0.169E+03 0.910E+02 -.338E+03   -.203E+02 0.222E+02 0.209E+02
   -.154E+03 -.165E+03 0.369E+03   0.173E+03 0.156E+03 -.399E+03   -.195E+02 0.884E+01 0.301E+02
   -.313E+02 -.166E+03 -.361E+03   0.509E+02 0.170E+03 0.385E+03   -.196E+02 -.435E+01 -.247E+02
   0.129E+03 0.257E+03 0.503E+03   -.139E+03 -.270E+03 -.528E+03   0.955E+01 0.133E+02 0.252E+02
   0.244E+03 -.315E+02 0.290E+03   -.243E+03 0.550E+02 -.306E+03   -.927E+00 -.236E+02 0.159E+02
   -.144E+03 0.268E+02 -.371E+03   0.142E+03 -.456E+02 0.396E+03   0.242E+01 0.194E+02 -.251E+02
   0.222E+03 -.369E+02 0.232E+03   -.219E+03 0.639E+02 -.235E+03   -.240E+01 -.270E+02 0.284E+01
   0.175E+03 0.926E+02 0.329E+03   -.172E+03 -.810E+02 -.346E+03   -.290E+01 -.118E+02 0.175E+02
   -.178E+03 0.274E+02 -.316E+03   0.171E+03 -.522E+02 0.331E+03   0.775E+01 0.249E+02 -.151E+02
   -.312E+03 0.475E+02 -.278E+03   0.317E+03 -.710E+02 0.289E+03   -.483E+01 0.239E+02 -.107E+02
   0.164E+03 -.383E+03 0.307E+01   -.171E+03 0.403E+03 0.138E+00   0.752E+01 -.201E+02 -.373E+01
   0.193E+03 -.436E+03 0.395E+02   -.198E+03 0.460E+03 -.417E+02   0.516E+01 -.241E+02 0.231E+01
   0.843E+02 0.183E+03 -.458E+02   -.816E+02 -.189E+03 0.231E+02   -.266E+01 0.527E+01 0.228E+02
   0.190E+02 -.159E+03 -.146E+03   -.332E+02 0.172E+03 0.118E+03   0.143E+02 -.128E+02 0.287E+02
   0.955E+02 0.113E+03 -.525E+02   -.922E+02 -.105E+03 0.266E+02   -.325E+01 -.796E+01 0.262E+02
   0.323E+03 0.318E+03 0.101E+03   -.341E+03 -.330E+03 -.113E+03   0.183E+02 0.123E+02 0.113E+02
   -.321E+03 -.654E+02 -.452E+02   0.343E+03 0.766E+02 0.219E+02   -.214E+02 -.112E+02 0.230E+02
   -.358E+03 -.118E+03 -.235E+02   0.374E+03 0.133E+03 -.119E+01   -.166E+02 -.143E+02 0.243E+02
   -.300E+01 -.314E+03 -.822E+02   0.101E+01 0.337E+03 0.636E+02   0.199E+01 -.232E+02 0.190E+02
   0.307E+03 0.822E+02 0.378E+02   -.322E+03 -.956E+02 -.118E+02   0.154E+02 0.134E+02 -.258E+02
   -.221E+02 0.196E+03 0.269E+02   0.230E+02 -.197E+03 -.363E+01   -.916E+00 0.755E+00 -.241E+02
   0.361E+03 0.124E+03 0.158E+03   -.382E+03 -.140E+03 -.152E+03   0.210E+02 0.161E+02 -.545E+01
   0.306E+03 -.161E+02 0.570E+02   -.338E+03 0.143E+02 -.613E+02   0.312E+02 0.173E+01 0.423E+01
   -.268E+03 0.454E+03 -.935E+02   0.279E+03 -.477E+03 0.102E+03   -.113E+02 0.231E+02 -.829E+01
   -.101E+03 0.378E+03 0.242E+02   0.105E+03 -.402E+03 -.186E+02   -.397E+01 0.235E+02 -.575E+01
   -.226E+03 -.226E+03 0.370E+02   0.246E+03 0.238E+03 -.939E+01   -.206E+02 -.126E+02 -.278E+02
   -.180E+03 -.249E+03 0.638E+02   0.183E+03 0.263E+03 -.414E+02   -.353E+01 -.149E+02 -.230E+02
   -.594E+02 -.121E+03 0.590E+02   0.555E+02 0.112E+03 -.395E+02   0.394E+01 0.921E+01 -.195E+02
 -----------------------------------------------------------------------------------------------
   -.193E+02 -.290E+02 0.209E+01   0.213E-13 -.981E-12 0.291E-12   0.194E+02 0.292E+02 -.148E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.88224      7.25208      7.92605        -0.093745      0.011151      0.059693
     -1.20076      2.68799     12.28402        -0.070844      0.227435      0.716130
     12.19038      2.84562      1.57434         1.498126     -0.499775     -0.343681
      2.51827     10.08451      5.37775         0.620505      0.149764      0.065126
      4.01019      3.79341      6.28105         0.053950      0.132278      0.005727
     -1.24333     10.52390     10.83114         0.066900     -0.160463     -0.180248
      5.11940      9.23388      1.59560        -0.097378      0.118625      0.095532
      8.30135      1.39773      3.06693         0.103410     -0.080612      0.133148
      8.66470      9.01760     12.70257        -0.327180      0.018750      0.495432
     -3.69348     11.58579     12.65713        -0.286652     -0.026434      0.125322
      5.58737      8.96517     12.47172        -0.039972     -0.068721      0.224124
      8.30787      9.20573      1.72490        -0.136599      0.065107      0.097063
      1.47227      2.75064      1.68986        -0.039834      0.014051      0.016851
     -1.22965      5.22180      7.56138        -0.028094     -0.048534      0.080082
      9.74654      4.13774      3.26419         0.158970     -0.028647     -0.056088
      5.36610      1.41554      3.01498        -0.076833      0.017385      0.045120
      1.76086      5.25784     10.89558        -0.026894     -0.081569     -0.033541
      8.57247      1.31947      6.02289         0.025300     -0.102634     -0.018325
     -1.46481     10.54941      7.82388        -0.001280     -0.084286     -0.076262
      5.22187      6.86027      3.43432        -0.157888      0.175621     -0.081998
      1.82892     10.57408     10.87878         0.266156      0.022312     -0.100144
     -2.70199      7.86149     10.71052        -0.088477      0.034375      0.056220
      8.49908      6.43126      6.49313        -0.116715     -0.056234     -0.044465
     -1.29983      5.19401     10.79431         0.964360     -0.590341     -0.017134
      5.61146      1.34266      6.24494         0.401240      0.700374     -0.368548
      5.42668      6.53497      6.57927        -0.189390      0.230316     -0.296428
     -2.88700      7.76145      7.57840        -0.263569      0.034290     -0.364423
      3.74634      4.01121      3.24894        -0.715907      0.291443      0.119613
      3.24024      7.92544     10.90603        -0.639539     -0.633955     -0.421993
     10.22213      3.96528      6.32745        -0.104693     -0.552606      0.359899
      2.96778      0.07426      1.86962        -0.256609     -0.058562      0.357675
      1.81631      5.17282      7.63111        -0.013497      0.543048      0.627660
      1.68843     10.30267      7.71180         0.829515      0.098070      0.031697
      1.85814      2.60917     12.41395        -0.290510      1.737170      0.417998
      8.23032      6.65500      3.29605        -0.440973      0.230621      0.089694
     11.08307      0.06027     12.32424        -1.087768      0.542510     -0.371604
     10.71072      0.25619      1.39831         1.336836     -0.908301     -0.091985
     11.94400      1.15438      1.53475        -0.282968     -0.116336     -0.025376
     -1.33267      8.90330     10.62723        -0.000359      0.154065     -0.013025
      0.09957      5.36246     11.40358        -0.480886     -0.025851     -0.175868
     -1.82740      6.77220      7.03869         0.036517     -0.036597     -0.021308
      2.44518      6.40889      7.00498        -0.076052     -0.229175      0.074729
      7.03228      1.59765      6.78505        -0.199667     -0.078685     -0.006191
      5.20427     10.71145     12.09346         0.459776     -0.539979     -0.110512
      6.62313      9.67326      1.83262         0.227451     -0.010010      0.023055
     -5.06514     10.56675     12.66914         0.118179      0.168441     -0.026855
      8.50282      2.93685      3.42352         0.083178      0.030635     -0.042327
      5.12634      4.96539      6.37801        -0.097253     -0.199776     -0.020369
      4.72269      3.02941      2.65125         0.396767     -0.386669     -0.199913
      2.43697      9.07583     11.51504        -0.104681      0.200578      0.060349
      0.24664     10.08113      7.47642        -0.902979     -0.109539     -0.008181
      9.17782      4.87549      6.98349        -0.098021      0.093152      0.053772
      0.35190      2.38794     11.97206         0.031820     -0.088169     -0.114407
      1.97880      1.19649      2.24156         0.045057     -0.066439      0.019688
      6.78511      6.44328      2.80163         0.220702     -0.006318     -0.022453
     10.98763      3.50237      2.26942        -0.992168      0.547347      0.622111
     -2.29865     11.08365     11.86795         0.109686     -0.012108      0.036478
     -1.81223      3.77471     11.25752        -0.049875      0.185653     -0.116040
     11.55154      4.03347      7.07591         0.028104      0.029226      0.012304
      6.71290      3.05125      9.88059        -0.010505     -0.005743     -0.027550
     -1.76182     11.77323      6.57600        -0.168326     -0.618654      0.241606
      4.69186      8.02191     11.29006         0.434613      0.083213      0.111108
      4.53100      8.24001      2.70227         0.017488     -0.216669      0.143542
      4.18259      0.18746      2.80629         0.048899      0.033294      0.013241
     -4.19420      7.60261      6.78001         0.182328      0.052909      0.134068
      2.37683      3.80940     11.60698        -0.163499     -0.641918      0.353768
      2.39630      3.96043      2.56384         0.260777      0.024879      0.105137
      9.84703      0.03501     11.44822         0.551866      0.024220      0.357899
      8.67868      8.07593      3.04987        -0.015708      0.016901      0.022265
      2.20872     11.42127      6.63505        -0.045850      0.093375      0.004288
      2.70874      3.94835      7.23821         0.263181     -0.333420     -0.176062
     -4.05319      8.37239     11.55967         0.376575     -0.189848     -0.332835
      9.49279      0.85640      2.00584        -0.957561      0.496892      0.504584
     -0.17644      2.98025      2.06601        -0.567967     -0.021118     -0.104892
      0.26076     10.92750     11.28876        -0.278559      0.053385     -0.043458
     -2.23769      6.22718     11.28969        -0.486021      0.517773      0.222645
      0.42956      4.93869      7.06365        -0.123219     -0.045032     -0.057017
      2.45709      9.19923      6.86532         0.011137     -0.110650      0.062219
      4.69755      2.44756      6.86605        -0.006357     -0.103867      0.036005
      7.19518      8.62144     12.17249         0.027355     -0.000894     -0.043548
      4.15724     10.64598      1.90479        -0.195030      0.629175     -0.172605
      2.61749      1.40140     12.05503         0.576398     -0.989767     -0.243676
      9.14726      5.64235      2.62692         0.206137     -0.257663     -0.126359
      6.85384      6.60061      7.12927         0.125652     -0.015828      0.099042
      6.91664      1.06679      2.37595        -0.044229     -0.002414     -0.106753
     -2.39186      9.18178      7.33305        -0.005636     -0.009492      0.004873
      2.67463      6.59487     11.43904         0.226327      0.504703     -0.091088
      4.24939      5.42384      3.26542         0.052257      0.059070      0.004904
     11.78272      1.40450     12.07299        -0.020205     -0.082183     -0.006099
     -4.51993     10.50252      2.04354         0.083740      0.070309     -0.008520
      9.73633      2.49407      6.44518         0.152143      0.323883     -0.043389
     -1.47517      3.13137     13.78854         0.082431     -0.062229     -0.511694
     -1.49833     11.20984      9.36213        -0.101521      0.008540      0.130618
     -1.21347      5.10329      9.28586         0.009796      0.046588     -0.035412
      3.07887      8.01584      9.37725         0.090827      0.007824      0.312020
      5.61798      1.54848      4.75177         0.018419     -0.023150      0.212206
      4.74619      8.82549      0.10825         0.039721     -0.006632     -0.300730
      3.45118      0.28944      0.45130         0.087397      0.038945     -0.329369
     10.43575      4.34973      4.88232         0.040241      0.100217     -0.422060
      5.31989      7.16765      5.18174         0.002924     -0.101160      0.326513
     -3.16169      7.47170      9.03112        -0.039771     -0.053156      0.254732
      1.81530      5.18384      9.15908        -0.022528     -0.021707     -0.737445
      3.49209      3.59321      4.76423         0.034651     -0.032400     -0.087679
     10.49006      0.11959     13.80622        -0.005811     -0.014319     -0.090621
      8.74904      8.45274      0.26772        -0.004972     -0.002577     -0.235644
      8.56770      0.57171      4.45745         0.013189      0.083144     -0.144398
      2.15584     10.63413      9.07859         0.007318     -0.022238     -0.066018
      1.85226      2.95349     13.90389         0.016281     -0.153415     -0.531842
      8.23639      6.36288      4.80093         0.016454     -0.047566      0.066881
 -----------------------------------------------------------------------------------
    total drift:                                0.109591      0.133481      0.609703


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -995.76518422 eV

  energy  without entropy=     -995.76473220  energy(sigma->0) =     -995.76495821
 
 d Force =-0.8841336E-01[-0.281E+00, 0.104E+00]  d Energy =-0.9240289E-01 0.399E-02
 d Force = 0.4322298E+01[ 0.327E+01, 0.538E+01]  d Ewald  = 0.1593297E+01 0.273E+01


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


    POTLOK:  cpu time      2.2832: real time      2.2891


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


 stress matrix after NEB project (eV)
      4.47232     -4.27934     -3.40399
     -4.27878      2.45511      2.99247
     -3.40585      2.99520     -2.18602
  FORCES: max atom, RMS     1.810215    0.541300
  FORCE total and by dimension    5.651334    1.737170
  Stress total and by dimension   10.418332    4.472315
 Steepest descent step on ions:
 trial-energy change:    0.092403  1 .order    0.092024   -0.106215    0.290262
  (g-gl).g = 0.106E+00      g.g   = 0.106E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.105E+00   g(Stress)= 0.170E-02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.26677  (harmonic =   0.26790) maximal distance =0.00715515
 next E    =  -995.871748   (d E  =  -0.01416)


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


    WAVPRE:  cpu time      0.0190: real time      0.0192
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44271.73 KBytes
  max/ min on nodes  :       1642.73        994.80

    ORTHCH:  cpu time      0.1604: real time      0.1608
    POTLOK:  cpu time      2.2585: real time      2.2646
    EDDIAG:  cpu time      0.4981: real time      0.4993
     LOOP+:  cpu time    241.6167: real time    242.2803


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




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


    TRIAL :  cpu time      2.5579: real time      2.5649
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.5660: real time      2.5729

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) : 0.8067515E-01  (-0.2836135E+01)
 number of electron     771.0000040 magnetization       2.9982779
 augmentation part      163.8143146 magnetization       0.8909881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62900.92719774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.81854885
  PAW double counting   =     84320.44414951   -91756.16644601
  entropy T*S    EENTRO =        -0.00058588
  eigenvalues    EBANDS =    -21656.88363579
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.68449990 eV

  energy without entropy =     -995.68391402  energy(sigma->0) =     -995.68420696


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




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


    TRIAL :  cpu time      3.1903: real time      3.1989
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.1924: real time      3.2011

 eigenvalue-minimisations  :  3550
 total energy-change (2. order) :-0.2083304E+00  (-0.2083300E+00)
 number of electron     771.0000040 magnetization       2.9982779
 augmentation part      163.8143146 magnetization       0.8909881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62900.92719774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.81854885
  PAW double counting   =     84320.44414951   -91756.16644601
  entropy T*S    EENTRO =        -0.00058432
  eigenvalues    EBANDS =    -21657.09196775
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.89283031 eV

  energy without entropy =     -995.89224598  energy(sigma->0) =     -995.89253814


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




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


    TRIAL :  cpu time      3.2070: real time      3.2155
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.2087: real time      3.2174

 eigenvalue-minimisations  :  3770
 total energy-change (2. order) :-0.7873918E-02  (-0.7873916E-02)
 number of electron     771.0000040 magnetization       2.9982779
 augmentation part      163.8143146 magnetization       0.8909881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62900.92719774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.81854885
  PAW double counting   =     84320.44414951   -91756.16644601
  entropy T*S    EENTRO =        -0.00058425
  eigenvalues    EBANDS =    -21657.09984174
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90070422 eV

  energy without entropy =     -995.90011997  energy(sigma->0) =     -995.90041210


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




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


    TRIAL :  cpu time      3.3182: real time      3.3273
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3198: real time      3.3292

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.6592016E-03  (-0.6592000E-03)
 number of electron     771.0000040 magnetization       2.9982779
 augmentation part      163.8143146 magnetization       0.8909881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62900.92719774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.81854885
  PAW double counting   =     84320.44414951   -91756.16644601
  entropy T*S    EENTRO =        -0.00058425
  eigenvalues    EBANDS =    -21657.10050095
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90136343 eV

  energy without entropy =     -995.90077918  energy(sigma->0) =     -995.90107130


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




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


    TRIAL :  cpu time      3.3310: real time      3.3400
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      3.4699: real time      3.4794

 eigenvalue-minimisations  :  3810
 total energy-change (2. order) :-0.5963338E-04  (-0.5963505E-04)
 number of electron     771.0000072 magnetization       2.9976943
 augmentation part      163.7961425 magnetization       0.8889232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62900.92719774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.81854885
  PAW double counting   =     84320.44414951   -91756.16644601
  entropy T*S    EENTRO =        -0.00058425
  eigenvalues    EBANDS =    -21657.10056058
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90142306 eV

  energy without entropy =     -995.90083881  energy(sigma->0) =     -995.90113094


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




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


    POTLOK:  cpu time      0.4305: real time      0.4315
    SETDIJ:  cpu time      1.7538: real time      1.7584
    TRIAL :  cpu time      1.8367: real time      1.8419
    CORREC:  cpu time      3.1078: real time      3.1163
    CHARGE:  cpu time      0.1635: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time      7.2937: real time      7.3134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5862480E-01  (-0.3303922E-02)
 number of electron     771.0000072 magnetization       2.9974794
 augmentation part      163.7839201 magnetization       0.8881644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62913.97194180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.70515025
  PAW double counting   =     84269.81659672   -91704.24696481
  entropy T*S    EENTRO =        -0.00063291
  eigenvalues    EBANDS =    -21646.17572154
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.84279826 eV

  energy without entropy =     -995.84216535  energy(sigma->0) =     -995.84248181


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




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


    POTLOK:  cpu time      0.4900: real time      0.4914
    SETDIJ:  cpu time      1.7647: real time      1.7693
    TRIAL :  cpu time      1.8050: real time      1.8098
    CORREC:  cpu time      3.0684: real time      3.0766
    CHARGE:  cpu time      0.1387: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.2679: real time      7.2877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3285303E-02  (-0.1622534E-01)
 number of electron     771.0000072 magnetization       2.9943064
 augmentation part      163.7943851 magnetization       0.8856318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62910.77532426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.54810889
  PAW double counting   =     84269.54949610   -91702.83282849
  entropy T*S    EENTRO =        -0.00130675
  eigenvalues    EBANDS =    -21650.36557006
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.84608357 eV

  energy without entropy =     -995.84477682  energy(sigma->0) =     -995.84543019


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




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


    POTLOK:  cpu time      0.4400: real time      0.4410
    SETDIJ:  cpu time      1.7520: real time      1.7565
    TRIAL :  cpu time      1.9002: real time      1.9055
    CORREC:  cpu time      3.1823: real time      3.1907
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.4141: real time      7.4342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1621455E-01  (-0.2703441E-02)
 number of electron     771.0000072 magnetization       2.9935387
 augmentation part      163.7790319 magnetization       0.8866331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62906.77689249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.17259338
  PAW double counting   =     84286.31753701   -91721.60312464
  entropy T*S    EENTRO =        -0.00146214
  eigenvalues    EBANDS =    -21652.00177180
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.86229812 eV

  energy without entropy =     -995.86083598  energy(sigma->0) =     -995.86156705


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




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


    POTLOK:  cpu time      0.4463: real time      0.4476
    SETDIJ:  cpu time      1.7762: real time      1.7807
    TRIAL :  cpu time      1.7987: real time      1.8038
    CORREC:  cpu time      3.1637: real time      3.1721
    CHARGE:  cpu time      0.1406: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      7.3263: real time      7.3463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2684886E-02  (-0.1746465E-02)
 number of electron     771.0000072 magnetization       2.9931097
 augmentation part      163.7694640 magnetization       0.8868224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62906.41785822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.14944834
  PAW double counting   =     84287.52563541   -91722.23804729
  entropy T*S    EENTRO =        -0.00154989
  eigenvalues    EBANDS =    -21652.91336627
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.86498301 eV

  energy without entropy =     -995.86343312  energy(sigma->0) =     -995.86420806


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




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


    POTLOK:  cpu time      0.4368: real time      0.4381
    SETDIJ:  cpu time      1.7865: real time      1.7911
    TRIAL :  cpu time      1.7791: real time      1.7838
    CORREC:  cpu time      3.0855: real time      3.0946
    CHARGE:  cpu time      0.1732: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      7.2624: real time      7.2827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1739390E-02  (-0.1139137E-02)
 number of electron     771.0000072 magnetization       2.9929150
 augmentation part      163.7680947 magnetization       0.8866027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62906.91179033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.17493759
  PAW double counting   =     84287.55898898   -91721.91848990
  entropy T*S    EENTRO =        -0.00159131
  eigenvalues    EBANDS =    -21652.79948600
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.86672240 eV

  energy without entropy =     -995.86513109  energy(sigma->0) =     -995.86592674


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




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


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.8218: real time      1.8266
    TRIAL :  cpu time      1.8282: real time      1.8334
    CORREC:  cpu time      3.0666: real time      3.0748
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.3147: real time      7.3344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1154022E-02  (-0.1407359E-02)
 number of electron     771.0000072 magnetization       2.9929961
 augmentation part      163.7844613 magnetization       0.8860027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62907.35471649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.20106187
  PAW double counting   =     84287.00267406   -91721.29181569
  entropy T*S    EENTRO =        -0.00158265
  eigenvalues    EBANDS =    -21652.45415603
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.86787642 eV

  energy without entropy =     -995.86629377  energy(sigma->0) =     -995.86708510


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




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


    POTLOK:  cpu time      0.4432: real time      0.4443
    SETDIJ:  cpu time      1.7863: real time      1.7910
    TRIAL :  cpu time      1.8009: real time      1.8059
    CORREC:  cpu time      3.2388: real time      3.2474
    CHARGE:  cpu time      0.1401: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.4101: real time      7.4303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1327281E-02  (-0.1073973E-02)
 number of electron     771.0000072 magnetization       2.9931349
 augmentation part      163.8027958 magnetization       0.8860034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62907.87044999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.24470975
  PAW double counting   =     84284.42548018   -91719.21512301
  entropy T*S    EENTRO =        -0.00156327
  eigenvalues    EBANDS =    -21651.48290516
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.86920370 eV

  energy without entropy =     -995.86764043  energy(sigma->0) =     -995.86842207


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




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


    POTLOK:  cpu time      0.4378: real time      0.4391
    SETDIJ:  cpu time      1.7811: real time      1.7858
    TRIAL :  cpu time      1.8812: real time      1.8865
    CORREC:  cpu time      3.1295: real time      3.1379
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.3735: real time      7.3936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1134256E-02  (-0.3842637E-03)
 number of electron     771.0000072 magnetization       2.9931872
 augmentation part      163.8061421 magnetization       0.8866260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62908.38355245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.28762403
  PAW double counting   =     84282.11917244   -91717.48676743
  entropy T*S    EENTRO =        -0.00155651
  eigenvalues    EBANDS =    -21650.43591844
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.87033796 eV

  energy without entropy =     -995.86878144  energy(sigma->0) =     -995.86955970


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




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


    POTLOK:  cpu time      0.4354: real time      0.4364
    SETDIJ:  cpu time      1.7993: real time      1.8040
    TRIAL :  cpu time      1.7774: real time      1.7824
    CORREC:  cpu time      3.0981: real time      3.1064
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.2506: real time      7.2703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3818602E-03  (-0.2954679E-03)
 number of electron     771.0000072 magnetization       2.9932145
 augmentation part      163.8045641 magnetization       0.8873750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62908.43488851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.29371623
  PAW double counting   =     84281.85933112   -91717.28021674
  entropy T*S    EENTRO =        -0.00155530
  eigenvalues    EBANDS =    -21650.33777257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.87071982 eV

  energy without entropy =     -995.86916452  energy(sigma->0) =     -995.86994217


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




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


    POTLOK:  cpu time      0.4523: real time      0.4536
    SETDIJ:  cpu time      1.7981: real time      1.8026
    TRIAL :  cpu time      1.8921: real time      1.8974
    CORREC:  cpu time      3.0918: real time      3.1001
    CHARGE:  cpu time      0.1392: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.3746: real time      7.3948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2797699E-03  (-0.2689214E-03)
 number of electron     771.0000072 magnetization       2.9932083
 augmentation part      163.8014266 magnetization       0.8876599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62908.29644467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.28626251
  PAW double counting   =     84282.21409403   -91717.47510772
  entropy T*S    EENTRO =        -0.00156130
  eigenvalues    EBANDS =    -21650.62891561
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.87099959 eV

  energy without entropy =     -995.86943828  energy(sigma->0) =     -995.87021893


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




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


    POTLOK:  cpu time      0.4342: real time      0.4352
    SETDIJ:  cpu time      1.7756: real time      1.7802
    TRIAL :  cpu time      1.8997: real time      1.9050
    CORREC:  cpu time      3.1655: real time      3.1740
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.4155: real time      7.4355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2448248E-03  (-0.1740551E-03)
 number of electron     771.0000072 magnetization       2.9931817
 augmentation part      163.7992770 magnetization       0.8873435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62908.12668570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.27405278
  PAW double counting   =     84282.96298220   -91718.03291127
  entropy T*S    EENTRO =        -0.00157096
  eigenvalues    EBANDS =    -21650.97778828
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.87124441 eV

  energy without entropy =     -995.86967345  energy(sigma->0) =     -995.87045893


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




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


    POTLOK:  cpu time      0.4446: real time      0.4457
    SETDIJ:  cpu time      1.7781: real time      1.7827
    TRIAL :  cpu time      1.8286: real time      1.8339
    CORREC:  cpu time      3.0927: real time      3.1011
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.2910: real time      7.3110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1587957E-03  (-0.1058136E-03)
 number of electron     771.0000072 magnetization       2.9931655
 augmentation part      163.7985433 magnetization       0.8869453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62907.98794297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.26220430
  PAW double counting   =     84283.78888485   -91718.76214751
  entropy T*S    EENTRO =        -0.00157810
  eigenvalues    EBANDS =    -21651.20149808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.87140321 eV

  energy without entropy =     -995.86982510  energy(sigma->0) =     -995.87061415


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




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4722: real time      0.4736
    SETDIJ:  cpu time      1.7723: real time      1.7769
    TRIAL :  cpu time      1.8128: real time      1.8177
    CORREC:  cpu time      3.0797: real time      3.0879
    CHARGE:  cpu time      0.1388: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.2765: real time      7.2967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9698649E-04  (-0.1399720E-03)
 number of electron     771.0000072 magnetization       2.9931905
 augmentation part      163.8006193 magnetization       0.8870861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62907.84657017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.25108707
  PAW double counting   =     84284.47760674   -91719.43457214
  entropy T*S    EENTRO =        -0.00157745
  eigenvalues    EBANDS =    -21651.34814075
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.87150019 eV

  energy without entropy =     -995.86992275  energy(sigma->0) =     -995.87071147


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4343: real time      0.4353
    SETDIJ:  cpu time      1.8014: real time      1.8061
    TRIAL :  cpu time      1.9200: real time      1.9254
    CORREC:  cpu time      3.1263: real time      3.1346
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.4230: real time      7.4431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9940747E-04  (-0.1155637E-03)
 number of electron     771.0000072 magnetization       2.9932517
 augmentation part      163.8036993 magnetization       0.8871766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62907.73844796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.24290222
  PAW double counting   =     84284.95419070   -91720.05748705
  entropy T*S    EENTRO =        -0.00157442
  eigenvalues    EBANDS =    -21651.30184722
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.87159960 eV

  energy without entropy =     -995.87002518  energy(sigma->0) =     -995.87081239


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




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4352: real time      0.4362
    SETDIJ:  cpu time      1.7872: real time      1.7919
    TRIAL :  cpu time      1.9279: real time      1.9333
    CORREC:  cpu time      3.2406: real time      3.2493
    CHARGE:  cpu time      0.1386: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.5307: real time      7.5513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9939192E-04  (-0.1159160E-03)
 number of electron     771.0000072 magnetization       2.9933241
 augmentation part      163.8044977 magnetization       0.8870693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62907.55412783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.22797393
  PAW double counting   =     84285.87239363   -91721.21855736
  entropy T*S    EENTRO =        -0.00156779
  eigenvalues    EBANDS =    -21651.22847410
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.87169899 eV

  energy without entropy =     -995.87013121  energy(sigma->0) =     -995.87091510


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




--------------------------------------- Iteration      3(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4351: real time      0.4361
    SETDIJ:  cpu time      1.7810: real time      1.7857
    TRIAL :  cpu time      1.8035: real time      1.8086
    CORREC:  cpu time      3.0805: real time      3.0888
    CHARGE:  cpu time      0.1416: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      7.2425: real time      7.2623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1161607E-03  (-0.9190258E-04)
 number of electron     771.0000072 magnetization       2.9934048
 augmentation part      163.8033624 magnetization       0.8869072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62907.41456794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.21688851
  PAW double counting   =     84286.50344091   -91721.95223307
  entropy T*S    EENTRO =        -0.00155764
  eigenvalues    EBANDS =    -21651.25444294
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.87181515 eV

  energy without entropy =     -995.87025751  energy(sigma->0) =     -995.87103633


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




--------------------------------------- Iteration      3(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4946: real time      0.4958
    SETDIJ:  cpu time      1.7696: real time      1.7742
    TRIAL :  cpu time      1.8043: real time      1.8093
    CORREC:  cpu time      3.0667: real time      3.0749
    CHARGE:  cpu time      0.1472: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time      7.2833: real time      7.3030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9082584E-04  (-0.5219061E-04)
 number of electron     771.0000072 magnetization       2.9934821
 augmentation part      163.8015526 magnetization       0.8868405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62907.31895678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.21003555
  PAW double counting   =     84286.81322772   -91722.23416160
  entropy T*S    EENTRO =        -0.00154632
  eigenvalues    EBANDS =    -21651.37116040
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.87190598 eV

  energy without entropy =     -995.87035966  energy(sigma->0) =     -995.87113282


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




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4645: real time      0.4658
    SETDIJ:  cpu time      1.7887: real time      1.7931
    TRIAL :  cpu time      1.8881: real time      1.8934
    CORREC:  cpu time      3.1720: real time      3.1805
    CHARGE:  cpu time      0.1392: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.4540: real time      7.4745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5143230E-04  (-0.4326870E-04)
 number of electron     771.0000072 magnetization       2.9935648
 augmentation part      163.7997243 magnetization       0.8868619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62907.26956111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.20715206
  PAW double counting   =     84286.88342894   -91722.21648811
  entropy T*S    EENTRO =        -0.00153360
  eigenvalues    EBANDS =    -21651.50561004
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.87195741 eV

  energy without entropy =     -995.87042381  energy(sigma->0) =     -995.87119061


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




--------------------------------------- Iteration      3(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4382: real time      0.4392
    SETDIJ:  cpu time      1.7909: real time      1.7956
    TRIAL :  cpu time      1.8677: real time      1.8757
    CORREC:  cpu time      3.1704: real time      3.1816
    CHARGE:  cpu time      0.1434: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.4118: real time      7.4373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4246444E-04  (-0.3082472E-04)
 number of electron     771.0000072 magnetization       2.9935957
 augmentation part      163.7997318 magnetization       0.8869700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62907.23675688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.20595141
  PAW double counting   =     84286.84290693   -91722.07376818
  entropy T*S    EENTRO =        -0.00152900
  eigenvalues    EBANDS =    -21651.63946672
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.87199988 eV

  energy without entropy =     -995.87047087  energy(sigma->0) =     -995.87123537


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




--------------------------------------- Iteration      3(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4337: real time      0.4347
    SETDIJ:  cpu time      1.7759: real time      1.7805
    TRIAL :  cpu time      1.7923: real time      1.7974
    CORREC:  cpu time     12.4637: real time     12.4976
    CHARGE:  cpu time      0.1416: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time     16.6081: real time     16.6533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3190774E-04  (-0.8160131E-05)
 number of electron     771.0000072 magnetization       2.9936976
 augmentation part      163.8002606 magnetization       0.8872721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62907.23657627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.20714023
  PAW double counting   =     84286.68927185   -91721.89999152
  entropy T*S    EENTRO =        -0.00151793
  eigenvalues    EBANDS =    -21651.66101423
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.87203178 eV

  energy without entropy =     -995.87051385  energy(sigma->0) =     -995.87127282


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




--------------------------------------- Iteration      3(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4572
    SETDIJ:  cpu time      1.7973: real time      1.8020
    TRIAL :  cpu time      1.8123: real time      1.8175
    CORREC:  cpu time      3.0553: real time      3.0636
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.2618: real time      7.2818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4927424E-06  (-0.4565206E-04)
 number of electron     771.0000072 magnetization       2.9936845
 augmentation part      163.8004190 magnetization       0.8871828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62907.29647941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.21485661
  PAW double counting   =     84285.95304072   -91721.10492321
  entropy T*S    EENTRO =        -0.00152181
  eigenvalues    EBANDS =    -21651.66767523
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.87203129 eV

  energy without entropy =     -995.87050948  energy(sigma->0) =     -995.87127039


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




--------------------------------------- Iteration      3(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4392: real time      0.4403
    SETDIJ:  cpu time      1.7838: real time      1.7885
    TRIAL :  cpu time      1.8345: real time      1.8397
    CORREC:  cpu time      3.1280: real time      3.1365
    CHARGE:  cpu time      0.1401: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.3270: real time      7.3471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4582392E-04  (-0.1127913E-04)
 number of electron     771.0000072 magnetization       2.9936576
 augmentation part      163.8008362 magnetization       0.8871012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62907.28900014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.21452546
  PAW double counting   =     84285.92156684   -91721.07800813
  entropy T*S    EENTRO =        -0.00152930
  eigenvalues    EBANDS =    -21651.67030650
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.87207711 eV

  energy without entropy =     -995.87054781  energy(sigma->0) =     -995.87131246


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




--------------------------------------- Iteration      3(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4398: real time      0.4411
    SETDIJ:  cpu time      1.7769: real time      1.7816
    TRIAL :  cpu time      1.8408: real time      1.8457
    CORREC:  cpu time      3.1560: real time      3.1648
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.3651: real time      7.3852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1131219E-04  (-0.7057859E-05)
 number of electron     771.0000072 magnetization       2.9936427
 augmentation part      163.8012397 magnetization       0.8870545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62907.31823897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.21557419
  PAW double counting   =     84285.92831790   -91721.11080642
  entropy T*S    EENTRO =        -0.00153521
  eigenvalues    EBANDS =    -21651.61607300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.87208843 eV

  energy without entropy =     -995.87055321  energy(sigma->0) =     -995.87132082


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




--------------------------------------- Iteration      3(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4697: real time      0.4708
    SETDIJ:  cpu time      1.8033: real time      1.8080
    TRIAL :  cpu time      1.7892: real time      1.7943
    CORREC:  cpu time      3.0923: real time      3.1006
    EDDIAG:  cpu time      0.4778: real time      0.4789
    CHARGE:  cpu time      0.1479: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      7.7811: real time      7.8024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7065901E-05  (-0.4882881E-05)
 number of electron     771.0000072 magnetization       2.9936461
 augmentation part      163.8015254 magnetization       0.8870460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.07302965
  Ewald energy   TEWEN  =     -6790.31920409
  -Hartree energ DENC   =    -62907.33239153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.21618126
  PAW double counting   =     84285.91497821   -91721.11848323
  entropy T*S    EENTRO =        -0.00153748
  eigenvalues    EBANDS =    -21651.58151216
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.87209549 eV

  energy without entropy =     -995.87055802  energy(sigma->0) =     -995.87132676


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


  average scaling for gradient   0.2851


 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 -90.3118       2 -54.0119       3 -52.7343       4 -54.7085       5 -54.3941
       6 -50.7062       7 -51.9008       8 -52.7513       9 -50.1092      10-103.8012
      11-104.3447      12-103.9701      13-105.2468      14-105.8918      15-104.9503
      16-105.4073      17-105.7769      18-106.5416      19-105.3077      20-105.3207
      21-105.4259      22-104.0520      23-105.6888      24 -85.0752      25 -85.5168
      26 -84.8330      27 -84.5056      28 -85.2936      29 -84.3430      30 -84.9463
      31 -83.9861      32 -85.3350      33 -86.4045      34 -84.9764      35 -84.1953
      36 -85.9552      37 -86.3128      38-126.4326      39-122.8300      40-125.3144
      41-124.9338      42-125.2081      43-125.8435      44-125.4905      45-123.3131
      46-122.3608      47-124.1740      48-126.4930      49-125.3482      50-124.8156
      51-126.1866      52-125.1267      53-126.1392      54-124.4677      55-124.5798
      56-124.1419      57-122.5991      58-126.1439      59-125.1677      60-125.6753
      61-125.4916      62-124.4702      63-123.7592      64-124.4663      65-124.8419
      66-125.1388      67-125.2080      68-125.6761      69-124.1854      70-127.5564
      71-126.4248      72-122.3958      73-126.5859      74-124.0775      75-123.1155
      76-124.8060      77-125.5913      78-126.8806      79-126.5078      80-122.4194
      81-126.1468      82-124.6741      83-124.4823      84-125.4544      85-124.0907
      86-124.9074      87-124.8846      88-125.3925      89-126.7437      90-124.1705
      91-125.5783      92-125.4898      93-123.0498      94-125.3949      95-124.7299
      96-125.5571      97-123.4667      98-124.1288      99-124.9715     100-125.4142
     101-124.4370     102-125.6365     103-126.4346     104-127.3221     105-122.1788
     106-124.9682     107-126.4194     108-125.1955     109-124.7683
 
 
 
 E-fermi :  -0.8794     XC(G=0):  -6.7834     alpha+bet : -6.1932

 Fermi energy:        -0.8793618137

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.6539      1.00000
      2    -140.3411      1.00000
      3    -139.9574      1.00000
      4    -138.6856      1.00000
      5    -138.6682      1.00000
      6    -137.8334      1.00000
      7    -136.6413      1.00000
      8    -136.0406      1.00000
      9    -118.2430      1.00000
     10    -107.3622      1.00000
     11    -106.7160      1.00000
     12    -106.6019      1.00000
     13    -106.5115      1.00000
     14    -106.2492      1.00000
     15    -106.2293      1.00000
     16    -106.1438      1.00000
     17    -106.1308      1.00000
     18    -106.0727      1.00000
     19    -105.7717      1.00000
     20    -105.1677      1.00000
     21    -104.8752      1.00000
     22    -104.7924      1.00000
     23    -104.6239      1.00000
     24     -94.9446      1.00000
     25     -94.8763      1.00000
     26     -94.7773      1.00000
     27     -94.5660      1.00000
     28     -94.5594      1.00000
     29     -94.5552      1.00000
     30     -94.2004      1.00000
     31     -94.1735      1.00000
     32     -94.1512      1.00000
     33     -92.9651      1.00000
     34     -92.9440      1.00000
     35     -92.8870      1.00000
     36     -92.8795      1.00000
     37     -92.8513      1.00000
     38     -92.8199      1.00000
     39     -92.1302      1.00000
     40     -92.0132      1.00000
     41     -92.0042      1.00000
     42     -90.8669      1.00000
     43     -90.8567      1.00000
     44     -90.8431      1.00000
     45     -90.2621      1.00000
     46     -90.2539      1.00000
     47     -90.2478      1.00000
     48     -74.5192      1.00000
     49     -74.3229      1.00000
     50     -73.3806      1.00000
     51     -67.1561      1.00000
     52     -67.0698      1.00000
     53     -67.0444      1.00000
     54     -66.4671      1.00000
     55     -66.4383      1.00000
     56     -66.4294      1.00000
     57     -66.3531      1.00000
     58     -66.3332      1.00000
     59     -66.3052      1.00000
     60     -66.2604      1.00000
     61     -66.2456      1.00000
     62     -66.2166      1.00000
     63     -66.0292      1.00000
     64     -66.0056      1.00000
     65     -65.9870      1.00000
     66     -65.9552      1.00000
     67     -65.9129      1.00000
     68     -65.9109      1.00000
     69     -65.9082      1.00000
     70     -65.9058      1.00000
     71     -65.8815      1.00000
     72     -65.8664      1.00000
     73     -65.8311      1.00000
     74     -65.8161      1.00000
     75     -65.8094      1.00000
     76     -65.7996      1.00000
     77     -65.7762      1.00000
     78     -65.5206      1.00000
     79     -65.4970      1.00000
     80     -65.4850      1.00000
     81     -64.9498      1.00000
     82     -64.8979      1.00000
     83     -64.8387      1.00000
     84     -64.6487      1.00000
     85     -64.6061      1.00000
     86     -64.5549      1.00000
     87     -64.5541      1.00000
     88     -64.5282      1.00000
     89     -64.4815      1.00000
     90     -64.3957      1.00000
     91     -64.3558      1.00000
     92     -64.3042      1.00000
     93     -26.0945      1.00000
     94     -25.9947      1.00000
     95     -25.1338      1.00000
     96     -24.9706      1.00000
     97     -24.8138      1.00000
     98     -24.6401      1.00000
     99     -24.6176      1.00000
    100     -24.3117      1.00000
    101     -24.1952      1.00000
    102     -24.1098      1.00000
    103     -23.7970      1.00000
    104     -23.7633      1.00000
    105     -23.6887      1.00000
    106     -23.6774      1.00000
    107     -23.5683      1.00000
    108     -23.3973      1.00000
    109     -23.3699      1.00000
    110     -23.2599      1.00000
    111     -23.2255      1.00000
    112     -23.1296      1.00000
    113     -23.0076      1.00000
    114     -22.9478      1.00000
    115     -22.7633      1.00000
    116     -22.6506      1.00000
    117     -22.6114      1.00000
    118     -22.4649      1.00000
    119     -22.3392      1.00000
    120     -22.3367      1.00000
    121     -22.3192      1.00000
    122     -22.2709      1.00000
    123     -22.2468      1.00000
    124     -22.1751      1.00000
    125     -22.0724      1.00000
    126     -21.9801      1.00000
    127     -21.9454      1.00000
    128     -21.9336      1.00000
    129     -21.9104      1.00000
    130     -21.8909      1.00000
    131     -21.7711      1.00000
    132     -21.7205      1.00000
    133     -21.6861      1.00000
    134     -21.6704      1.00000
    135     -21.5820      1.00000
    136     -21.5441      1.00000
    137     -21.4462      1.00000
    138     -21.4388      1.00000
    139     -21.3854      1.00000
    140     -21.3813      1.00000
    141     -21.2392      1.00000
    142     -21.1969      1.00000
    143     -21.1616      1.00000
    144     -21.1540      1.00000
    145     -21.1215      1.00000
    146     -21.0270      1.00000
    147     -21.0166      1.00000
    148     -20.8655      1.00000
    149     -20.8267      1.00000
    150     -20.7750      1.00000
    151     -20.6491      1.00000
    152     -20.6044      1.00000
    153     -20.4026      1.00000
    154     -20.2770      1.00000
    155     -20.2650      1.00000
    156     -19.8337      1.00000
    157     -19.6947      1.00000
    158     -19.5000      1.00000
    159     -19.2205      1.00000
    160     -19.0073      1.00000
    161     -18.8542      1.00000
    162     -18.5548      1.00000
    163     -18.4900      1.00000
    164     -18.3388      1.00000
    165     -14.4914      1.00000
    166     -13.5543      1.00000
    167     -13.2275      1.00000
    168     -12.7519      1.00000
    169     -12.3874      1.00000
    170     -12.2470      1.00000
    171     -12.1624      1.00000
    172     -11.9955      1.00000
    173     -11.8258      1.00000
    174     -11.6210      1.00000
    175     -11.4302      1.00000
    176     -11.3450      1.00000
    177     -11.1734      1.00000
    178     -10.9818      1.00000
    179     -10.9081      1.00000
    180     -10.8224      1.00000
    181     -10.6404      1.00000
    182     -10.6137      1.00000
    183     -10.4760      1.00000
    184     -10.3078      1.00000
    185     -10.1853      1.00000
    186     -10.0471      1.00000
    187      -9.9718      1.00000
    188      -9.8962      1.00000
    189      -9.7743      1.00000
    190      -9.7557      1.00000
    191      -9.6699      1.00000
    192      -9.6260      1.00000
    193      -9.5490      1.00000
    194      -9.4594      1.00000
    195      -9.4039      1.00000
    196      -9.2830      1.00000
    197      -9.1809      1.00000
    198      -9.1250      1.00000
    199      -9.0933      1.00000
    200      -9.0801      1.00000
    201      -9.0149      1.00000
    202      -8.9188      1.00000
    203      -8.7137      1.00000
    204      -8.6793      1.00000
    205      -8.5989      1.00000
    206      -8.5068      1.00000
    207      -8.4755      1.00000
    208      -8.4123      1.00000
    209      -8.4045      1.00000
    210      -8.3370      1.00000
    211      -8.2993      1.00000
    212      -8.2745      1.00000
    213      -8.2322      1.00000
    214      -8.2082      1.00000
    215      -8.1363      1.00000
    216      -8.0368      1.00000
    217      -7.9997      1.00000
    218      -7.9559      1.00000
    219      -7.9063      1.00000
    220      -7.8828      1.00000
    221      -7.8363      1.00000
    222      -7.7969      1.00000
    223      -7.6254      1.00000
    224      -7.6096      1.00000
    225      -7.5589      1.00000
    226      -7.5127      1.00000
    227      -7.3185      1.00000
    228      -7.2848      1.00000
    229      -7.2606      1.00000
    230      -7.1861      1.00000
    231      -7.1603      1.00000
    232      -7.1228      1.00000
    233      -7.1062      1.00000
    234      -7.0168      1.00000
    235      -6.9300      1.00000
    236      -6.8958      1.00000
    237      -6.7894      1.00000
    238      -6.6769      1.00000
    239      -6.6555      1.00000
    240      -6.5914      1.00000
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    252      -6.1423      1.00000
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    255      -6.0806      1.00000
    256      -6.0652      1.00000
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    260      -5.9507      1.00000
    261      -5.8823      1.00000
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    265      -5.7502      1.00000
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    271      -5.5090      1.00000
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    280      -5.2962      1.00000
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    284      -5.1945      1.00000
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    288      -5.1011      1.00000
    289      -5.0813      1.00000
    290      -5.0597      1.00000
    291      -5.0103      1.00000
    292      -4.9914      1.00000
    293      -4.9724      1.00000
    294      -4.9211      1.00000
    295      -4.8990      1.00000
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    300      -4.8092      1.00000
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    304      -4.7304      1.00000
    305      -4.6921      1.00000
    306      -4.6545      1.00000
    307      -4.5967      1.00000
    308      -4.5903      1.00000
    309      -4.5808      1.00000
    310      -4.5265      1.00000
    311      -4.5155      1.00000
    312      -4.4553      1.00000
    313      -4.4336      1.00000
    314      -4.4027      1.00000
    315      -4.3889      1.00000
    316      -4.3651      1.00000
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    318      -4.2975      1.00000
    319      -4.2766      1.00000
    320      -4.2398      1.00000
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    387      -0.9764      0.99682
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    390       3.4731      0.00000
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    474       8.4002      0.00000
    475       8.4146      0.00000
    476       8.4584      0.00000
    477       8.5531      0.00000
    478       8.5666      0.00000
    479       8.5932      0.00000
    480       8.6446      0.00000
    481       8.6849      0.00000
    482       8.7096      0.00000
    483       8.7322      0.00000
    484       8.7687      0.00000
    485       8.7755      0.00000
    486       8.8209      0.00000
    487       8.8319      0.00000
    488       8.9111      0.00000
    489       8.9162      0.00000
    490       8.9220      0.00000
    491       8.9249      0.00000
    492       9.0534      0.00000
    493       9.0663      0.00000
    494       9.1060      0.00000
    495       9.1536      0.00000
    496       9.1689      0.00000
    497       9.1727      0.00000
    498       9.1800      0.00000
    499       9.1986      0.00000
    500       9.2080      0.00000
    501       9.2315      0.00000
    502       9.2467      0.00000
    503       9.3232      0.00000
    504       9.3896      0.00000
    505       9.4492      0.00000
    506       9.4529      0.00000
    507       9.4941      0.00000
    508       9.5036      0.00000
    509       9.5060      0.00000
    510       9.5245      0.00000
    511       9.5551      0.00000
    512       9.5552      0.00000
    513       9.5656      0.00000
    514       9.6672      0.00000
    515       9.6753      0.00000
    516       9.6840      0.00000
    517       9.6920      0.00000
    518       9.7183      0.00000
    519       9.7450      0.00000
    520       9.7736      0.00000
 Fermi energy:        -0.8793618137

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.6539      1.00000
      2    -140.3409      1.00000
      3    -139.9574      1.00000
      4    -138.6855      1.00000
      5    -138.6682      1.00000
      6    -137.8336      1.00000
      7    -136.6413      1.00000
      8    -136.0406      1.00000
      9    -117.3013      1.00000
     10    -107.3622      1.00000
     11    -106.7159      1.00000
     12    -106.6019      1.00000
     13    -106.5109      1.00000
     14    -106.2492      1.00000
     15    -106.2293      1.00000
     16    -106.1434      1.00000
     17    -106.1308      1.00000
     18    -106.0727      1.00000
     19    -105.7717      1.00000
     20    -105.1677      1.00000
     21    -104.8752      1.00000
     22    -104.7924      1.00000
     23    -104.6239      1.00000
     24     -94.9447      1.00000
     25     -94.8763      1.00000
     26     -94.7773      1.00000
     27     -94.5659      1.00000
     28     -94.5593      1.00000
     29     -94.5552      1.00000
     30     -94.2004      1.00000
     31     -94.1736      1.00000
     32     -94.1512      1.00000
     33     -92.9652      1.00000
     34     -92.9440      1.00000
     35     -92.8870      1.00000
     36     -92.8795      1.00000
     37     -92.8513      1.00000
     38     -92.8200      1.00000
     39     -92.1303      1.00000
     40     -92.0131      1.00000
     41     -92.0042      1.00000
     42     -90.8669      1.00000
     43     -90.8567      1.00000
     44     -90.8431      1.00000
     45     -90.2621      1.00000
     46     -90.2539      1.00000
     47     -90.2478      1.00000
     48     -73.2236      1.00000
     49     -73.1984      1.00000
     50     -73.0760      1.00000
     51     -67.1561      1.00000
     52     -67.0698      1.00000
     53     -67.0444      1.00000
     54     -66.4670      1.00000
     55     -66.4381      1.00000
     56     -66.4292      1.00000
     57     -66.3531      1.00000
     58     -66.3332      1.00000
     59     -66.3052      1.00000
     60     -66.2592      1.00000
     61     -66.2446      1.00000
     62     -66.2155      1.00000
     63     -66.0292      1.00000
     64     -66.0056      1.00000
     65     -65.9870      1.00000
     66     -65.9552      1.00000
     67     -65.9129      1.00000
     68     -65.9109      1.00000
     69     -65.9082      1.00000
     70     -65.9050      1.00000
     71     -65.8809      1.00000
     72     -65.8664      1.00000
     73     -65.8305      1.00000
     74     -65.8161      1.00000
     75     -65.8094      1.00000
     76     -65.7996      1.00000
     77     -65.7762      1.00000
     78     -65.5206      1.00000
     79     -65.4970      1.00000
     80     -65.4850      1.00000
     81     -64.9498      1.00000
     82     -64.8980      1.00000
     83     -64.8388      1.00000
     84     -64.6487      1.00000
     85     -64.6061      1.00000
     86     -64.5549      1.00000
     87     -64.5541      1.00000
     88     -64.5282      1.00000
     89     -64.4815      1.00000
     90     -64.3957      1.00000
     91     -64.3558      1.00000
     92     -64.3042      1.00000
     93     -26.0945      1.00000
     94     -25.9947      1.00000
     95     -25.1285      1.00000
     96     -24.9705      1.00000
     97     -24.7923      1.00000
     98     -24.6380      1.00000
     99     -24.6123      1.00000
    100     -24.3117      1.00000
    101     -24.1945      1.00000
    102     -24.0758      1.00000
    103     -23.7879      1.00000
    104     -23.7598      1.00000
    105     -23.6883      1.00000
    106     -23.6725      1.00000
    107     -23.5667      1.00000
    108     -23.3972      1.00000
    109     -23.3694      1.00000
    110     -23.2551      1.00000
    111     -23.2174      1.00000
    112     -23.1296      1.00000
    113     -23.0073      1.00000
    114     -22.9470      1.00000
    115     -22.7583      1.00000
    116     -22.6482      1.00000
    117     -22.6058      1.00000
    118     -22.4285      1.00000
    119     -22.3389      1.00000
    120     -22.3365      1.00000
    121     -22.3172      1.00000
    122     -22.2705      1.00000
    123     -22.2379      1.00000
    124     -22.1747      1.00000
    125     -22.0594      1.00000
    126     -21.9710      1.00000
    127     -21.9388      1.00000
    128     -21.9168      1.00000
    129     -21.8655      1.00000
    130     -21.8123      1.00000
    131     -21.7181      1.00000
    132     -21.7036      1.00000
    133     -21.6799      1.00000
    134     -21.6686      1.00000
    135     -21.5815      1.00000
    136     -21.5434      1.00000
    137     -21.4452      1.00000
    138     -21.4348      1.00000
    139     -21.3845      1.00000
    140     -21.2289      1.00000
    141     -21.1940      1.00000
    142     -21.1529      1.00000
    143     -21.1210      1.00000
    144     -21.1003      1.00000
    145     -21.0268      1.00000
    146     -21.0162      1.00000
    147     -20.8654      1.00000
    148     -20.8267      1.00000
    149     -20.7750      1.00000
    150     -20.6491      1.00000
    151     -20.6040      1.00000
    152     -20.4026      1.00000
    153     -20.2759      1.00000
    154     -20.2650      1.00000
    155     -19.8332      1.00000
    156     -19.6935      1.00000
    157     -19.4998      1.00000
    158     -19.2191      1.00000
    159     -19.0060      1.00000
    160     -18.8540      1.00000
    161     -18.5532      1.00000
    162     -18.4888      1.00000
    163     -18.3365      1.00000
    164     -16.3244      1.00000
    165     -14.4914      1.00000
    166     -13.5410      1.00000
    167     -13.2273      1.00000
    168     -12.7509      1.00000
    169     -12.3405      1.00000
    170     -12.2432      1.00000
    171     -12.1570      1.00000
    172     -11.9833      1.00000
    173     -11.8237      1.00000
    174     -11.6195      1.00000
    175     -11.4295      1.00000
    176     -11.3449      1.00000
    177     -11.1715      1.00000
    178     -10.9735      1.00000
    179     -10.9050      1.00000
    180     -10.8122      1.00000
    181     -10.6331      1.00000
    182     -10.6123      1.00000
    183     -10.4659      1.00000
    184     -10.3065      1.00000
    185     -10.1785      1.00000
    186     -10.0426      1.00000
    187      -9.9668      1.00000
    188      -9.8752      1.00000
    189      -9.7693      1.00000
    190      -9.7404      1.00000
    191      -9.6501      1.00000
    192      -9.6229      1.00000
    193      -9.5400      1.00000
    194      -9.4563      1.00000
    195      -9.3861      1.00000
    196      -9.2745      1.00000
    197      -9.1778      1.00000
    198      -9.1182      1.00000
    199      -9.0797      1.00000
    200      -9.0684      1.00000
    201      -9.0097      1.00000
    202      -8.9099      1.00000
    203      -8.6789      1.00000
    204      -8.6734      1.00000
    205      -8.5791      1.00000
    206      -8.4587      1.00000
    207      -8.4365      1.00000
    208      -8.3971      1.00000
    209      -8.3740      1.00000
    210      -8.3180      1.00000
    211      -8.2883      1.00000
    212      -8.2548      1.00000
    213      -8.2129      1.00000
    214      -8.1905      1.00000
    215      -8.1303      1.00000
    216      -8.0305      1.00000
    217      -7.9859      1.00000
    218      -7.9369      1.00000
    219      -7.8988      1.00000
    220      -7.8820      1.00000
    221      -7.8194      1.00000
    222      -7.7782      1.00000
    223      -7.6215      1.00000
    224      -7.6086      1.00000
    225      -7.5584      1.00000
    226      -7.5103      1.00000
    227      -7.3147      1.00000
    228      -7.2834      1.00000
    229      -7.2516      1.00000
    230      -7.1852      1.00000
    231      -7.1518      1.00000
    232      -7.1216      1.00000
    233      -7.0970      1.00000
    234      -7.0114      1.00000
    235      -6.9215      1.00000
    236      -6.8952      1.00000
    237      -6.6852      1.00000
    238      -6.6703      1.00000
    239      -6.6193      1.00000
    240      -6.5820      1.00000
    241      -6.5662      1.00000
    242      -6.5449      1.00000
    243      -6.5317      1.00000
    244      -6.4800      1.00000
    245      -6.4233      1.00000
    246      -6.3995      1.00000
    247      -6.3541      1.00000
    248      -6.3104      1.00000
    249      -6.2862      1.00000
    250      -6.2119      1.00000
    251      -6.1837      1.00000
    252      -6.1241      1.00000
    253      -6.1073      1.00000
    254      -6.0513      1.00000
    255      -6.0363      1.00000
    256      -6.0129      1.00000
    257      -5.9714      1.00000
    258      -5.9473      1.00000
    259      -5.8763      1.00000
    260      -5.8670      1.00000
    261      -5.8442      1.00000
    262      -5.7987      1.00000
    263      -5.7293      1.00000
    264      -5.7095      1.00000
    265      -5.6632      1.00000
    266      -5.5742      1.00000
    267      -5.5633      1.00000
    268      -5.5468      1.00000
    269      -5.4696      1.00000
    270      -5.4399      1.00000
    271      -5.4173      1.00000
    272      -5.4062      1.00000
    273      -5.3858      1.00000
    274      -5.3755      1.00000
    275      -5.3653      1.00000
    276      -5.3008      1.00000
    277      -5.2925      1.00000
    278      -5.2682      1.00000
    279      -5.2356      1.00000
    280      -5.1999      1.00000
    281      -5.1769      1.00000
    282      -5.1463      1.00000
    283      -5.1209      1.00000
    284      -5.1195      1.00000
    285      -5.0924      1.00000
    286      -5.0715      1.00000
    287      -5.0462      1.00000
    288      -5.0105      1.00000
    289      -4.9978      1.00000
    290      -4.9670      1.00000
    291      -4.9317      1.00000
    292      -4.9157      1.00000
    293      -4.8927      1.00000
    294      -4.8488      1.00000
    295      -4.8400      1.00000
    296      -4.8156      1.00000
    297      -4.8082      1.00000
    298      -4.7853      1.00000
    299      -4.7726      1.00000
    300      -4.7570      1.00000
    301      -4.7225      1.00000
    302      -4.7201      1.00000
    303      -4.6800      1.00000
    304      -4.6420      1.00000
    305      -4.5856      1.00000
    306      -4.5752      1.00000
    307      -4.5551      1.00000
    308      -4.5152      1.00000
    309      -4.4932      1.00000
    310      -4.4427      1.00000
    311      -4.4070      1.00000
    312      -4.3909      1.00000
    313      -4.3481      1.00000
    314      -4.3361      1.00000
    315      -4.3143      1.00000
    316      -4.2699      1.00000
    317      -4.2401      1.00000
    318      -4.2207      1.00000
    319      -4.1974      1.00000
    320      -4.1829      1.00000
    321      -4.1579      1.00000
    322      -4.1292      1.00000
    323      -4.0831      1.00000
    324      -4.0607      1.00000
    325      -4.0195      1.00000
    326      -4.0131      1.00000
    327      -3.9811      1.00000
    328      -3.9404      1.00000
    329      -3.9302      1.00000
    330      -3.9171      1.00000
    331      -3.8518      1.00000
    332      -3.8442      1.00000
    333      -3.8115      1.00000
    334      -3.7777      1.00000
    335      -3.7636      1.00000
    336      -3.7183      1.00000
    337      -3.6872      1.00000
    338      -3.6574      1.00000
    339      -3.5955      1.00000
    340      -3.5742      1.00000
    341      -3.5616      1.00000
    342      -3.5400      1.00000
    343      -3.5134      1.00000
    344      -3.4673      1.00000
    345      -3.4103      1.00000
    346      -3.3970      1.00000
    347      -3.3698      1.00000
    348      -3.3407      1.00000
    349      -3.3016      1.00000
    350      -3.2332      1.00000
    351      -3.1939      1.00000
    352      -3.1668      1.00000
    353      -3.1495      1.00000
    354      -3.1096      1.00000
    355      -3.0861      1.00000
    356      -3.0536      1.00000
    357      -2.9890      1.00000
    358      -2.9727      1.00000
    359      -2.9600      1.00000
    360      -2.9142      1.00000
    361      -2.9030      1.00000
    362      -2.8480      1.00000
    363      -2.8229      1.00000
    364      -2.7673      1.00000
    365      -2.7471      1.00000
    366      -2.7152      1.00000
    367      -2.6889      1.00000
    368      -2.6658      1.00000
    369      -2.6172      1.00000
    370      -2.5528      1.00000
    371      -2.5236      1.00000
    372      -2.4742      1.00000
    373      -2.4454      1.00000
    374      -2.4150      1.00000
    375      -2.3568      1.00000
    376      -2.1775      1.00000
    377      -2.1263      1.00000
    378      -2.0286      1.00000
    379      -1.7502      1.00000
    380      -1.6467      1.00000
    381      -1.6182      1.00000
    382      -1.2892      1.00000
    383      -1.1346      1.00000
    384      -0.9721      0.99559
    385      -0.7932      0.00759
    386       0.0114      0.00000
    387       0.0351      0.00000
    388       0.5405      0.00000
    389       2.8073      0.00000
    390       3.5066      0.00000
    391       3.6820      0.00000
    392       4.0165      0.00000
    393       4.3414      0.00000
    394       4.6897      0.00000
    395       4.7150      0.00000
    396       4.8856      0.00000
    397       5.0401      0.00000
    398       5.1320      0.00000
    399       5.1762      0.00000
    400       5.2668      0.00000
    401       5.3770      0.00000
    402       5.4155      0.00000
    403       5.5893      0.00000
    404       5.6516      0.00000
    405       5.7117      0.00000
    406       5.7959      0.00000
    407       5.8150      0.00000
    408       5.8583      0.00000
    409       5.8758      0.00000
    410       5.9557      0.00000
    411       5.9981      0.00000
    412       6.0598      0.00000
    413       6.1445      0.00000
    414       6.1884      0.00000
    415       6.2037      0.00000
    416       6.2619      0.00000
    417       6.2773      0.00000
    418       6.3899      0.00000
    419       6.4223      0.00000
    420       6.4676      0.00000
    421       6.5012      0.00000
    422       6.5789      0.00000
    423       6.6102      0.00000
    424       6.6518      0.00000
    425       6.6830      0.00000
    426       6.7107      0.00000
    427       6.8150      0.00000
    428       6.8785      0.00000
    429       6.9096      0.00000
    430       6.9600      0.00000
    431       6.9603      0.00000
    432       7.0228      0.00000
    433       7.0979      0.00000
    434       7.1129      0.00000
    435       7.1258      0.00000
    436       7.1541      0.00000
    437       7.1605      0.00000
    438       7.2190      0.00000
    439       7.2256      0.00000
    440       7.4162      0.00000
    441       7.4362      0.00000
    442       7.4658      0.00000
    443       7.4860      0.00000
    444       7.4882      0.00000
    445       7.4958      0.00000
    446       7.5874      0.00000
    447       7.5909      0.00000
    448       7.6000      0.00000
    449       7.6902      0.00000
    450       7.7331      0.00000
    451       7.7524      0.00000
    452       7.7768      0.00000
    453       7.7918      0.00000
    454       7.8012      0.00000
    455       7.8112      0.00000
    456       7.8127      0.00000
    457       7.8355      0.00000
    458       7.8490      0.00000
    459       7.9013      0.00000
    460       7.9552      0.00000
    461       7.9719      0.00000
    462       7.9944      0.00000
    463       8.0314      0.00000
    464       8.0353      0.00000
    465       8.0829      0.00000
    466       8.1138      0.00000
    467       8.1471      0.00000
    468       8.1522      0.00000
    469       8.1774      0.00000
    470       8.1942      0.00000
    471       8.3405      0.00000
    472       8.3430      0.00000
    473       8.3531      0.00000
    474       8.3871      0.00000
    475       8.3986      0.00000
    476       8.4236      0.00000
    477       8.4466      0.00000
    478       8.5787      0.00000
    479       8.6083      0.00000
    480       8.6172      0.00000
    481       8.6586      0.00000
    482       8.6709      0.00000
    483       8.7264      0.00000
    484       8.7491      0.00000
    485       8.7893      0.00000
    486       8.8069      0.00000
    487       8.8162      0.00000
    488       8.8795      0.00000
    489       8.9526      0.00000
    490       9.0286      0.00000
    491       9.0766      0.00000
    492       9.0840      0.00000
    493       9.0923      0.00000
    494       9.1031      0.00000
    495       9.1122      0.00000
    496       9.1527      0.00000
    497       9.1811      0.00000
    498       9.2242      0.00000
    499       9.2433      0.00000
    500       9.2636      0.00000
    501       9.3349      0.00000
    502       9.3768      0.00000
    503       9.3774      0.00000
    504       9.4690      0.00000
    505       9.4746      0.00000
    506       9.4999      0.00000
    507       9.5051      0.00000
    508       9.5462      0.00000
    509       9.5567      0.00000
    510       9.5623      0.00000
    511       9.5761      0.00000
    512       9.6341      0.00000
    513       9.6839      0.00000
    514       9.6982      0.00000
    515       9.6996      0.00000
    516       9.7051      0.00000
    517       9.7531      0.00000
    518       9.7785      0.00000
    519       9.7892      0.00000
    520      10.7644      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
-79.611  16.932 -16.817   0.048   0.120  -0.135   0.040   0.101
 16.932   3.716  -6.531  -0.010  -0.021   0.010  -0.008  -0.018
-16.817  -6.531  15.580   0.025   0.049  -0.036   0.025   0.042
  0.048  -0.010   0.025 -75.889  -0.337  -0.082 -66.125  -0.281
  0.120  -0.021   0.049  -0.337 -76.146   0.176  -0.281 -66.336
 -0.135   0.010  -0.036  -0.082   0.176 -76.388  -0.072   0.144
  0.040  -0.008   0.025 -66.125  -0.281  -0.072 -57.670  -0.235
  0.101  -0.018   0.042  -0.281 -66.336   0.144  -0.235 -57.844
 -0.117   0.006  -0.026  -0.072   0.144 -66.542  -0.063   0.118
  0.019  -0.010   0.042   6.857  -0.199  -0.020   3.560  -0.184
  0.058  -0.020   0.047  -0.199   6.681   0.123  -0.184   3.395
 -0.037   0.038  -0.036  -0.020   0.123   6.578  -0.017   0.113
 -0.089   0.008   0.019  -0.084   0.001   0.038  -0.077  -0.001
 -0.356   0.086  -0.075   0.063   0.023   0.001   0.053   0.020
 -0.003   0.010  -0.017  -0.015   0.075   0.043  -0.010   0.067
  0.185  -0.053   0.087   0.001  -0.100   0.095  -0.001  -0.091
 -0.265   0.060  -0.062  -0.010   0.016  -0.091  -0.010   0.011
  0.075   0.001  -0.001   0.043  -0.010  -0.049   0.038  -0.007
  0.374  -0.050  -0.072  -0.050  -0.011  -0.010  -0.041  -0.009
  0.019  -0.007  -0.025   0.021  -0.041  -0.031   0.015  -0.036
 -0.197   0.041   0.020  -0.010   0.057  -0.101  -0.007   0.050
  0.265  -0.038  -0.025  -0.001  -0.025   0.067  -0.002  -0.020
 -0.055  -0.006  -0.023  -0.002   0.014   0.056   0.008   0.014
 -0.357  -0.029  -0.052   0.038   0.002   0.014   0.031  -0.001
 -0.032  -0.008   0.005  -0.027   0.012   0.016  -0.024   0.003
  0.193  -0.001   0.025   0.014  -0.014   0.103   0.014  -0.002
 -0.243  -0.009  -0.053   0.007   0.032  -0.040   0.010   0.030
 -0.008  -0.001   0.028  -0.015  -0.016  -0.004  -0.015  -0.013
 -0.008   0.001   0.027  -0.012  -0.013  -0.030  -0.008  -0.011
  0.006  -0.001  -0.021   0.009   0.003   0.000   0.006  -0.002
  0.012   0.001  -0.036   0.015   0.023   0.004   0.015   0.018
 -0.006   0.000   0.015   0.000   0.001  -0.016   0.000   0.004
 -0.008  -0.001   0.030  -0.009  -0.025   0.006  -0.003  -0.023
  0.006   0.001  -0.016   0.019   0.008   0.005   0.015   0.006
  0.000   0.012  -0.005   0.140   0.087   0.012   0.114   0.074
  0.004   0.008   0.005   0.005   0.054   0.237   0.008   0.046
 -0.007  -0.008   0.006  -0.005   0.080   0.001  -0.008   0.060
 -0.008  -0.016   0.008  -0.136  -0.091   0.016  -0.110  -0.081
  0.012   0.005  -0.000   0.001  -0.090   0.096   0.000  -0.071
 -0.001   0.014  -0.013  -0.024   0.183  -0.087  -0.014   0.152
 -0.007  -0.009   0.007  -0.075  -0.038   0.028  -0.066  -0.032
 pseudopotential strength for first ion, spin component:           2
-79.564  16.747 -16.683   0.002   0.049  -0.127   0.001   0.044
 16.747   3.720  -6.571   0.011   0.009   0.008   0.013   0.011
-16.683  -6.571  15.565  -0.017  -0.012  -0.031  -0.007  -0.008
  0.002   0.011  -0.017 -75.483  -0.007  -0.014 -65.778   0.004
  0.049   0.009  -0.012  -0.007 -75.447   0.012   0.004 -65.740
 -0.127   0.008  -0.031  -0.014   0.012 -75.487  -0.009   0.011
  0.001   0.013  -0.007 -65.778   0.004  -0.009 -57.373   0.011
  0.044   0.011  -0.008   0.004 -65.740   0.011   0.011 -57.337
 -0.112   0.006  -0.014  -0.009   0.011 -65.774  -0.004   0.011
 -0.044  -0.019   0.056   7.149  -0.085  -0.051   3.809  -0.093
 -0.034  -0.031   0.066  -0.085   7.118  -0.021  -0.093   3.768
 -0.032   0.033  -0.021  -0.051  -0.021   7.081  -0.050  -0.018
 -0.011   0.024  -0.029  -0.100  -0.011  -0.037  -0.087  -0.009
  0.014   0.037  -0.036   0.039   0.007  -0.011   0.037   0.010
  0.027   0.000  -0.001   0.012   0.073   0.047   0.009   0.067
  0.004   0.015  -0.024  -0.011  -0.087  -0.022  -0.009  -0.077
  0.010   0.012  -0.009  -0.023  -0.030  -0.069  -0.021  -0.025
  0.039  -0.011  -0.024   0.064   0.007   0.046   0.057   0.007
  0.077  -0.032  -0.190  -0.016   0.012   0.007  -0.011   0.012
 -0.009  -0.004  -0.042  -0.014  -0.033  -0.036  -0.015  -0.026
 -0.006   0.006   0.067   0.007   0.045   0.043   0.007   0.042
  0.029  -0.015  -0.092   0.010   0.029   0.043   0.005   0.024
 -0.072  -0.022   0.035  -0.034  -0.001  -0.066  -0.024  -0.002
 -0.141  -0.048   0.080  -0.011  -0.029  -0.001  -0.016  -0.032
  0.000  -0.005   0.007   0.024  -0.008   0.028   0.023  -0.016
 -0.016  -0.012   0.002  -0.001  -0.005  -0.079  -0.002   0.002
 -0.057  -0.019   0.044   0.005  -0.034  -0.019   0.009  -0.030
 -0.001   0.003   0.000   0.028   0.048  -0.002   0.017   0.037
 -0.003   0.004   0.016   0.036   0.012   0.089   0.034   0.010
  0.004  -0.002  -0.016  -0.004   0.001  -0.002  -0.005  -0.006
  0.005  -0.003  -0.010  -0.040  -0.040  -0.021  -0.026  -0.033
 -0.006   0.001   0.021  -0.002  -0.008   0.070  -0.002   0.001
 -0.001   0.004  -0.002   0.027   0.058  -0.008   0.027   0.041
  0.003  -0.001  -0.006  -0.027  -0.018  -0.030  -0.023  -0.014
  0.010  -0.010   0.021  -0.066  -0.164   0.030  -0.063  -0.147
  0.012  -0.002  -0.012  -0.130  -0.023  -0.246  -0.119  -0.025
 -0.006  -0.000  -0.010   0.026   0.070   0.000   0.024   0.056
 -0.017   0.006  -0.019   0.088   0.150   0.072   0.086   0.133
  0.011   0.008  -0.015   0.000   0.021  -0.237   0.001   0.016
  0.010  -0.014   0.033  -0.154  -0.171   0.032  -0.131  -0.158
 -0.010   0.000  -0.005   0.068   0.066   0.126   0.067   0.059
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.010   0.005  -0.000  -0.000  -0.004   0.000   0.000   0.004  -0.000  -0.001   0.001  -0.000  -0.002  -0.000   0.001
 -0.010   1.160   0.001   0.218   0.181  -0.189  -0.235  -0.196   0.208   0.006   0.006  -0.008  -0.077  -0.206  -0.039  -0.037
  0.005   0.001   0.000  -0.000  -0.001   0.003  -0.000   0.000  -0.003   0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
 -0.000   0.218  -0.000   2.958   0.940  -0.163  -1.019  -1.009   0.180   0.031   0.026  -0.005  -0.173   0.062   0.010  -0.011
 -0.000   0.181  -0.001   0.940   4.046  -0.786  -1.009  -2.190   0.852   0.026   0.062  -0.023  -0.032   0.090   0.177  -0.184
 -0.004  -0.189   0.003  -0.163  -0.786   4.049   0.179   0.852  -2.191  -0.005  -0.023   0.064   0.116   0.002   0.000   0.175
  0.000  -0.235  -0.000  -1.019  -1.009   0.179   1.085   1.081  -0.198  -0.029  -0.028   0.005   0.189  -0.068  -0.011   0.013
  0.000  -0.196   0.000  -1.009  -2.190   0.852   1.081   2.344  -0.922  -0.028  -0.062   0.025   0.036  -0.099  -0.193   0.202
  0.004   0.208  -0.003   0.180   0.852  -2.191  -0.198  -0.922   2.343   0.005   0.025  -0.064  -0.125  -0.002  -0.001  -0.189
 -0.000   0.006   0.000   0.031   0.026  -0.005  -0.029  -0.028   0.005   0.001   0.001  -0.000  -0.005   0.001   0.001  -0.001
 -0.001   0.006  -0.000   0.026   0.062  -0.023  -0.028  -0.062   0.025   0.001   0.002  -0.001  -0.002   0.003   0.006  -0.006
  0.001  -0.008   0.000  -0.005  -0.023   0.064   0.005   0.025  -0.064  -0.000  -0.001   0.002   0.002  -0.000  -0.001   0.003
 -0.000  -0.077  -0.001  -0.173  -0.032   0.116   0.189   0.036  -0.125  -0.005  -0.002   0.002   1.856  -0.013   0.030  -0.223
 -0.002  -0.206   0.001   0.062   0.090   0.002  -0.068  -0.099  -0.002   0.001   0.003  -0.000  -0.013   1.989  -0.007  -0.024
 -0.000  -0.039   0.001   0.010   0.177   0.000  -0.011  -0.193  -0.001   0.001   0.006  -0.001   0.030  -0.007   1.999   0.067
  0.001  -0.037  -0.001  -0.011  -0.184   0.175   0.013   0.202  -0.189  -0.001  -0.006   0.003  -0.223  -0.024   0.067   1.675
 -0.001  -0.072   0.001  -0.083  -0.038  -0.111   0.090   0.042   0.122  -0.002  -0.002  -0.003   0.030  -0.002  -0.007   0.060
 -0.001  -0.016   0.000   0.060   0.035   0.074  -0.065  -0.038  -0.081   0.002   0.001   0.002  -0.023  -0.007  -0.001   0.026
 -0.002   0.083   0.000  -0.011  -0.032   0.029   0.013   0.035  -0.031  -0.000  -0.001   0.001  -0.007  -0.036   0.002  -0.007
 -0.000   0.026   0.000  -0.038  -0.085   0.004   0.042   0.093  -0.004  -0.001  -0.002   0.000  -0.001   0.003  -0.042  -0.015
  0.000  -0.067   0.000   0.036   0.063   0.094  -0.039  -0.068  -0.103   0.001   0.002   0.003   0.025  -0.008  -0.014  -0.002
 -0.001   0.042   0.000   0.034   0.046   0.002  -0.037  -0.051  -0.002   0.001   0.001  -0.000  -0.004   0.007   0.004  -0.012
 -0.000  -0.002   0.000   0.008   0.005   0.008  -0.008  -0.005  -0.010   0.000   0.000   0.000   0.005  -0.001  -0.000   0.003
  0.000   0.010   0.000  -0.002  -0.004   0.005   0.001   0.004  -0.005  -0.000  -0.000   0.000  -0.001   0.004   0.001  -0.001
  0.000   0.003   0.000  -0.005  -0.010   0.000   0.005   0.011  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.004  -0.002
 -0.000  -0.007  -0.000   0.005   0.009   0.010  -0.006  -0.009  -0.011   0.000   0.000   0.000   0.003  -0.001  -0.002   0.009
  0.000   0.005   0.000   0.004   0.005   0.002  -0.004  -0.006  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.002
  0.001  -0.021  -0.000  -0.039  -0.040  -0.001   0.032   0.040  -0.001  -0.001  -0.001   0.000   0.005  -0.004   0.002  -0.000
  0.001  -0.013  -0.000   0.019   0.043  -0.098  -0.018  -0.050   0.090   0.000   0.001  -0.002  -0.010   0.006   0.001  -0.011
 -0.001   0.014   0.000  -0.033  -0.073   0.024   0.033   0.066  -0.026  -0.001  -0.002   0.001   0.000  -0.003  -0.004   0.001
 -0.002   0.026   0.000   0.033   0.012  -0.002  -0.025  -0.013  -0.001   0.001   0.000  -0.000  -0.003   0.006  -0.006  -0.004
  0.001  -0.006  -0.000   0.026   0.073  -0.051  -0.028  -0.072   0.051   0.001   0.002  -0.001   0.001   0.000   0.010  -0.005
  0.001  -0.024  -0.000   0.003  -0.045   0.027   0.006   0.038  -0.024  -0.000  -0.001   0.001  -0.001   0.002  -0.001   0.008
 -0.001   0.009   0.000   0.001  -0.001  -0.011   0.002   0.002   0.006  -0.000  -0.000  -0.000   0.005  -0.002   0.000  -0.001
  0.000  -0.001  -0.000  -0.006  -0.003  -0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.003   0.002  -0.011  -0.001  -0.003   0.006   0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 -0.000   0.001   0.000  -0.003  -0.009   0.002   0.002   0.004  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000
 -0.000   0.001   0.000   0.005   0.001  -0.001  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
  0.000  -0.000  -0.000   0.002   0.007  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.001   0.000   0.004  -0.006   0.004   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000
 -0.000   0.001  -0.000   0.001   0.000  -0.004  -0.000  -0.000   0.001   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  -0.001  -0.002  -0.001   0.002   0.002   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001   0.095  -0.001  -0.058  -0.039  -0.209   0.065   0.045   0.228  -0.002  -0.001  -0.007   0.127   0.032  -0.027   0.185
  0.000  -0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.001  -0.058  -0.000   0.008  -0.004   0.060  -0.005   0.005  -0.068   0.001   0.000   0.002  -0.049  -0.015   0.026  -0.051
 -0.002  -0.039  -0.000  -0.004  -0.001   0.027   0.005   0.009  -0.036   0.000   0.001   0.000  -0.012  -0.008  -0.001  -0.014
 -0.001  -0.209   0.001   0.060   0.027   0.381  -0.067  -0.035  -0.405   0.002  -0.000   0.014  -0.246  -0.049   0.053  -0.362
  0.002   0.065  -0.000  -0.005   0.005  -0.067   0.001  -0.007   0.076  -0.000  -0.000  -0.002   0.053   0.017  -0.028   0.055
  0.002   0.045  -0.000   0.005   0.009  -0.035  -0.007  -0.018   0.045  -0.000  -0.000  -0.001   0.013   0.009   0.002   0.015
  0.001   0.228  -0.001  -0.068  -0.036  -0.405   0.076   0.045   0.430  -0.002  -0.001  -0.014   0.268   0.053  -0.058   0.394
 -0.000  -0.002   0.000   0.001   0.000   0.002  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.007   0.000   0.002   0.000   0.014  -0.002  -0.001  -0.014   0.000   0.000   0.000  -0.009  -0.002   0.002  -0.013
  0.001   0.127  -0.001  -0.049  -0.012  -0.246   0.053   0.013   0.268  -0.002  -0.000  -0.009   0.147   0.032  -0.030   0.219
  0.000   0.032  -0.000  -0.015  -0.008  -0.049   0.017   0.009   0.053  -0.001  -0.000  -0.002   0.032   0.009  -0.007   0.046
 -0.000  -0.027   0.000   0.026  -0.001   0.053  -0.028   0.002  -0.058   0.001  -0.000   0.002  -0.030  -0.007   0.007  -0.046
  0.001   0.185  -0.001  -0.051  -0.014  -0.362   0.055   0.015   0.394  -0.002  -0.000  -0.013   0.219   0.046  -0.046   0.327
 -0.000  -0.026   0.000   0.006  -0.021   0.048  -0.007   0.023  -0.052   0.000  -0.001   0.002  -0.037  -0.005   0.010  -0.055
  0.000  -0.016   0.000   0.006   0.003   0.030  -0.006  -0.003  -0.032   0.000   0.000   0.001  -0.027  -0.004   0.002  -0.036
 -0.001  -0.002  -0.000   0.000  -0.001   0.005   0.000   0.002  -0.005  -0.000  -0.000   0.000  -0.003  -0.006   0.002  -0.004
 -0.000   0.003  -0.000  -0.002  -0.002  -0.005   0.002   0.002   0.005  -0.000  -0.000  -0.000   0.003   0.002  -0.004   0.009
  0.001  -0.025   0.000   0.009   0.006   0.048  -0.010  -0.006  -0.050   0.000   0.000   0.002  -0.035  -0.007   0.008  -0.058
 -0.001   0.007  -0.000  -0.002   0.000  -0.012   0.002   0.000   0.013  -0.000   0.000  -0.000   0.007  -0.001  -0.003   0.013
 -0.000  -0.002   0.000   0.000  -0.000   0.002  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.001  -0.001   0.001  -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  -0.001   0.001  -0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.001   0.000
 -0.001  -0.002   0.000   0.000  -0.000   0.003  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.002  -0.001   0.000  -0.002
  0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.002   0.004   0.000  -0.003   0.000  -0.003  -0.000  -0.002   0.006  -0.000   0.000  -0.000   0.005   0.004  -0.004   0.005
  0.001   0.005  -0.000   0.001  -0.002  -0.010   0.003   0.003   0.007  -0.000  -0.000  -0.000   0.013   0.004  -0.002   0.014
 -0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.002   0.002   0.003  -0.000
 -0.002  -0.002  -0.000   0.001  -0.000  -0.001   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.003  -0.003   0.003  -0.004
 -0.000  -0.001   0.000  -0.001   0.002   0.002   0.001   0.004  -0.004  -0.000  -0.000   0.000  -0.003   0.001   0.001   0.007
  0.003   0.002   0.000   0.002  -0.001   0.002  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.000  -0.000  -0.002   0.000  -0.003   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.005  -0.001   0.001   0.001
  0.001  -0.000   0.000  -0.003  -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  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001   0.000
 -0.001   0.000  -0.000   0.002   0.002  -0.001   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   0.002  -0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.001  -0.000   0.000  -0.000  -0.003   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   0.001  -0.001   0.000   0.000   0.001  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.001


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


    FORLOC:  cpu time      0.0081: real time      0.0081
    FORNL :  cpu time      0.2700: real time      0.2706
    STRESS:  cpu time      2.8419: real time      2.8492
    FORCOR:  cpu time      0.4169: real time      0.4182
    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  1008.07303  1008.07303  1008.07303
  Ewald    -745.93825 -1986.89737 -4057.82892 -1961.27616    25.99168 -3370.89574
  Hartree 22280.01181 21342.40004 19284.92301 -1834.31150  -108.00904 -3126.22248
  E(xc)   -4573.73544 -4573.45870 -4573.19208    -0.46653    -0.17130    -0.25760
  Local  -36943.91438-34769.76299-30613.11061  3818.03622    97.20332  6492.84462
  n-local   474.69092   454.78153   452.81530    -0.20772     5.73335    -1.08873
  augment  3751.32351  3755.39984  3750.50856    -3.97580    -6.10214     2.88090
  Kinetic 14750.00221 14769.58794 14747.31533   -18.17924   -14.23454     2.28453
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.51342     0.12331    -0.49637    -0.38073     0.41132    -0.45451
  in kB       0.36226     0.08701    -0.35023    -0.26864     0.29022    -0.32069
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2270.71
      direct lattice vectors                 reciprocal lattice vectors
    13.809337091  0.072647924  0.134316347     0.072200341  0.041964547 -0.000651341
    -6.839241846 11.765857896 -0.071695148    -0.000447076  0.084732626  0.000135313
     0.138213842 -0.021522845 13.934158863    -0.000698265  0.000031462  0.071773058

  length of vectors
    13.810181371 13.609400473 13.934860944     0.083512494  0.084733914  0.071776461


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.762E+03 -.308E+03 -.145E+03   0.763E+03 0.302E+03 0.141E+03   -.129E+01 0.537E+01 0.433E+01
   0.202E+03 -.609E+02 0.287E+03   -.201E+03 0.651E+02 -.281E+03   -.125E+01 -.424E+01 -.611E+01
   -.360E+02 -.313E+03 -.226E+03   0.383E+02 0.322E+03 0.232E+03   -.212E+01 -.881E+01 -.642E+01
   -.203E+03 0.270E+03 0.635E+03   0.209E+03 -.278E+03 -.657E+03   -.588E+01 0.739E+01 0.229E+02
   0.223E+03 0.223E+03 -.171E+03   -.223E+03 -.222E+03 0.171E+03   0.296E+00 -.488E+00 0.260E+00
   -.188E+02 -.256E+03 -.273E+03   0.164E+02 0.256E+03 0.273E+03   0.239E+01 0.801E-01 -.575E+00
   0.270E+03 0.910E+02 -.153E+03   -.262E+03 -.100E+03 0.150E+03   -.857E+01 0.928E+01 0.367E+01
   0.283E+02 0.225E+03 0.395E+03   -.385E+02 -.218E+03 -.389E+03   0.102E+02 -.659E+01 -.554E+01
   -.395E+02 0.342E+03 0.240E+03   0.392E+02 -.342E+03 -.238E+03   0.244E+00 -.461E+00 -.175E+01
   -.194E+03 -.175E+03 0.139E+03   0.194E+03 0.166E+03 -.141E+03   0.423E+00 0.857E+01 0.180E+01
   -.714E+01 0.267E+03 0.242E+03   0.154E+02 -.272E+03 -.239E+03   -.829E+01 0.556E+01 -.297E+01
   -.279E+03 0.497E+02 -.288E+03   0.278E+03 -.535E+02 0.280E+03   0.569E+00 0.372E+01 0.780E+01
   -.246E+02 -.261E+03 -.166E+03   0.203E+02 0.258E+03 0.169E+03   0.432E+01 0.323E+01 -.273E+01
   -.437E+02 0.226E+03 0.232E+03   0.406E+02 -.225E+03 -.231E+03   0.311E+01 -.134E+01 -.901E+00
   -.200E+03 -.285E+03 0.211E+03   0.200E+03 0.281E+03 -.213E+03   0.438E+00 0.382E+01 0.230E+01
   0.771E+02 0.220E+03 0.314E+03   -.751E+02 -.225E+03 -.315E+03   -.205E+01 0.444E+01 0.114E+00
   -.193E+03 0.818E+02 -.215E+03   0.193E+03 -.807E+02 0.218E+03   -.799E-01 -.117E+01 -.283E+01
   -.254E+03 -.732E+02 -.307E+03   0.252E+03 0.737E+02 0.302E+03   0.155E+01 -.511E+00 0.480E+01
   0.362E+03 -.613E+02 0.215E+03   -.364E+03 0.646E+02 -.204E+03   0.130E+01 -.336E+01 -.109E+02
   0.207E+03 -.360E+02 0.140E+03   -.206E+03 0.409E+02 -.145E+03   -.137E+01 -.490E+01 0.422E+01
   -.975E+01 -.258E+03 -.172E+03   -.591E+00 0.257E+03 0.179E+03   0.103E+02 0.147E+01 -.693E+01
   0.171E+03 0.198E+03 -.165E+03   -.174E+03 -.189E+03 0.168E+03   0.271E+01 -.845E+01 -.339E+01
   0.209E+01 -.274E+03 -.280E+03   0.781E+00 0.274E+03 0.275E+03   -.292E+01 0.482E+00 0.481E+01
   0.114E+03 0.262E+02 -.623E+02   -.114E+03 -.211E+02 0.620E+02   0.203E+00 -.542E+01 0.316E+00
   0.118E+03 0.663E+02 -.949E+02   -.117E+03 -.695E+02 0.924E+02   -.106E+01 0.342E+01 0.259E+01
   -.108E+03 -.115E+03 -.918E+02   0.103E+03 0.122E+03 0.965E+02   0.446E+01 -.722E+01 -.477E+01
   0.869E+02 -.808E+02 0.110E+03   -.875E+02 0.804E+02 -.107E+03   0.535E+00 0.316E+00 -.317E+01
   0.947E+02 -.753E+02 0.119E+03   -.944E+02 0.761E+02 -.123E+03   -.337E+00 -.840E+00 0.457E+01
   -.541E+02 0.653E+02 -.120E+03   0.557E+02 -.645E+02 0.119E+03   -.181E+01 -.941E+00 0.956E+00
   -.118E+03 0.735E+02 -.105E+03   0.118E+03 -.711E+02 0.104E+03   -.327E+00 -.261E+01 0.173E+01
   -.614E+02 0.905E+02 -.115E+03   0.612E+02 -.913E+02 0.113E+03   0.138E+00 0.893E+00 0.207E+01
   0.115E+03 0.138E+03 0.590E+02   -.116E+03 -.133E+03 -.595E+02   0.641E+00 -.529E+01 0.577E+00
   -.705E+02 -.343E+02 -.471E+02   0.664E+02 0.333E+02 0.512E+02   0.440E+01 0.101E+01 -.425E+01
   -.135E+03 -.383E+02 0.821E+02   0.140E+03 0.366E+02 -.813E+02   -.537E+01 0.201E+01 -.735E+00
   -.115E+03 -.521E+02 0.777E+02   0.116E+03 0.537E+02 -.786E+02   -.738E+00 -.168E+01 0.846E+00
   0.590E+02 -.723E+02 0.115E+03   -.581E+02 0.667E+02 -.121E+03   -.109E+01 0.596E+01 0.549E+01
   0.862E+02 0.494E+02 -.217E+02   -.840E+02 -.503E+02 0.254E+02   -.219E+01 0.810E+00 -.394E+01
   -.120E+03 0.200E+03 -.150E+03   0.156E+03 -.202E+03 0.155E+03   -.357E+02 0.200E+01 -.512E+01
   -.190E+03 0.224E+03 -.103E+03   0.206E+03 -.241E+03 0.996E+02   -.167E+02 0.167E+02 0.380E+01
   0.732E+02 -.139E+03 -.290E+03   -.544E+02 0.147E+03 0.316E+03   -.188E+02 -.828E+01 -.263E+02
   -.834E+02 -.143E+03 0.331E+03   0.105E+03 0.137E+03 -.354E+03   -.217E+02 0.578E+01 0.230E+02
   0.297E+03 -.214E+02 0.353E+03   -.294E+03 0.542E+02 -.382E+03   -.322E+01 -.329E+02 0.294E+02
   0.453E+02 -.139E+03 -.355E+03   -.255E+02 0.151E+03 0.381E+03   -.199E+02 -.122E+02 -.267E+02
   -.123E+03 -.113E+03 0.271E+03   0.153E+03 0.939E+02 -.281E+03   -.303E+02 0.191E+02 0.952E+01
   -.121E+03 -.214E+03 -.233E+03   0.134E+03 0.230E+03 0.240E+03   -.130E+02 -.162E+02 -.691E+01
   0.183E+03 -.210E+03 0.135E+03   -.201E+03 0.226E+03 -.134E+03   0.181E+02 -.160E+02 -.110E+01
   0.145E+03 -.239E+03 0.666E+02   -.157E+03 0.257E+03 -.580E+02   0.125E+02 -.188E+02 -.854E+01
   -.262E+03 -.446E+02 -.119E+03   0.282E+03 0.320E+02 0.118E+03   -.200E+02 0.127E+02 0.180E+01
   -.613E+02 -.157E+03 0.342E+03   0.841E+02 0.148E+03 -.365E+03   -.228E+02 0.925E+01 0.236E+02
   0.917E+02 0.116E+03 -.336E+03   -.108E+03 -.104E+03 0.363E+03   0.163E+02 -.121E+02 -.277E+02
   0.243E+02 0.152E+03 0.159E+03   -.538E+02 -.166E+03 -.171E+03   0.295E+02 0.136E+02 0.122E+02
   0.507E+02 0.130E+03 -.347E+03   -.726E+02 -.123E+03 0.373E+03   0.219E+02 -.630E+01 -.256E+02
   -.195E+03 0.156E+03 0.288E+03   0.191E+03 -.171E+03 -.308E+03   0.433E+01 0.151E+02 0.202E+02
   0.100E+03 0.138E+03 -.309E+03   -.123E+03 -.129E+03 0.328E+03   0.222E+02 -.932E+01 -.192E+02
   -.654E+02 0.159E+03 0.306E+03   0.454E+02 -.172E+03 -.329E+03   0.201E+02 0.131E+02 0.235E+02
   0.167E+02 -.262E+03 0.110E+02   -.291E+02 0.270E+03 -.815E+01   0.123E+02 -.800E+01 -.274E+01
   -.799E+02 -.179E+03 -.164E+03   0.777E+02 0.184E+03 0.175E+03   0.226E+01 -.548E+01 -.115E+02
   0.388E+03 -.471E+02 0.222E+03   -.417E+03 0.327E+02 -.233E+03   0.294E+02 0.145E+02 0.114E+02
   -.126E+03 0.354E+03 -.195E+02   0.152E+03 -.370E+03 0.334E+02   -.259E+02 0.163E+02 -.139E+02
   -.484E+02 -.105E+03 -.213E+03   0.488E+02 0.105E+03 0.213E+03   -.415E+00 0.135E+00 -.303E+00
   0.350E+03 0.765E+02 0.140E+03   -.372E+03 -.104E+03 -.144E+03   0.224E+02 0.280E+02 0.362E+01
   -.196E+03 0.266E+03 0.110E+03   0.231E+03 -.276E+03 -.113E+03   -.349E+02 0.102E+02 0.302E+01
   0.422E+03 0.292E+02 -.131E+03   -.445E+03 -.302E+02 0.144E+03   0.230E+02 0.101E+01 -.126E+02
   0.257E+01 0.383E+03 -.120E+03   0.151E+02 -.398E+03 0.145E+03   -.177E+02 0.160E+02 -.243E+02
   0.701E+02 -.362E+03 0.566E+02   -.920E+02 0.377E+03 -.745E+02   0.219E+02 -.145E+02 0.180E+02
   -.371E+03 0.809E+02 -.494E+01   0.397E+03 -.659E+02 -.948E+01   -.262E+02 -.151E+02 0.145E+02
   0.156E+03 -.342E+03 -.414E+01   -.187E+03 0.357E+03 -.560E+01   0.312E+02 -.154E+02 0.975E+01
   0.531E+02 -.348E+03 0.105E+03   -.785E+02 0.363E+03 -.128E+03   0.255E+02 -.154E+02 0.225E+02
   -.314E+03 -.938E+02 -.217E+03   0.334E+03 0.125E+03 0.225E+03   -.197E+02 -.311E+02 -.818E+01
   -.278E+03 -.932E+02 -.162E+03   0.291E+03 0.112E+03 0.155E+03   -.134E+02 -.193E+02 0.661E+01
   0.310E+03 0.342E+03 -.195E+03   -.315E+03 -.374E+03 0.207E+03   0.528E+01 0.318E+02 -.118E+02
   0.594E+02 0.203E+03 0.114E+03   -.578E+02 -.208E+03 -.122E+03   -.160E+01 0.461E+01 0.841E+01
   0.444E+02 0.127E+03 0.217E+03   -.638E+02 -.117E+03 -.219E+03   0.193E+02 -.969E+01 0.131E+01
   -.957E+02 -.244E+03 -.401E+03   0.106E+03 0.253E+03 0.422E+03   -.105E+02 -.875E+01 -.213E+02
   -.705E+02 -.300E+03 -.364E+03   0.734E+02 0.315E+03 0.381E+03   -.301E+01 -.143E+02 -.171E+02
   0.187E+03 0.143E+03 -.314E+03   -.214E+03 -.127E+03 0.338E+03   0.269E+02 -.157E+02 -.239E+02
   0.975E+01 0.210E+03 0.314E+03   -.299E+02 -.222E+03 -.339E+03   0.201E+02 0.118E+02 0.254E+02
   -.870E+02 0.138E+03 0.568E+02   0.103E+03 -.180E+03 -.590E+02   -.163E+02 0.418E+02 0.220E+01
   0.840E+02 0.245E+03 -.375E+03   -.954E+02 -.245E+03 0.408E+03   0.114E+02 -.773E+00 -.327E+02
   0.479E+02 0.328E+03 0.357E+03   -.520E+02 -.343E+03 -.374E+03   0.409E+01 0.146E+02 0.167E+02
   0.236E+03 -.111E+02 -.236E+03   -.243E+03 -.126E+02 0.261E+03   0.726E+01 0.239E+02 -.252E+02
   -.145E+03 -.120E+03 0.318E+03   0.165E+03 0.976E+02 -.339E+03   -.202E+02 0.225E+02 0.210E+02
   -.153E+03 -.167E+03 0.368E+03   0.172E+03 0.158E+03 -.398E+03   -.196E+02 0.902E+01 0.301E+02
   -.297E+02 -.166E+03 -.361E+03   0.492E+02 0.170E+03 0.385E+03   -.196E+02 -.429E+01 -.248E+02
   0.129E+03 0.256E+03 0.503E+03   -.138E+03 -.269E+03 -.528E+03   0.939E+01 0.131E+02 0.254E+02
   0.244E+03 -.311E+02 0.290E+03   -.243E+03 0.547E+02 -.305E+03   -.957E+00 -.238E+02 0.156E+02
   -.141E+03 0.325E+02 -.371E+03   0.140E+03 -.514E+02 0.396E+03   0.178E+01 0.190E+02 -.255E+02
   0.221E+03 -.353E+02 0.232E+03   -.218E+03 0.621E+02 -.235E+03   -.266E+01 -.268E+02 0.270E+01
   0.173E+03 0.919E+02 0.330E+03   -.169E+03 -.805E+02 -.348E+03   -.363E+01 -.115E+02 0.176E+02
   -.178E+03 0.276E+02 -.316E+03   0.171E+03 -.525E+02 0.331E+03   0.758E+01 0.250E+02 -.150E+02
   -.310E+03 0.504E+02 -.278E+03   0.315E+03 -.743E+02 0.288E+03   -.481E+01 0.239E+02 -.105E+02
   0.168E+03 -.385E+03 -.420E+01   -.176E+03 0.405E+03 0.773E+01   0.791E+01 -.202E+02 -.359E+01
   0.192E+03 -.438E+03 0.414E+02   -.197E+03 0.462E+03 -.436E+02   0.507E+01 -.241E+02 0.225E+01
   0.851E+02 0.183E+03 -.465E+02   -.832E+02 -.188E+03 0.237E+02   -.177E+01 0.510E+01 0.229E+02
   0.181E+02 -.158E+03 -.142E+03   -.321E+02 0.171E+03 0.113E+03   0.141E+02 -.130E+02 0.289E+02
   0.963E+02 0.113E+03 -.517E+02   -.932E+02 -.105E+03 0.255E+02   -.312E+01 -.767E+01 0.263E+02
   0.323E+03 0.318E+03 0.969E+02   -.342E+03 -.330E+03 -.109E+03   0.183E+02 0.125E+02 0.118E+02
   -.322E+03 -.660E+02 -.474E+02   0.344E+03 0.772E+02 0.243E+02   -.216E+02 -.112E+02 0.232E+02
   -.358E+03 -.119E+03 -.269E+02   0.375E+03 0.133E+03 0.252E+01   -.166E+02 -.144E+02 0.244E+02
   -.318E+01 -.315E+03 -.805E+02   0.122E+01 0.338E+03 0.617E+02   0.195E+01 -.231E+02 0.190E+02
   0.306E+03 0.828E+02 0.394E+02   -.322E+03 -.963E+02 -.136E+02   0.155E+02 0.135E+02 -.259E+02
   -.217E+02 0.197E+03 0.202E+02   0.226E+02 -.198E+03 0.351E+01   -.934E+00 0.124E+01 -.239E+02
   0.360E+03 0.124E+03 0.156E+03   -.381E+03 -.140E+03 -.151E+03   0.208E+02 0.161E+02 -.574E+01
   0.307E+03 -.168E+02 0.561E+02   -.338E+03 0.152E+02 -.603E+02   0.312E+02 0.162E+01 0.417E+01
   -.269E+03 0.455E+03 -.971E+02   0.280E+03 -.478E+03 0.105E+03   -.116E+02 0.232E+02 -.819E+01
   -.101E+03 0.378E+03 0.236E+02   0.105E+03 -.401E+03 -.182E+02   -.379E+01 0.233E+02 -.544E+01
   -.225E+03 -.226E+03 0.379E+02   0.245E+03 0.238E+03 -.102E+02   -.199E+02 -.126E+02 -.279E+02
   -.180E+03 -.248E+03 0.602E+02   0.184E+03 0.262E+03 -.373E+02   -.361E+01 -.142E+02 -.230E+02
   -.592E+02 -.121E+03 0.603E+02   0.553E+02 0.111E+03 -.408E+02   0.388E+01 0.940E+01 -.195E+02
 -----------------------------------------------------------------------------------------------
   -.202E+02 -.313E+02 -.168E+01   0.767E-12 0.966E-12 0.206E-12   0.203E+02 0.314E+02 0.216E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.88071      7.25295      7.92485        -0.058506      0.020284      0.055511
     -1.20672      2.69215     12.29134         0.032134      0.033950      0.036807
     12.20294      2.83906      1.57113         0.128321     -0.052456     -0.050974
      2.49518     10.08160      5.36987         0.632536      0.149530      0.231046
      4.00710      3.79552      6.28129         0.051643     -0.004004     -0.017285
     -1.24849     10.52536     10.83043         0.014619      0.015103     -0.003568
      5.11673      9.23490      1.59479        -0.014135      0.025692      0.055872
      8.30500      1.39575      3.06676        -0.033716     -0.017019      0.018162
      8.65921      9.01912     12.70536        -0.022646     -0.008703      0.040294
     -3.70323     11.59053     12.65996        -0.005640      0.006817      0.011269
      5.58307      8.96757     12.47373         0.002552     -0.028420      0.016604
      8.30494      9.20567      1.72472         0.002527      0.009468      0.031559
      1.47297      2.75095      1.68905        -0.047184      0.007781      0.022876
     -1.23009      5.22325      7.56099        -0.065383      0.010751      0.049958
      9.74750      4.13549      3.26353         0.030164      0.003920     -0.027414
      5.36758      1.41265      3.01617        -0.046880      0.046362     -0.028124
      1.75737      5.26135     10.89917         0.003716     -0.053732     -0.100385
      8.57344      1.31765      6.02134        -0.000997     -0.016873     -0.001572
     -1.46619     10.55479      7.82460        -0.076151     -0.060448      0.003051
      5.21922      6.86341      3.43302        -0.013969     -0.013359      0.007416
      1.82737     10.57572     10.88152         0.001393      0.043024     -0.069730
     -2.70651      7.86701     10.71080        -0.028138     -0.018295      0.033340
      8.49875      6.43176      6.49116        -0.045234     -0.028269      0.018750
     -1.29828      5.19328     10.79481         0.147071     -0.073925      0.000319
      5.61322      1.34838      6.24221         0.065911      0.052314     -0.065799
      5.42525      6.53698      6.57423        -0.064922      0.034692      0.028445
     -2.89162      7.76682      7.57700        -0.067985     -0.024255     -0.041569
      3.74090      4.01292      3.25039        -0.095072      0.042326     -0.005586
      3.23247      7.92494     10.89992        -0.083417     -0.112834      0.010105
     10.22121      3.95999      6.32931        -0.004557     -0.065412      0.028914
      2.96661      0.07301      1.87045        -0.033858     -0.002242      0.068571
      1.81430      5.18282      7.63770         0.006491     -0.028065      0.032807
      1.69127     10.30613      7.71160         0.071985      0.006830      0.033292
      1.85589      2.62202     12.41642        -0.073771      0.232425      0.047540
      8.22822      6.65554      3.29654        -0.088326      0.035569      0.004340
     11.07476      0.06216     12.31837        -0.119915      0.072031     -0.036182
     10.72298      0.24668      1.39619         0.142590     -0.115103      0.000090
     11.94523      1.14954      1.53240        -0.055533      0.002967      0.003404
     -1.33642      8.90997     10.62988        -0.015785     -0.018168     -0.037493
      0.09136      5.36594     11.40752        -0.018481     -0.019576     -0.126429
     -1.83041      6.77384      7.03961        -0.001326      0.016322     -0.002464
      2.44109      6.40977      7.00465         0.032407     -0.032477      0.046234
      7.03117      1.59772      6.78238        -0.023348     -0.039806      0.027684
      5.20210     10.71249     12.09579         0.073535     -0.109282     -0.068880
      6.62391      9.67428      1.83304        -0.004576     -0.019028      0.007829
     -5.06992     10.57316     12.67105        -0.013765      0.030969     -0.003777
      8.50099      2.93673      3.42191         0.066972     -0.022947      0.003404
      5.12331      4.96271      6.37906         0.003334      0.024141     -0.030622
      4.72569      3.02432      2.64979         0.027427      0.003741     -0.028887
      2.43177      9.07932     11.51659        -0.007115      0.039070     -0.012241
      0.23605     10.08657      7.47717        -0.086827     -0.079964      0.010189
      9.17645      4.87741      6.98111        -0.007684     -0.030751      0.039810
      0.34798      2.38899     11.97292         0.030015      0.009678     -0.053856
      1.97944      1.19714      2.24001        -0.015751     -0.020966      0.031417
      6.78685      6.44147      2.80329         0.000607      0.030364     -0.042743
     10.98216      3.50331      2.27170        -0.103242      0.064851      0.073429
     -2.30495     11.08880     11.86636         0.037192     -0.009507      0.075046
     -1.81549      3.77837     11.25580        -0.014244      0.035662      0.014821
     11.55315      4.03235      7.07400        -0.017786     -0.004313      0.006445
      6.71232      3.05270      9.88188        -0.014102     -0.043737     -0.083023
     -1.76998     11.77284      6.57815         0.019692     -0.064907      0.055225
      4.69065      8.02171     11.29309         0.061578      0.063207     -0.043281
      4.52943      8.23875      2.70416        -0.002579     -0.014055      0.009220
      4.18323      0.18650      2.80392         0.003995      0.011392      0.035387
     -4.19545      7.60653      6.78398        -0.022309      0.011051     -0.013798
      2.37511      3.80538     11.60982        -0.069227     -0.040088      0.024786
      2.39537      3.96000      2.56623         0.061431      0.023363     -0.024413
      9.85067      0.03188     11.44907         0.089438      0.045276      0.033971
      8.67996      8.07626      3.04831        -0.051917     -0.014091      0.033860
      2.20397     11.42733      6.63821         0.010679     -0.058134     -0.039251
      2.70947      3.94760      7.23665         0.012231     -0.039841     -0.014822
     -4.05463      8.37520     11.55845         0.012281     -0.012448     -0.034315
      9.48740      0.85572      2.00718        -0.082946      0.082099      0.063318
     -0.18044      2.98064      2.06493        -0.104257      0.005791     -0.002902
      0.25386     10.93028     11.29255        -0.029265      0.035390     -0.067351
     -2.24461      6.23521     11.28973        -0.066292      0.037514      0.072610
      0.42976      4.94044      7.06249        -0.085682     -0.005629      0.017688
      2.45525      9.19624      6.87060        -0.014606      0.075098     -0.068490
      4.69825      2.44906      6.86475        -0.032325     -0.055165      0.019808
      7.19153      8.62243     12.17185         0.017822      0.005933     -0.010612
      4.15294     10.65080      1.90288        -0.016632      0.096055      0.013872
      2.61875      1.39632     12.05460         0.075337     -0.111344     -0.067714
      9.14917      5.63905      2.62481         0.011938     -0.019815     -0.005242
      6.85443      6.60178      7.12731        -0.025604     -0.019279      0.058674
      6.91754      1.06513      2.37521        -0.013184      0.000018     -0.033459
     -2.39605      9.18738      7.33495        -0.011422     -0.045695     -0.006348
      2.67700      6.60283     11.44060        -0.065594      0.007859     -0.066586
      4.24885      5.42595      3.26668        -0.000317     -0.018792     -0.026492
     11.78422      1.40118     12.07018        -0.028194      0.017977      0.007145
     -4.52510     10.50642      2.04517         0.027493      0.019859      0.016819
      9.73836      2.49622      6.44355         0.007668      0.008767     -0.008826
     -1.47989      3.13346     13.78515         0.044964      0.006457     -0.062317
     -1.49899     11.21199      9.36569        -0.121876      0.044186     -0.005923
     -1.22124      5.10514      9.28530         0.099333      0.033283      0.014946
      3.07402      8.01916      9.37908         0.066340     -0.037530      0.024809
      5.61724      1.54647      4.75278         0.021435      0.020816      0.022445
      4.74435      8.82458      0.10517         0.011657      0.024540      0.012187
      3.45270      0.28809      0.44756         0.003725      0.022660     -0.012946
     10.43561      4.34808      4.87753         0.023283      0.027727     -0.031640
      5.31889      7.16789      5.18316        -0.024451     -0.016621      0.066896
     -3.16674      7.47564      9.03372        -0.000538     -0.018184      0.034377
      1.81360      5.18484      9.15481        -0.021601      0.020052     -0.098555
      3.49058      3.59629      4.76175         0.016380     -0.062644      0.018622
     10.49055      0.11890     13.80445        -0.006764     -0.010559     -0.032032
      8.74984      8.45267      0.26461        -0.029269     -0.020096     -0.001894
      8.56746      0.56889      4.45669         0.035768      0.039410     -0.042273
      2.14801     10.63703      9.08160         0.075586     -0.013555     -0.069357
      1.84966      2.95417     13.89923        -0.006280     -0.003552     -0.048542
      8.23529      6.36271      4.80148         0.007896     -0.016452     -0.005331
 -----------------------------------------------------------------------------------
    total drift:                                0.100258      0.071099      0.480955


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -995.87209549 eV

  energy  without entropy=     -995.87055802  energy(sigma->0) =     -995.87132676
 
 d Force = 0.1005029E+00[-0.542E-02, 0.206E+00]  d Energy = 0.1069113E+00-0.641E-02
 d Force =-0.2964047E+01[-0.353E+01,-0.240E+01]  d Ewald  =-0.9509686E+00-0.201E+01


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


    POTLOK:  cpu time      2.2195: real time      2.2252


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


 stress matrix after NEB project (eV)
      0.51342     -0.38103     -0.45451
     -0.38073      0.12331      0.40840
     -0.45654      0.41132     -0.49637
  FORCES: max atom, RMS     0.689814    0.104637
  FORCE total and by dimension    1.092445    0.632536
  Stress total and by dimension    1.251525    0.513419


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


    WAVPRE:  cpu time      0.0192: real time      0.0195
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44282.48 KBytes
  max/ min on nodes  :       1641.09        995.12

    ORTHCH:  cpu time      0.1610: real time      0.1614
    POTLOK:  cpu time      2.2304: real time      2.2364
    EDDIAG:  cpu time      0.5040: real time      0.5052
     LOOP+:  cpu time    212.2080: real time    212.7948


--------------------------------------- Ionic step        4  -------------------------------------------




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


    TRIAL :  cpu time      2.6630: real time      2.6703
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6711: real time      2.6783

 eigenvalue-minimisations  :  2750
 total energy-change (2. order) : 0.1572354E+00  (-0.5584699E+01)
 number of electron     771.0000072 magnetization       2.9936461
 augmentation part      163.8015254 magnetization       0.8870460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62908.24378376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.45169850
  PAW double counting   =     84285.89345676   -91721.10948177
  entropy T*S    EENTRO =        -0.00106903
  eigenvalues    EBANDS =    -21648.27682922
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.71485301 eV

  energy without entropy =     -995.71378397  energy(sigma->0) =     -995.71431849


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




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


    TRIAL :  cpu time      2.9169: real time      2.9248
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9184: real time      2.9268

 eigenvalue-minimisations  :  3310
 total energy-change (2. order) :-0.1723091E+00  (-0.1723082E+00)
 number of electron     771.0000072 magnetization       2.9936461
 augmentation part      163.8015254 magnetization       0.8870460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62908.24378376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.45169850
  PAW double counting   =     84285.89345676   -91721.10948177
  entropy T*S    EENTRO =        -0.00108036
  eigenvalues    EBANDS =    -21648.44912698
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.88716210 eV

  energy without entropy =     -995.88608174  energy(sigma->0) =     -995.88662192


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




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


    TRIAL :  cpu time      3.2047: real time      3.2132
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.2066: real time      3.2153

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.2799220E-01  (-0.2799219E-01)
 number of electron     771.0000072 magnetization       2.9936461
 augmentation part      163.8015254 magnetization       0.8870460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62908.24378376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.45169850
  PAW double counting   =     84285.89345676   -91721.10948177
  entropy T*S    EENTRO =        -0.00108059
  eigenvalues    EBANDS =    -21648.47711896
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.91515430 eV

  energy without entropy =     -995.91407372  energy(sigma->0) =     -995.91461401


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




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


    TRIAL :  cpu time      3.2176: real time      3.2262
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.2192: real time      3.2280

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) :-0.1210126E-02  (-0.1210127E-02)
 number of electron     771.0000072 magnetization       2.9936461
 augmentation part      163.8015254 magnetization       0.8870460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62908.24378376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.45169850
  PAW double counting   =     84285.89345676   -91721.10948177
  entropy T*S    EENTRO =        -0.00108061
  eigenvalues    EBANDS =    -21648.47832907
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.91636443 eV

  energy without entropy =     -995.91528382  energy(sigma->0) =     -995.91582413


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




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


    TRIAL :  cpu time      3.2356: real time      3.2442
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      3.3764: real time      3.3858

 eigenvalue-minimisations  :  3730
 total energy-change (2. order) :-0.1417394E-03  (-0.1417392E-03)
 number of electron     771.0000060 magnetization       2.9958298
 augmentation part      163.8138942 magnetization       0.8893742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62908.24378376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.45169850
  PAW double counting   =     84285.89345676   -91721.10948177
  entropy T*S    EENTRO =        -0.00108061
  eigenvalues    EBANDS =    -21648.47847080
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.91650617 eV

  energy without entropy =     -995.91542556  energy(sigma->0) =     -995.91596586


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




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


    POTLOK:  cpu time      0.4422: real time      0.4435
    SETDIJ:  cpu time      1.7674: real time      1.7719
    TRIAL :  cpu time      1.8247: real time      1.8295
    CORREC:  cpu time      3.0831: real time      3.0917
    CHARGE:  cpu time      0.1476: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.2658: real time      7.2860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2651191E-01  (-0.1097912E-02)
 number of electron     771.0000060 magnetization       2.9957005
 augmentation part      163.8211592 magnetization       0.8898370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62900.71641474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.04975667
  PAW double counting   =     84308.54896765   -91744.44504970
  entropy T*S    EENTRO =        -0.00110955
  eigenvalues    EBANDS =    -21654.89732903
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.88999426 eV

  energy without entropy =     -995.88888471  energy(sigma->0) =     -995.88943948


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




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


    POTLOK:  cpu time      0.5030: real time      0.5042
    SETDIJ:  cpu time      1.7570: real time      1.7616
    TRIAL :  cpu time      1.7896: real time      1.7948
    CORREC:  cpu time      3.0675: real time      3.0757
    CHARGE:  cpu time      0.1399: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.2580: real time      7.2776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1110469E-02  (-0.5848192E-02)
 number of electron     771.0000060 magnetization       2.9952510
 augmentation part      163.8159569 magnetization       0.8908996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62902.53850906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.13196185
  PAW double counting   =     84309.08262394   -91745.66332911
  entropy T*S    EENTRO =        -0.00120728
  eigenvalues    EBANDS =    -21652.47389830
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.89110473 eV

  energy without entropy =     -995.88989745  energy(sigma->0) =     -995.89050109


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




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


    POTLOK:  cpu time      0.4358: real time      0.4368
    SETDIJ:  cpu time      1.7875: real time      1.7922
    TRIAL :  cpu time      1.8310: real time      1.8362
    CORREC:  cpu time      3.0818: real time      3.0902
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.2766: real time      7.2963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5857909E-02  (-0.1347154E-02)
 number of electron     771.0000060 magnetization       2.9951548
 augmentation part      163.8198311 magnetization       0.8887488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62905.20922314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.32088290
  PAW double counting   =     84301.82488828   -91737.34548529
  entropy T*S    EENTRO =        -0.00122762
  eigenvalues    EBANDS =    -21651.05797361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.89696263 eV

  energy without entropy =     -995.89573502  energy(sigma->0) =     -995.89634883


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




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


    POTLOK:  cpu time      0.4409: real time      0.4422
    SETDIJ:  cpu time      1.8172: real time      1.8219
    TRIAL :  cpu time      1.9505: real time      1.9562
    CORREC:  cpu time      3.1450: real time      3.1535
    CHARGE:  cpu time      0.1773: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time      7.5315: real time      7.5529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1355617E-02  (-0.7563159E-03)
 number of electron     771.0000060 magnetization       2.9950467
 augmentation part      163.8276110 magnetization       0.8880514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62905.26101625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.33112362
  PAW double counting   =     84300.65863761   -91736.15149629
  entropy T*S    EENTRO =        -0.00125074
  eigenvalues    EBANDS =    -21651.04549482
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.89831825 eV

  energy without entropy =     -995.89706751  energy(sigma->0) =     -995.89769288


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




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


    POTLOK:  cpu time      0.4463: real time      0.4474
    SETDIJ:  cpu time      1.8004: real time      1.8051
    TRIAL :  cpu time      1.8608: real time      1.8662
    CORREC:  cpu time      3.0933: real time      3.1017
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.3457: real time      7.3659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7732006E-03  (-0.8054869E-03)
 number of electron     771.0000060 magnetization       2.9950066
 augmentation part      163.8294274 magnetization       0.8883251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62905.89266900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.35477475
  PAW double counting   =     84301.18783928   -91737.21229458
  entropy T*S    EENTRO =        -0.00125863
  eigenvalues    EBANDS =    -21649.90664667
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.89909145 eV

  energy without entropy =     -995.89783282  energy(sigma->0) =     -995.89846214


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5227: real time      0.5242
    SETDIJ:  cpu time      1.8280: real time      1.8327
    TRIAL :  cpu time      1.8093: real time      1.8142
    CORREC:  cpu time      3.0910: real time      3.0994
    CHARGE:  cpu time      0.1459: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.3977: real time      7.4182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7930872E-03  (-0.3410482E-03)
 number of electron     771.0000060 magnetization       2.9950322
 augmentation part      163.8242104 magnetization       0.8889773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62905.56359805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.33711567
  PAW double counting   =     84301.27252231   -91737.35399284
  entropy T*S    EENTRO =        -0.00125248
  eigenvalues    EBANDS =    -21650.16182851
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.89988454 eV

  energy without entropy =     -995.89863206  energy(sigma->0) =     -995.89925830


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5079: real time      0.5091
    SETDIJ:  cpu time      1.8100: real time      1.8148
    TRIAL :  cpu time      1.8492: real time      1.8545
    CORREC:  cpu time      3.0836: real time      3.0922
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.3912: real time      7.4116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3114146E-03  (-0.6258234E-03)
 number of electron     771.0000060 magnetization       2.9949780
 augmentation part      163.8150065 magnetization       0.8903411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62904.92178260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.30743888
  PAW double counting   =     84301.26944777   -91737.02092576
  entropy T*S    EENTRO =        -0.00126326
  eigenvalues    EBANDS =    -21651.10427727
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90019595 eV

  energy without entropy =     -995.89893269  energy(sigma->0) =     -995.89956432


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4378: real time      0.4388
    SETDIJ:  cpu time      1.7949: real time      1.7997
    TRIAL :  cpu time      1.8496: real time      1.8550
    CORREC:  cpu time      3.1644: real time      3.1729
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.4005: real time      7.4207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6002817E-03  (-0.3115328E-03)
 number of electron     771.0000060 magnetization       2.9949574
 augmentation part      163.8105168 magnetization       0.8899037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62904.72033991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.28635843
  PAW double counting   =     84302.98072871   -91738.56719915
  entropy T*S    EENTRO =        -0.00126715
  eigenvalues    EBANDS =    -21651.45023657
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90079624 eV

  energy without entropy =     -995.89952908  energy(sigma->0) =     -995.90016266


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4414: real time      0.4427
    SETDIJ:  cpu time      1.8076: real time      1.8123
    TRIAL :  cpu time      1.8171: real time      1.8223
    CORREC:  cpu time      3.1129: real time      3.1212
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.3305: real time      7.3505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3020722E-03  (-0.1967610E-03)
 number of electron     771.0000060 magnetization       2.9949553
 augmentation part      163.8082653 magnetization       0.8888980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62904.50880111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.27198522
  PAW double counting   =     84303.61307368   -91739.10548925
  entropy T*S    EENTRO =        -0.00126709
  eigenvalues    EBANDS =    -21651.74175519
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90109831 eV

  energy without entropy =     -995.89983122  energy(sigma->0) =     -995.90046476


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5197: real time      0.5210
    SETDIJ:  cpu time      1.8106: real time      1.8153
    TRIAL :  cpu time      1.8099: real time      1.8153
    CORREC:  cpu time      3.0926: real time      3.1009
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.3901: real time      7.4104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2006121E-03  (-0.2385961E-03)
 number of electron     771.0000060 magnetization       2.9948722
 augmentation part      163.8102326 magnetization       0.8880959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62904.16794337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.25589706
  PAW double counting   =     84303.62030322   -91739.03044561
  entropy T*S    EENTRO =        -0.00128445
  eigenvalues    EBANDS =    -21652.14899864
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90129892 eV

  energy without entropy =     -995.90001447  energy(sigma->0) =     -995.90065669


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




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4751: real time      0.4765
    SETDIJ:  cpu time      1.8266: real time      1.8313
    TRIAL :  cpu time      1.8396: real time      1.8444
    CORREC:  cpu time      3.0736: real time      3.0819
    CHARGE:  cpu time      0.1399: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.3557: real time      7.3761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2424000E-03  (-0.1890087E-03)
 number of electron     771.0000060 magnetization       2.9947966
 augmentation part      163.8114095 magnetization       0.8885963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62904.19254240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.25559826
  PAW double counting   =     84303.70968815   -91739.35979419
  entropy T*S    EENTRO =        -0.00130007
  eigenvalues    EBANDS =    -21651.88436218
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90154132 eV

  energy without entropy =     -995.90024125  energy(sigma->0) =     -995.90089128


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




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4382: real time      0.4392
    SETDIJ:  cpu time      1.7880: real time      1.7926
    TRIAL :  cpu time      1.8716: real time      1.8769
    CORREC:  cpu time      3.1702: real time      3.1787
    CHARGE:  cpu time      0.1407: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.4096: real time      7.4297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1987364E-03  (-0.8457069E-04)
 number of electron     771.0000060 magnetization       2.9947687
 augmentation part      163.8104526 magnetization       0.8892128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62904.06758586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.25219258
  PAW double counting   =     84303.24012743   -91739.00594478
  entropy T*S    EENTRO =        -0.00130579
  eigenvalues    EBANDS =    -21651.89038486
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90174006 eV

  energy without entropy =     -995.90043427  energy(sigma->0) =     -995.90108716


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4385: real time      0.4395
    SETDIJ:  cpu time      1.7930: real time      1.7977
    TRIAL :  cpu time      1.8176: real time      1.8228
    CORREC:  cpu time      3.1909: real time      3.1993
    CHARGE:  cpu time      0.1492: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.3901: real time      7.4102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9119316E-04  (-0.1027220E-03)
 number of electron     771.0000060 magnetization       2.9947151
 augmentation part      163.8090669 magnetization       0.8896447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62903.98017218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.25087730
  PAW double counting   =     84302.77644004   -91738.47350120
  entropy T*S    EENTRO =        -0.00131719
  eigenvalues    EBANDS =    -21652.04532492
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90183125 eV

  energy without entropy =     -995.90051406  energy(sigma->0) =     -995.90117266


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




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4994: real time      0.5009
    SETDIJ:  cpu time      1.7955: real time      1.8002
    TRIAL :  cpu time      1.8237: real time      1.8289
    CORREC:  cpu time      3.0896: real time      3.0980
    CHARGE:  cpu time      0.1672: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time      7.3762: real time      7.3969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1021995E-03  (-0.4672406E-04)
 number of electron     771.0000060 magnetization       2.9947059
 augmentation part      163.8082157 magnetization       0.8894618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62904.13324026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.26033332
  PAW double counting   =     84302.36410323   -91737.98338607
  entropy T*S    EENTRO =        -0.00131918
  eigenvalues    EBANDS =    -21651.97958198
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90193345 eV

  energy without entropy =     -995.90061427  energy(sigma->0) =     -995.90127386


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




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.5262: real time      0.5274
    SETDIJ:  cpu time      1.8352: real time      1.8400
    TRIAL :  cpu time      1.8351: real time      1.8404
    CORREC:  cpu time      3.1371: real time      3.1455
    CHARGE:  cpu time      0.1400: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.4747: real time      7.4951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4244417E-04  (-0.2757704E-04)
 number of electron     771.0000060 magnetization       2.9947161
 augmentation part      163.8077900 magnetization       0.8891499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62904.20490883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.26546876
  PAW double counting   =     84302.13149247   -91737.68247750
  entropy T*S    EENTRO =        -0.00131708
  eigenvalues    EBANDS =    -21651.98138711
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90197589 eV

  energy without entropy =     -995.90065881  energy(sigma->0) =     -995.90131735


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




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4433: real time      0.4446
    SETDIJ:  cpu time      1.8185: real time      1.8233
    TRIAL :  cpu time      1.8457: real time      1.8506
    CORREC:  cpu time      3.1731: real time      3.1818
    CHARGE:  cpu time      0.1395: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.4215: real time      7.4414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2137689E-04  (-0.1748105E-04)
 number of electron     771.0000060 magnetization       2.9947173
 augmentation part      163.8083610 magnetization       0.8891538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62904.24150532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.26886062
  PAW double counting   =     84301.95778979   -91737.45350321
  entropy T*S    EENTRO =        -0.00131698
  eigenvalues    EBANDS =    -21652.00347757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90199727 eV

  energy without entropy =     -995.90068029  energy(sigma->0) =     -995.90133878


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




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4421: real time      0.4432
    SETDIJ:  cpu time      1.8113: real time      1.8160
    TRIAL :  cpu time      1.8226: real time      1.8278
    CORREC:  cpu time      3.1799: real time      3.1884
    CHARGE:  cpu time      0.1731: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      7.4300: real time      7.4504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1700578E-04  (-0.2499193E-04)
 number of electron     771.0000060 magnetization       2.9947347
 augmentation part      163.8090685 magnetization       0.8891727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62904.30492022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.27184446
  PAW double counting   =     84301.98587374   -91737.50653612
  entropy T*S    EENTRO =        -0.00131360
  eigenvalues    EBANDS =    -21651.91811467
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90201428 eV

  energy without entropy =     -995.90070068  energy(sigma->0) =     -995.90135748


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




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.5205: real time      0.5219
    SETDIJ:  cpu time      1.7894: real time      1.7940
    TRIAL :  cpu time      1.8171: real time      1.8219
    CORREC:  cpu time      3.1228: real time      3.1313
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.3933: real time      7.4133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2916792E-04  (-0.8823807E-05)
 number of electron     771.0000060 magnetization       2.9947323
 augmentation part      163.8091273 magnetization       0.8892054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62904.36940255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.27560134
  PAW double counting   =     84301.96655454   -91737.49409372
  entropy T*S    EENTRO =        -0.00131428
  eigenvalues    EBANDS =    -21651.85054496
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90204344 eV

  energy without entropy =     -995.90072916  energy(sigma->0) =     -995.90138630


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




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4818: real time      0.4829
    SETDIJ:  cpu time      1.7844: real time      1.7891
    TRIAL :  cpu time      1.9143: real time      1.9196
    CORREC:  cpu time      3.1677: real time      3.1762
    EDDIAG:  cpu time      0.4813: real time      0.4827
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.9691: real time      7.9910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8911346E-05  (-0.9006249E-05)
 number of electron     771.0000060 magnetization       2.9947367
 augmentation part      163.8090905 magnetization       0.8892457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25178880
  Ewald energy   TEWEN  =     -6792.95747489
  -Hartree energ DENC   =    -62904.40691377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.27731025
  PAW double counting   =     84301.99012846   -91737.51866070
  entropy T*S    EENTRO =        -0.00131360
  eigenvalues    EBANDS =    -21651.81375783
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90205236 eV

  energy without entropy =     -995.90073875  energy(sigma->0) =     -995.90139555


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


  average scaling for gradient   0.3103


 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 -90.3092       2 -54.0305       3 -52.7299       4 -54.6238       5 -54.4098
       6 -50.7401       7 -51.8708       8 -52.7138       9 -50.0974      10-103.7926
      11-104.3317      12-103.9750      13-105.2786      14-105.8866      15-104.9269
      16-105.4206      17-105.7675      18-106.5341      19-105.3085      20-105.3269
      21-105.4703      22-104.0510      23-105.6946      24 -85.0823      25 -85.5137
      26 -84.8204      27 -84.5064      28 -85.3031      29 -84.3659      30 -84.9367
      31 -83.9885      32 -85.3364      33 -86.4162      34 -84.9949      35 -84.1861
      36 -85.9546      37 -86.3026      38-126.4276      39-122.8262      40-125.3373
      41-124.9363      42-125.1879      43-125.8447      44-125.4593      45-123.2992
      46-122.3407      47-124.1428      48-126.4993      49-125.3623      50-124.8267
      51-126.1770      52-125.1187      53-126.1885      54-124.4793      55-124.5863
      56-124.1282      57-122.6132      58-126.1636      59-125.1674      60-125.6814
      61-125.4814      62-124.4841      63-123.7419      64-124.4710      65-124.8463
      66-125.1620      67-125.2380      68-125.6766      69-124.1891      70-127.5718
      71-126.4517      72-122.4036      73-126.5438      74-124.0884      75-123.1674
      76-124.7917      77-125.5757      78-126.8993      79-126.4986      80-122.4037
      81-126.1472      82-124.6376      83-124.4606      84-125.4420      85-124.0877
      86-124.9069      87-124.9254      88-125.4110      89-126.7500      90-124.1808
      91-125.5646      92-125.4909      93-123.0494      94-125.4085      95-124.7272
      96-125.5705      97-123.4433      98-124.1219      99-124.9639     100-125.3948
     101-124.4403     102-125.6345     103-126.4386     104-127.3274     105-122.1683
     106-124.9283     107-126.4731     108-125.2221     109-124.7572
 
 
 
 E-fermi :  -0.8648     XC(G=0):  -6.7843     alpha+bet : -6.1943

 Fermi energy:        -0.8648458439

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5674      1.00000
      2    -140.3572      1.00000
      3    -139.9763      1.00000
      4    -138.6639      1.00000
      5    -138.6474      1.00000
      6    -137.8027      1.00000
      7    -136.6766      1.00000
      8    -136.0287      1.00000
      9    -118.2435      1.00000
     10    -107.3548      1.00000
     11    -106.7101      1.00000
     12    -106.5920      1.00000
     13    -106.5174      1.00000
     14    -106.2931      1.00000
     15    -106.2426      1.00000
     16    -106.1504      1.00000
     17    -106.1314      1.00000
     18    -106.1046      1.00000
     19    -105.7484      1.00000
     20    -105.1547      1.00000
     21    -104.8741      1.00000
     22    -104.7972      1.00000
     23    -104.6153      1.00000
     24     -94.8577      1.00000
     25     -94.7898      1.00000
     26     -94.6887      1.00000
     27     -94.5815      1.00000
     28     -94.5762      1.00000
     29     -94.5722      1.00000
     30     -94.2193      1.00000
     31     -94.1923      1.00000
     32     -94.1703      1.00000
     33     -92.9393      1.00000
     34     -92.9276      1.00000
     35     -92.8748      1.00000
     36     -92.8485      1.00000
     37     -92.8159      1.00000
     38     -92.8126      1.00000
     39     -92.0991      1.00000
     40     -91.9816      1.00000
     41     -91.9736      1.00000
     42     -90.9024      1.00000
     43     -90.8922      1.00000
     44     -90.8784      1.00000
     45     -90.2499      1.00000
     46     -90.2420      1.00000
     47     -90.2358      1.00000
     48     -74.5170      1.00000
     49     -74.3275      1.00000
     50     -73.3790      1.00000
     51     -67.1490      1.00000
     52     -67.0622      1.00000
     53     -67.0366      1.00000
     54     -66.4626      1.00000
     55     -66.4321      1.00000
     56     -66.4232      1.00000
     57     -66.3423      1.00000
     58     -66.3234      1.00000
     59     -66.2962      1.00000
     60     -66.2662      1.00000
     61     -66.2514      1.00000
     62     -66.2226      1.00000
     63     -66.0740      1.00000
     64     -66.0310      1.00000
     65     -66.0197      1.00000
     66     -65.9675      1.00000
     67     -65.9563      1.00000
     68     -65.9243      1.00000
     69     -65.9124      1.00000
     70     -65.9093      1.00000
     71     -65.8878      1.00000
     72     -65.8667      1.00000
     73     -65.8488      1.00000
     74     -65.8412      1.00000
     75     -65.8376      1.00000
     76     -65.8074      1.00000
     77     -65.8004      1.00000
     78     -65.4976      1.00000
     79     -65.4737      1.00000
     80     -65.4611      1.00000
     81     -64.9369      1.00000
     82     -64.8847      1.00000
     83     -64.8255      1.00000
     84     -64.6474      1.00000
     85     -64.6050      1.00000
     86     -64.5589      1.00000
     87     -64.5541      1.00000
     88     -64.5331      1.00000
     89     -64.4863      1.00000
     90     -64.3868      1.00000
     91     -64.3473      1.00000
     92     -64.2956      1.00000
     93     -26.1476      1.00000
     94     -25.9876      1.00000
     95     -25.1338      1.00000
     96     -24.9638      1.00000
     97     -24.8183      1.00000
     98     -24.6568      1.00000
     99     -24.6346      1.00000
    100     -24.3366      1.00000
    101     -24.1890      1.00000
    102     -24.1139      1.00000
    103     -23.8248      1.00000
    104     -23.7680      1.00000
    105     -23.7154      1.00000
    106     -23.6875      1.00000
    107     -23.5673      1.00000
    108     -23.3774      1.00000
    109     -23.3703      1.00000
    110     -23.2771      1.00000
    111     -23.2351      1.00000
    112     -23.1317      1.00000
    113     -23.0091      1.00000
    114     -22.9572      1.00000
    115     -22.7669      1.00000
    116     -22.6639      1.00000
    117     -22.6240      1.00000
    118     -22.4592      1.00000
    119     -22.3684      1.00000
    120     -22.3244      1.00000
    121     -22.3031      1.00000
    122     -22.2735      1.00000
    123     -22.2427      1.00000
    124     -22.1825      1.00000
    125     -22.0864      1.00000
    126     -21.9764      1.00000
    127     -21.9505      1.00000
    128     -21.9461      1.00000
    129     -21.8986      1.00000
    130     -21.8913      1.00000
    131     -21.7730      1.00000
    132     -21.7328      1.00000
    133     -21.6815      1.00000
    134     -21.6585      1.00000
    135     -21.5648      1.00000
    136     -21.5119      1.00000
    137     -21.4630      1.00000
    138     -21.4457      1.00000
    139     -21.3897      1.00000
    140     -21.3870      1.00000
    141     -21.2533      1.00000
    142     -21.1997      1.00000
    143     -21.1512      1.00000
    144     -21.1413      1.00000
    145     -21.1175      1.00000
    146     -21.0346      1.00000
    147     -21.0274      1.00000
    148     -20.8740      1.00000
    149     -20.8253      1.00000
    150     -20.7707      1.00000
    151     -20.6330      1.00000
    152     -20.5933      1.00000
    153     -20.4002      1.00000
    154     -20.2874      1.00000
    155     -20.2501      1.00000
    156     -19.8154      1.00000
    157     -19.6836      1.00000
    158     -19.4859      1.00000
    159     -19.2510      1.00000
    160     -19.0011      1.00000
    161     -18.8588      1.00000
    162     -18.5497      1.00000
    163     -18.4812      1.00000
    164     -18.3225      1.00000
    165     -14.4877      1.00000
    166     -13.5548      1.00000
    167     -13.2366      1.00000
    168     -12.7796      1.00000
    169     -12.3911      1.00000
    170     -12.2488      1.00000
    171     -12.1631      1.00000
    172     -12.0028      1.00000
    173     -11.8452      1.00000
    174     -11.6190      1.00000
    175     -11.4360      1.00000
    176     -11.3275      1.00000
    177     -11.1733      1.00000
    178     -11.0029      1.00000
    179     -10.9093      1.00000
    180     -10.8287      1.00000
    181     -10.6390      1.00000
    182     -10.6084      1.00000
    183     -10.4787      1.00000
    184     -10.3087      1.00000
    185     -10.2025      1.00000
    186     -10.0536      1.00000
    187      -9.9857      1.00000
    188      -9.9085      1.00000
    189      -9.8084      1.00000
    190      -9.7655      1.00000
    191      -9.6771      1.00000
    192      -9.6404      1.00000
    193      -9.5544      1.00000
    194      -9.4597      1.00000
    195      -9.4004      1.00000
    196      -9.2828      1.00000
    197      -9.1908      1.00000
    198      -9.1280      1.00000
    199      -9.0950      1.00000
    200      -9.0904      1.00000
    201      -9.0149      1.00000
    202      -8.9255      1.00000
    203      -8.7245      1.00000
    204      -8.6819      1.00000
    205      -8.6017      1.00000
    206      -8.5107      1.00000
    207      -8.4759      1.00000
    208      -8.4226      1.00000
    209      -8.4027      1.00000
    210      -8.3418      1.00000
    211      -8.3008      1.00000
    212      -8.2783      1.00000
    213      -8.2322      1.00000
    214      -8.2061      1.00000
    215      -8.1369      1.00000
    216      -8.0395      1.00000
    217      -8.0020      1.00000
    218      -7.9680      1.00000
    219      -7.9088      1.00000
    220      -7.8833      1.00000
    221      -7.8462      1.00000
    222      -7.7999      1.00000
    223      -7.6349      1.00000
    224      -7.6042      1.00000
    225      -7.5493      1.00000
    226      -7.5124      1.00000
    227      -7.3182      1.00000
    228      -7.2858      1.00000
    229      -7.2580      1.00000
    230      -7.1738      1.00000
    231      -7.1589      1.00000
    232      -7.1261      1.00000
    233      -7.0964      1.00000
    234      -7.0161      1.00000
    235      -6.9326      1.00000
    236      -6.9108      1.00000
    237      -6.7904      1.00000
    238      -6.6724      1.00000
    239      -6.6650      1.00000
    240      -6.6057      1.00000
    241      -6.5943      1.00000
    242      -6.5614      1.00000
    243      -6.5393      1.00000
    244      -6.4872      1.00000
    245      -6.4315      1.00000
    246      -6.4215      1.00000
    247      -6.3828      1.00000
    248      -6.3373      1.00000
    249      -6.3123      1.00000
    250      -6.2384      1.00000
    251      -6.1977      1.00000
    252      -6.1428      1.00000
    253      -6.1175      1.00000
    254      -6.1062      1.00000
    255      -6.0859      1.00000
    256      -6.0680      1.00000
    257      -6.0451      1.00000
    258      -6.0311      1.00000
    259      -5.9720      1.00000
    260      -5.9467      1.00000
    261      -5.8872      1.00000
    262      -5.8757      1.00000
    263      -5.8451      1.00000
    264      -5.8053      1.00000
    265      -5.7503      1.00000
    266      -5.7227      1.00000
    267      -5.7044      1.00000
    268      -5.6352      1.00000
    269      -5.5785      1.00000
    270      -5.5687      1.00000
    271      -5.5183      1.00000
    272      -5.4669      1.00000
    273      -5.4388      1.00000
    274      -5.4136      1.00000
    275      -5.3938      1.00000
    276      -5.3849      1.00000
    277      -5.3662      1.00000
    278      -5.3186      1.00000
    279      -5.3054      1.00000
    280      -5.2986      1.00000
    281      -5.2853      1.00000
    282      -5.2256      1.00000
    283      -5.2027      1.00000
    284      -5.1822      1.00000
    285      -5.1542      1.00000
    286      -5.1448      1.00000
    287      -5.1117      1.00000
    288      -5.0998      1.00000
    289      -5.0830      1.00000
    290      -5.0672      1.00000
    291      -5.0149      1.00000
    292      -4.9911      1.00000
    293      -4.9751      1.00000
    294      -4.9238      1.00000
    295      -4.8996      1.00000
    296      -4.8641      1.00000
    297      -4.8413      1.00000
    298      -4.8216      1.00000
    299      -4.8146      1.00000
    300      -4.8080      1.00000
    301      -4.7808      1.00000
    302      -4.7763      1.00000
    303      -4.7579      1.00000
    304      -4.7332      1.00000
    305      -4.6906      1.00000
    306      -4.6653      1.00000
    307      -4.6038      1.00000
    308      -4.5908      1.00000
    309      -4.5816      1.00000
    310      -4.5263      1.00000
    311      -4.5132      1.00000
    312      -4.4510      1.00000
    313      -4.4297      1.00000
    314      -4.4040      1.00000
    315      -4.3884      1.00000
    316      -4.3628      1.00000
    317      -4.3253      1.00000
    318      -4.2963      1.00000
    319      -4.2790      1.00000
    320      -4.2399      1.00000
    321      -4.1945      1.00000
    322      -4.1894      1.00000
    323      -4.1722      1.00000
    324      -4.1553      1.00000
    325      -4.1441      1.00000
    326      -4.1260      1.00000
    327      -4.0802      1.00000
    328      -4.0354      1.00000
    329      -4.0162      1.00000
    330      -3.9993      1.00000
    331      -3.9694      1.00000
    332      -3.9412      1.00000
    333      -3.9144      1.00000
    334      -3.8637      1.00000
    335      -3.8415      1.00000
    336      -3.8333      1.00000
    337      -3.7937      1.00000
    338      -3.7898      1.00000
    339      -3.7590      1.00000
    340      -3.7503      1.00000
    341      -3.7028      1.00000
    342      -3.6696      1.00000
    343      -3.6147      1.00000
    344      -3.5820      1.00000
    345      -3.5659      1.00000
    346      -3.5387      1.00000
    347      -3.4912      1.00000
    348      -3.4666      1.00000
    349      -3.4415      1.00000
    350      -3.3867      1.00000
    351      -3.3593      1.00000
    352      -3.3349      1.00000
    353      -3.2993      1.00000
    354      -3.2909      1.00000
    355      -3.2418      1.00000
    356      -3.1845      1.00000
    357      -3.1667      1.00000
    358      -3.1199      1.00000
    359      -3.0918      1.00000
    360      -3.0768      1.00000
    361      -2.9987      1.00000
    362      -2.9715      1.00000
    363      -2.9425      1.00000
    364      -2.9081      1.00000
    365      -2.8759      1.00000
    366      -2.8477      1.00000
    367      -2.8310      1.00000
    368      -2.7617      1.00000
    369      -2.7410      1.00000
    370      -2.7167      1.00000
    371      -2.6893      1.00000
    372      -2.6652      1.00000
    373      -2.6054      1.00000
    374      -2.5373      1.00000
    375      -2.4744      1.00000
    376      -2.4440      1.00000
    377      -2.3545      1.00000
    378      -2.1723      1.00000
    379      -2.1323      1.00000
    380      -2.1040      1.00000
    381      -2.0241      1.00000
    382      -1.7644      1.00000
    383      -1.6631      1.00000
    384      -1.6241      1.00000
    385      -1.2844      1.00000
    386      -1.1270      1.00000
    387      -0.9641      0.99737
    388       0.6166      0.00000
    389       2.8620      0.00000
    390       3.4779      0.00000
    391       3.5468      0.00000
    392       3.9714      0.00000
    393       4.2262      0.00000
    394       4.5672      0.00000
    395       4.6925      0.00000
    396       4.8709      0.00000
    397       5.0323      0.00000
    398       5.1031      0.00000
    399       5.1518      0.00000
    400       5.2446      0.00000
    401       5.3780      0.00000
    402       5.3993      0.00000
    403       5.5443      0.00000
    404       5.6345      0.00000
    405       5.6860      0.00000
    406       5.7493      0.00000
    407       5.7803      0.00000
    408       5.8444      0.00000
    409       5.8705      0.00000
    410       5.9348      0.00000
    411       5.9941      0.00000
    412       6.0369      0.00000
    413       6.1394      0.00000
    414       6.1571      0.00000
    415       6.1918      0.00000
    416       6.2229      0.00000
    417       6.2676      0.00000
    418       6.3610      0.00000
    419       6.4089      0.00000
    420       6.4407      0.00000
    421       6.4781      0.00000
    422       6.5644      0.00000
    423       6.5857      0.00000
    424       6.6349      0.00000
    425       6.6583      0.00000
    426       6.6847      0.00000
    427       6.8053      0.00000
    428       6.8450      0.00000
    429       6.8908      0.00000
    430       6.9231      0.00000
    431       6.9487      0.00000
    432       7.0029      0.00000
    433       7.0629      0.00000
    434       7.0921      0.00000
    435       7.1081      0.00000
    436       7.1380      0.00000
    437       7.1625      0.00000
    438       7.1904      0.00000
    439       7.2146      0.00000
    440       7.2886      0.00000
    441       7.3430      0.00000
    442       7.3536      0.00000
    443       7.4266      0.00000
    444       7.4474      0.00000
    445       7.4790      0.00000
    446       7.5230      0.00000
    447       7.5475      0.00000
    448       7.5918      0.00000
    449       7.6152      0.00000
    450       7.6452      0.00000
    451       7.6571      0.00000
    452       7.7087      0.00000
    453       7.7201      0.00000
    454       7.7418      0.00000
    455       7.7732      0.00000
    456       7.7839      0.00000
    457       7.8074      0.00000
    458       7.8250      0.00000
    459       7.8295      0.00000
    460       7.8839      0.00000
    461       7.9326      0.00000
    462       7.9647      0.00000
    463       7.9853      0.00000
    464       8.0170      0.00000
    465       8.0361      0.00000
    466       8.0523      0.00000
    467       8.0907      0.00000
    468       8.1219      0.00000
    469       8.1329      0.00000
    470       8.1798      0.00000
    471       8.2000      0.00000
    472       8.2315      0.00000
    473       8.2578      0.00000
    474       8.2842      0.00000
    475       8.3189      0.00000
    476       8.3597      0.00000
    477       8.3916      0.00000
    478       8.4042      0.00000
    479       8.4442      0.00000
    480       8.4959      0.00000
    481       8.5140      0.00000
    482       8.5632      0.00000
    483       8.5776      0.00000
    484       8.6002      0.00000
    485       8.6305      0.00000
    486       8.6474      0.00000
    487       8.6537      0.00000
    488       8.7147      0.00000
    489       8.7337      0.00000
    490       8.7553      0.00000
    491       8.7964      0.00000
    492       8.8061      0.00000
    493       8.8574      0.00000
    494       8.9087      0.00000
    495       8.9122      0.00000
    496       8.9229      0.00000
    497       8.9820      0.00000
    498       9.0068      0.00000
    499       9.0524      0.00000
    500       9.0706      0.00000
    501       9.1038      0.00000
    502       9.1217      0.00000
    503       9.1774      0.00000
    504       9.1897      0.00000
    505       9.2051      0.00000
    506       9.2341      0.00000
    507       9.2472      0.00000
    508       9.3212      0.00000
    509       9.3706      0.00000
    510       9.3787      0.00000
    511       9.4504      0.00000
    512       9.4628      0.00000
    513       9.4993      0.00000
    514       9.5250      0.00000
    515       9.5668      0.00000
    516       9.5910      0.00000
    517       9.6722      0.00000
    518       9.6758      0.00000
    519       9.7325      0.00000
    520       9.7771      0.00000
 Fermi energy:        -0.8648458439

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5674      1.00000
      2    -140.3570      1.00000
      3    -139.9764      1.00000
      4    -138.6639      1.00000
      5    -138.6473      1.00000
      6    -137.8027      1.00000
      7    -136.6766      1.00000
      8    -136.0287      1.00000
      9    -117.2982      1.00000
     10    -107.3548      1.00000
     11    -106.7100      1.00000
     12    -106.5921      1.00000
     13    -106.5167      1.00000
     14    -106.2931      1.00000
     15    -106.2426      1.00000
     16    -106.1501      1.00000
     17    -106.1314      1.00000
     18    -106.1046      1.00000
     19    -105.7484      1.00000
     20    -105.1547      1.00000
     21    -104.8741      1.00000
     22    -104.7972      1.00000
     23    -104.6153      1.00000
     24     -94.8577      1.00000
     25     -94.7898      1.00000
     26     -94.6887      1.00000
     27     -94.5814      1.00000
     28     -94.5759      1.00000
     29     -94.5722      1.00000
     30     -94.2193      1.00000
     31     -94.1923      1.00000
     32     -94.1703      1.00000
     33     -92.9393      1.00000
     34     -92.9276      1.00000
     35     -92.8748      1.00000
     36     -92.8485      1.00000
     37     -92.8159      1.00000
     38     -92.8126      1.00000
     39     -92.0992      1.00000
     40     -91.9815      1.00000
     41     -91.9735      1.00000
     42     -90.9024      1.00000
     43     -90.8922      1.00000
     44     -90.8784      1.00000
     45     -90.2500      1.00000
     46     -90.2421      1.00000
     47     -90.2359      1.00000
     48     -73.2211      1.00000
     49     -73.1951      1.00000
     50     -73.0727      1.00000
     51     -67.1490      1.00000
     52     -67.0622      1.00000
     53     -67.0366      1.00000
     54     -66.4625      1.00000
     55     -66.4319      1.00000
     56     -66.4230      1.00000
     57     -66.3424      1.00000
     58     -66.3234      1.00000
     59     -66.2962      1.00000
     60     -66.2649      1.00000
     61     -66.2504      1.00000
     62     -66.2214      1.00000
     63     -66.0740      1.00000
     64     -66.0310      1.00000
     65     -66.0197      1.00000
     66     -65.9675      1.00000
     67     -65.9563      1.00000
     68     -65.9243      1.00000
     69     -65.9116      1.00000
     70     -65.9093      1.00000
     71     -65.8872      1.00000
     72     -65.8667      1.00000
     73     -65.8488      1.00000
     74     -65.8412      1.00000
     75     -65.8370      1.00000
     76     -65.8074      1.00000
     77     -65.8004      1.00000
     78     -65.4976      1.00000
     79     -65.4737      1.00000
     80     -65.4611      1.00000
     81     -64.9370      1.00000
     82     -64.8848      1.00000
     83     -64.8256      1.00000
     84     -64.6474      1.00000
     85     -64.6050      1.00000
     86     -64.5589      1.00000
     87     -64.5541      1.00000
     88     -64.5331      1.00000
     89     -64.4863      1.00000
     90     -64.3868      1.00000
     91     -64.3473      1.00000
     92     -64.2956      1.00000
     93     -26.1476      1.00000
     94     -25.9876      1.00000
     95     -25.1283      1.00000
     96     -24.9637      1.00000
     97     -24.7980      1.00000
     98     -24.6556      1.00000
     99     -24.6284      1.00000
    100     -24.3366      1.00000
    101     -24.1883      1.00000
    102     -24.0806      1.00000
    103     -23.8179      1.00000
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    106     -23.6864      1.00000
    107     -23.5657      1.00000
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    110     -23.2755      1.00000
    111     -23.2238      1.00000
    112     -23.1317      1.00000
    113     -23.0087      1.00000
    114     -22.9564      1.00000
    115     -22.7620      1.00000
    116     -22.6617      1.00000
    117     -22.6186      1.00000
    118     -22.4222      1.00000
    119     -22.3680      1.00000
    120     -22.3224      1.00000
    121     -22.3031      1.00000
    122     -22.2730      1.00000
    123     -22.2338      1.00000
    124     -22.1821      1.00000
    125     -22.0775      1.00000
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    128     -21.9412      1.00000
    129     -21.8607      1.00000
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    140     -21.2437      1.00000
    141     -21.1969      1.00000
    142     -21.1408      1.00000
    143     -21.1165      1.00000
    144     -21.0858      1.00000
    145     -21.0344      1.00000
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    147     -20.8739      1.00000
    148     -20.8253      1.00000
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    151     -20.5930      1.00000
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    167     -13.2365      1.00000
    168     -12.7788      1.00000
    169     -12.3448      1.00000
    170     -12.2454      1.00000
    171     -12.1575      1.00000
    172     -11.9912      1.00000
    173     -11.8428      1.00000
    174     -11.6174      1.00000
    175     -11.4353      1.00000
    176     -11.3274      1.00000
    177     -11.1715      1.00000
    178     -10.9939      1.00000
    179     -10.9060      1.00000
    180     -10.8188      1.00000
    181     -10.6321      1.00000
    182     -10.6069      1.00000
    183     -10.4691      1.00000
    184     -10.3073      1.00000
    185     -10.1957      1.00000
    186     -10.0491      1.00000
    187      -9.9821      1.00000
    188      -9.8885      1.00000
    189      -9.8053      1.00000
    190      -9.7476      1.00000
    191      -9.6570      1.00000
    192      -9.6359      1.00000
    193      -9.5453      1.00000
    194      -9.4568      1.00000
    195      -9.3825      1.00000
    196      -9.2748      1.00000
    197      -9.1879      1.00000
    198      -9.1211      1.00000
    199      -9.0902      1.00000
    200      -9.0697      1.00000
    201      -9.0096      1.00000
    202      -8.9162      1.00000
    203      -8.6896      1.00000
    204      -8.6767      1.00000
    205      -8.5810      1.00000
    206      -8.4518      1.00000
    207      -8.4448      1.00000
    208      -8.4051      1.00000
    209      -8.3730      1.00000
    210      -8.3212      1.00000
    211      -8.2926      1.00000
    212      -8.2583      1.00000
    213      -8.2137      1.00000
    214      -8.1912      1.00000
    215      -8.1311      1.00000
    216      -8.0328      1.00000
    217      -7.9875      1.00000
    218      -7.9532      1.00000
    219      -7.9020      1.00000
    220      -7.8825      1.00000
    221      -7.8255      1.00000
    222      -7.7812      1.00000
    223      -7.6311      1.00000
    224      -7.6034      1.00000
    225      -7.5489      1.00000
    226      -7.5101      1.00000
    227      -7.3134      1.00000
    228      -7.2832      1.00000
    229      -7.2514      1.00000
    230      -7.1728      1.00000
    231      -7.1481      1.00000
    232      -7.1250      1.00000
    233      -7.0896      1.00000
    234      -7.0116      1.00000
    235      -6.9243      1.00000
    236      -6.9099      1.00000
    237      -6.6893      1.00000
    238      -6.6660      1.00000
    239      -6.6258      1.00000
    240      -6.5962      1.00000
    241      -6.5756      1.00000
    242      -6.5521      1.00000
    243      -6.5332      1.00000
    244      -6.4741      1.00000
    245      -6.4256      1.00000
    246      -6.3969      1.00000
    247      -6.3600      1.00000
    248      -6.3149      1.00000
    249      -6.2905      1.00000
    250      -6.2101      1.00000
    251      -6.1826      1.00000
    252      -6.1241      1.00000
    253      -6.1058      1.00000
    254      -6.0538      1.00000
    255      -6.0346      1.00000
    256      -6.0233      1.00000
    257      -5.9714      1.00000
    258      -5.9434      1.00000
    259      -5.8770      1.00000
    260      -5.8748      1.00000
    261      -5.8366      1.00000
    262      -5.7985      1.00000
    263      -5.7320      1.00000
    264      -5.7130      1.00000
    265      -5.6651      1.00000
    266      -5.5787      1.00000
    267      -5.5697      1.00000
    268      -5.5515      1.00000
    269      -5.4780      1.00000
    270      -5.4451      1.00000
    271      -5.4258      1.00000
    272      -5.4114      1.00000
    273      -5.3901      1.00000
    274      -5.3831      1.00000
    275      -5.3625      1.00000
    276      -5.3015      1.00000
    277      -5.2947      1.00000
    278      -5.2742      1.00000
    279      -5.2232      1.00000
    280      -5.2040      1.00000
    281      -5.1666      1.00000
    282      -5.1432      1.00000
    283      -5.1209      1.00000
    284      -5.1165      1.00000
    285      -5.0885      1.00000
    286      -5.0725      1.00000
    287      -5.0513      1.00000
    288      -5.0174      1.00000
    289      -4.9981      1.00000
    290      -4.9689      1.00000
    291      -4.9350      1.00000
    292      -4.9188      1.00000
    293      -4.8918      1.00000
    294      -4.8541      1.00000
    295      -4.8356      1.00000
    296      -4.8165      1.00000
    297      -4.8052      1.00000
    298      -4.7884      1.00000
    299      -4.7741      1.00000
    300      -4.7600      1.00000
    301      -4.7290      1.00000
    302      -4.7201      1.00000
    303      -4.6796      1.00000
    304      -4.6526      1.00000
    305      -4.5876      1.00000
    306      -4.5844      1.00000
    307      -4.5545      1.00000
    308      -4.5129      1.00000
    309      -4.4892      1.00000
    310      -4.4355      1.00000
    311      -4.4059      1.00000
    312      -4.3897      1.00000
    313      -4.3467      1.00000
    314      -4.3365      1.00000
    315      -4.3126      1.00000
    316      -4.2684      1.00000
    317      -4.2394      1.00000
    318      -4.2235      1.00000
    319      -4.1913      1.00000
    320      -4.1815      1.00000
    321      -4.1463      1.00000
    322      -4.1274      1.00000
    323      -4.0707      1.00000
    324      -4.0557      1.00000
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    326      -4.0044      1.00000
    327      -3.9745      1.00000
    328      -3.9435      1.00000
    329      -3.9320      1.00000
    330      -3.9178      1.00000
    331      -3.8528      1.00000
    332      -3.8425      1.00000
    333      -3.8080      1.00000
    334      -3.7777      1.00000
    335      -3.7612      1.00000
    336      -3.7164      1.00000
    337      -3.6854      1.00000
    338      -3.6541      1.00000
    339      -3.5989      1.00000
    340      -3.5684      1.00000
    341      -3.5638      1.00000
    342      -3.5393      1.00000
    343      -3.5085      1.00000
    344      -3.4682      1.00000
    345      -3.4036      1.00000
    346      -3.3933      1.00000
    347      -3.3560      1.00000
    348      -3.3353      1.00000
    349      -3.2992      1.00000
    350      -3.2391      1.00000
    351      -3.1847      1.00000
    352      -3.1692      1.00000
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    354      -3.1122      1.00000
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    356      -3.0606      1.00000
    357      -2.9918      1.00000
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    360      -2.9099      1.00000
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    362      -2.8454      1.00000
    363      -2.8297      1.00000
    364      -2.7625      1.00000
    365      -2.7392      1.00000
    366      -2.7200      1.00000
    367      -2.6839      1.00000
    368      -2.6659      1.00000
    369      -2.6039      1.00000
    370      -2.5421      1.00000
    371      -2.5110      1.00000
    372      -2.4737      1.00000
    373      -2.4412      1.00000
    374      -2.4212      1.00000
    375      -2.3530      1.00000
    376      -2.1699      1.00000
    377      -2.1131      1.00000
    378      -2.0229      1.00000
    379      -1.7638      1.00000
    380      -1.6621      1.00000
    381      -1.6233      1.00000
    382      -1.2836      1.00000
    383      -1.1255      1.00000
    384      -0.9600      0.99627
    385      -0.7772      0.00636
    386       0.0057      0.00000
    387       0.0294      0.00000
    388       0.6169      0.00000
    389       2.8669      0.00000
    390       3.5101      0.00000
    391       3.6929      0.00000
    392       4.0292      0.00000
    393       4.3433      0.00000
    394       4.6864      0.00000
    395       4.7249      0.00000
    396       4.8924      0.00000
    397       5.0541      0.00000
    398       5.1427      0.00000
    399       5.1800      0.00000
    400       5.2671      0.00000
    401       5.3923      0.00000
    402       5.4129      0.00000
    403       5.5857      0.00000
    404       5.6446      0.00000
    405       5.7039      0.00000
    406       5.7936      0.00000
    407       5.8141      0.00000
    408       5.8622      0.00000
    409       5.8802      0.00000
    410       5.9462      0.00000
    411       6.0054      0.00000
    412       6.0580      0.00000
    413       6.1475      0.00000
    414       6.1852      0.00000
    415       6.2065      0.00000
    416       6.2635      0.00000
    417       6.2798      0.00000
    418       6.3776      0.00000
    419       6.4266      0.00000
    420       6.4655      0.00000
    421       6.5101      0.00000
    422       6.5774      0.00000
    423       6.5971      0.00000
    424       6.6541      0.00000
    425       6.6823      0.00000
    426       6.6985      0.00000
    427       6.8144      0.00000
    428       6.8598      0.00000
    429       6.9050      0.00000
    430       6.9403      0.00000
    431       6.9538      0.00000
    432       7.0244      0.00000
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    434       7.0994      0.00000
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    449       7.6319      0.00000
    450       7.6539      0.00000
    451       7.6799      0.00000
    452       7.7244      0.00000
    453       7.7307      0.00000
    454       7.7510      0.00000
    455       7.7885      0.00000
    456       7.8082      0.00000
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    458       7.8328      0.00000
    459       7.8451      0.00000
    460       7.8983      0.00000
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    464       8.0338      0.00000
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    477       8.4022      0.00000
    478       8.4151      0.00000
    479       8.4662      0.00000
    480       8.5126      0.00000
    481       8.5311      0.00000
    482       8.5762      0.00000
    483       8.5863      0.00000
    484       8.6076      0.00000
    485       8.6453      0.00000
    486       8.6576      0.00000
    487       8.6831      0.00000
    488       8.7249      0.00000
    489       8.7545      0.00000
    490       8.7789      0.00000
    491       8.8095      0.00000
    492       8.8363      0.00000
    493       8.8753      0.00000
    494       8.9211      0.00000
    495       8.9362      0.00000
    496       8.9413      0.00000
    497       8.9932      0.00000
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    500       9.0874      0.00000
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    502       9.1346      0.00000
    503       9.1899      0.00000
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    505       9.2220      0.00000
    506       9.2464      0.00000
    507       9.2615      0.00000
    508       9.3329      0.00000
    509       9.3815      0.00000
    510       9.3854      0.00000
    511       9.4686      0.00000
    512       9.4740      0.00000
    513       9.5147      0.00000
    514       9.5465      0.00000
    515       9.5782      0.00000
    516       9.6053      0.00000
    517       9.6868      0.00000
    518       9.7007      0.00000
    519       9.7508      0.00000
    520       9.7897      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
-79.607  16.933 -16.816   0.048   0.122  -0.135   0.039   0.103
 16.933   3.716  -6.532  -0.010  -0.022   0.010  -0.008  -0.018
-16.816  -6.532  15.578   0.025   0.049  -0.036   0.025   0.042
  0.048  -0.010   0.025 -75.891  -0.338  -0.085 -66.126  -0.282
  0.122  -0.022   0.049  -0.338 -76.145   0.174  -0.282 -66.335
 -0.135   0.010  -0.036  -0.085   0.174 -76.388  -0.074   0.143
  0.039  -0.008   0.025 -66.126  -0.282  -0.074 -57.671  -0.236
  0.103  -0.018   0.042  -0.282 -66.335   0.143  -0.236 -57.843
 -0.117   0.006  -0.026  -0.074   0.143 -66.542  -0.065   0.117
  0.019  -0.010   0.042   6.855  -0.200  -0.022   3.558  -0.185
  0.059  -0.020   0.048  -0.200   6.680   0.122  -0.185   3.393
 -0.037   0.039  -0.036  -0.022   0.122   6.577  -0.018   0.112
 -0.092   0.008   0.018  -0.084   0.001   0.037  -0.077  -0.001
 -0.357   0.086  -0.075   0.065   0.022   0.001   0.054   0.019
 -0.001   0.010  -0.017  -0.014   0.078   0.043  -0.010   0.069
  0.183  -0.053   0.086   0.001  -0.100   0.096  -0.001  -0.090
 -0.264   0.060  -0.062  -0.010   0.016  -0.091  -0.010   0.011
  0.078   0.001  -0.000   0.043  -0.010  -0.049   0.038  -0.007
  0.375  -0.050  -0.073  -0.052  -0.011  -0.010  -0.043  -0.009
  0.018  -0.007  -0.025   0.021  -0.042  -0.031   0.015  -0.037
 -0.196   0.041   0.021  -0.010   0.056  -0.102  -0.007   0.049
  0.265  -0.038  -0.024  -0.001  -0.025   0.067  -0.002  -0.020
 -0.057  -0.006  -0.024  -0.002   0.014   0.056   0.008   0.014
 -0.359  -0.030  -0.052   0.038   0.002   0.014   0.031  -0.001
 -0.032  -0.008   0.006  -0.027   0.012   0.017  -0.024   0.004
  0.192  -0.001   0.024   0.014  -0.013   0.103   0.014  -0.002
 -0.242  -0.009  -0.053   0.007   0.032  -0.040   0.010   0.030
 -0.008  -0.001   0.028  -0.015  -0.016  -0.004  -0.015  -0.013
 -0.008   0.001   0.027  -0.013  -0.013  -0.030  -0.008  -0.012
  0.006  -0.001  -0.021   0.009   0.003   0.000   0.006  -0.002
  0.012   0.001  -0.036   0.015   0.023   0.004   0.015   0.018
 -0.006   0.000   0.015   0.000   0.001  -0.016   0.000   0.004
 -0.008  -0.001   0.030  -0.009  -0.025   0.007  -0.003  -0.023
  0.006   0.001  -0.016   0.019   0.008   0.005   0.016   0.006
  0.000   0.012  -0.005   0.140   0.087   0.012   0.114   0.074
  0.004   0.008   0.004   0.007   0.056   0.237   0.010   0.048
 -0.007  -0.008   0.007  -0.006   0.079   0.001  -0.008   0.059
 -0.008  -0.016   0.009  -0.137  -0.092   0.016  -0.111  -0.081
  0.012   0.005  -0.001   0.001  -0.089   0.096   0.001  -0.071
 -0.001   0.014  -0.013  -0.024   0.182  -0.087  -0.014   0.151
 -0.007  -0.009   0.007  -0.077  -0.038   0.027  -0.067  -0.033
 pseudopotential strength for first ion, spin component:           2
-79.561  16.747 -16.682   0.001   0.052  -0.127   0.001   0.046
 16.747   3.719  -6.572   0.011   0.009   0.008   0.013   0.011
-16.682  -6.572  15.559  -0.017  -0.011  -0.031  -0.007  -0.008
  0.001   0.011  -0.017 -75.481  -0.006  -0.014 -65.776   0.005
  0.052   0.009  -0.011  -0.006 -75.444   0.012   0.005 -65.738
 -0.127   0.008  -0.031  -0.014   0.012 -75.485  -0.008   0.011
  0.001   0.013  -0.007 -65.776   0.005  -0.008 -57.372   0.011
  0.046   0.011  -0.008   0.005 -65.738   0.011   0.011 -57.335
 -0.112   0.006  -0.014  -0.008   0.011 -65.772  -0.004   0.011
 -0.044  -0.019   0.055   7.150  -0.085  -0.051   3.809  -0.094
 -0.032  -0.032   0.065  -0.085   7.119  -0.019  -0.094   3.768
 -0.032   0.033  -0.022  -0.051  -0.019   7.082  -0.050  -0.017
 -0.011   0.023  -0.029  -0.100  -0.011  -0.038  -0.087  -0.009
  0.015   0.037  -0.036   0.041   0.007  -0.011   0.038   0.009
  0.027   0.000  -0.002   0.013   0.075   0.047   0.010   0.069
  0.005   0.014  -0.023  -0.011  -0.087  -0.020  -0.009  -0.077
  0.011   0.012  -0.009  -0.022  -0.030  -0.069  -0.021  -0.025
  0.039  -0.011  -0.025   0.065   0.007   0.047   0.057   0.007
  0.078  -0.033  -0.192  -0.017   0.012   0.007  -0.012   0.012
 -0.009  -0.004  -0.043  -0.014  -0.035  -0.036  -0.015  -0.028
 -0.007   0.006   0.067   0.007   0.045   0.041   0.007   0.042
  0.029  -0.015  -0.091   0.010   0.029   0.043   0.004   0.024
 -0.072  -0.022   0.034  -0.034  -0.002  -0.065  -0.024  -0.002
 -0.142  -0.048   0.081  -0.010  -0.029  -0.002  -0.016  -0.032
 -0.000  -0.005   0.007   0.024  -0.007   0.028   0.022  -0.015
 -0.014  -0.011   0.001  -0.002  -0.005  -0.077  -0.002   0.002
 -0.056  -0.019   0.044   0.005  -0.033  -0.019   0.009  -0.029
 -0.001   0.003   0.000   0.028   0.048  -0.002   0.018   0.037
 -0.003   0.004   0.015   0.036   0.013   0.089   0.034   0.010
  0.004  -0.002  -0.016  -0.004   0.001  -0.001  -0.005  -0.006
  0.005  -0.003  -0.010  -0.040  -0.039  -0.021  -0.027  -0.033
 -0.006   0.001   0.020  -0.001  -0.008   0.070  -0.002   0.000
 -0.001   0.004  -0.001   0.027   0.058  -0.009   0.027   0.041
  0.003  -0.001  -0.006  -0.027  -0.019  -0.030  -0.022  -0.015
  0.010  -0.010   0.020  -0.067  -0.164   0.032  -0.063  -0.147
  0.012  -0.002  -0.012  -0.132  -0.024  -0.247  -0.121  -0.027
 -0.006  -0.000  -0.011   0.026   0.071  -0.001   0.024   0.056
 -0.017   0.006  -0.018   0.089   0.149   0.072   0.086   0.133
  0.011   0.008  -0.016  -0.001   0.022  -0.237  -0.000   0.016
  0.010  -0.013   0.033  -0.154  -0.171   0.033  -0.131  -0.157
 -0.011   0.000  -0.005   0.068   0.067   0.127   0.067   0.060
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.010   0.005  -0.000  -0.000  -0.004   0.000   0.000   0.004  -0.000  -0.001   0.001  -0.000  -0.002  -0.000   0.001
 -0.010   1.165   0.001   0.215   0.172  -0.185  -0.232  -0.186   0.203   0.006   0.006  -0.008  -0.076  -0.207  -0.041  -0.035
  0.005   0.001   0.000  -0.000  -0.001   0.004  -0.000   0.000  -0.003  -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
 -0.000   0.215  -0.000   2.971   0.953  -0.163  -1.032  -1.022   0.179   0.031   0.026  -0.005  -0.172   0.063   0.010  -0.010
 -0.000   0.172  -0.001   0.953   4.075  -0.792  -1.022  -2.221   0.858   0.026   0.063  -0.024  -0.030   0.089   0.178  -0.182
 -0.004  -0.185   0.004  -0.163  -0.792   4.061   0.179   0.858  -2.204  -0.005  -0.024   0.064   0.114   0.004   0.001   0.173
  0.000  -0.232  -0.000  -1.032  -1.022   0.179   1.099   1.096  -0.198  -0.029  -0.028   0.005   0.188  -0.069  -0.011   0.012
  0.000  -0.186   0.000  -1.022  -2.221   0.858   1.096   2.378  -0.929  -0.028  -0.063   0.025   0.034  -0.098  -0.194   0.199
  0.004   0.203  -0.003   0.179   0.858  -2.204  -0.198  -0.929   2.357   0.005   0.025  -0.064  -0.123  -0.004  -0.001  -0.187
 -0.000   0.006  -0.000   0.031   0.026  -0.005  -0.029  -0.028   0.005   0.001   0.001  -0.000  -0.005   0.001   0.001  -0.001
 -0.001   0.006  -0.000   0.026   0.063  -0.024  -0.028  -0.063   0.025   0.001   0.002  -0.001  -0.002   0.003   0.006  -0.006
  0.001  -0.008   0.000  -0.005  -0.024   0.064   0.005   0.025  -0.064  -0.000  -0.001   0.002   0.002  -0.000  -0.001   0.003
 -0.000  -0.076  -0.001  -0.172  -0.030   0.114   0.188   0.034  -0.123  -0.005  -0.002   0.002   1.856  -0.014   0.030  -0.224
 -0.002  -0.207   0.001   0.063   0.089   0.004  -0.069  -0.098  -0.004   0.001   0.003  -0.000  -0.014   1.988  -0.007  -0.025
 -0.000  -0.041   0.001   0.010   0.178   0.001  -0.011  -0.194  -0.001   0.001   0.006  -0.001   0.030  -0.007   1.998   0.067
  0.001  -0.035  -0.001  -0.010  -0.182   0.173   0.012   0.199  -0.187  -0.001  -0.006   0.003  -0.224  -0.025   0.067   1.675
 -0.001  -0.072   0.001  -0.082  -0.039  -0.111   0.090   0.043   0.121  -0.002  -0.002  -0.003   0.030  -0.001  -0.007   0.060
 -0.001  -0.016   0.000   0.061   0.036   0.074  -0.066  -0.039  -0.081   0.002   0.001   0.002  -0.023  -0.007  -0.001   0.026
 -0.002   0.084   0.000  -0.012  -0.034   0.030   0.014   0.036  -0.032  -0.000  -0.001   0.001  -0.007  -0.036   0.002  -0.007
 -0.000   0.027   0.000  -0.039  -0.088   0.005   0.043   0.096  -0.005  -0.001  -0.003   0.000  -0.001   0.003  -0.042  -0.015
  0.000  -0.067   0.000   0.037   0.064   0.094  -0.040  -0.070  -0.102   0.001   0.002   0.003   0.025  -0.008  -0.015  -0.002
 -0.001   0.041   0.000   0.034   0.047   0.002  -0.037  -0.051  -0.002   0.001   0.001  -0.000  -0.004   0.007   0.004  -0.012
 -0.000  -0.002   0.000   0.008   0.005   0.008  -0.008  -0.006  -0.010   0.000   0.000   0.000   0.005  -0.001  -0.000   0.003
  0.000   0.010   0.000  -0.002  -0.005   0.005   0.001   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.004   0.001  -0.001
  0.000   0.003   0.000  -0.005  -0.011   0.000   0.005   0.011  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.004  -0.002
 -0.000  -0.007  -0.000   0.005   0.009   0.010  -0.006  -0.009  -0.011   0.000   0.000   0.000   0.003  -0.001  -0.002   0.009
  0.000   0.005   0.000   0.004   0.005   0.001  -0.004  -0.006  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.002
  0.001  -0.021  -0.000  -0.039  -0.040  -0.001   0.032   0.041  -0.001  -0.001  -0.001   0.000   0.005  -0.004   0.002  -0.000
  0.001  -0.013  -0.000   0.020   0.044  -0.099  -0.018  -0.050   0.091   0.000   0.001  -0.002  -0.010   0.006   0.001  -0.011
 -0.001   0.014   0.000  -0.034  -0.075   0.024   0.034   0.067  -0.026  -0.001  -0.002   0.001  -0.000  -0.003  -0.004   0.001
 -0.002   0.026   0.000   0.034   0.011  -0.001  -0.025  -0.012  -0.001   0.001   0.000  -0.000  -0.003   0.006  -0.006  -0.004
  0.001  -0.007  -0.000   0.026   0.074  -0.052  -0.029  -0.073   0.052   0.001   0.002  -0.001   0.001   0.000   0.010  -0.005
  0.001  -0.025  -0.000   0.004  -0.044   0.027   0.006   0.038  -0.024  -0.000  -0.001   0.001  -0.001   0.002  -0.001   0.008
 -0.001   0.009   0.000   0.001  -0.001  -0.011   0.002   0.002   0.006  -0.000  -0.000  -0.000   0.005  -0.002   0.000  -0.001
  0.000  -0.001  -0.000  -0.006  -0.003  -0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.011  -0.001  -0.003   0.006   0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 -0.000   0.001   0.000  -0.003  -0.010   0.002   0.002   0.004  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.001   0.000   0.006   0.001  -0.001  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
  0.000  -0.000  -0.000   0.002   0.007  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.001   0.000   0.004  -0.006   0.004   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000
 -0.000   0.001  -0.000   0.002   0.000  -0.003  -0.000  -0.000   0.001   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  -0.001  -0.002  -0.001   0.002   0.002   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001   0.093  -0.001  -0.059  -0.040  -0.206   0.065   0.046   0.225  -0.002  -0.001  -0.007   0.126   0.033  -0.026   0.183
  0.000  -0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.001  -0.059  -0.000   0.009  -0.003   0.061  -0.005   0.005  -0.069   0.001   0.000   0.002  -0.049  -0.016   0.026  -0.052
 -0.002  -0.040  -0.000  -0.003  -0.001   0.029   0.005   0.009  -0.038   0.000   0.001   0.000  -0.014  -0.009  -0.001  -0.016
 -0.001  -0.206   0.001   0.061   0.029   0.377  -0.068  -0.037  -0.401   0.002   0.000   0.014  -0.246  -0.051   0.053  -0.360
  0.002   0.065  -0.000  -0.005   0.005  -0.068   0.001  -0.006   0.077  -0.000  -0.000  -0.002   0.054   0.017  -0.028   0.057
  0.002   0.046  -0.000   0.005   0.009  -0.037  -0.006  -0.018   0.047  -0.000  -0.000  -0.001   0.015   0.009   0.001   0.017
  0.001   0.225  -0.001  -0.069  -0.038  -0.401   0.077   0.047   0.426  -0.002  -0.001  -0.013   0.267   0.055  -0.057   0.392
 -0.000  -0.002   0.000   0.001   0.000   0.002  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.007   0.000   0.002   0.000   0.014  -0.002  -0.001  -0.013   0.000   0.000   0.000  -0.009  -0.002   0.002  -0.013
  0.001   0.126  -0.001  -0.049  -0.014  -0.246   0.054   0.015   0.267  -0.002  -0.000  -0.009   0.148   0.033  -0.030   0.220
  0.000   0.033  -0.000  -0.016  -0.009  -0.051   0.017   0.009   0.055  -0.001  -0.000  -0.002   0.033   0.010  -0.007   0.047
 -0.000  -0.026   0.000   0.026  -0.001   0.053  -0.028   0.001  -0.057   0.001  -0.000   0.002  -0.030  -0.007   0.007  -0.046
  0.001   0.183  -0.001  -0.052  -0.016  -0.360   0.057   0.017   0.392  -0.002  -0.000  -0.013   0.220   0.047  -0.046   0.327
 -0.000  -0.026   0.000   0.007  -0.020   0.048  -0.007   0.023  -0.052   0.000  -0.001   0.002  -0.037  -0.006   0.010  -0.056
  0.000  -0.016   0.000   0.006   0.004   0.031  -0.007  -0.004  -0.032   0.000   0.000   0.001  -0.027  -0.005   0.002  -0.036
 -0.001  -0.002  -0.000   0.000  -0.001   0.005   0.000   0.001  -0.006  -0.000  -0.000   0.000  -0.003  -0.006   0.002  -0.005
 -0.000   0.003  -0.000  -0.002  -0.002  -0.005   0.002   0.002   0.005  -0.000  -0.000  -0.000   0.003   0.002  -0.004   0.009
  0.001  -0.025   0.000   0.010   0.006   0.048  -0.010  -0.006  -0.050   0.000   0.000   0.002  -0.036  -0.007   0.008  -0.058
 -0.001   0.007  -0.000  -0.002   0.000  -0.012   0.002   0.001   0.013  -0.000   0.000  -0.000   0.007  -0.001  -0.003   0.013
 -0.000  -0.002   0.000   0.000  -0.000   0.002  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.001  -0.001   0.001  -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  -0.001   0.001  -0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.001   0.000
 -0.001  -0.002   0.000   0.000  -0.000   0.003  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.002  -0.001   0.000  -0.002
  0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.002   0.004   0.000  -0.003   0.000  -0.004  -0.000  -0.002   0.006  -0.000   0.000  -0.000   0.005   0.004  -0.004   0.005
  0.001   0.005  -0.000   0.001  -0.002  -0.010   0.003   0.003   0.007  -0.000  -0.000  -0.000   0.014   0.004  -0.002   0.014
 -0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.002   0.002   0.003  -0.000
 -0.002  -0.002  -0.000   0.001  -0.000  -0.001   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.003  -0.003   0.003  -0.004
 -0.000  -0.001   0.000  -0.001   0.002   0.002   0.001   0.003  -0.004  -0.000  -0.000   0.000  -0.003   0.001   0.001   0.007
  0.002   0.002   0.000   0.002  -0.001   0.002  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.000  -0.000  -0.002   0.000  -0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.005  -0.001   0.002   0.001
  0.001  -0.000   0.000  -0.003  -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  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001   0.000
 -0.001   0.000  -0.000   0.002   0.002  -0.001   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   0.002  -0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.001  -0.000   0.000  -0.000  -0.003   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   0.001  -0.001   0.000   0.000   0.001   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.001


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


    FORLOC:  cpu time      0.0044: real time      0.0045
    FORNL :  cpu time      0.2661: real time      0.2667
    STRESS:  cpu time      2.8707: real time      2.8784
    FORCOR:  cpu time      0.4890: real time      0.4902
    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  1008.25179  1008.25179  1008.25179
  Ewald    -751.37344 -1988.94951 -4052.97973 -1961.81063     9.70687 -3403.41235
  Hartree 22270.56492 21345.01323 19288.85923 -1840.52457  -122.36513 -3152.76263
  E(xc)   -4573.80872 -4573.50463 -4573.25123    -0.48258    -0.17071    -0.26272
  Local  -36928.95137-34771.40868-30622.32192  3825.58290   127.74341  6551.83422
  n-local   474.94377   454.72242   452.94343     0.17844     5.69682    -0.95429
  augment  3751.57233  3755.81410  3750.75260    -4.01271    -6.15197     2.93237
  Kinetic 14749.46755 14770.21491 14747.61802   -18.67354   -14.23434     2.78269
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.66682     0.15363    -0.12780     0.25731     0.22495     0.15729
  in kB       0.47058     0.10842    -0.09019     0.18159     0.15875     0.11100
  external pressure =        0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2270.30
      direct lattice vectors                 reciprocal lattice vectors
    13.810053059  0.073081320  0.133295445     0.072195206  0.041965119 -0.000648855
    -6.839227283 11.764859171 -0.070438110    -0.000449678  0.084738259  0.000129772
     0.137191667 -0.020607812 13.931872331    -0.000693013  0.000026920  0.071784725

  length of vectors
    13.810889691 13.608523162 13.932563041     0.083508323  0.084739552  0.071788076


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.762E+03 -.305E+03 -.141E+03   0.763E+03 0.300E+03 0.137E+03   -.128E+01 0.532E+01 0.417E+01
   0.201E+03 -.583E+02 0.286E+03   -.200E+03 0.625E+02 -.280E+03   -.106E+01 -.427E+01 -.603E+01
   -.345E+02 -.313E+03 -.225E+03   0.366E+02 0.322E+03 0.231E+03   -.209E+01 -.880E+01 -.642E+01
   -.222E+03 0.259E+03 0.635E+03   0.230E+03 -.266E+03 -.658E+03   -.670E+01 0.714E+01 0.227E+02
   0.222E+03 0.220E+03 -.173E+03   -.222E+03 -.220E+03 0.173E+03   0.181E+00 -.244E+00 0.516E+00
   -.188E+02 -.255E+03 -.272E+03   0.162E+02 0.254E+03 0.273E+03   0.246E+01 -.960E-02 -.594E+00
   0.272E+03 0.894E+02 -.153E+03   -.263E+03 -.988E+02 0.149E+03   -.865E+01 0.939E+01 0.365E+01
   0.319E+02 0.226E+03 0.396E+03   -.418E+02 -.219E+03 -.391E+03   0.993E+01 -.652E+01 -.567E+01
   -.405E+02 0.341E+03 0.237E+03   0.401E+02 -.340E+03 -.235E+03   0.320E+00 -.467E+00 -.165E+01
   -.193E+03 -.174E+03 0.138E+03   0.193E+03 0.166E+03 -.139E+03   0.344E+00 0.843E+01 0.182E+01
   -.633E+01 0.269E+03 0.239E+03   0.147E+02 -.274E+03 -.236E+03   -.834E+01 0.538E+01 -.289E+01
   -.280E+03 0.481E+02 -.288E+03   0.279E+03 -.519E+02 0.280E+03   0.582E+00 0.385E+01 0.787E+01
   -.244E+02 -.261E+03 -.168E+03   0.199E+02 0.257E+03 0.170E+03   0.443E+01 0.322E+01 -.272E+01
   -.416E+02 0.226E+03 0.232E+03   0.385E+02 -.224E+03 -.231E+03   0.300E+01 -.136E+01 -.880E+00
   -.199E+03 -.286E+03 0.210E+03   0.199E+03 0.282E+03 -.213E+03   0.414E+00 0.389E+01 0.245E+01
   0.753E+02 0.220E+03 0.315E+03   -.733E+02 -.224E+03 -.315E+03   -.192E+01 0.445E+01 0.170E+00
   -.195E+03 0.832E+02 -.215E+03   0.195E+03 -.821E+02 0.218E+03   -.917E-02 -.113E+01 -.255E+01
   -.250E+03 -.722E+02 -.306E+03   0.249E+03 0.727E+02 0.301E+03   0.143E+01 -.625E+00 0.493E+01
   0.360E+03 -.604E+02 0.216E+03   -.362E+03 0.638E+02 -.205E+03   0.140E+01 -.339E+01 -.109E+02
   0.208E+03 -.357E+02 0.140E+03   -.207E+03 0.406E+02 -.144E+03   -.144E+01 -.488E+01 0.415E+01
   -.108E+02 -.259E+03 -.172E+03   0.586E+00 0.257E+03 0.179E+03   0.103E+02 0.149E+01 -.701E+01
   0.171E+03 0.197E+03 -.166E+03   -.173E+03 -.189E+03 0.169E+03   0.268E+01 -.835E+01 -.341E+01
   0.264E+01 -.273E+03 -.280E+03   0.215E+00 0.272E+03 0.275E+03   -.293E+01 0.424E+00 0.482E+01
   0.116E+03 0.250E+02 -.630E+02   -.116E+03 -.199E+02 0.627E+02   -.168E+00 -.526E+01 0.413E+00
   0.118E+03 0.666E+02 -.939E+02   -.117E+03 -.699E+02 0.915E+02   -.114E+01 0.345E+01 0.264E+01
   -.108E+03 -.115E+03 -.921E+02   0.104E+03 0.122E+03 0.968E+02   0.450E+01 -.713E+01 -.482E+01
   0.880E+02 -.805E+02 0.110E+03   -.884E+02 0.802E+02 -.107E+03   0.437E+00 0.317E+00 -.316E+01
   0.955E+02 -.751E+02 0.117E+03   -.952E+02 0.760E+02 -.122E+03   -.318E+00 -.975E+00 0.482E+01
   -.533E+02 0.659E+02 -.123E+03   0.550E+02 -.651E+02 0.122E+03   -.180E+01 -.924E+00 0.908E+00
   -.117E+03 0.737E+02 -.104E+03   0.118E+03 -.712E+02 0.103E+03   -.414E+00 -.270E+01 0.174E+01
   -.617E+02 0.903E+02 -.115E+03   0.615E+02 -.912E+02 0.113E+03   0.224E+00 0.960E+00 0.203E+01
   0.116E+03 0.138E+03 0.613E+02   -.117E+03 -.133E+03 -.617E+02   0.450E+00 -.506E+01 0.493E+00
   -.666E+02 -.341E+02 -.468E+02   0.624E+02 0.332E+02 0.509E+02   0.431E+01 0.948E+00 -.450E+01
   -.136E+03 -.367E+02 0.807E+02   0.141E+03 0.350E+02 -.800E+02   -.506E+01 0.165E+01 -.789E+00
   -.115E+03 -.508E+02 0.777E+02   0.115E+03 0.524E+02 -.785E+02   -.729E+00 -.185E+01 0.816E+00
   0.575E+02 -.708E+02 0.115E+03   -.567E+02 0.652E+02 -.120E+03   -.762E+00 0.567E+01 0.546E+01
   0.871E+02 0.495E+02 -.204E+02   -.849E+02 -.504E+02 0.243E+02   -.227E+01 0.948E+00 -.407E+01
   -.120E+03 0.200E+03 -.149E+03   0.155E+03 -.202E+03 0.154E+03   -.355E+02 0.195E+01 -.525E+01
   -.190E+03 0.221E+03 -.103E+03   0.207E+03 -.238E+03 0.989E+02   -.166E+02 0.168E+02 0.398E+01
   0.732E+02 -.139E+03 -.290E+03   -.541E+02 0.148E+03 0.316E+03   -.191E+02 -.833E+01 -.259E+02
   -.840E+02 -.143E+03 0.332E+03   0.106E+03 0.137E+03 -.355E+03   -.220E+02 0.557E+01 0.230E+02
   0.298E+03 -.199E+02 0.354E+03   -.295E+03 0.526E+02 -.383E+03   -.324E+01 -.330E+02 0.292E+02
   0.450E+02 -.138E+03 -.355E+03   -.253E+02 0.150E+03 0.381E+03   -.198E+02 -.121E+02 -.269E+02
   -.122E+03 -.115E+03 0.272E+03   0.152E+03 0.961E+02 -.281E+03   -.303E+02 0.192E+02 0.978E+01
   -.123E+03 -.213E+03 -.232E+03   0.136E+03 0.229E+03 0.239E+03   -.130E+02 -.160E+02 -.675E+01
   0.183E+03 -.210E+03 0.134E+03   -.201E+03 0.226E+03 -.133E+03   0.182E+02 -.161E+02 -.107E+01
   0.144E+03 -.238E+03 0.661E+02   -.156E+03 0.257E+03 -.575E+02   0.122E+02 -.187E+02 -.861E+01
   -.260E+03 -.437E+02 -.119E+03   0.280E+03 0.311E+02 0.116E+03   -.201E+02 0.125E+02 0.210E+01
   -.618E+02 -.157E+03 0.342E+03   0.847E+02 0.148E+03 -.366E+03   -.229E+02 0.907E+01 0.235E+02
   0.920E+02 0.115E+03 -.336E+03   -.108E+03 -.102E+03 0.363E+03   0.162E+02 -.123E+02 -.276E+02
   0.260E+02 0.153E+03 0.160E+03   -.557E+02 -.166E+03 -.172E+03   0.296E+02 0.139E+02 0.125E+02
   0.512E+02 0.129E+03 -.347E+03   -.730E+02 -.123E+03 0.373E+03   0.219E+02 -.616E+01 -.258E+02
   -.195E+03 0.158E+03 0.288E+03   0.190E+03 -.173E+03 -.308E+03   0.427E+01 0.152E+02 0.204E+02
   0.101E+03 0.137E+03 -.308E+03   -.123E+03 -.128E+03 0.327E+03   0.223E+02 -.920E+01 -.192E+02
   -.655E+02 0.159E+03 0.307E+03   0.455E+02 -.172E+03 -.330E+03   0.200E+02 0.129E+02 0.237E+02
   0.151E+02 -.261E+03 0.118E+02   -.274E+02 0.269E+03 -.890E+01   0.123E+02 -.795E+01 -.289E+01
   -.824E+02 -.176E+03 -.165E+03   0.802E+02 0.182E+03 0.177E+03   0.232E+01 -.542E+01 -.117E+02
   0.390E+03 -.481E+02 0.221E+03   -.419E+03 0.340E+02 -.232E+03   0.297E+02 0.143E+02 0.111E+02
   -.127E+03 0.354E+03 -.197E+02   0.153E+03 -.370E+03 0.336E+02   -.259E+02 0.163E+02 -.139E+02
   -.484E+02 -.105E+03 -.214E+03   0.488E+02 0.105E+03 0.214E+03   -.404E+00 0.243E+00 -.123E+00
   0.348E+03 0.763E+02 0.141E+03   -.370E+03 -.104E+03 -.144E+03   0.223E+02 0.278E+02 0.332E+01
   -.195E+03 0.265E+03 0.111E+03   0.230E+03 -.275E+03 -.114E+03   -.351E+02 0.960E+01 0.358E+01
   0.423E+03 0.316E+02 -.132E+03   -.446E+03 -.327E+02 0.144E+03   0.230E+02 0.101E+01 -.125E+02
   0.242E+01 0.383E+03 -.121E+03   0.152E+02 -.399E+03 0.145E+03   -.177E+02 0.161E+02 -.244E+02
   0.697E+02 -.363E+03 0.568E+02   -.915E+02 0.377E+03 -.749E+02   0.219E+02 -.147E+02 0.182E+02
   -.372E+03 0.820E+02 -.702E+01   0.398E+03 -.670E+02 -.736E+01   -.261E+02 -.151E+02 0.145E+02
   0.156E+03 -.341E+03 -.255E+01   -.187E+03 0.357E+03 -.750E+01   0.310E+02 -.155E+02 0.100E+02
   0.546E+02 -.347E+03 0.106E+03   -.799E+02 0.362E+03 -.128E+03   0.253E+02 -.154E+02 0.224E+02
   -.314E+03 -.949E+02 -.217E+03   0.333E+03 0.126E+03 0.225E+03   -.196E+02 -.310E+02 -.829E+01
   -.270E+03 -.971E+02 -.162E+03   0.283E+03 0.116E+03 0.155E+03   -.129E+02 -.191E+02 0.667E+01
   0.308E+03 0.342E+03 -.193E+03   -.313E+03 -.374E+03 0.204E+03   0.502E+01 0.319E+02 -.117E+02
   0.582E+02 0.203E+03 0.115E+03   -.566E+02 -.208E+03 -.124E+03   -.151E+01 0.455E+01 0.849E+01
   0.442E+02 0.127E+03 0.218E+03   -.634E+02 -.117E+03 -.219E+03   0.192E+02 -.998E+01 0.106E+01
   -.967E+02 -.244E+03 -.401E+03   0.107E+03 0.253E+03 0.422E+03   -.102E+02 -.878E+01 -.213E+02
   -.711E+02 -.301E+03 -.363E+03   0.742E+02 0.315E+03 0.380E+03   -.305E+01 -.143E+02 -.171E+02
   0.187E+03 0.143E+03 -.314E+03   -.213E+03 -.128E+03 0.338E+03   0.270E+02 -.156E+02 -.241E+02
   0.803E+01 0.210E+03 0.315E+03   -.283E+02 -.221E+03 -.340E+03   0.204E+02 0.115E+02 0.252E+02
   -.807E+02 0.146E+03 0.540E+02   0.964E+02 -.188E+03 -.562E+02   -.157E+02 0.417E+02 0.242E+01
   0.851E+02 0.246E+03 -.375E+03   -.966E+02 -.246E+03 0.408E+03   0.116E+02 -.383E+00 -.328E+02
   0.486E+02 0.328E+03 0.357E+03   -.526E+02 -.342E+03 -.374E+03   0.405E+01 0.144E+02 0.167E+02
   0.236E+03 -.107E+02 -.235E+03   -.243E+03 -.131E+02 0.261E+03   0.721E+01 0.239E+02 -.254E+02
   -.144E+03 -.122E+03 0.318E+03   0.164E+03 0.993E+02 -.339E+03   -.203E+02 0.225E+02 0.212E+02
   -.152E+03 -.167E+03 0.368E+03   0.172E+03 0.158E+03 -.398E+03   -.197E+02 0.899E+01 0.300E+02
   -.306E+02 -.165E+03 -.361E+03   0.502E+02 0.169E+03 0.385E+03   -.196E+02 -.422E+01 -.248E+02
   0.130E+03 0.257E+03 0.503E+03   -.139E+03 -.270E+03 -.528E+03   0.930E+01 0.132E+02 0.254E+02
   0.243E+03 -.308E+02 0.290E+03   -.242E+03 0.543E+02 -.306E+03   -.113E+01 -.237E+02 0.157E+02
   -.142E+03 0.297E+02 -.372E+03   0.139E+03 -.488E+02 0.397E+03   0.232E+01 0.192E+02 -.252E+02
   0.221E+03 -.364E+02 0.232E+03   -.218E+03 0.632E+02 -.235E+03   -.275E+01 -.268E+02 0.288E+01
   0.173E+03 0.916E+02 0.329E+03   -.170E+03 -.800E+02 -.346E+03   -.327E+01 -.116E+02 0.175E+02
   -.178E+03 0.286E+02 -.315E+03   0.171E+03 -.536E+02 0.330E+03   0.753E+01 0.250E+02 -.149E+02
   -.310E+03 0.493E+02 -.277E+03   0.315E+03 -.730E+02 0.288E+03   -.478E+01 0.239E+02 -.105E+02
   0.167E+03 -.385E+03 -.345E+01   -.175E+03 0.405E+03 0.688E+01   0.791E+01 -.202E+02 -.358E+01
   0.194E+03 -.437E+03 0.403E+02   -.199E+03 0.461E+03 -.426E+02   0.535E+01 -.242E+02 0.237E+01
   0.845E+02 0.182E+03 -.462E+02   -.821E+02 -.187E+03 0.234E+02   -.234E+01 0.493E+01 0.229E+02
   0.188E+02 -.160E+03 -.146E+03   -.325E+02 0.173E+03 0.118E+03   0.138E+02 -.130E+02 0.287E+02
   0.953E+02 0.113E+03 -.506E+02   -.922E+02 -.105E+03 0.242E+02   -.316E+01 -.774E+01 0.264E+02
   0.323E+03 0.317E+03 0.985E+02   -.341E+03 -.329E+03 -.110E+03   0.182E+02 0.124E+02 0.117E+02
   -.322E+03 -.660E+02 -.473E+02   0.343E+03 0.772E+02 0.242E+02   -.215E+02 -.112E+02 0.232E+02
   -.358E+03 -.119E+03 -.260E+02   0.375E+03 0.134E+03 0.155E+01   -.166E+02 -.144E+02 0.245E+02
   -.322E+01 -.314E+03 -.798E+02   0.127E+01 0.337E+03 0.610E+02   0.194E+01 -.231E+02 0.189E+02
   0.306E+03 0.827E+02 0.393E+02   -.321E+03 -.961E+02 -.133E+02   0.153E+02 0.134E+02 -.260E+02
   -.217E+02 0.196E+03 0.229E+02   0.224E+02 -.197E+03 0.582E+00   -.799E+00 0.745E+00 -.238E+02
   0.361E+03 0.125E+03 0.158E+03   -.382E+03 -.141E+03 -.152E+03   0.208E+02 0.164E+02 -.570E+01
   0.307E+03 -.163E+02 0.552E+02   -.338E+03 0.147E+02 -.593E+02   0.313E+02 0.159E+01 0.410E+01
   -.268E+03 0.455E+03 -.962E+02   0.279E+03 -.478E+03 0.104E+03   -.114E+02 0.232E+02 -.817E+01
   -.101E+03 0.380E+03 0.223E+02   0.105E+03 -.403E+03 -.168E+02   -.408E+01 0.233E+02 -.538E+01
   -.225E+03 -.226E+03 0.357E+02   0.246E+03 0.238E+03 -.779E+01   -.203E+02 -.125E+02 -.278E+02
   -.181E+03 -.247E+03 0.594E+02   0.184E+03 0.261E+03 -.365E+02   -.381E+01 -.141E+02 -.231E+02
   -.596E+02 -.120E+03 0.594E+02   0.560E+02 0.111E+03 -.400E+02   0.359E+01 0.942E+01 -.195E+02
 -----------------------------------------------------------------------------------------------
   -.186E+02 -.295E+02 -.384E+01   0.188E-11 0.105E-11 -.136E-11   0.186E+02 0.297E+02 0.448E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87751      7.25430      7.92679        -0.024882     -0.042793      0.015590
     -1.20475      2.69339     12.28702        -0.037358      0.016638      0.199149
     12.20278      2.83925      1.56890         0.057151     -0.034396      0.002924
      2.53244     10.09036      5.38397         0.488184      0.141358     -0.053285
      4.01013      3.79473      6.27916         0.014445      0.051157      0.091112
     -1.24858     10.52751     10.83049        -0.137212     -0.124558     -0.120757
      5.11705      9.23532      1.59780        -0.036974      0.007649     -0.024052
      8.30242      1.39552      3.06582         0.093438      0.024611     -0.008991
      8.65959      9.01904     12.70295        -0.085685      0.056479      0.136588
     -3.70249     11.59116     12.65886        -0.141508     -0.007794      0.037468
      5.58326      8.96659     12.47136         0.009191      0.006109      0.078211
      8.30670      9.20560      1.72580        -0.050665      0.036387      0.029549
      1.47023      2.75127      1.69030        -0.011495     -0.026837      0.018211
     -1.23483      5.22447      7.56286        -0.024959     -0.003231     -0.003698
      9.74893      4.13623      3.26113        -0.013191      0.004462      0.040786
      5.36512      1.41596      3.01307         0.053643      0.004530      0.015706
      1.75721      5.25883     10.89147        -0.006671     -0.043341      0.012685
      8.57329      1.31775      6.01976        -0.007761     -0.041494     -0.057359
     -1.47170     10.55116      7.82473        -0.015195     -0.020889     -0.011265
      5.21958      6.86118      3.43358        -0.059367      0.095685     -0.032065
      1.82526     10.57848     10.87637         0.125429      0.039659     -0.047453
     -2.70860      7.86554     10.71168         0.011324      0.031497     -0.003300
      8.49668      6.43040      6.49137        -0.072952     -0.054140     -0.000375
     -1.29597      5.19276     10.79354        -0.106377      0.079226      0.052993
      5.61475      1.34751      6.23912         0.001034      0.060983      0.053175
      5.42236      6.53781      6.57711        -0.033371      0.103817     -0.025330
     -2.89478      7.76472      7.57636        -0.075165      0.008034     -0.047906
      3.73966      4.01385      3.24870        -0.029808     -0.030255      0.123973
      3.23105      7.92218     10.90243        -0.039760      0.001794     -0.166162
     10.22187      3.95999      6.32711        -0.067667     -0.126180      0.043712
      2.96612      0.07349      1.87195         0.029899      0.031520      0.014615
      1.81400      5.17715      7.63436        -0.125647      0.228562      0.028822
      1.69013     10.30588      7.71294        -0.091449     -0.060142     -0.263496
      1.85197      2.62607     12.41473         0.217145     -0.105757     -0.034880
      8.22585      6.65634      3.29544        -0.013954     -0.103853      0.008276
     11.07455      0.06437     12.31601         0.089116     -0.157129     -0.083948
     10.72369      0.24603      1.39533         0.023278      0.021676      0.021545
     11.94413      1.15098      1.53172        -0.021636     -0.011040     -0.021618
     -1.33831      8.90769     10.62644         0.017536      0.159318     -0.004367
      0.09254      5.36517     11.39875         0.044123     -0.006288      0.011676
     -1.83130      6.77525      7.03903        -0.019302     -0.027451     -0.007394
      2.44309      6.40897      7.00600        -0.056626     -0.148116      0.034539
      7.03080      1.59616      6.78281         0.023161     -0.021806      0.010575
      5.20374     10.70903     12.09012        -0.108520      0.168069     -0.032950
      6.62285      9.67270      1.83313         0.142836      0.014522      0.034401
     -5.07247     10.57399     12.66994         0.056346      0.025439     -0.006324
      8.50542      2.93530      3.42131         0.026213      0.014652     -0.008897
      5.12435      4.96571      6.37589        -0.071965     -0.135175     -0.012963
      4.72514      3.02724      2.64859         0.069321     -0.061419     -0.051046
      2.43161      9.08081     11.51403        -0.030587      0.031983     -0.021043
      0.23579     10.08179      7.47728        -0.125526     -0.025228      0.084621
      9.17678      4.87505      6.98197        -0.032870      0.027107      0.014889
      0.34910      2.39071     11.96828        -0.067010     -0.016965     -0.069482
      1.97825      1.19603      2.24161        -0.040568      0.051521      0.025798
      6.78579      6.44351      2.79989        -0.005489     -0.003152     -0.030313
     10.98225      3.50438      2.27165        -0.019024      0.028512      0.004137
     -2.30393     11.08818     11.87023         0.122248     -0.041241      0.005588
     -1.81707      3.77994     11.25617         0.002183      0.039355     -0.039505
     11.55194      4.03243      7.07266         0.043369      0.001484      0.047758
      6.71122      3.05078      9.87519        -0.013020     -0.000586     -0.019321
     -1.76771     11.77222      6.58008        -0.002112     -0.087326      0.009384
      4.69168      8.02588     11.28790        -0.030991     -0.042325     -0.005351
      4.52944      8.23904      2.70345         0.000674     -0.125681      0.100445
      4.18333      0.18735      2.80551        -0.016038      0.014338      0.020093
     -4.19874      7.60677      6.78178         0.014437     -0.002721      0.029244
      2.37115      3.80765     11.60723        -0.009931     -0.085640      0.052868
      2.39788      3.96144      2.56358        -0.094581     -0.016574     -0.061206
      9.85222      0.03588     11.44616        -0.037207     -0.022980     -0.044688
      8.67709      8.07509      3.04978        -0.004516      0.110415     -0.001871
      2.20475     11.42274      6.63494        -0.011250      0.169510      0.052749
      2.70827      3.94730      7.23571         0.143724     -0.164024     -0.104989
     -4.05729      8.37586     11.55755         0.091508     -0.046553     -0.086941
      9.48842      0.85847      2.00715        -0.034126      0.034664     -0.003009
     -0.18328      2.98114      2.06552        -0.007291      0.005791      0.019021
      0.25310     10.93239     11.28715        -0.017482      0.055025     -0.045331
     -2.24669      6.23456     11.29193         0.063635     -0.081327     -0.008136
      0.42427      4.94048      7.06324         0.083714     -0.017409      0.017671
      2.45366      9.20217      6.86450         0.040076     -0.176507      0.148500
      4.69589      2.44644      6.86459         0.012647     -0.038459     -0.011100
      7.19239      8.62337     12.16959        -0.024987     -0.015358     -0.023203
      4.15365     10.65221      1.90511         0.007754      0.015200      0.016496
      2.61936      1.39618     12.04956        -0.090522      0.173815      0.022868
      9.14909      5.63946      2.62460        -0.025363      0.012948     -0.007579
      6.85219      6.60075      7.12935         0.015150     -0.005355      0.048048
      6.91726      1.06549      2.37278        -0.119033      0.014749     -0.042489
     -2.39719      9.18423      7.33407        -0.039834     -0.028892     -0.017727
      2.67055      6.60033     11.43539         0.047689      0.113633      0.019002
      4.24863      5.42413      3.26437         0.032264      0.085467      0.012374
     11.78221      1.40405     12.06800         0.040237      0.036296      0.004318
     -4.52377     10.50648      2.04695        -0.010677     -0.061426      0.026423
      9.73794      2.49507      6.44161         0.053181      0.068095     -0.013277
     -1.47848      3.13504     13.78266         0.061208     -0.012900     -0.149579
     -1.50715     11.21478      9.36366        -0.074387     -0.018411      0.100348
     -1.21531      5.10732      9.28549         0.021372      0.009227     -0.023278
      3.07733      8.01712      9.37801         0.007598      0.014695      0.173822
      5.61859      1.54847      4.75151         0.014899      0.022466     -0.057536
      4.74551      8.82585      0.10795         0.018219      0.013259     -0.097363
      3.45254      0.28938      0.44852         0.000390      0.017977      0.008780
     10.43720      4.34962      4.87691         0.012588      0.022262     -0.078160
      5.31756      7.16744      5.18433        -0.012732     -0.017698      0.056603
     -3.16715      7.47486      9.03366        -0.031620     -0.035081      0.023629
      1.81170      5.18650      9.15195        -0.007487     -0.032999     -0.161703
      3.49145      3.59237      4.76299        -0.000281     -0.009371     -0.148249
     10.48963      0.11950     13.79977         0.004792     -0.018913      0.044879
      8.74861      8.45106      0.26605        -0.006928     -0.003240     -0.043756
      8.56988      0.57160      4.45316         0.006976      0.011311      0.046486
      2.15289     10.63642      9.07660         0.116016      0.042448      0.165734
      1.84841      2.95567     13.89741        -0.019689     -0.002168     -0.036957
      8.23609      6.36199      4.79962        -0.021084     -0.026792      0.064167
 -----------------------------------------------------------------------------------
    total drift:                               -0.076717      0.141774      0.638422


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -995.90205236 eV

  energy  without entropy=     -995.90073875  energy(sigma->0) =     -995.90139555
 
 d Force = 0.2971953E-01[ 0.723E-02, 0.522E-01]  d Energy = 0.2995686E-01-0.237E-03
 d Force = 0.1511087E+01[ 0.190E+01, 0.112E+01]  d Ewald  = 0.2638271E+01-0.113E+01


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


    POTLOK:  cpu time      2.2867: real time      2.2950


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


 stress matrix after NEB project (eV)
      0.66682      0.25701      0.15729
      0.25731      0.15363      0.22237
      0.15515      0.22495     -0.12780
  FORCES: max atom, RMS     0.511023    0.124472
  FORCE total and by dimension    1.299531    0.488184
  Stress total and by dimension    0.875047    0.666820
 Conjugate gradient step on ions:
 trial-energy change:   -0.029957  1 .order   -0.029851   -0.052406   -0.007296
  (g-gl).g = 0.518E-01      g.g   = 0.583E-01  gl.gl    = 0.106E+00
 g(Force)  = 0.576E-01   g(Stress)= 0.693E-03 ortho     = 0.644E-02
 gamma     =   0.48792
 trial     =   0.85335
 opt step  =   0.98915  (harmonic =   0.99137) maximal distance =0.04312873
 next E    =  -995.902633   (d E  =  -0.03054)


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


    WAVPRE:  cpu time      0.0194: real time      0.0197
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44279.79 KBytes
  max/ min on nodes  :       1641.17        995.12

    ORTHCH:  cpu time      0.1629: real time      0.1635
    POTLOK:  cpu time      2.3433: real time      2.3494
    EDDIAG:  cpu time      0.5299: real time      0.5312
     LOOP+:  cpu time    166.9624: real time    167.4226


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      2.8076: real time      2.8152
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8157: real time      2.8233

 eigenvalue-minimisations  :  2950
 total energy-change (2. order) : 0.8190674E-02  (-0.1316320E+00)
 number of electron     771.0000060 magnetization       2.9947367
 augmentation part      163.8090905 magnetization       0.8892457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28024319
  Ewald energy   TEWEN  =     -6793.45025059
  -Hartree energ DENC   =    -62904.52183325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.32148477
  PAW double counting   =     84301.99584992   -91737.51103849
  entropy T*S    EENTRO =        -0.00124297
  eigenvalues    EBANDS =    -21651.28390696
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.89385277 eV

  energy without entropy =     -995.89260980  energy(sigma->0) =     -995.89323129


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




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


    TRIAL :  cpu time      3.2068: real time      3.2154
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.2083: real time      3.2174

 eigenvalue-minimisations  :  3580
 total energy-change (2. order) :-0.9809669E-02  (-0.9809667E-02)
 number of electron     771.0000060 magnetization       2.9947367
 augmentation part      163.8090905 magnetization       0.8892457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28024319
  Ewald energy   TEWEN  =     -6793.45025059
  -Hartree energ DENC   =    -62904.52183325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.32148477
  PAW double counting   =     84301.99584992   -91737.51103849
  entropy T*S    EENTRO =        -0.00124334
  eigenvalues    EBANDS =    -21651.29371626
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90366244 eV

  energy without entropy =     -995.90241910  energy(sigma->0) =     -995.90304077


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




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


    TRIAL :  cpu time      3.1750: real time      3.1837
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.1766: real time      3.1857

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.3541859E-03  (-0.3541855E-03)
 number of electron     771.0000060 magnetization       2.9947367
 augmentation part      163.8090905 magnetization       0.8892457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28024319
  Ewald energy   TEWEN  =     -6793.45025059
  -Hartree energ DENC   =    -62904.52183325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.32148477
  PAW double counting   =     84301.99584992   -91737.51103849
  entropy T*S    EENTRO =        -0.00124334
  eigenvalues    EBANDS =    -21651.29407044
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90401662 eV

  energy without entropy =     -995.90277328  energy(sigma->0) =     -995.90339495


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




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


    TRIAL :  cpu time      2.6283: real time      2.6352
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6297: real time      2.6370

 eigenvalue-minimisations  :  2790
 total energy-change (2. order) :-0.2502673E-04  (-0.2502705E-04)
 number of electron     771.0000060 magnetization       2.9947367
 augmentation part      163.8090905 magnetization       0.8892457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28024319
  Ewald energy   TEWEN  =     -6793.45025059
  -Hartree energ DENC   =    -62904.52183325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.32148477
  PAW double counting   =     84301.99584992   -91737.51103849
  entropy T*S    EENTRO =        -0.00124334
  eigenvalues    EBANDS =    -21651.29409546
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90404165 eV

  energy without entropy =     -995.90279831  energy(sigma->0) =     -995.90341998


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




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


    TRIAL :  cpu time      2.0840: real time      2.0896
    CORREC:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.1511: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      2.2393: real time      2.2457

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.1956854E-05  (-0.1958038E-05)
 number of electron     771.0000050 magnetization       2.9950697
 augmentation part      163.8085840 magnetization       0.8895931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28024319
  Ewald energy   TEWEN  =     -6793.45025059
  -Hartree energ DENC   =    -62904.52183325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.32148477
  PAW double counting   =     84301.99584992   -91737.51103849
  entropy T*S    EENTRO =        -0.00124334
  eigenvalues    EBANDS =    -21651.29409742
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90404361 eV

  energy without entropy =     -995.90280026  energy(sigma->0) =     -995.90342194


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5186: real time      0.5198
    SETDIJ:  cpu time      1.7586: real time      1.7632
    TRIAL :  cpu time      1.8065: real time      1.8117
    CORREC:  cpu time      3.0821: real time      3.0904
    CHARGE:  cpu time      0.1413: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time      7.3080: real time      7.3282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9005432E-03  (-0.4404047E-04)
 number of electron     771.0000050 magnetization       2.9950450
 augmentation part      163.8102749 magnetization       0.8896887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28024319
  Ewald energy   TEWEN  =     -6793.45025059
  -Hartree energ DENC   =    -62903.68456949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.26882211
  PAW double counting   =     84305.74942956   -91741.25815246
  entropy T*S    EENTRO =        -0.00124869
  eigenvalues    EBANDS =    -21652.08426365
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90314307 eV

  energy without entropy =     -995.90189437  energy(sigma->0) =     -995.90251872


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




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


    POTLOK:  cpu time      0.4676: real time      0.4688
    SETDIJ:  cpu time      1.7644: real time      1.7689
    TRIAL :  cpu time      1.8846: real time      1.8899
    CORREC:  cpu time      3.0996: real time      3.1079
    CHARGE:  cpu time      0.1399: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.3575: real time      7.3773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4825131E-04  (-0.1835071E-03)
 number of electron     771.0000050 magnetization       2.9950011
 augmentation part      163.8105727 magnetization       0.8898778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28024319
  Ewald energy   TEWEN  =     -6793.45025059
  -Hartree energ DENC   =    -62904.04996410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.28526410
  PAW double counting   =     84305.87604277   -91741.53670178
  entropy T*S    EENTRO =        -0.00125775
  eigenvalues    EBANDS =    -21651.58341783
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90319132 eV

  energy without entropy =     -995.90193356  energy(sigma->0) =     -995.90256244


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4448: real time      0.4461
    SETDIJ:  cpu time      1.7916: real time      1.7961
    TRIAL :  cpu time      1.8988: real time      1.9041
    CORREC:  cpu time      3.1434: real time      3.1522
    CHARGE:  cpu time      0.1417: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.4217: real time      7.4419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1874513E-03  (-0.3260387E-04)
 number of electron     771.0000050 magnetization       2.9950063
 augmentation part      163.8096364 magnetization       0.8897401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28024319
  Ewald energy   TEWEN  =     -6793.45025059
  -Hartree energ DENC   =    -62904.46013698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.31436561
  PAW double counting   =     84304.84089159   -91740.40816097
  entropy T*S    EENTRO =        -0.00125648
  eigenvalues    EBANDS =    -21651.29591446
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90337877 eV

  energy without entropy =     -995.90212229  energy(sigma->0) =     -995.90275053


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4474: real time      0.4485
    SETDIJ:  cpu time      1.7918: real time      1.7965
    TRIAL :  cpu time      1.8244: real time      1.8296
    CORREC:  cpu time      3.1091: real time      3.1175
    CHARGE:  cpu time      0.1414: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time      7.3150: real time      7.3352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3218210E-04  (-0.3687793E-04)
 number of electron     771.0000050 magnetization       2.9949945
 augmentation part      163.8100598 magnetization       0.8894351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28024319
  Ewald energy   TEWEN  =     -6793.45025059
  -Hartree energ DENC   =    -62904.31159115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.31008324
  PAW double counting   =     84304.51856916   -91739.96790751
  entropy T*S    EENTRO =        -0.00125890
  eigenvalues    EBANDS =    -21651.55814241
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90341095 eV

  energy without entropy =     -995.90215205  energy(sigma->0) =     -995.90278150


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4628: real time      0.4639
    SETDIJ:  cpu time      1.9807: real time      1.9858
    TRIAL :  cpu time      1.7917: real time      1.7968
    CORREC:  cpu time      3.0612: real time      3.0694
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.4495: real time      7.4697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3790412E-04  (-0.2129142E-04)
 number of electron     771.0000050 magnetization       2.9949762
 augmentation part      163.8109642 magnetization       0.8894027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28024319
  Ewald energy   TEWEN  =     -6793.45025059
  -Hartree energ DENC   =    -62904.32193148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.31024397
  PAW double counting   =     84304.53795825   -91740.00784137
  entropy T*S    EENTRO =        -0.00126275
  eigenvalues    EBANDS =    -21651.52745354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90344885 eV

  energy without entropy =     -995.90218611  energy(sigma->0) =     -995.90281748


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4727: real time      0.4742
    SETDIJ:  cpu time      1.7920: real time      1.7967
    TRIAL :  cpu time      1.8088: real time      1.8140
    CORREC:  cpu time      3.0558: real time      3.0640
    CHARGE:  cpu time      0.1403: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.2711: real time      7.2914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2157362E-04  (-0.1913258E-04)
 number of electron     771.0000050 magnetization       2.9949756
 augmentation part      163.8105399 magnetization       0.8895183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28024319
  Ewald energy   TEWEN  =     -6793.45025059
  -Hartree energ DENC   =    -62904.42752968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.31348278
  PAW double counting   =     84304.73758796   -91740.29599165
  entropy T*S    EENTRO =        -0.00126271
  eigenvalues    EBANDS =    -21651.33659129
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90347043 eV

  energy without entropy =     -995.90220772  energy(sigma->0) =     -995.90283907


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4436: real time      0.4447
    SETDIJ:  cpu time      1.7928: real time      1.7975
    TRIAL :  cpu time      1.8505: real time      1.8557
    CORREC:  cpu time      3.1619: real time      3.1704
    CHARGE:  cpu time      0.1477: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      7.3976: real time      7.4176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1700496E-04  (-0.8120421E-05)
 number of electron     771.0000050 magnetization       2.9949806
 augmentation part      163.8097168 magnetization       0.8896170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28024319
  Ewald energy   TEWEN  =     -6793.45025059
  -Hartree energ DENC   =    -62904.31933178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.30814634
  PAW double counting   =     84304.77067663   -91740.30062308
  entropy T*S    EENTRO =        -0.00126152
  eigenvalues    EBANDS =    -21651.46792704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90348743 eV

  energy without entropy =     -995.90222591  energy(sigma->0) =     -995.90285667


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4441: real time      0.4454
    SETDIJ:  cpu time      1.7768: real time      1.7812
    TRIAL :  cpu time      1.8583: real time      1.8636
    CORREC:  cpu time      3.0994: real time      3.1078
    CHARGE:  cpu time      0.1427: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.3225: real time      7.3428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6129849E-05  (-0.1748558E-04)
 number of electron     771.0000050 magnetization       2.9949676
 augmentation part      163.8087133 magnetization       0.8897960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28024319
  Ewald energy   TEWEN  =     -6793.45025059
  -Hartree energ DENC   =    -62904.19737850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.30260973
  PAW double counting   =     84304.76064089   -91740.23403621
  entropy T*S    EENTRO =        -0.00126409
  eigenvalues    EBANDS =    -21651.64090216
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90349356 eV

  energy without entropy =     -995.90222948  energy(sigma->0) =     -995.90286152


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5257: real time      0.5270
    SETDIJ:  cpu time      1.7854: real time      1.7901
    TRIAL :  cpu time      1.9062: real time      1.9117
    CORREC:  cpu time      3.0769: real time      3.0852
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.4351: real time      7.4551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1737654E-04  (-0.8707271E-05)
 number of electron     771.0000050 magnetization       2.9949512
 augmentation part      163.8086548 magnetization       0.8897336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28024319
  Ewald energy   TEWEN  =     -6793.45025059
  -Hartree energ DENC   =    -62904.12255551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.29746193
  PAW double counting   =     84304.99691097   -91740.45167461
  entropy T*S    EENTRO =        -0.00126752
  eigenvalues    EBANDS =    -21651.72922383
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90351094 eV

  energy without entropy =     -995.90224342  energy(sigma->0) =     -995.90287718


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4546: real time      0.4557
    SETDIJ:  cpu time      1.8010: real time      1.8058
    TRIAL :  cpu time      1.8854: real time      1.8907
    CORREC:  cpu time      3.1828: real time      3.1913
    EDDIAG:  cpu time      0.5001: real time      0.5016
    CHARGE:  cpu time      0.1420: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.9667: real time      7.9903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8520350E-05  (-0.6665252E-05)
 number of electron     771.0000050 magnetization       2.9949499
 augmentation part      163.8081449 magnetization       0.8895153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28024319
  Ewald energy   TEWEN  =     -6793.45025059
  -Hartree energ DENC   =    -62904.15808176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.29769429
  PAW double counting   =     84305.18381908   -91740.67379794
  entropy T*S    EENTRO =        -0.00126763
  eigenvalues    EBANDS =    -21651.65871980
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90351946 eV

  energy without entropy =     -995.90225183  energy(sigma->0) =     -995.90288565


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


  average scaling for gradient   0.5517


 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 -90.3092       2 -54.0336       3 -52.7291       4 -54.6095       5 -54.4124
       6 -50.7456       7 -51.8656       8 -52.7068       9 -50.0952      10-103.7911
      11-104.3295      12-103.9756      13-105.2840      14-105.8856      15-104.9231
      16-105.4220      17-105.7659      18-106.5327      19-105.3084      20-105.3277
      21-105.4778      22-104.0507      23-105.6955      24 -85.0834      25 -85.5126
      26 -84.8184      27 -84.5063      28 -85.3044      29 -84.3697      30 -84.9350
      31 -83.9887      32 -85.3363      33 -86.4170      34 -84.9980      35 -84.1845
      36 -85.9544      37 -86.3007      38-126.4271      39-122.8258      40-125.3410
      41-124.9362      42-125.1835      43-125.8447      44-125.4544      45-123.2972
      46-122.3378      47-124.1373      48-126.5000      49-125.3643      50-124.8277
      51-126.1748      52-125.1170      53-126.1970      54-124.4809      55-124.5877
      56-124.1262      57-122.6166      58-126.1669      59-125.1674      60-125.6827
      61-125.4790      62-124.4866      63-123.7381      64-124.4713      65-124.8474
      66-125.1659      67-125.2429      68-125.6763      69-124.1894      70-127.5755
      71-126.4561      72-122.4052      73-126.5366      74-124.0903      75-123.1770
      76-124.7896      77-125.5730      78-126.9011      79-126.4969      80-122.4008
      81-126.1475      82-124.6315      83-124.4567      84-125.4400      85-124.0871
      86-124.9062      87-124.9325      88-125.4142      89-126.7512      90-124.1825
      91-125.5628      92-125.4908      93-123.0500      94-125.4107      95-124.7265
      96-125.5720      97-123.4389      98-124.1205      99-124.9628     100-125.3917
     101-124.4408     102-125.6342     103-126.4390     104-127.3277     105-122.1658
     106-124.9193     107-126.4827     108-125.2262     109-124.7549
 
 
 
 E-fermi :  -0.8627     XC(G=0):  -6.7843     alpha+bet : -6.1945

 Fermi energy:        -0.8627065591

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5531      1.00000
      2    -140.3598      1.00000
      3    -139.9795      1.00000
      4    -138.6631      1.00000
      5    -138.6403      1.00000
      6    -137.7973      1.00000
      7    -136.6822      1.00000
      8    -136.0265      1.00000
      9    -118.2440      1.00000
     10    -107.3534      1.00000
     11    -106.7091      1.00000
     12    -106.5906      1.00000
     13    -106.5182      1.00000
     14    -106.3006      1.00000
     15    -106.2441      1.00000
     16    -106.1513      1.00000
     17    -106.1312      1.00000
     18    -106.1100      1.00000
     19    -105.7446      1.00000
     20    -105.1525      1.00000
     21    -104.8737      1.00000
     22    -104.7977      1.00000
     23    -104.6138      1.00000
     24     -94.8435      1.00000
     25     -94.7757      1.00000
     26     -94.6740      1.00000
     27     -94.5839      1.00000
     28     -94.5788      1.00000
     29     -94.5748      1.00000
     30     -94.2223      1.00000
     31     -94.1953      1.00000
     32     -94.1734      1.00000
     33     -92.9384      1.00000
     34     -92.9206      1.00000
     35     -92.8739      1.00000
     36     -92.8413      1.00000
     37     -92.8152      1.00000
     38     -92.8054      1.00000
     39     -92.0938      1.00000
     40     -91.9762      1.00000
     41     -91.9683      1.00000
     42     -90.9079      1.00000
     43     -90.8978      1.00000
     44     -90.8839      1.00000
     45     -90.2477      1.00000
     46     -90.2398      1.00000
     47     -90.2336      1.00000
     48     -74.5170      1.00000
     49     -74.3287      1.00000
     50     -73.3791      1.00000
     51     -67.1478      1.00000
     52     -67.0609      1.00000
     53     -67.0352      1.00000
     54     -66.4618      1.00000
     55     -66.4311      1.00000
     56     -66.4222      1.00000
     57     -66.3409      1.00000
     58     -66.3219      1.00000
     59     -66.2948      1.00000
     60     -66.2670      1.00000
     61     -66.2523      1.00000
     62     -66.2234      1.00000
     63     -66.0817      1.00000
     64     -66.0385      1.00000
     65     -66.0214      1.00000
     66     -65.9689      1.00000
     67     -65.9637      1.00000
     68     -65.9258      1.00000
     69     -65.9133      1.00000
     70     -65.9092      1.00000
     71     -65.8885      1.00000
     72     -65.8665      1.00000
     73     -65.8543      1.00000
     74     -65.8466      1.00000
     75     -65.8385      1.00000
     76     -65.8127      1.00000
     77     -65.8003      1.00000
     78     -65.4939      1.00000
     79     -65.4700      1.00000
     80     -65.4573      1.00000
     81     -64.9348      1.00000
     82     -64.8826      1.00000
     83     -64.8234      1.00000
     84     -64.6471      1.00000
     85     -64.6047      1.00000
     86     -64.5594      1.00000
     87     -64.5539      1.00000
     88     -64.5336      1.00000
     89     -64.4868      1.00000
     90     -64.3853      1.00000
     91     -64.3460      1.00000
     92     -64.2942      1.00000
     93     -26.1556      1.00000
     94     -25.9864      1.00000
     95     -25.1336      1.00000
     96     -24.9629      1.00000
     97     -24.8189      1.00000
     98     -24.6596      1.00000
     99     -24.6373      1.00000
    100     -24.3410      1.00000
    101     -24.1880      1.00000
    102     -24.1144      1.00000
    103     -23.8306      1.00000
    104     -23.7686      1.00000
    105     -23.7201      1.00000
    106     -23.6879      1.00000
    107     -23.5670      1.00000
    108     -23.3781      1.00000
    109     -23.3664      1.00000
    110     -23.2799      1.00000
    111     -23.2357      1.00000
    112     -23.1319      1.00000
    113     -23.0094      1.00000
    114     -22.9582      1.00000
    115     -22.7674      1.00000
    116     -22.6660      1.00000
    117     -22.6261      1.00000
    118     -22.4581      1.00000
    119     -22.3736      1.00000
    120     -22.3252      1.00000
    121     -22.2977      1.00000
    122     -22.2728      1.00000
    123     -22.2420      1.00000
    124     -22.1835      1.00000
    125     -22.0889      1.00000
    126     -21.9771      1.00000
    127     -21.9506      1.00000
    128     -21.9490      1.00000
    129     -21.8956      1.00000
    130     -21.8899      1.00000
    131     -21.7742      1.00000
    132     -21.7342      1.00000
    133     -21.6802      1.00000
    134     -21.6564      1.00000
    135     -21.5609      1.00000
    136     -21.5091      1.00000
    137     -21.4643      1.00000
    138     -21.4456      1.00000
    139     -21.3904      1.00000
    140     -21.3881      1.00000
    141     -21.2554      1.00000
    142     -21.2001      1.00000
    143     -21.1495      1.00000
    144     -21.1402      1.00000
    145     -21.1157      1.00000
    146     -21.0356      1.00000
    147     -21.0290      1.00000
    148     -20.8755      1.00000
    149     -20.8251      1.00000
    150     -20.7698      1.00000
    151     -20.6297      1.00000
    152     -20.5910      1.00000
    153     -20.3999      1.00000
    154     -20.2898      1.00000
    155     -20.2473      1.00000
    156     -19.8120      1.00000
    157     -19.6816      1.00000
    158     -19.4835      1.00000
    159     -19.2565      1.00000
    160     -19.0006      1.00000
    161     -18.8599      1.00000
    162     -18.5492      1.00000
    163     -18.4795      1.00000
    164     -18.3196      1.00000
    165     -14.4869      1.00000
    166     -13.5548      1.00000
    167     -13.2383      1.00000
    168     -12.7839      1.00000
    169     -12.3917      1.00000
    170     -12.2491      1.00000
    171     -12.1631      1.00000
    172     -12.0039      1.00000
    173     -11.8484      1.00000
    174     -11.6186      1.00000
    175     -11.4369      1.00000
    176     -11.3246      1.00000
    177     -11.1731      1.00000
    178     -11.0063      1.00000
    179     -10.9093      1.00000
    180     -10.8295      1.00000
    181     -10.6385      1.00000
    182     -10.6074      1.00000
    183     -10.4791      1.00000
    184     -10.3088      1.00000
    185     -10.2052      1.00000
    186     -10.0545      1.00000
    187      -9.9882      1.00000
    188      -9.9103      1.00000
    189      -9.8133      1.00000
    190      -9.7668      1.00000
    191      -9.6781      1.00000
    192      -9.6428      1.00000
    193      -9.5552      1.00000
    194      -9.4595      1.00000
    195      -9.3997      1.00000
    196      -9.2826      1.00000
    197      -9.1925      1.00000
    198      -9.1283      1.00000
    199      -9.0957      1.00000
    200      -9.0914      1.00000
    201      -9.0148      1.00000
    202      -8.9263      1.00000
    203      -8.7262      1.00000
    204      -8.6823      1.00000
    205      -8.6021      1.00000
    206      -8.5116      1.00000
    207      -8.4755      1.00000
    208      -8.4244      1.00000
    209      -8.4021      1.00000
    210      -8.3422      1.00000
    211      -8.3008      1.00000
    212      -8.2788      1.00000
    213      -8.2321      1.00000
    214      -8.2056      1.00000
    215      -8.1368      1.00000
    216      -8.0398      1.00000
    217      -8.0026      1.00000
    218      -7.9698      1.00000
    219      -7.9091      1.00000
    220      -7.8833      1.00000
    221      -7.8476      1.00000
    222      -7.8004      1.00000
    223      -7.6367      1.00000
    224      -7.6033      1.00000
    225      -7.5477      1.00000
    226      -7.5122      1.00000
    227      -7.3181      1.00000
    228      -7.2860      1.00000
    229      -7.2569      1.00000
    230      -7.1715      1.00000
    231      -7.1586      1.00000
    232      -7.1267      1.00000
    233      -7.0945      1.00000
    234      -7.0161      1.00000
    235      -6.9332      1.00000
    236      -6.9130      1.00000
    237      -6.7906      1.00000
    238      -6.6739      1.00000
    239      -6.6643      1.00000
    240      -6.6082      1.00000
    241      -6.5966      1.00000
    242      -6.5625      1.00000
    243      -6.5390      1.00000
    244      -6.4860      1.00000
    245      -6.4318      1.00000
    246      -6.4207      1.00000
    247      -6.3838      1.00000
    248      -6.3384      1.00000
    249      -6.3125      1.00000
    250      -6.2375      1.00000
    251      -6.1973      1.00000
    252      -6.1429      1.00000
    253      -6.1175      1.00000
    254      -6.1079      1.00000
    255      -6.0870      1.00000
    256      -6.0684      1.00000
    257      -6.0463      1.00000
    258      -6.0309      1.00000
    259      -5.9719      1.00000
    260      -5.9458      1.00000
    261      -5.8881      1.00000
    262      -5.8762      1.00000
    263      -5.8434      1.00000
    264      -5.8054      1.00000
    265      -5.7501      1.00000
    266      -5.7227      1.00000
    267      -5.7053      1.00000
    268      -5.6353      1.00000
    269      -5.5799      1.00000
    270      -5.5697      1.00000
    271      -5.5198      1.00000
    272      -5.4693      1.00000
    273      -5.4391      1.00000
    274      -5.4145      1.00000
    275      -5.3946      1.00000
    276      -5.3858      1.00000
    277      -5.3658      1.00000
    278      -5.3194      1.00000
    279      -5.3057      1.00000
    280      -5.2993      1.00000
    281      -5.2858      1.00000
    282      -5.2245      1.00000
    283      -5.2039      1.00000
    284      -5.1793      1.00000
    285      -5.1535      1.00000
    286      -5.1439      1.00000
    287      -5.1116      1.00000
    288      -5.0994      1.00000
    289      -5.0831      1.00000
    290      -5.0683      1.00000
    291      -5.0154      1.00000
    292      -4.9909      1.00000
    293      -4.9752      1.00000
    294      -4.9242      1.00000
    295      -4.8997      1.00000
    296      -4.8648      1.00000
    297      -4.8407      1.00000
    298      -4.8223      1.00000
    299      -4.8141      1.00000
    300      -4.8076      1.00000
    301      -4.7809      1.00000
    302      -4.7758      1.00000
    303      -4.7582      1.00000
    304      -4.7335      1.00000
    305      -4.6903      1.00000
    306      -4.6667      1.00000
    307      -4.6052      1.00000
    308      -4.5908      1.00000
    309      -4.5814      1.00000
    310      -4.5263      1.00000
    311      -4.5127      1.00000
    312      -4.4504      1.00000
    313      -4.4291      1.00000
    314      -4.4041      1.00000
    315      -4.3882      1.00000
    316      -4.3623      1.00000
    317      -4.3253      1.00000
    318      -4.2959      1.00000
    319      -4.2793      1.00000
    320      -4.2397      1.00000
    321      -4.1927      1.00000
    322      -4.1892      1.00000
    323      -4.1713      1.00000
    324      -4.1549      1.00000
    325      -4.1428      1.00000
    326      -4.1263      1.00000
    327      -4.0798      1.00000
    328      -4.0340      1.00000
    329      -4.0134      1.00000
    330      -3.9980      1.00000
    331      -3.9692      1.00000
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    334      -3.8642      1.00000
    335      -3.8400      1.00000
    336      -3.8325      1.00000
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    338      -3.7893      1.00000
    339      -3.7586      1.00000
    340      -3.7504      1.00000
    341      -3.7020      1.00000
    342      -3.6696      1.00000
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    344      -3.5813      1.00000
    345      -3.5661      1.00000
    346      -3.5387      1.00000
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    350      -3.3860      1.00000
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    354      -3.2893      1.00000
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    360      -3.0777      1.00000
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    362      -2.9701      1.00000
    363      -2.9407      1.00000
    364      -2.9075      1.00000
    365      -2.8760      1.00000
    366      -2.8479      1.00000
    367      -2.8317      1.00000
    368      -2.7606      1.00000
    369      -2.7390      1.00000
    370      -2.7180      1.00000
    371      -2.6879      1.00000
    372      -2.6648      1.00000
    373      -2.6026      1.00000
    374      -2.5359      1.00000
    375      -2.4743      1.00000
    376      -2.4432      1.00000
    377      -2.3538      1.00000
    378      -2.1712      1.00000
    379      -2.1300      1.00000
    380      -2.1019      1.00000
    381      -2.0230      1.00000
    382      -1.7669      1.00000
    383      -1.6661      1.00000
    384      -1.6252      1.00000
    385      -1.2836      1.00000
    386      -1.1254      1.00000
    387      -0.9619      0.99748
    388       0.6299      0.00000
    389       2.8717      0.00000
    390       3.4786      0.00000
    391       3.5482      0.00000
    392       3.9739      0.00000
    393       4.2278      0.00000
    394       4.5672      0.00000
    395       4.6934      0.00000
    396       4.8719      0.00000
    397       5.0341      0.00000
    398       5.1055      0.00000
    399       5.1523      0.00000
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    403       5.5435      0.00000
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    405       5.6853      0.00000
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    408       5.8447      0.00000
    409       5.8714      0.00000
    410       5.9359      0.00000
    411       5.9959      0.00000
    412       6.0365      0.00000
    413       6.1399      0.00000
    414       6.1573      0.00000
    415       6.1920      0.00000
    416       6.2230      0.00000
    417       6.2685      0.00000
    418       6.3606      0.00000
    419       6.4103      0.00000
    420       6.4406      0.00000
    421       6.4797      0.00000
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    423       6.5861      0.00000
    424       6.6356      0.00000
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    426       6.6856      0.00000
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    430       6.9234      0.00000
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    432       7.0031      0.00000
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    448       7.5920      0.00000
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    450       7.6476      0.00000
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    478       8.4030      0.00000
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    480       8.4970      0.00000
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    520       9.7776      0.00000
 Fermi energy:        -0.8627065591

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5530      1.00000
      2    -140.3595      1.00000
      3    -139.9796      1.00000
      4    -138.6631      1.00000
      5    -138.6403      1.00000
      6    -137.7974      1.00000
      7    -136.6823      1.00000
      8    -136.0265      1.00000
      9    -117.2983      1.00000
     10    -107.3534      1.00000
     11    -106.7090      1.00000
     12    -106.5906      1.00000
     13    -106.5176      1.00000
     14    -106.3006      1.00000
     15    -106.2441      1.00000
     16    -106.1509      1.00000
     17    -106.1312      1.00000
     18    -106.1100      1.00000
     19    -105.7446      1.00000
     20    -105.1525      1.00000
     21    -104.8737      1.00000
     22    -104.7977      1.00000
     23    -104.6138      1.00000
     24     -94.8436      1.00000
     25     -94.7757      1.00000
     26     -94.6740      1.00000
     27     -94.5838      1.00000
     28     -94.5786      1.00000
     29     -94.5748      1.00000
     30     -94.2223      1.00000
     31     -94.1952      1.00000
     32     -94.1733      1.00000
     33     -92.9384      1.00000
     34     -92.9206      1.00000
     35     -92.8740      1.00000
     36     -92.8414      1.00000
     37     -92.8151      1.00000
     38     -92.8054      1.00000
     39     -92.0939      1.00000
     40     -91.9761      1.00000
     41     -91.9683      1.00000
     42     -90.9080      1.00000
     43     -90.8978      1.00000
     44     -90.8839      1.00000
     45     -90.2477      1.00000
     46     -90.2399      1.00000
     47     -90.2337      1.00000
     48     -73.2213      1.00000
     49     -73.1952      1.00000
     50     -73.0726      1.00000
     51     -67.1477      1.00000
     52     -67.0609      1.00000
     53     -67.0352      1.00000
     54     -66.4617      1.00000
     55     -66.4309      1.00000
     56     -66.4220      1.00000
     57     -66.3409      1.00000
     58     -66.3219      1.00000
     59     -66.2949      1.00000
     60     -66.2657      1.00000
     61     -66.2513      1.00000
     62     -66.2222      1.00000
     63     -66.0817      1.00000
     64     -66.0385      1.00000
     65     -66.0213      1.00000
     66     -65.9689      1.00000
     67     -65.9637      1.00000
     68     -65.9258      1.00000
     69     -65.9124      1.00000
     70     -65.9092      1.00000
     71     -65.8880      1.00000
     72     -65.8665      1.00000
     73     -65.8543      1.00000
     74     -65.8466      1.00000
     75     -65.8379      1.00000
     76     -65.8127      1.00000
     77     -65.8003      1.00000
     78     -65.4939      1.00000
     79     -65.4700      1.00000
     80     -65.4573      1.00000
     81     -64.9348      1.00000
     82     -64.8826      1.00000
     83     -64.8234      1.00000
     84     -64.6471      1.00000
     85     -64.6047      1.00000
     86     -64.5594      1.00000
     87     -64.5539      1.00000
     88     -64.5336      1.00000
     89     -64.4868      1.00000
     90     -64.3853      1.00000
     91     -64.3460      1.00000
     92     -64.2942      1.00000
     93     -26.1556      1.00000
     94     -25.9864      1.00000
     95     -25.1281      1.00000
     96     -24.9628      1.00000
     97     -24.7988      1.00000
     98     -24.6586      1.00000
     99     -24.6310      1.00000
    100     -24.3409      1.00000
    101     -24.1873      1.00000
    102     -24.0812      1.00000
    103     -23.8241      1.00000
    104     -23.7665      1.00000
    105     -23.7112      1.00000
    106     -23.6870      1.00000
    107     -23.5654      1.00000
    108     -23.3775      1.00000
    109     -23.3664      1.00000
    110     -23.2785      1.00000
    111     -23.2242      1.00000
    112     -23.1319      1.00000
    113     -23.0090      1.00000
    114     -22.9575      1.00000
    115     -22.7625      1.00000
    116     -22.6639      1.00000
    117     -22.6207      1.00000
    118     -22.4211      1.00000
    119     -22.3733      1.00000
    120     -22.3233      1.00000
    121     -22.2976      1.00000
    122     -22.2723      1.00000
    123     -22.2332      1.00000
    124     -22.1831      1.00000
    125     -22.0805      1.00000
    126     -21.9713      1.00000
    127     -21.9450      1.00000
    128     -21.9441      1.00000
    129     -21.8596      1.00000
    130     -21.8087      1.00000
    131     -21.7329      1.00000
    132     -21.6920      1.00000
    133     -21.6601      1.00000
    134     -21.6530      1.00000
    135     -21.5605      1.00000
    136     -21.5063      1.00000
    137     -21.4610      1.00000
    138     -21.4453      1.00000
    139     -21.3894      1.00000
    140     -21.2460      1.00000
    141     -21.1973      1.00000
    142     -21.1397      1.00000
    143     -21.1146      1.00000
    144     -21.0833      1.00000
    145     -21.0354      1.00000
    146     -21.0287      1.00000
    147     -20.8753      1.00000
    148     -20.8250      1.00000
    149     -20.7698      1.00000
    150     -20.6297      1.00000
    151     -20.5906      1.00000
    152     -20.3998      1.00000
    153     -20.2888      1.00000
    154     -20.2473      1.00000
    155     -19.8115      1.00000
    156     -19.6805      1.00000
    157     -19.4834      1.00000
    158     -19.2551      1.00000
    159     -18.9991      1.00000
    160     -18.8596      1.00000
    161     -18.5478      1.00000
    162     -18.4781      1.00000
    163     -18.3173      1.00000
    164     -16.3315      1.00000
    165     -14.4869      1.00000
    166     -13.5419      1.00000
    167     -13.2381      1.00000
    168     -12.7831      1.00000
    169     -12.3454      1.00000
    170     -12.2458      1.00000
    171     -12.1575      1.00000
    172     -11.9923      1.00000
    173     -11.8459      1.00000
    174     -11.6170      1.00000
    175     -11.4362      1.00000
    176     -11.3244      1.00000
    177     -11.1713      1.00000
    178     -10.9973      1.00000
    179     -10.9060      1.00000
    180     -10.8197      1.00000
    181     -10.6318      1.00000
    182     -10.6059      1.00000
    183     -10.4695      1.00000
    184     -10.3075      1.00000
    185     -10.1985      1.00000
    186     -10.0500      1.00000
    187      -9.9847      1.00000
    188      -9.8905      1.00000
    189      -9.8103      1.00000
    190      -9.7485      1.00000
    191      -9.6582      1.00000
    192      -9.6378      1.00000
    193      -9.5460      1.00000
    194      -9.4567      1.00000
    195      -9.3818      1.00000
    196      -9.2747      1.00000
    197      -9.1896      1.00000
    198      -9.1214      1.00000
    199      -9.0917      1.00000
    200      -9.0698      1.00000
    201      -9.0094      1.00000
    202      -8.9170      1.00000
    203      -8.6914      1.00000
    204      -8.6772      1.00000
    205      -8.5812      1.00000
    206      -8.4508      1.00000
    207      -8.4459      1.00000
    208      -8.4064      1.00000
    209      -8.3726      1.00000
    210      -8.3216      1.00000
    211      -8.2930      1.00000
    212      -8.2589      1.00000
    213      -8.2137      1.00000
    214      -8.1911      1.00000
    215      -8.1310      1.00000
    216      -8.0330      1.00000
    217      -7.9877      1.00000
    218      -7.9558      1.00000
    219      -7.9025      1.00000
    220      -7.8826      1.00000
    221      -7.8265      1.00000
    222      -7.7815      1.00000
    223      -7.6329      1.00000
    224      -7.6025      1.00000
    225      -7.5473      1.00000
    226      -7.5099      1.00000
    227      -7.3131      1.00000
    228      -7.2831      1.00000
    229      -7.2508      1.00000
    230      -7.1705      1.00000
    231      -7.1475      1.00000
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    235      -6.9251      1.00000
    236      -6.9119      1.00000
    237      -6.6907      1.00000
    238      -6.6645      1.00000
    239      -6.6269      1.00000
    240      -6.5986      1.00000
    241      -6.5770      1.00000
    242      -6.5531      1.00000
    243      -6.5331      1.00000
    244      -6.4729      1.00000
    245      -6.4258      1.00000
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    248      -6.3159      1.00000
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    250      -6.2095      1.00000
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    253      -6.1054      1.00000
    254      -6.0540      1.00000
    255      -6.0348      1.00000
    256      -6.0242      1.00000
    257      -5.9713      1.00000
    258      -5.9425      1.00000
    259      -5.8778      1.00000
    260      -5.8755      1.00000
    261      -5.8349      1.00000
    262      -5.7984      1.00000
    263      -5.7324      1.00000
    264      -5.7136      1.00000
    265      -5.6652      1.00000
    266      -5.5800      1.00000
    267      -5.5703      1.00000
    268      -5.5522      1.00000
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    271      -5.4271      1.00000
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    275      -5.3620      1.00000
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    280      -5.2049      1.00000
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    289      -4.9980      1.00000
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    300      -4.7603      1.00000
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    315      -4.3121      1.00000
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    473       8.2671      0.00000
    474       8.3050      0.00000
    475       8.3332      0.00000
    476       8.3892      0.00000
    477       8.4033      0.00000
    478       8.4138      0.00000
    479       8.4676      0.00000
    480       8.5133      0.00000
    481       8.5305      0.00000
    482       8.5761      0.00000
    483       8.5871      0.00000
    484       8.6071      0.00000
    485       8.6458      0.00000
    486       8.6574      0.00000
    487       8.6839      0.00000
    488       8.7251      0.00000
    489       8.7559      0.00000
    490       8.7793      0.00000
    491       8.8094      0.00000
    492       8.8348      0.00000
    493       8.8760      0.00000
    494       8.9206      0.00000
    495       8.9366      0.00000
    496       8.9435      0.00000
    497       8.9944      0.00000
    498       9.0331      0.00000
    499       9.0729      0.00000
    500       9.0880      0.00000
    501       9.1291      0.00000
    502       9.1359      0.00000
    503       9.1916      0.00000
    504       9.2126      0.00000
    505       9.2219      0.00000
    506       9.2471      0.00000
    507       9.2616      0.00000
    508       9.3328      0.00000
    509       9.3822      0.00000
    510       9.3870      0.00000
    511       9.4686      0.00000
    512       9.4738      0.00000
    513       9.5153      0.00000
    514       9.5468      0.00000
    515       9.5787      0.00000
    516       9.6047      0.00000
    517       9.6869      0.00000
    518       9.7010      0.00000
    519       9.7505      0.00000
    520       9.7900      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
-79.607  16.933 -16.816   0.048   0.123  -0.135   0.039   0.104
 16.933   3.716  -6.532  -0.010  -0.022   0.010  -0.008  -0.018
-16.816  -6.532  15.577   0.025   0.049  -0.036   0.025   0.042
  0.048  -0.010   0.025 -75.891  -0.338  -0.085 -66.127  -0.282
  0.123  -0.022   0.049  -0.338 -76.145   0.174  -0.282 -66.335
 -0.135   0.010  -0.036  -0.085   0.174 -76.389  -0.075   0.142
  0.039  -0.008   0.025 -66.127  -0.282  -0.075 -57.672  -0.236
  0.104  -0.018   0.042  -0.282 -66.335   0.142  -0.236 -57.843
 -0.117   0.006  -0.026  -0.075   0.142 -66.543  -0.066   0.117
  0.019  -0.010   0.042   6.854  -0.200  -0.022   3.558  -0.185
  0.059  -0.020   0.048  -0.200   6.679   0.122  -0.185   3.393
 -0.037   0.039  -0.036  -0.022   0.122   6.576  -0.018   0.112
 -0.093   0.009   0.018  -0.084   0.001   0.037  -0.077  -0.001
 -0.357   0.086  -0.075   0.065   0.022   0.001   0.055   0.019
 -0.001   0.010  -0.017  -0.014   0.078   0.044  -0.010   0.070
  0.183  -0.053   0.086   0.001  -0.100   0.097  -0.001  -0.090
 -0.264   0.060  -0.062  -0.010   0.016  -0.091  -0.010   0.011
  0.078   0.001  -0.000   0.043  -0.010  -0.049   0.038  -0.007
  0.375  -0.050  -0.073  -0.052  -0.011  -0.010  -0.043  -0.009
  0.018  -0.007  -0.026   0.021  -0.043  -0.031   0.015  -0.038
 -0.196   0.041   0.021  -0.010   0.056  -0.102  -0.007   0.049
  0.264  -0.038  -0.024  -0.001  -0.025   0.067  -0.002  -0.020
 -0.057  -0.006  -0.024  -0.002   0.014   0.056   0.008   0.014
 -0.359  -0.030  -0.052   0.039   0.002   0.014   0.031  -0.001
 -0.032  -0.008   0.007  -0.027   0.013   0.017  -0.024   0.004
  0.192  -0.000   0.023   0.014  -0.013   0.103   0.014  -0.002
 -0.242  -0.009  -0.053   0.007   0.032  -0.040   0.010   0.030
 -0.008  -0.001   0.028  -0.015  -0.016  -0.004  -0.015  -0.013
 -0.008   0.001   0.028  -0.013  -0.014  -0.030  -0.008  -0.012
  0.006  -0.001  -0.021   0.009   0.003   0.000   0.006  -0.002
  0.012   0.001  -0.037   0.015   0.023   0.004   0.015   0.018
 -0.006   0.000   0.016   0.000   0.001  -0.016   0.000   0.004
 -0.008  -0.001   0.030  -0.009  -0.025   0.007  -0.003  -0.023
  0.006   0.001  -0.016   0.019   0.008   0.005   0.016   0.006
  0.000   0.012  -0.005   0.140   0.087   0.012   0.114   0.074
  0.004   0.008   0.004   0.007   0.057   0.237   0.010   0.049
 -0.007  -0.008   0.007  -0.006   0.079   0.001  -0.008   0.059
 -0.008  -0.016   0.009  -0.137  -0.092   0.016  -0.111  -0.082
  0.012   0.005  -0.001   0.001  -0.089   0.096   0.001  -0.070
 -0.001   0.014  -0.013  -0.025   0.182  -0.087  -0.014   0.151
 -0.007  -0.009   0.007  -0.077  -0.039   0.027  -0.067  -0.033
 pseudopotential strength for first ion, spin component:           2
-79.560  16.747 -16.682   0.001   0.053  -0.128   0.001   0.047
 16.747   3.719  -6.573   0.011   0.008   0.008   0.013   0.011
-16.682  -6.573  15.558  -0.017  -0.011  -0.031  -0.008  -0.008
  0.001   0.011  -0.017 -75.481  -0.006  -0.014 -65.777   0.005
  0.053   0.008  -0.011  -0.006 -75.444   0.012   0.005 -65.738
 -0.128   0.008  -0.031  -0.014   0.012 -75.485  -0.008   0.011
  0.001   0.013  -0.008 -65.777   0.005  -0.008 -57.372   0.011
  0.047   0.011  -0.008   0.005 -65.738   0.011   0.011 -57.335
 -0.112   0.006  -0.014  -0.008   0.011 -65.773  -0.004   0.011
 -0.044  -0.019   0.055   7.149  -0.085  -0.051   3.808  -0.094
 -0.031  -0.032   0.064  -0.085   7.118  -0.019  -0.094   3.767
 -0.033   0.033  -0.022  -0.051  -0.019   7.082  -0.050  -0.017
 -0.011   0.023  -0.029  -0.100  -0.011  -0.038  -0.087  -0.009
  0.015   0.037  -0.036   0.041   0.006  -0.011   0.039   0.009
  0.027   0.000  -0.002   0.013   0.076   0.047   0.010   0.069
  0.005   0.014  -0.023  -0.011  -0.087  -0.019  -0.009  -0.078
  0.011   0.012  -0.009  -0.022  -0.030  -0.069  -0.020  -0.025
  0.038  -0.011  -0.025   0.065   0.007   0.047   0.057   0.007
  0.078  -0.033  -0.193  -0.017   0.012   0.007  -0.012   0.012
 -0.009  -0.004  -0.043  -0.014  -0.035  -0.036  -0.015  -0.028
 -0.007   0.006   0.067   0.007   0.045   0.041   0.007   0.043
  0.029  -0.015  -0.091   0.009   0.029   0.043   0.004   0.024
 -0.071  -0.022   0.034  -0.034  -0.002  -0.065  -0.024  -0.002
 -0.142  -0.048   0.081  -0.010  -0.029  -0.002  -0.015  -0.032
 -0.001  -0.005   0.007   0.024  -0.006   0.028   0.022  -0.015
 -0.014  -0.011   0.001  -0.002  -0.005  -0.077  -0.002   0.002
 -0.056  -0.019   0.044   0.005  -0.033  -0.019   0.009  -0.029
 -0.001   0.003   0.000   0.028   0.048  -0.002   0.017   0.037
 -0.003   0.004   0.014   0.037   0.013   0.089   0.034   0.010
  0.004  -0.002  -0.016  -0.004   0.001  -0.001  -0.005  -0.006
  0.005  -0.003  -0.010  -0.040  -0.039  -0.021  -0.027  -0.033
 -0.006   0.001   0.020  -0.001  -0.008   0.070  -0.002   0.000
 -0.001   0.004  -0.001   0.027   0.057  -0.009   0.027   0.041
  0.003  -0.001  -0.006  -0.027  -0.019  -0.030  -0.022  -0.015
  0.010  -0.010   0.020  -0.067  -0.164   0.032  -0.063  -0.147
  0.012  -0.002  -0.013  -0.132  -0.025  -0.247  -0.121  -0.027
 -0.006  -0.001  -0.011   0.026   0.071  -0.002   0.023   0.056
 -0.017   0.006  -0.018   0.089   0.149   0.072   0.086   0.133
  0.011   0.007  -0.016  -0.002   0.022  -0.237  -0.001   0.016
  0.010  -0.013   0.033  -0.154  -0.171   0.034  -0.131  -0.157
 -0.011   0.000  -0.005   0.068   0.068   0.127   0.067   0.060
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.010   0.005  -0.000   0.000  -0.004   0.000   0.000   0.004  -0.000  -0.001   0.001  -0.000  -0.002  -0.000   0.001
 -0.010   1.166   0.002   0.214   0.170  -0.184  -0.231  -0.184   0.203   0.006   0.006  -0.008  -0.076  -0.208  -0.041  -0.035
  0.005   0.002   0.000  -0.000  -0.001   0.004  -0.000   0.000  -0.003  -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
 -0.000   0.214  -0.000   2.973   0.954  -0.162  -1.035  -1.024   0.179   0.031   0.027  -0.005  -0.172   0.063   0.010  -0.010
  0.000   0.170  -0.001   0.954   4.080  -0.793  -1.024  -2.226   0.859   0.026   0.063  -0.024  -0.030   0.089   0.178  -0.181
 -0.004  -0.184   0.004  -0.162  -0.793   4.063   0.179   0.859  -2.206  -0.005  -0.024   0.064   0.114   0.005   0.001   0.173
  0.000  -0.231  -0.000  -1.035  -1.024   0.179   1.102   1.098  -0.198  -0.029  -0.029   0.005   0.188  -0.069  -0.011   0.011
  0.000  -0.184   0.000  -1.024  -2.226   0.859   1.098   2.383  -0.930  -0.029  -0.063   0.025   0.034  -0.097  -0.194   0.199
  0.004   0.203  -0.003   0.179   0.859  -2.206  -0.198  -0.930   2.359   0.005   0.025  -0.064  -0.123  -0.004  -0.001  -0.187
 -0.000   0.006  -0.000   0.031   0.026  -0.005  -0.029  -0.029   0.005   0.001   0.001  -0.000  -0.005   0.001   0.001  -0.001
 -0.001   0.006  -0.000   0.027   0.063  -0.024  -0.029  -0.063   0.025   0.001   0.002  -0.001  -0.002   0.003   0.006  -0.006
  0.001  -0.008   0.000  -0.005  -0.024   0.064   0.005   0.025  -0.064  -0.000  -0.001   0.002   0.002  -0.000  -0.001   0.003
 -0.000  -0.076  -0.001  -0.172  -0.030   0.114   0.188   0.034  -0.123  -0.005  -0.002   0.002   1.856  -0.014   0.029  -0.224
 -0.002  -0.208   0.001   0.063   0.089   0.005  -0.069  -0.097  -0.004   0.001   0.003  -0.000  -0.014   1.988  -0.007  -0.026
 -0.000  -0.041   0.001   0.010   0.178   0.001  -0.011  -0.194  -0.001   0.001   0.006  -0.001   0.029  -0.007   1.998   0.067
  0.001  -0.035  -0.001  -0.010  -0.181   0.173   0.011   0.199  -0.187  -0.001  -0.006   0.003  -0.224  -0.026   0.067   1.676
 -0.001  -0.071   0.001  -0.082  -0.039  -0.111   0.090   0.043   0.121  -0.002  -0.002  -0.003   0.030  -0.001  -0.007   0.061
 -0.001  -0.016   0.000   0.061   0.036   0.074  -0.066  -0.039  -0.081   0.002   0.001   0.002  -0.023  -0.007  -0.001   0.026
 -0.002   0.084   0.000  -0.013  -0.034   0.030   0.014   0.036  -0.032  -0.000  -0.001   0.001  -0.007  -0.036   0.002  -0.007
 -0.000   0.027   0.000  -0.039  -0.088   0.005   0.043   0.096  -0.005  -0.001  -0.003   0.000  -0.001   0.003  -0.042  -0.015
  0.000  -0.067   0.000   0.037   0.065   0.093  -0.040  -0.070  -0.102   0.001   0.002   0.003   0.025  -0.008  -0.015  -0.002
 -0.001   0.041   0.000   0.034   0.047   0.002  -0.038  -0.051  -0.002   0.001   0.001  -0.000  -0.004   0.007   0.004  -0.012
 -0.000  -0.002   0.000   0.008   0.005   0.008  -0.008  -0.006  -0.010   0.000   0.000   0.000   0.005  -0.001  -0.000   0.003
  0.000   0.010   0.000  -0.002  -0.004   0.005   0.001   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.004   0.001  -0.001
  0.000   0.003   0.000  -0.005  -0.011   0.000   0.005   0.011  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.004  -0.002
 -0.000  -0.007  -0.000   0.005   0.009   0.010  -0.006  -0.009  -0.011   0.000   0.000   0.000   0.003  -0.001  -0.002   0.009
  0.000   0.005   0.000   0.004   0.005   0.001  -0.004  -0.006  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.002
  0.001  -0.021  -0.000  -0.039  -0.040  -0.001   0.032   0.041  -0.001  -0.001  -0.001   0.000   0.005  -0.004   0.002  -0.000
  0.001  -0.013  -0.000   0.020   0.044  -0.099  -0.019  -0.050   0.091   0.000   0.001  -0.002  -0.010   0.006   0.001  -0.011
 -0.001   0.014   0.000  -0.034  -0.075   0.024   0.034   0.068  -0.026  -0.001  -0.002   0.001  -0.000  -0.003  -0.004   0.001
 -0.002   0.026   0.000   0.034   0.011  -0.001  -0.025  -0.012  -0.001   0.001   0.000  -0.000  -0.003   0.006  -0.006  -0.004
  0.001  -0.007  -0.000   0.027   0.075  -0.052  -0.029  -0.074   0.052   0.001   0.002  -0.001   0.001   0.000   0.010  -0.005
  0.001  -0.025  -0.000   0.004  -0.044   0.027   0.006   0.038  -0.024  -0.000  -0.001   0.001  -0.001   0.002  -0.001   0.008
 -0.001   0.009   0.000   0.001  -0.001  -0.011   0.002   0.002   0.006  -0.000  -0.000  -0.000   0.005  -0.002   0.000  -0.001
  0.000  -0.001  -0.000  -0.006  -0.003  -0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.011  -0.001  -0.003   0.006   0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 -0.000   0.001   0.000  -0.003  -0.010   0.002   0.002   0.004  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.001   0.000   0.006   0.001  -0.001  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
  0.000  -0.000  -0.000   0.002   0.007  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.001   0.000   0.004  -0.006   0.004   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000
 -0.000   0.001  -0.000   0.002   0.000  -0.003  -0.000  -0.000   0.001   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  -0.001  -0.002  -0.001   0.002   0.002   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001   0.092  -0.001  -0.059  -0.040  -0.206   0.065   0.046   0.224  -0.002  -0.001  -0.007   0.126   0.033  -0.026   0.183
  0.000  -0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.001  -0.059  -0.000   0.009  -0.003   0.061  -0.005   0.005  -0.069   0.001   0.000   0.002  -0.049  -0.016   0.026  -0.053
 -0.002  -0.040  -0.000  -0.003  -0.001   0.029   0.005   0.009  -0.038   0.000   0.001   0.000  -0.014  -0.009  -0.001  -0.016
 -0.001  -0.206   0.001   0.061   0.029   0.377  -0.068  -0.037  -0.401   0.002   0.000   0.014  -0.245  -0.051   0.053  -0.360
  0.002   0.065  -0.000  -0.005   0.005  -0.068   0.001  -0.006   0.077  -0.000  -0.000  -0.002   0.054   0.017  -0.028   0.057
  0.002   0.046  -0.000   0.005   0.009  -0.037  -0.006  -0.018   0.047  -0.000  -0.000  -0.001   0.015   0.009   0.001   0.017
  0.001   0.224  -0.001  -0.069  -0.038  -0.401   0.077   0.047   0.425  -0.002  -0.001  -0.013   0.267   0.056  -0.057   0.392
 -0.000  -0.002   0.000   0.001   0.000   0.002  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.007   0.000   0.002   0.000   0.014  -0.002  -0.001  -0.013   0.000   0.000   0.000  -0.009  -0.002   0.002  -0.013
  0.001   0.126  -0.001  -0.049  -0.014  -0.245   0.054   0.015   0.267  -0.002  -0.000  -0.009   0.148   0.033  -0.030   0.220
  0.000   0.033  -0.000  -0.016  -0.009  -0.051   0.017   0.009   0.056  -0.001  -0.000  -0.002   0.033   0.010  -0.007   0.048
 -0.000  -0.026   0.000   0.026  -0.001   0.053  -0.028   0.001  -0.057   0.001  -0.000   0.002  -0.030  -0.007   0.007  -0.046
  0.001   0.183  -0.001  -0.053  -0.016  -0.360   0.057   0.017   0.392  -0.002  -0.000  -0.013   0.220   0.048  -0.046   0.327
 -0.000  -0.027   0.000   0.007  -0.020   0.048  -0.007   0.022  -0.052   0.000  -0.001   0.002  -0.037  -0.006   0.010  -0.056
  0.000  -0.016   0.000   0.006   0.004   0.031  -0.007  -0.004  -0.032   0.000   0.000   0.001  -0.027  -0.005   0.002  -0.036
 -0.001  -0.002  -0.000   0.000  -0.001   0.005   0.000   0.001  -0.006  -0.000  -0.000   0.000  -0.003  -0.006   0.002  -0.005
 -0.000   0.003  -0.000  -0.002  -0.002  -0.005   0.002   0.002   0.005  -0.000  -0.000  -0.000   0.003   0.002  -0.004   0.009
  0.001  -0.025   0.000   0.010   0.006   0.048  -0.010  -0.006  -0.050   0.000   0.000   0.002  -0.036  -0.007   0.008  -0.058
 -0.001   0.007  -0.000  -0.002  -0.000  -0.012   0.002   0.001   0.013  -0.000   0.000  -0.000   0.007  -0.001  -0.003   0.013
 -0.000  -0.002   0.000   0.000  -0.000   0.002  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.001  -0.001   0.001  -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  -0.001   0.001  -0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.001   0.000
 -0.001  -0.002   0.000   0.000  -0.000   0.003  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.002  -0.001   0.000  -0.002
  0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.002   0.004   0.000  -0.003   0.000  -0.004  -0.000  -0.002   0.006  -0.000   0.000  -0.000   0.005   0.004  -0.004   0.005
  0.001   0.005  -0.000   0.001  -0.002  -0.010   0.003   0.003   0.007  -0.000  -0.000  -0.000   0.014   0.004  -0.002   0.014
 -0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.002   0.002   0.003  -0.000
 -0.002  -0.002  -0.000   0.001  -0.000  -0.001   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.003  -0.003   0.003  -0.004
 -0.000  -0.001   0.000  -0.001   0.002   0.002   0.001   0.003  -0.004  -0.000  -0.000   0.000  -0.003   0.001   0.001   0.006
  0.002   0.002   0.000   0.002  -0.001   0.002  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.000  -0.000  -0.002   0.000  -0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.005  -0.001   0.002   0.001
  0.001  -0.000   0.000  -0.003  -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  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001   0.000
 -0.001   0.000  -0.000   0.002   0.002  -0.001   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   0.002  -0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.001  -0.000   0.000  -0.000  -0.003   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   0.001  -0.001   0.000   0.000   0.001  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.001


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


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2618: real time      0.2624
    STRESS:  cpu time      2.7521: real time      2.7595
    FORCOR:  cpu time      0.4521: real time      0.4532
    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  1008.28024  1008.28024  1008.28024
  Ewald    -752.10202 -1989.34603 -4052.34748 -1961.80313     7.14833 -3408.57748
  Hartree 22269.19909 21345.43309 19289.44573 -1841.47086  -124.67260 -3157.03661
  E(xc)   -4573.82586 -4573.51797 -4573.26702    -0.48452    -0.17070    -0.26491
  Local  -36926.75144-34771.52328-30623.53678  3826.64371   132.61080  6561.27723
  n-local   474.95463   454.66944   452.91849     0.22937     5.70320    -0.94426
  augment  3751.51895  3755.80596  3750.71088    -4.02001    -6.16254     2.92266
  Kinetic 14749.49803 14770.40990 14747.74748   -18.75136   -14.23273     2.82433
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.77162     0.21136    -0.04846     0.34320     0.22375     0.20096
  in kB       0.54456     0.14916    -0.03420     0.24221     0.15791     0.14182
  external pressure =        0.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2270.24
      direct lattice vectors                 reciprocal lattice vectors
    13.810166993  0.073150287  0.133132987     0.072194389  0.041965210 -0.000648460
    -6.839224966 11.764700241 -0.070238075    -0.000450093  0.084739156  0.000128890
     0.137029006 -0.020462201 13.931508470    -0.000692177  0.000026197  0.071786583

  length of vectors
    13.811002416 13.608383566 13.932197382     0.083507659  0.084740449  0.071789924


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.762E+03 -.304E+03 -.141E+03   0.763E+03 0.299E+03 0.136E+03   -.127E+01 0.534E+01 0.413E+01
   0.201E+03 -.578E+02 0.286E+03   -.200E+03 0.621E+02 -.279E+03   -.104E+01 -.428E+01 -.602E+01
   -.342E+02 -.313E+03 -.224E+03   0.363E+02 0.322E+03 0.231E+03   -.210E+01 -.879E+01 -.642E+01
   -.225E+03 0.257E+03 0.635E+03   0.233E+03 -.264E+03 -.658E+03   -.699E+01 0.704E+01 0.226E+02
   0.221E+03 0.220E+03 -.174E+03   -.222E+03 -.220E+03 0.173E+03   0.165E+00 -.207E+00 0.558E+00
   -.188E+02 -.254E+03 -.272E+03   0.162E+02 0.254E+03 0.272E+03   0.246E+01 -.235E-01 -.598E+00
   0.272E+03 0.891E+02 -.152E+03   -.263E+03 -.985E+02 0.149E+03   -.866E+01 0.941E+01 0.364E+01
   0.325E+02 0.226E+03 0.397E+03   -.423E+02 -.219E+03 -.391E+03   0.990E+01 -.650E+01 -.568E+01
   -.407E+02 0.341E+03 0.237E+03   0.402E+02 -.340E+03 -.235E+03   0.331E+00 -.467E+00 -.163E+01
   -.193E+03 -.174E+03 0.137E+03   0.192E+03 0.166E+03 -.139E+03   0.339E+00 0.841E+01 0.182E+01
   -.621E+01 0.269E+03 0.239E+03   0.145E+02 -.275E+03 -.236E+03   -.834E+01 0.535E+01 -.288E+01
   -.280E+03 0.478E+02 -.288E+03   0.279E+03 -.516E+02 0.280E+03   0.585E+00 0.387E+01 0.789E+01
   -.243E+02 -.261E+03 -.168E+03   0.199E+02 0.257E+03 0.170E+03   0.443E+01 0.322E+01 -.271E+01
   -.412E+02 0.226E+03 0.232E+03   0.382E+02 -.224E+03 -.231E+03   0.297E+01 -.135E+01 -.869E+00
   -.199E+03 -.286E+03 0.210E+03   0.199E+03 0.282E+03 -.212E+03   0.411E+00 0.390E+01 0.247E+01
   0.750E+02 0.220E+03 0.315E+03   -.730E+02 -.224E+03 -.315E+03   -.191E+01 0.447E+01 0.166E+00
   -.195E+03 0.835E+02 -.215E+03   0.195E+03 -.824E+02 0.218E+03   0.276E-02 -.113E+01 -.252E+01
   -.250E+03 -.720E+02 -.306E+03   0.248E+03 0.726E+02 0.301E+03   0.142E+01 -.643E+00 0.495E+01
   0.360E+03 -.602E+02 0.216E+03   -.361E+03 0.636E+02 -.205E+03   0.139E+01 -.340E+01 -.109E+02
   0.208E+03 -.356E+02 0.140E+03   -.207E+03 0.406E+02 -.144E+03   -.145E+01 -.488E+01 0.414E+01
   -.110E+02 -.259E+03 -.172E+03   0.773E+00 0.257E+03 0.179E+03   0.103E+02 0.150E+01 -.704E+01
   0.171E+03 0.197E+03 -.166E+03   -.173E+03 -.189E+03 0.170E+03   0.268E+01 -.834E+01 -.341E+01
   0.273E+01 -.272E+03 -.280E+03   0.125E+00 0.272E+03 0.275E+03   -.293E+01 0.411E+00 0.482E+01
   0.116E+03 0.249E+02 -.632E+02   -.116E+03 -.197E+02 0.628E+02   -.229E+00 -.523E+01 0.428E+00
   0.118E+03 0.667E+02 -.938E+02   -.117E+03 -.699E+02 0.913E+02   -.115E+01 0.346E+01 0.265E+01
   -.108E+03 -.115E+03 -.922E+02   0.104E+03 0.122E+03 0.969E+02   0.451E+01 -.712E+01 -.483E+01
   0.881E+02 -.804E+02 0.110E+03   -.886E+02 0.801E+02 -.107E+03   0.417E+00 0.315E+00 -.316E+01
   0.957E+02 -.751E+02 0.117E+03   -.954E+02 0.760E+02 -.121E+03   -.316E+00 -.998E+00 0.487E+01
   -.532E+02 0.660E+02 -.123E+03   0.549E+02 -.651E+02 0.122E+03   -.180E+01 -.919E+00 0.897E+00
   -.117E+03 0.737E+02 -.104E+03   0.117E+03 -.712E+02 0.103E+03   -.429E+00 -.272E+01 0.174E+01
   -.617E+02 0.902E+02 -.115E+03   0.615E+02 -.911E+02 0.113E+03   0.239E+00 0.971E+00 0.203E+01
   0.116E+03 0.138E+03 0.617E+02   -.117E+03 -.133E+03 -.621E+02   0.421E+00 -.503E+01 0.481E+00
   -.660E+02 -.341E+02 -.467E+02   0.618E+02 0.331E+02 0.508E+02   0.429E+01 0.938E+00 -.455E+01
   -.137E+03 -.364E+02 0.805E+02   0.142E+03 0.347E+02 -.798E+02   -.501E+01 0.159E+01 -.798E+00
   -.115E+03 -.505E+02 0.778E+02   0.115E+03 0.522E+02 -.785E+02   -.727E+00 -.188E+01 0.811E+00
   0.573E+02 -.705E+02 0.115E+03   -.565E+02 0.650E+02 -.120E+03   -.709E+00 0.563E+01 0.545E+01
   0.872E+02 0.495E+02 -.202E+02   -.850E+02 -.504E+02 0.242E+02   -.229E+01 0.971E+00 -.409E+01
   -.120E+03 0.200E+03 -.149E+03   0.155E+03 -.202E+03 0.154E+03   -.355E+02 0.194E+01 -.527E+01
   -.190E+03 0.221E+03 -.103E+03   0.207E+03 -.237E+03 0.988E+02   -.166E+02 0.168E+02 0.400E+01
   0.732E+02 -.140E+03 -.290E+03   -.541E+02 0.148E+03 0.316E+03   -.191E+02 -.834E+01 -.258E+02
   -.841E+02 -.143E+03 0.332E+03   0.106E+03 0.137E+03 -.355E+03   -.220E+02 0.554E+01 0.230E+02
   0.299E+03 -.196E+02 0.354E+03   -.295E+03 0.524E+02 -.383E+03   -.324E+01 -.330E+02 0.292E+02
   0.450E+02 -.138E+03 -.355E+03   -.252E+02 0.150E+03 0.381E+03   -.198E+02 -.121E+02 -.269E+02
   -.122E+03 -.115E+03 0.272E+03   0.152E+03 0.965E+02 -.281E+03   -.303E+02 0.192E+02 0.982E+01
   -.124E+03 -.213E+03 -.232E+03   0.137E+03 0.229E+03 0.239E+03   -.130E+02 -.160E+02 -.673E+01
   0.183E+03 -.210E+03 0.134E+03   -.201E+03 0.226E+03 -.133E+03   0.182E+02 -.161E+02 -.106E+01
   0.144E+03 -.238E+03 0.661E+02   -.156E+03 0.257E+03 -.575E+02   0.121E+02 -.186E+02 -.862E+01
   -.260E+03 -.435E+02 -.118E+03   0.280E+03 0.310E+02 0.116E+03   -.201E+02 0.124E+02 0.214E+01
   -.619E+02 -.157E+03 0.342E+03   0.848E+02 0.148E+03 -.366E+03   -.229E+02 0.904E+01 0.235E+02
   0.921E+02 0.115E+03 -.336E+03   -.108E+03 -.102E+03 0.363E+03   0.162E+02 -.124E+02 -.276E+02
   0.263E+02 0.153E+03 0.160E+03   -.560E+02 -.166E+03 -.172E+03   0.296E+02 0.139E+02 0.126E+02
   0.513E+02 0.129E+03 -.347E+03   -.731E+02 -.123E+03 0.373E+03   0.219E+02 -.614E+01 -.258E+02
   -.195E+03 0.158E+03 0.288E+03   0.190E+03 -.173E+03 -.308E+03   0.426E+01 0.152E+02 0.204E+02
   0.101E+03 0.137E+03 -.308E+03   -.123E+03 -.128E+03 0.327E+03   0.223E+02 -.919E+01 -.192E+02
   -.655E+02 0.159E+03 0.307E+03   0.455E+02 -.172E+03 -.330E+03   0.200E+02 0.129E+02 0.237E+02
   0.149E+02 -.261E+03 0.119E+02   -.272E+02 0.269E+03 -.902E+01   0.123E+02 -.794E+01 -.291E+01
   -.828E+02 -.176E+03 -.165E+03   0.806E+02 0.181E+03 0.177E+03   0.232E+01 -.541E+01 -.117E+02
   0.390E+03 -.483E+02 0.221E+03   -.420E+03 0.342E+02 -.232E+03   0.298E+02 0.143E+02 0.111E+02
   -.127E+03 0.354E+03 -.197E+02   0.153E+03 -.370E+03 0.336E+02   -.259E+02 0.163E+02 -.139E+02
   -.484E+02 -.106E+03 -.214E+03   0.488E+02 0.105E+03 0.214E+03   -.401E+00 0.222E+00 -.153E+00
   0.348E+03 0.763E+02 0.141E+03   -.370E+03 -.104E+03 -.144E+03   0.223E+02 0.278E+02 0.327E+01
   -.195E+03 0.265E+03 0.111E+03   0.230E+03 -.275E+03 -.115E+03   -.351E+02 0.951E+01 0.367E+01
   0.423E+03 0.319E+02 -.132E+03   -.446E+03 -.331E+02 0.144E+03   0.230E+02 0.101E+01 -.125E+02
   0.240E+01 0.383E+03 -.121E+03   0.153E+02 -.399E+03 0.145E+03   -.177E+02 0.161E+02 -.244E+02
   0.696E+02 -.363E+03 0.569E+02   -.915E+02 0.377E+03 -.750E+02   0.219E+02 -.147E+02 0.182E+02
   -.372E+03 0.822E+02 -.735E+01   0.398E+03 -.672E+02 -.703E+01   -.261E+02 -.151E+02 0.145E+02
   0.157E+03 -.341E+03 -.230E+01   -.188E+03 0.357E+03 -.780E+01   0.310E+02 -.155E+02 0.101E+02
   0.548E+02 -.346E+03 0.106E+03   -.801E+02 0.362E+03 -.128E+03   0.253E+02 -.155E+02 0.224E+02
   -.314E+03 -.951E+02 -.217E+03   0.333E+03 0.126E+03 0.225E+03   -.196E+02 -.310E+02 -.830E+01
   -.269E+03 -.978E+02 -.162E+03   0.282E+03 0.117E+03 0.155E+03   -.128E+02 -.191E+02 0.666E+01
   0.307E+03 0.342E+03 -.192E+03   -.312E+03 -.374E+03 0.204E+03   0.497E+01 0.319E+02 -.117E+02
   0.580E+02 0.203E+03 0.115E+03   -.564E+02 -.208E+03 -.124E+03   -.150E+01 0.454E+01 0.850E+01
   0.442E+02 0.127E+03 0.218E+03   -.633E+02 -.117E+03 -.219E+03   0.191E+02 -.100E+02 0.102E+01
   -.969E+02 -.244E+03 -.401E+03   0.107E+03 0.253E+03 0.423E+03   -.102E+02 -.879E+01 -.213E+02
   -.713E+02 -.301E+03 -.363E+03   0.743E+02 0.315E+03 0.380E+03   -.306E+01 -.143E+02 -.171E+02
   0.186E+03 0.143E+03 -.314E+03   -.213E+03 -.128E+03 0.338E+03   0.270E+02 -.155E+02 -.241E+02
   0.774E+01 0.210E+03 0.315E+03   -.280E+02 -.221E+03 -.340E+03   0.204E+02 0.115E+02 0.252E+02
   -.797E+02 0.147E+03 0.535E+02   0.953E+02 -.189E+03 -.558E+02   -.156E+02 0.417E+02 0.244E+01
   0.853E+02 0.246E+03 -.375E+03   -.968E+02 -.246E+03 0.408E+03   0.117E+02 -.325E+00 -.328E+02
   0.487E+02 0.328E+03 0.357E+03   -.527E+02 -.342E+03 -.374E+03   0.404E+01 0.144E+02 0.167E+02
   0.236E+03 -.106E+02 -.235E+03   -.243E+03 -.132E+02 0.261E+03   0.720E+01 0.239E+02 -.254E+02
   -.144E+03 -.122E+03 0.318E+03   0.164E+03 0.995E+02 -.339E+03   -.203E+02 0.225E+02 0.212E+02
   -.152E+03 -.167E+03 0.368E+03   0.172E+03 0.158E+03 -.398E+03   -.197E+02 0.899E+01 0.300E+02
   -.308E+02 -.165E+03 -.361E+03   0.503E+02 0.169E+03 0.385E+03   -.196E+02 -.421E+01 -.248E+02
   0.130E+03 0.257E+03 0.503E+03   -.140E+03 -.270E+03 -.528E+03   0.929E+01 0.132E+02 0.254E+02
   0.243E+03 -.307E+02 0.291E+03   -.242E+03 0.543E+02 -.306E+03   -.116E+01 -.236E+02 0.157E+02
   -.142E+03 0.293E+02 -.372E+03   0.139E+03 -.483E+02 0.398E+03   0.240E+01 0.192E+02 -.252E+02
   0.221E+03 -.366E+02 0.232E+03   -.218E+03 0.634E+02 -.235E+03   -.276E+01 -.268E+02 0.291E+01
   0.174E+03 0.915E+02 0.328E+03   -.170E+03 -.799E+02 -.346E+03   -.321E+01 -.116E+02 0.175E+02
   -.178E+03 0.287E+02 -.315E+03   0.171E+03 -.537E+02 0.330E+03   0.753E+01 0.250E+02 -.149E+02
   -.310E+03 0.491E+02 -.277E+03   0.315E+03 -.728E+02 0.288E+03   -.478E+01 0.239E+02 -.105E+02
   0.167E+03 -.385E+03 -.333E+01   -.175E+03 0.405E+03 0.675E+01   0.791E+01 -.202E+02 -.357E+01
   0.194E+03 -.437E+03 0.402E+02   -.200E+03 0.461E+03 -.424E+02   0.539E+01 -.242E+02 0.239E+01
   0.844E+02 0.182E+03 -.462E+02   -.819E+02 -.187E+03 0.233E+02   -.243E+01 0.490E+01 0.229E+02
   0.189E+02 -.160E+03 -.147E+03   -.326E+02 0.173E+03 0.119E+03   0.138E+02 -.130E+02 0.287E+02
   0.952E+02 0.113E+03 -.504E+02   -.920E+02 -.105E+03 0.240E+02   -.316E+01 -.775E+01 0.264E+02
   0.323E+03 0.317E+03 0.987E+02   -.341E+03 -.329E+03 -.110E+03   0.182E+02 0.123E+02 0.117E+02
   -.321E+03 -.660E+02 -.473E+02   0.343E+03 0.772E+02 0.242E+02   -.215E+02 -.112E+02 0.232E+02
   -.358E+03 -.119E+03 -.259E+02   0.375E+03 0.134E+03 0.140E+01   -.166E+02 -.144E+02 0.245E+02
   -.322E+01 -.314E+03 -.797E+02   0.128E+01 0.337E+03 0.609E+02   0.193E+01 -.231E+02 0.189E+02
   0.306E+03 0.827E+02 0.392E+02   -.321E+03 -.961E+02 -.133E+02   0.153E+02 0.134E+02 -.260E+02
   -.216E+02 0.196E+03 0.234E+02   0.224E+02 -.197E+03 0.113E+00   -.778E+00 0.669E+00 -.237E+02
   0.361E+03 0.125E+03 0.158E+03   -.382E+03 -.141E+03 -.152E+03   0.208E+02 0.164E+02 -.569E+01
   0.307E+03 -.162E+02 0.551E+02   -.338E+03 0.146E+02 -.591E+02   0.313E+02 0.158E+01 0.409E+01
   -.268E+03 0.455E+03 -.961E+02   0.279E+03 -.478E+03 0.104E+03   -.114E+02 0.232E+02 -.817E+01
   -.101E+03 0.380E+03 0.220E+02   0.105E+03 -.404E+03 -.166E+02   -.413E+01 0.233E+02 -.538E+01
   -.226E+03 -.226E+03 0.353E+02   0.246E+03 0.238E+03 -.741E+01   -.204E+02 -.125E+02 -.278E+02
   -.181E+03 -.247E+03 0.593E+02   0.184E+03 0.261E+03 -.363E+02   -.384E+01 -.141E+02 -.231E+02
   -.596E+02 -.120E+03 0.593E+02   0.561E+02 0.111E+03 -.398E+02   0.354E+01 0.942E+01 -.194E+02
 -----------------------------------------------------------------------------------------------
   -.183E+02 -.292E+02 -.418E+01   0.576E-12 -.124E-11 -.118E-11   0.181E+02 0.292E+02 0.465E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87701      7.25451      7.92709        -0.043786     -0.046906      0.041896
     -1.20444      2.69359     12.28633        -0.047987      0.019354      0.225785
     12.20275      2.83927      1.56854         0.049198     -0.027695      0.007101
      2.53837     10.09175      5.38622         0.473112      0.120043     -0.109039
      4.01062      3.79460      6.27882         0.014237      0.054499      0.099151
     -1.24860     10.52785     10.83050        -0.155617     -0.145543     -0.138168
      5.11710      9.23539      1.59827        -0.044533      0.000443     -0.041757
      8.30201      1.39548      3.06567         0.104270      0.028247     -0.003768
      8.65965      9.01903     12.70257        -0.091095      0.065398      0.152166
     -3.70238     11.59126     12.65869        -0.159944     -0.006836      0.046233
      5.58329      8.96643     12.47098         0.006318      0.010788      0.090602
      8.30698      9.20559      1.72597        -0.053424      0.040771      0.029935
      1.46979      2.75133      1.69050        -0.007571     -0.029480      0.020402
     -1.23558      5.22466      7.56316        -0.021544     -0.001296     -0.011269
      9.74916      4.13634      3.26074        -0.021894      0.010256      0.049529
      5.36473      1.41649      3.01258         0.069952     -0.003698      0.020687
      1.75719      5.25842     10.89024        -0.005126     -0.041413      0.033979
      8.57326      1.31777      6.01951        -0.019083     -0.044630     -0.063033
     -1.47257     10.55059      7.82475        -0.013785     -0.012886     -0.011147
      5.21964      6.86083      3.43367        -0.066129      0.108330     -0.038409
      1.82493     10.57892     10.87555         0.145370      0.036885     -0.048582
     -2.70894      7.86531     10.71182         0.019879      0.039000     -0.002626
      8.49635      6.43018      6.49140        -0.073067     -0.058486      0.000040
     -1.29560      5.19267     10.79334        -0.143314      0.104588      0.061034
      5.61499      1.34737      6.23863        -0.003334      0.056051      0.073102
      5.42191      6.53795      6.57757        -0.023910      0.108314     -0.036427
     -2.89529      7.76439      7.57626        -0.074758      0.012398     -0.051510
      3.73947      4.01399      3.24843        -0.017798     -0.040640      0.141587
      3.23083      7.92174     10.90283        -0.031323      0.026597     -0.198568
     10.22197      3.96000      6.32676        -0.078166     -0.130095      0.051211
      2.96605      0.07357      1.87219         0.041853      0.037392      0.005459
      1.81395      5.17625      7.63383        -0.138999      0.272647      0.033724
      1.68995     10.30584      7.71315        -0.126306     -0.073222     -0.313387
      1.85135      2.62672     12.41446         0.265430     -0.156891     -0.045492
      8.22547      6.65646      3.29526         0.002126     -0.121751      0.011155
     11.07452      0.06472     12.31564         0.115672     -0.188237     -0.089759
     10.72381      0.24592      1.39519         0.005033      0.042445      0.026326
     11.94396      1.15121      1.53161        -0.019789     -0.009602     -0.029131
     -1.33861      8.90733     10.62590         0.020413      0.177215     -0.004943
      0.09273      5.36504     11.39736         0.058988     -0.003598      0.017702
     -1.83144      6.77548      7.03893        -0.019208     -0.026667     -0.007773
      2.44341      6.40884      7.00621        -0.065528     -0.161295      0.038921
      7.03075      1.59591      6.78287         0.028619     -0.029205      0.012860
      5.20400     10.70848     12.08922        -0.127069      0.192291     -0.032546
      6.62269      9.67245      1.83315         0.158699      0.017499      0.034807
     -5.07287     10.57412     12.66976         0.063303      0.027619     -0.001743
      8.50613      2.93507      3.42122         0.023083      0.018799     -0.007091
      5.12451      4.96619      6.37539        -0.075255     -0.144484     -0.015388
      4.72505      3.02770      2.64839         0.075135     -0.064318     -0.052840
      2.43158      9.08105     11.51363        -0.030117      0.033675     -0.026487
      0.23575     10.08103      7.47729        -0.121933     -0.027013      0.090286
      9.17684      4.87467      6.98210        -0.033759      0.027530      0.019006
      0.34928      2.39099     11.96754        -0.070617     -0.013819     -0.070046
      1.97806      1.19585      2.24186        -0.040832      0.060509      0.028780
      6.78562      6.44383      2.79935        -0.008132     -0.004607     -0.034846
     10.98227      3.50455      2.27165        -0.009856      0.034115     -0.002824
     -2.30377     11.08808     11.87085         0.138706     -0.048204      0.012955
     -1.81732      3.78019     11.25623         0.004204      0.045202     -0.036955
     11.55175      4.03245      7.07245         0.047429      0.005646      0.056823
      6.71105      3.05048      9.87413        -0.008689     -0.033080     -0.063244
     -1.76735     11.77212      6.58039         0.008386     -0.092229      0.007974
      4.69184      8.02654     11.28708        -0.041354     -0.043583     -0.004215
      4.52944      8.23908      2.70334        -0.007105     -0.142462      0.106754
      4.18335      0.18749      2.80576        -0.012148      0.017849      0.024552
     -4.19926      7.60681      6.78143         0.016604     -0.006520      0.031846
      2.37052      3.80801     11.60682        -0.009469     -0.083644      0.056619
      2.39828      3.96167      2.56316        -0.105226     -0.016943     -0.070638
      9.85246      0.03652     11.44569        -0.041956     -0.021991     -0.047213
      8.67664      8.07490      3.05001         0.000714      0.124849     -0.001415
      2.20487     11.42202      6.63442        -0.032974      0.185745      0.047274
      2.70808      3.94725      7.23556         0.158402     -0.173079     -0.114030
     -4.05772      8.37597     11.55740         0.098943     -0.047231     -0.088490
      9.48858      0.85891      2.00715        -0.033611      0.033526     -0.014119
     -0.18374      2.98122      2.06562        -0.004136      0.011056      0.020846
      0.25298     10.93272     11.28629        -0.016786      0.057747     -0.058124
     -2.24702      6.23446     11.29228         0.079187     -0.098105     -0.008600
      0.42340      4.94049      7.06336         0.092750     -0.012226      0.020664
      2.45341      9.20312      6.86352         0.029480     -0.210444      0.154004
      4.69552      2.44603      6.86456         0.017742     -0.043677     -0.012354
      7.19253      8.62352     12.16923        -0.026482     -0.019093     -0.023274
      4.15376     10.65244      1.90547         0.004806      0.009843      0.014182
      2.61946      1.39616     12.04876        -0.106982      0.209679      0.031673
      9.14907      5.63953      2.62457        -0.028503      0.017291     -0.006514
      6.85183      6.60059      7.12967         0.016766     -0.010701      0.055345
      6.91722      1.06555      2.37240        -0.129771      0.014944     -0.040520
     -2.39737      9.18373      7.33392        -0.039446     -0.033423     -0.021473
      2.66952      6.59993     11.43456         0.045597      0.119847      0.019976
      4.24859      5.42384      3.26400         0.037138      0.097100      0.013459
     11.78189      1.40451     12.06765         0.042329      0.042361      0.009914
     -4.52356     10.50649      2.04724        -0.008440     -0.071136      0.030261
      9.73788      2.49489      6.44131         0.050888      0.075817     -0.008340
     -1.47825      3.13529     13.78227         0.071923     -0.011500     -0.156948
     -1.50845     11.21523      9.36333        -0.077865     -0.022314      0.108003
     -1.21437      5.10766      9.28552         0.027166      0.013248     -0.025584
      3.07786      8.01679      9.37784         0.006998      0.014594      0.195081
      5.61881      1.54879      4.75131         0.022908      0.022452     -0.066321
      4.74569      8.82605      0.10839         0.015294      0.015512     -0.100198
      3.45252      0.28958      0.44867         0.000958      0.022145      0.016263
     10.43746      4.34986      4.87681         0.013480      0.031062     -0.081239
      5.31734      7.16737      5.18451        -0.013531     -0.023317      0.057491
     -3.16721      7.47474      9.03365        -0.031562     -0.038856      0.024978
      1.81140      5.18677      9.15150        -0.006054     -0.031293     -0.171242
      3.49159      3.59174      4.76318         0.004306     -0.011691     -0.156479
     10.48948      0.11959     13.79902         0.005395     -0.021310      0.052248
      8.74842      8.45080      0.26628        -0.003359     -0.002918     -0.042665
      8.57027      0.57203      4.45260        -0.009420      0.002374      0.052144
      2.15367     10.63633      9.07581         0.121538      0.044322      0.186155
      1.84821      2.95591     13.89712        -0.021629     -0.000331     -0.034088
      8.23622      6.36187      4.79932        -0.019643     -0.032295      0.071934
 -----------------------------------------------------------------------------------
    total drift:                               -0.209345      0.022881      0.469904


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -995.90351946 eV

  energy  without entropy=     -995.90225183  energy(sigma->0) =     -995.90288565
 
 d Force = 0.8472756E-03[ 0.544E-03, 0.115E-02]  d Energy = 0.1467104E-02-0.620E-03
 d Force = 0.3126050E+00[ 0.323E+00, 0.302E+00]  d Ewald  = 0.4927757E+00-0.180E+00


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


    POTLOK:  cpu time      2.2928: real time      2.2990


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


 stress matrix after NEB project (eV)
      0.77162      0.34287      0.20096
      0.34320      0.21136      0.22121
      0.19884      0.22375     -0.04846
  FORCES: max atom, RMS     0.500135    0.138106
  FORCE total and by dimension    1.441869    0.473112
  Stress total and by dimension    1.027954    0.771622


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


    WAVPRE:  cpu time      0.0194: real time      0.0197
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44281.70 KBytes
  max/ min on nodes  :       1640.33        994.78

    ORTHCH:  cpu time      0.1687: real time      0.1691
    POTLOK:  cpu time      2.2761: real time      2.2820
    EDDIAG:  cpu time      0.4889: real time      0.4902
     LOOP+:  cpu time     98.8329: real time     99.1056


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      2.6191: real time      2.6260
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.6284: real time      2.6353

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.3513984E-01  (-0.1607072E+01)
 number of electron     771.0000050 magnetization       2.9949499
 augmentation part      163.8081449 magnetization       0.8895153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62902.19640604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.23593869
  PAW double counting   =     84305.19509968   -91740.66103779
  entropy T*S    EENTRO =        -0.00144851
  eigenvalues    EBANDS =    -21651.80157108
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.86837110 eV

  energy without entropy =     -995.86692259  energy(sigma->0) =     -995.86764685


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




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


    TRIAL :  cpu time      3.3437: real time      3.3530
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.3455: real time      3.3550

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.5997805E-01  (-0.5997799E-01)
 number of electron     771.0000050 magnetization       2.9949499
 augmentation part      163.8081449 magnetization       0.8895153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62902.19640604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.23593869
  PAW double counting   =     84305.19509968   -91740.66103779
  entropy T*S    EENTRO =        -0.00145390
  eigenvalues    EBANDS =    -21651.86154374
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.92834915 eV

  energy without entropy =     -995.92689525  energy(sigma->0) =     -995.92762220


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




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


    TRIAL :  cpu time      3.2817: real time      3.2905
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.2838: real time      3.2925

 eigenvalue-minimisations  :  3830
 total energy-change (2. order) :-0.2366546E-02  (-0.2366545E-02)
 number of electron     771.0000050 magnetization       2.9949499
 augmentation part      163.8081449 magnetization       0.8895153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62902.19640604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.23593869
  PAW double counting   =     84305.19509968   -91740.66103779
  entropy T*S    EENTRO =        -0.00145401
  eigenvalues    EBANDS =    -21651.86391017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93071570 eV

  energy without entropy =     -995.92926168  energy(sigma->0) =     -995.92998869


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




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


    TRIAL :  cpu time      3.3435: real time      3.3524
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3454: real time      3.3545

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) :-0.2527441E-03  (-0.2527441E-03)
 number of electron     771.0000050 magnetization       2.9949499
 augmentation part      163.8081449 magnetization       0.8895153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62902.19640604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.23593869
  PAW double counting   =     84305.19509968   -91740.66103779
  entropy T*S    EENTRO =        -0.00145402
  eigenvalues    EBANDS =    -21651.86416291
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93096844 eV

  energy without entropy =     -995.92951442  energy(sigma->0) =     -995.93024143


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    TRIAL :  cpu time      2.5620: real time      2.5690
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1399: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      2.7041: real time      2.7114

 eigenvalue-minimisations  :  2530
 total energy-change (2. order) :-0.2421334E-04  (-0.2421467E-04)
 number of electron     771.0000048 magnetization       2.9940810
 augmentation part      163.8069035 magnetization       0.8898234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62902.19640604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.23593869
  PAW double counting   =     84305.19509968   -91740.66103779
  entropy T*S    EENTRO =        -0.00145402
  eigenvalues    EBANDS =    -21651.86418712
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93099265 eV

  energy without entropy =     -995.92953864  energy(sigma->0) =     -995.93026565


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




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


    POTLOK:  cpu time      0.5040: real time      0.5052
    SETDIJ:  cpu time      1.7468: real time      1.7514
    TRIAL :  cpu time      1.8536: real time      1.8588
    CORREC:  cpu time      3.1263: real time      3.1347
    CHARGE:  cpu time      0.1415: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      7.3738: real time      7.3935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8075946E-02  (-0.1470264E-02)
 number of electron     771.0000048 magnetization       2.9944802
 augmentation part      163.8055567 magnetization       0.8906337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62901.58046799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.27294439
  PAW double counting   =     84300.42975709   -91735.85806323
  entropy T*S    EENTRO =        -0.00137007
  eigenvalues    EBANDS =    -21652.54668690
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.92291671 eV

  energy without entropy =     -995.92154664  energy(sigma->0) =     -995.92223167


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




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


    POTLOK:  cpu time      0.4500: real time      0.4513
    SETDIJ:  cpu time      1.7366: real time      1.7409
    TRIAL :  cpu time      1.8791: real time      1.8844
    CORREC:  cpu time      3.1022: real time      3.1106
    CHARGE:  cpu time      0.1386: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.3078: real time      7.3278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1536139E-02  (-0.5816886E-03)
 number of electron     771.0000048 magnetization       2.9946001
 augmentation part      163.8070399 magnetization       0.8905230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62901.59403481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.25660139
  PAW double counting   =     84300.74220795   -91736.06702466
  entropy T*S    EENTRO =        -0.00134488
  eigenvalues    EBANDS =    -21652.62188660
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.92445285 eV

  energy without entropy =     -995.92310797  energy(sigma->0) =     -995.92378041


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4425: real time      0.4436
    SETDIJ:  cpu time      1.7523: real time      1.7569
    TRIAL :  cpu time      1.9547: real time      1.9602
    CORREC:  cpu time      3.4478: real time      3.4569
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.7376: real time      7.7582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5853272E-03  (-0.3288686E-03)
 number of electron     771.0000048 magnetization       2.9946545
 augmentation part      163.8058860 magnetization       0.8899022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62901.95201725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.26513131
  PAW double counting   =     84301.21300808   -91736.69775922
  entropy T*S    EENTRO =        -0.00133363
  eigenvalues    EBANDS =    -21652.11311017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.92503817 eV

  energy without entropy =     -995.92370454  energy(sigma->0) =     -995.92437136


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4488: real time      0.4501
    SETDIJ:  cpu time      1.7689: real time      1.7735
    TRIAL :  cpu time      1.7917: real time      1.7965
    CORREC:  cpu time      3.1106: real time      3.1193
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.2634: real time      7.2833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3157816E-03  (-0.2470947E-03)
 number of electron     771.0000048 magnetization       2.9946011
 augmentation part      163.8067820 magnetization       0.8897890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62901.80375712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.25784688
  PAW double counting   =     84301.08441149   -91736.45822249
  entropy T*S    EENTRO =        -0.00134582
  eigenvalues    EBANDS =    -21652.36535303
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.92535395 eV

  energy without entropy =     -995.92400813  energy(sigma->0) =     -995.92468104


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5175: real time      0.5187
    SETDIJ:  cpu time      1.7845: real time      1.7892
    TRIAL :  cpu time      1.8289: real time      1.8342
    CORREC:  cpu time      3.0832: real time      3.0914
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.3554: real time      7.3753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2401460E-03  (-0.1964361E-03)
 number of electron     771.0000048 magnetization       2.9945388
 augmentation part      163.8064653 magnetization       0.8899124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62902.05044100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.26453059
  PAW double counting   =     84301.43361457   -91736.91480010
  entropy T*S    EENTRO =        -0.00135991
  eigenvalues    EBANDS =    -21652.01820630
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.92559410 eV

  energy without entropy =     -995.92423419  energy(sigma->0) =     -995.92491415


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4444: real time      0.4455
    SETDIJ:  cpu time      1.7955: real time      1.8002
    TRIAL :  cpu time      1.8999: real time      1.9052
    CORREC:  cpu time      3.1602: real time      3.1686
    CHARGE:  cpu time      0.1389: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.4402: real time      7.4601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1929786E-03  (-0.1189428E-03)
 number of electron     771.0000048 magnetization       2.9944825
 augmentation part      163.8057463 magnetization       0.8901249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62902.06848843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.26239251
  PAW double counting   =     84301.54944025   -91737.01106435
  entropy T*S    EENTRO =        -0.00137269
  eigenvalues    EBANDS =    -21652.01776111
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.92578708 eV

  energy without entropy =     -995.92441438  energy(sigma->0) =     -995.92510073


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4488: real time      0.4501
    SETDIJ:  cpu time      1.7866: real time      1.7912
    TRIAL :  cpu time      1.8961: real time      1.9015
    CORREC:  cpu time      3.0788: real time      3.0871
    CHARGE:  cpu time      0.1499: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.3610: real time      7.3815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1178131E-03  (-0.2092348E-03)
 number of electron     771.0000048 magnetization       2.9943342
 augmentation part      163.8071323 magnetization       0.8903548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62901.94259284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.25672345
  PAW double counting   =     84301.43189376   -91736.81439739
  entropy T*S    EENTRO =        -0.00140606
  eigenvalues    EBANDS =    -21652.21721313
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.92590489 eV

  energy without entropy =     -995.92449883  energy(sigma->0) =     -995.92520186


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5163: real time      0.5176
    SETDIJ:  cpu time      1.7839: real time      1.7886
    TRIAL :  cpu time      1.7957: real time      1.8009
    CORREC:  cpu time      3.1127: real time      3.1213
    CHARGE:  cpu time      0.1616: real time      0.1620
    --------------------------------------------
      LOOP:  cpu time      7.3714: real time      7.3916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2092591E-03  (-0.8977394E-04)
 number of electron     771.0000048 magnetization       2.9943218
 augmentation part      163.8068433 magnetization       0.8900463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62902.13920987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.26417511
  PAW double counting   =     84301.61099283   -91737.10653304
  entropy T*S    EENTRO =        -0.00140963
  eigenvalues    EBANDS =    -21651.91518708
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.92611415 eV

  energy without entropy =     -995.92470452  energy(sigma->0) =     -995.92540934


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5146: real time      0.5162
    SETDIJ:  cpu time      1.8170: real time      1.8218
    TRIAL :  cpu time      1.8321: real time      1.8370
    CORREC:  cpu time      3.1095: real time      3.1183
    CHARGE:  cpu time      0.1451: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.4191: real time      7.4423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9056073E-04  (-0.5462300E-04)
 number of electron     771.0000048 magnetization       2.9943635
 augmentation part      163.8069303 magnetization       0.8897655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62902.04385318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.26088250
  PAW double counting   =     84301.49218886   -91736.94006309
  entropy T*S    EENTRO =        -0.00140148
  eigenvalues    EBANDS =    -21652.05500413
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.92620471 eV

  energy without entropy =     -995.92480324  energy(sigma->0) =     -995.92550397


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4436: real time      0.4447
    SETDIJ:  cpu time      1.7860: real time      1.7907
    TRIAL :  cpu time      1.8606: real time      1.8658
    CORREC:  cpu time      3.2121: real time      3.2206
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.4474: real time      7.4674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5551883E-04  (-0.6698290E-04)
 number of electron     771.0000048 magnetization       2.9944807
 augmentation part      163.8073303 magnetization       0.8897636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62902.02354777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.26083827
  PAW double counting   =     84301.44286117   -91736.88756020
  entropy T*S    EENTRO =        -0.00137761
  eigenvalues    EBANDS =    -21652.07850418
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.92626023 eV

  energy without entropy =     -995.92488262  energy(sigma->0) =     -995.92557143


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4499: real time      0.4512
    SETDIJ:  cpu time      1.7741: real time      1.7785
    TRIAL :  cpu time      1.9138: real time      1.9206
    CORREC:  cpu time      3.1764: real time      3.1895
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.4658: real time      7.4925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6511791E-04  (-0.3824964E-04)
 number of electron     771.0000048 magnetization       2.9945912
 augmentation part      163.8069062 magnetization       0.8900377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62902.03598665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.26324168
  PAW double counting   =     84301.36892958   -91736.84126549
  entropy T*S    EENTRO =        -0.00135469
  eigenvalues    EBANDS =    -21652.04092080
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.92632535 eV

  energy without entropy =     -995.92497066  energy(sigma->0) =     -995.92564800


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4725: real time      0.4736
    SETDIJ:  cpu time      1.7740: real time      1.7786
    TRIAL :  cpu time      1.7693: real time      1.7743
    CORREC:  cpu time      3.0632: real time      3.0714
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.2225: real time      7.2420

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3815867E-04  (-0.3409908E-04)
 number of electron     771.0000048 magnetization       2.9946597
 augmentation part      163.8072343 magnetization       0.8904196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62901.91105986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.26003512
  PAW double counting   =     84301.17043087   -91736.59328247
  entropy T*S    EENTRO =        -0.00134085
  eigenvalues    EBANDS =    -21652.21218643
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.92636351 eV

  energy without entropy =     -995.92502266  energy(sigma->0) =     -995.92569308


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5234: real time      0.5246
    SETDIJ:  cpu time      1.7773: real time      1.7819
    TRIAL :  cpu time      1.7984: real time      1.8036
    CORREC:  cpu time      3.0983: real time      3.1067
    CHARGE:  cpu time      0.1468: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.3449: real time      7.3651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3314923E-04  (-0.2799181E-04)
 number of electron     771.0000048 magnetization       2.9947044
 augmentation part      163.8072630 magnetization       0.8905225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62901.92487020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.26171069
  PAW double counting   =     84301.15621218   -91736.60865215
  entropy T*S    EENTRO =        -0.00133214
  eigenvalues    EBANDS =    -21652.17051029
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.92639666 eV

  energy without entropy =     -995.92506452  energy(sigma->0) =     -995.92573059


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4722: real time      0.4736
    SETDIJ:  cpu time      1.7800: real time      1.7847
    TRIAL :  cpu time      1.9182: real time      1.9233
    CORREC:  cpu time      3.2104: real time      3.2193
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.5213: real time      7.5421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2825394E-04  (-0.1126420E-04)
 number of electron     771.0000048 magnetization       2.9946928
 augmentation part      163.8071657 magnetization       0.8903125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62901.89029636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.26105868
  PAW double counting   =     84301.12866435   -91736.58248051
  entropy T*S    EENTRO =        -0.00133505
  eigenvalues    EBANDS =    -21652.20309289
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.92642491 eV

  energy without entropy =     -995.92508986  energy(sigma->0) =     -995.92575739


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4488: real time      0.4499
    SETDIJ:  cpu time      1.7679: real time      1.7726
    TRIAL :  cpu time      1.9766: real time      1.9821
    CORREC:  cpu time      3.1378: real time      3.1463
    CHARGE:  cpu time      0.1461: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.4781: real time      7.4986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1102315E-04  (-0.7003008E-05)
 number of electron     771.0000048 magnetization       2.9946531
 augmentation part      163.8072686 magnetization       0.8901102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62901.86467967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.25991944
  PAW double counting   =     84301.12880466   -91736.57360316
  entropy T*S    EENTRO =        -0.00134395
  eigenvalues    EBANDS =    -21652.23659611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.92643593 eV

  energy without entropy =     -995.92509198  energy(sigma->0) =     -995.92576396


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5196: real time      0.5211
    SETDIJ:  cpu time      1.7829: real time      1.7876
    TRIAL :  cpu time      1.7829: real time      1.7877
    CORREC:  cpu time      3.0700: real time      3.0783
    EDDIAG:  cpu time      0.4891: real time      0.4906
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.8033: real time      7.8244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6810646E-05  (-0.5645399E-05)
 number of electron     771.0000048 magnetization       2.9946208
 augmentation part      163.8071833 magnetization       0.8901654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.26035377
  Ewald energy   TEWEN  =     -6795.17614142
  -Hartree energ DENC   =    -62901.88654725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.26031939
  PAW double counting   =     84301.18328652   -91736.64009822
  entropy T*S    EENTRO =        -0.00135106
  eigenvalues    EBANDS =    -21652.20311319
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.92644274 eV

  energy without entropy =     -995.92509168  energy(sigma->0) =     -995.92576721


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


  average scaling for gradient   0.3485


 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 -90.3236       2 -54.0095       3 -52.7395       4 -54.6169       5 -54.4043
       6 -50.7318       7 -51.8889       8 -52.7094       9 -50.1093      10-103.8073
      11-104.3402      12-103.9760      13-105.2861      14-105.8765      15-104.9182
      16-105.4128      17-105.7626      18-106.5468      19-105.3115      20-105.3328
      21-105.4587      22-104.0527      23-105.7021      24 -85.0708      25 -85.5155
      26 -84.8274      27 -84.5043      28 -85.3030      29 -84.3644      30 -84.9379
      31 -83.9931      32 -85.3309      33 -86.4335      34 -84.9890      35 -84.1890
      36 -85.9455      37 -86.3052      38-126.4379      39-122.8257      40-125.3274
      41-124.9308      42-125.1949      43-125.8519      44-125.4703      45-123.3035
      46-122.3531      47-124.1376      48-126.4996      49-125.3527      50-124.8082
      51-126.1897      52-125.1164      53-126.1676      54-124.4827      55-124.5928
      56-124.1224      57-122.6065      58-126.1446      59-125.1610      60-125.6804
      61-125.4738      62-124.4777      63-123.7532      64-124.4711      65-124.8516
      66-125.1680      67-125.2382      68-125.6594      69-124.1815      70-127.6051
      71-126.4306      72-122.4020      73-126.5344      74-124.0979      75-123.1511
      76-124.7952      77-125.5688      78-126.9317      79-126.4954      80-122.4101
      81-126.1625      82-124.6471      83-124.4634      84-125.4431      85-124.0799
      86-124.9077      87-124.9341      88-125.4105      89-126.7252      90-124.1820
      91-125.5794      92-125.4978      93-123.0429      94-125.3981      95-124.7414
      96-125.5700      97-123.4555      98-124.1265      99-124.9556     100-125.4059
     101-124.4353     102-125.6403     103-126.4395     104-127.3168     105-122.1774
     106-124.9281     107-126.4613     108-125.2188     109-124.7603
 
 
 
 E-fermi :  -0.8759     XC(G=0):  -6.7841     alpha+bet : -6.1944

 Fermi energy:        -0.8759345890

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5604      1.00000
      2    -140.3515      1.00000
      3    -139.9548      1.00000
      4    -138.6740      1.00000
      5    -138.6432      1.00000
      6    -137.8214      1.00000
      7    -136.6683      1.00000
      8    -136.0408      1.00000
      9    -118.2590      1.00000
     10    -107.3674      1.00000
     11    -106.6998      1.00000
     12    -106.5871      1.00000
     13    -106.5250      1.00000
     14    -106.2813      1.00000
     15    -106.2348      1.00000
     16    -106.1564      1.00000
     17    -106.1343      1.00000
     18    -106.1121      1.00000
     19    -105.7396      1.00000
     20    -105.1632      1.00000
     21    -104.8757      1.00000
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     31     -94.1703      1.00000
     32     -94.1489      1.00000
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     53     -67.0492      1.00000
     54     -66.4527      1.00000
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    387      -0.9732      0.99731
    388       0.6242      0.00000
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    478       8.4054      0.00000
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    519       9.7281      0.00000
    520       9.7851      0.00000
 Fermi energy:        -0.8759345890

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5604      1.00000
      2    -140.3512      1.00000
      3    -139.9548      1.00000
      4    -138.6741      1.00000
      5    -138.6432      1.00000
      6    -137.8215      1.00000
      7    -136.6683      1.00000
      8    -136.0408      1.00000
      9    -117.3122      1.00000
     10    -107.3674      1.00000
     11    -106.6997      1.00000
     12    -106.5871      1.00000
     13    -106.5243      1.00000
     14    -106.2813      1.00000
     15    -106.2348      1.00000
     16    -106.1561      1.00000
     17    -106.1343      1.00000
     18    -106.1121      1.00000
     19    -105.7396      1.00000
     20    -105.1633      1.00000
     21    -104.8757      1.00000
     22    -104.7981      1.00000
     23    -104.6300      1.00000
     24     -94.8503      1.00000
     25     -94.7823      1.00000
     26     -94.6809      1.00000
     27     -94.5754      1.00000
     28     -94.5703      1.00000
     29     -94.5666      1.00000
     30     -94.1975      1.00000
     31     -94.1703      1.00000
     32     -94.1489      1.00000
     33     -92.9494      1.00000
     34     -92.9236      1.00000
     35     -92.8849      1.00000
     36     -92.8445      1.00000
     37     -92.8262      1.00000
     38     -92.8081      1.00000
     39     -92.1179      1.00000
     40     -92.0002      1.00000
     41     -91.9926      1.00000
     42     -90.8940      1.00000
     43     -90.8838      1.00000
     44     -90.8701      1.00000
     45     -90.2623      1.00000
     46     -90.2545      1.00000
     47     -90.2480      1.00000
     48     -73.2355      1.00000
     49     -73.2090      1.00000
     50     -73.0865      1.00000
     51     -67.1620      1.00000
     52     -67.0746      1.00000
     53     -67.0492      1.00000
     54     -66.4526      1.00000
     55     -66.4214      1.00000
     56     -66.4128      1.00000
     57     -66.3376      1.00000
     58     -66.3181      1.00000
     59     -66.2914      1.00000
     60     -66.2723      1.00000
     61     -66.2580      1.00000
     62     -66.2289      1.00000
     63     -66.0627      1.00000
     64     -66.0193      1.00000
     65     -66.0122      1.00000
     66     -65.9593      1.00000
     67     -65.9442      1.00000
     68     -65.9175      1.00000
     69     -65.9167      1.00000
     70     -65.9127      1.00000
     71     -65.8930      1.00000
     72     -65.8693      1.00000
     73     -65.8566      1.00000
     74     -65.8486      1.00000
     75     -65.8432      1.00000
     76     -65.8148      1.00000
     77     -65.8031      1.00000
     78     -65.4887      1.00000
     79     -65.4652      1.00000
     80     -65.4524      1.00000
     81     -64.9458      1.00000
     82     -64.8931      1.00000
     83     -64.8341      1.00000
     84     -64.6490      1.00000
     85     -64.6067      1.00000
     86     -64.5596      1.00000
     87     -64.5558      1.00000
     88     -64.5340      1.00000
     89     -64.4875      1.00000
     90     -64.4017      1.00000
     91     -64.3622      1.00000
     92     -64.3101      1.00000
     93     -26.1767      1.00000
     94     -25.9783      1.00000
     95     -25.1228      1.00000
     96     -24.9536      1.00000
     97     -24.7901      1.00000
     98     -24.6501      1.00000
     99     -24.6226      1.00000
    100     -24.3326      1.00000
    101     -24.1864      1.00000
    102     -24.0808      1.00000
    103     -23.8153      1.00000
    104     -23.7663      1.00000
    105     -23.7056      1.00000
    106     -23.6747      1.00000
    107     -23.5651      1.00000
    108     -23.3762      1.00000
    109     -23.3698      1.00000
    110     -23.3029      1.00000
    111     -23.2250      1.00000
    112     -23.1456      1.00000
    113     -23.0098      1.00000
    114     -22.9576      1.00000
    115     -22.7569      1.00000
    116     -22.6545      1.00000
    117     -22.6095      1.00000
    118     -22.4236      1.00000
    119     -22.3573      1.00000
    120     -22.3228      1.00000
    121     -22.3082      1.00000
    122     -22.2647      1.00000
    123     -22.2352      1.00000
    124     -22.1872      1.00000
    125     -22.0740      1.00000
    126     -21.9713      1.00000
    127     -21.9479      1.00000
    128     -21.9338      1.00000
    129     -21.8641      1.00000
    130     -21.8126      1.00000
    131     -21.7294      1.00000
    132     -21.6976      1.00000
    133     -21.6725      1.00000
    134     -21.6515      1.00000
    135     -21.5616      1.00000
    136     -21.5215      1.00000
    137     -21.4621      1.00000
    138     -21.4448      1.00000
    139     -21.3919      1.00000
    140     -21.2334      1.00000
    141     -21.2014      1.00000
    142     -21.1394      1.00000
    143     -21.1148      1.00000
    144     -21.0992      1.00000
    145     -21.0343      1.00000
    146     -21.0240      1.00000
    147     -20.8715      1.00000
    148     -20.8268      1.00000
    149     -20.7726      1.00000
    150     -20.6281      1.00000
    151     -20.6001      1.00000
    152     -20.4004      1.00000
    153     -20.2756      1.00000
    154     -20.2455      1.00000
    155     -19.8250      1.00000
    156     -19.6876      1.00000
    157     -19.4897      1.00000
    158     -19.2344      1.00000
    159     -18.9948      1.00000
    160     -18.8532      1.00000
    161     -18.5496      1.00000
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    163     -18.3316      1.00000
    164     -16.3294      1.00000
    165     -14.4754      1.00000
    166     -13.5339      1.00000
    167     -13.2183      1.00000
    168     -12.8022      1.00000
    169     -12.3449      1.00000
    170     -12.2415      1.00000
    171     -12.1548      1.00000
    172     -11.9853      1.00000
    173     -11.8316      1.00000
    174     -11.6189      1.00000
    175     -11.4279      1.00000
    176     -11.3290      1.00000
    177     -11.1737      1.00000
    178     -10.9966      1.00000
    179     -10.9153      1.00000
    180     -10.8238      1.00000
    181     -10.6327      1.00000
    182     -10.6162      1.00000
    183     -10.4714      1.00000
    184     -10.3150      1.00000
    185     -10.1941      1.00000
    186     -10.0481      1.00000
    187      -9.9834      1.00000
    188      -9.8914      1.00000
    189      -9.8264      1.00000
    190      -9.7498      1.00000
    191      -9.6572      1.00000
    192      -9.6330      1.00000
    193      -9.5436      1.00000
    194      -9.4556      1.00000
    195      -9.3807      1.00000
    196      -9.2769      1.00000
    197      -9.1860      1.00000
    198      -9.1187      1.00000
    199      -9.0839      1.00000
    200      -9.0651      1.00000
    201      -9.0093      1.00000
    202      -8.9150      1.00000
    203      -8.6909      1.00000
    204      -8.6738      1.00000
    205      -8.5831      1.00000
    206      -8.4546      1.00000
    207      -8.4452      1.00000
    208      -8.4069      1.00000
    209      -8.3727      1.00000
    210      -8.3221      1.00000
    211      -8.2950      1.00000
    212      -8.2578      1.00000
    213      -8.2144      1.00000
    214      -8.1899      1.00000
    215      -8.1301      1.00000
    216      -8.0327      1.00000
    217      -7.9900      1.00000
    218      -7.9540      1.00000
    219      -7.9005      1.00000
    220      -7.8791      1.00000
    221      -7.8252      1.00000
    222      -7.7850      1.00000
    223      -7.6250      1.00000
    224      -7.6057      1.00000
    225      -7.5508      1.00000
    226      -7.5133      1.00000
    227      -7.3175      1.00000
    228      -7.2831      1.00000
    229      -7.2517      1.00000
    230      -7.1711      1.00000
    231      -7.1511      1.00000
    232      -7.1268      1.00000
    233      -7.0896      1.00000
    234      -7.0131      1.00000
    235      -6.9270      1.00000
    236      -6.9062      1.00000
    237      -6.6910      1.00000
    238      -6.6651      1.00000
    239      -6.6259      1.00000
    240      -6.5967      1.00000
    241      -6.5765      1.00000
    242      -6.5549      1.00000
    243      -6.5338      1.00000
    244      -6.4752      1.00000
    245      -6.4211      1.00000
    246      -6.3980      1.00000
    247      -6.3541      1.00000
    248      -6.3012      1.00000
    249      -6.2920      1.00000
    250      -6.2168      1.00000
    251      -6.1811      1.00000
    252      -6.1213      1.00000
    253      -6.1034      1.00000
    254      -6.0513      1.00000
    255      -6.0313      1.00000
    256      -6.0272      1.00000
    257      -5.9682      1.00000
    258      -5.9424      1.00000
    259      -5.8756      1.00000
    260      -5.8716      1.00000
    261      -5.8383      1.00000
    262      -5.7968      1.00000
    263      -5.7397      1.00000
    264      -5.7111      1.00000
    265      -5.6614      1.00000
    266      -5.5736      1.00000
    267      -5.5671      1.00000
    268      -5.5533      1.00000
    269      -5.4775      1.00000
    270      -5.4451      1.00000
    271      -5.4263      1.00000
    272      -5.4101      1.00000
    273      -5.3911      1.00000
    274      -5.3804      1.00000
    275      -5.3653      1.00000
    276      -5.3002      1.00000
    277      -5.2936      1.00000
    278      -5.2725      1.00000
    279      -5.2229      1.00000
    280      -5.2035      1.00000
    281      -5.1646      1.00000
    282      -5.1429      1.00000
    283      -5.1190      1.00000
    284      -5.1171      1.00000
    285      -5.0852      1.00000
    286      -5.0777      1.00000
    287      -5.0527      1.00000
    288      -5.0201      1.00000
    289      -5.0060      1.00000
    290      -4.9698      1.00000
    291      -4.9429      1.00000
    292      -4.9197      1.00000
    293      -4.8950      1.00000
    294      -4.8548      1.00000
    295      -4.8365      1.00000
    296      -4.8178      1.00000
    297      -4.8069      1.00000
    298      -4.7880      1.00000
    299      -4.7739      1.00000
    300      -4.7610      1.00000
    301      -4.7276      1.00000
    302      -4.7218      1.00000
    303      -4.6796      1.00000
    304      -4.6551      1.00000
    305      -4.5879      1.00000
    306      -4.5808      1.00000
    307      -4.5559      1.00000
    308      -4.5145      1.00000
    309      -4.4908      1.00000
    310      -4.4369      1.00000
    311      -4.4061      1.00000
    312      -4.3883      1.00000
    313      -4.3474      1.00000
    314      -4.3385      1.00000
    315      -4.3126      1.00000
    316      -4.2698      1.00000
    317      -4.2407      1.00000
    318      -4.2240      1.00000
    319      -4.1912      1.00000
    320      -4.1799      1.00000
    321      -4.1472      1.00000
    322      -4.1279      1.00000
    323      -4.0701      1.00000
    324      -4.0542      1.00000
    325      -4.0152      1.00000
    326      -4.0035      1.00000
    327      -3.9765      1.00000
    328      -3.9398      1.00000
    329      -3.9331      1.00000
    330      -3.9195      1.00000
    331      -3.8501      1.00000
    332      -3.8437      1.00000
    333      -3.8105      1.00000
    334      -3.7800      1.00000
    335      -3.7622      1.00000
    336      -3.7190      1.00000
    337      -3.6874      1.00000
    338      -3.6554      1.00000
    339      -3.5977      1.00000
    340      -3.5682      1.00000
    341      -3.5617      1.00000
    342      -3.5415      1.00000
    343      -3.5136      1.00000
    344      -3.4667      1.00000
    345      -3.4106      1.00000
    346      -3.3932      1.00000
    347      -3.3553      1.00000
    348      -3.3325      1.00000
    349      -3.2982      1.00000
    350      -3.2328      1.00000
    351      -3.1830      1.00000
    352      -3.1685      1.00000
    353      -3.1477      1.00000
    354      -3.1100      1.00000
    355      -3.0881      1.00000
    356      -3.0596      1.00000
    357      -2.9917      1.00000
    358      -2.9657      1.00000
    359      -2.9536      1.00000
    360      -2.9143      1.00000
    361      -2.9019      1.00000
    362      -2.8449      1.00000
    363      -2.8265      1.00000
    364      -2.7639      1.00000
    365      -2.7443      1.00000
    366      -2.7186      1.00000
    367      -2.6892      1.00000
    368      -2.6684      1.00000
    369      -2.6104      1.00000
    370      -2.5470      1.00000
    371      -2.5158      1.00000
    372      -2.4752      1.00000
    373      -2.4434      1.00000
    374      -2.4201      1.00000
    375      -2.3563      1.00000
    376      -2.1735      1.00000
    377      -2.1194      1.00000
    378      -2.0264      1.00000
    379      -1.7573      1.00000
    380      -1.6529      1.00000
    381      -1.6196      1.00000
    382      -1.2880      1.00000
    383      -1.1331      1.00000
    384      -0.9689      0.99613
    385      -0.7891      0.00656
    386       0.0064      0.00000
    387       0.0305      0.00000
    388       0.6244      0.00000
    389       2.8636      0.00000
    390       3.5080      0.00000
    391       3.6831      0.00000
    392       4.0249      0.00000
    393       4.3401      0.00000
    394       4.6793      0.00000
    395       4.7272      0.00000
    396       4.8941      0.00000
    397       5.0548      0.00000
    398       5.1402      0.00000
    399       5.1799      0.00000
    400       5.2632      0.00000
    401       5.3911      0.00000
    402       5.4099      0.00000
    403       5.5764      0.00000
    404       5.6363      0.00000
    405       5.6988      0.00000
    406       5.7939      0.00000
    407       5.8132      0.00000
    408       5.8617      0.00000
    409       5.8808      0.00000
    410       5.9443      0.00000
    411       6.0066      0.00000
    412       6.0569      0.00000
    413       6.1493      0.00000
    414       6.1855      0.00000
    415       6.2061      0.00000
    416       6.2636      0.00000
    417       6.2811      0.00000
    418       6.3741      0.00000
    419       6.4218      0.00000
    420       6.4629      0.00000
    421       6.5112      0.00000
    422       6.5763      0.00000
    423       6.5996      0.00000
    424       6.6576      0.00000
    425       6.6826      0.00000
    426       6.6986      0.00000
    427       6.8146      0.00000
    428       6.8641      0.00000
    429       6.9049      0.00000
    430       6.9398      0.00000
    431       6.9577      0.00000
    432       7.0271      0.00000
    433       7.0746      0.00000
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    447       7.5671      0.00000
    448       7.6072      0.00000
    449       7.6307      0.00000
    450       7.6585      0.00000
    451       7.6808      0.00000
    452       7.7248      0.00000
    453       7.7330      0.00000
    454       7.7505      0.00000
    455       7.7901      0.00000
    456       7.8116      0.00000
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    458       7.8316      0.00000
    459       7.8473      0.00000
    460       7.8987      0.00000
    461       7.9453      0.00000
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    468       8.1385      0.00000
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    477       8.4029      0.00000
    478       8.4160      0.00000
    479       8.4682      0.00000
    480       8.5150      0.00000
    481       8.5313      0.00000
    482       8.5745      0.00000
    483       8.5868      0.00000
    484       8.6078      0.00000
    485       8.6471      0.00000
    486       8.6602      0.00000
    487       8.6838      0.00000
    488       8.7259      0.00000
    489       8.7569      0.00000
    490       8.7788      0.00000
    491       8.8071      0.00000
    492       8.8338      0.00000
    493       8.8735      0.00000
    494       8.9175      0.00000
    495       8.9356      0.00000
    496       8.9466      0.00000
    497       8.9929      0.00000
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    499       9.0721      0.00000
    500       9.0866      0.00000
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    502       9.1379      0.00000
    503       9.1908      0.00000
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    505       9.2177      0.00000
    506       9.2467      0.00000
    507       9.2610      0.00000
    508       9.3287      0.00000
    509       9.3821      0.00000
    510       9.3883      0.00000
    511       9.4666      0.00000
    512       9.4747      0.00000
    513       9.5173      0.00000
    514       9.5456      0.00000
    515       9.5766      0.00000
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    518       9.7006      0.00000
    519       9.7461      0.00000
    520       9.7992      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
-79.606  16.936 -16.818   0.048   0.123  -0.134   0.039   0.104
 16.936   3.716  -6.532  -0.010  -0.022   0.010  -0.008  -0.018
-16.818  -6.532  15.577   0.024   0.049  -0.036   0.025   0.042
  0.048  -0.010   0.024 -75.901  -0.338  -0.086 -66.136  -0.282
  0.123  -0.022   0.049  -0.338 -76.155   0.174  -0.282 -66.344
 -0.134   0.010  -0.036  -0.086   0.174 -76.399  -0.076   0.143
  0.039  -0.008   0.025 -66.136  -0.282  -0.076 -57.679  -0.236
  0.104  -0.018   0.042  -0.282 -66.344   0.143  -0.236 -57.850
 -0.117   0.006  -0.026  -0.076   0.143 -66.551  -0.066   0.117
  0.019  -0.010   0.042   6.848  -0.200  -0.023   3.552  -0.185
  0.059  -0.020   0.048  -0.200   6.673   0.122  -0.185   3.388
 -0.037   0.038  -0.036  -0.023   0.122   6.570  -0.019   0.112
 -0.094   0.009   0.018  -0.084   0.001   0.037  -0.077  -0.001
 -0.357   0.086  -0.075   0.066   0.022   0.001   0.055   0.019
 -0.001   0.010  -0.017  -0.014   0.079   0.043  -0.010   0.070
  0.183  -0.053   0.086   0.001  -0.100   0.097  -0.001  -0.090
 -0.264   0.060  -0.062  -0.010   0.016  -0.091  -0.010   0.011
  0.079   0.000  -0.000   0.043  -0.010  -0.049   0.038  -0.007
  0.375  -0.050  -0.073  -0.052  -0.011  -0.010  -0.043  -0.009
  0.018  -0.007  -0.026   0.021  -0.043  -0.031   0.015  -0.038
 -0.196   0.041   0.021  -0.010   0.056  -0.103  -0.007   0.049
  0.264  -0.038  -0.024  -0.001  -0.025   0.067  -0.002  -0.020
 -0.058  -0.006  -0.025  -0.002   0.014   0.056   0.008   0.014
 -0.359  -0.030  -0.051   0.039   0.002   0.014   0.031  -0.001
 -0.032  -0.008   0.007  -0.027   0.013   0.017  -0.024   0.004
  0.192  -0.000   0.023   0.014  -0.013   0.103   0.014  -0.002
 -0.242  -0.009  -0.053   0.007   0.032  -0.040   0.010   0.030
 -0.008  -0.001   0.028  -0.015  -0.016  -0.004  -0.015  -0.013
 -0.008   0.001   0.028  -0.013  -0.014  -0.030  -0.008  -0.012
  0.006  -0.001  -0.021   0.009   0.003   0.000   0.006  -0.002
  0.012   0.001  -0.037   0.015   0.023   0.004   0.015   0.018
 -0.006   0.000   0.015   0.000   0.001  -0.016   0.000   0.004
 -0.008  -0.001   0.030  -0.009  -0.026   0.007  -0.003  -0.023
  0.006   0.001  -0.017   0.019   0.008   0.005   0.016   0.006
  0.000   0.012  -0.005   0.139   0.087   0.012   0.114   0.074
  0.004   0.008   0.004   0.007   0.057   0.237   0.010   0.049
 -0.007  -0.008   0.007  -0.006   0.079   0.002  -0.008   0.059
 -0.008  -0.016   0.009  -0.137  -0.093   0.016  -0.111  -0.082
  0.012   0.005  -0.001   0.002  -0.089   0.096   0.001  -0.070
 -0.000   0.014  -0.013  -0.025   0.183  -0.088  -0.014   0.152
 -0.007  -0.010   0.007  -0.078  -0.039   0.027  -0.068  -0.034
 pseudopotential strength for first ion, spin component:           2
-79.560  16.750 -16.683   0.001   0.053  -0.127   0.001   0.047
 16.750   3.719  -6.573   0.011   0.008   0.008   0.013   0.011
-16.683  -6.573  15.557  -0.017  -0.011  -0.031  -0.007  -0.007
  0.001   0.011  -0.017 -75.491  -0.006  -0.014 -65.784   0.005
  0.053   0.008  -0.011  -0.006 -75.454   0.012   0.005 -65.746
 -0.127   0.008  -0.031  -0.014   0.012 -75.494  -0.008   0.011
  0.001   0.013  -0.007 -65.784   0.005  -0.008 -57.379   0.011
  0.047   0.011  -0.007   0.005 -65.746   0.011   0.011 -57.342
 -0.112   0.006  -0.014  -0.008   0.011 -65.780  -0.004   0.011
 -0.044  -0.019   0.054   7.144  -0.086  -0.050   3.804  -0.094
 -0.031  -0.032   0.064  -0.086   7.113  -0.019  -0.094   3.762
 -0.032   0.033  -0.022  -0.050  -0.019   7.077  -0.050  -0.017
 -0.011   0.023  -0.029  -0.100  -0.012  -0.037  -0.087  -0.010
  0.015   0.037  -0.037   0.042   0.007  -0.012   0.039   0.009
  0.027   0.000  -0.002   0.013   0.076   0.047   0.010   0.070
  0.005   0.014  -0.023  -0.012  -0.086  -0.019  -0.010  -0.077
  0.011   0.012  -0.009  -0.022  -0.030  -0.068  -0.020  -0.025
  0.039  -0.011  -0.026   0.064   0.008   0.046   0.057   0.007
  0.078  -0.033  -0.193  -0.017   0.012   0.008  -0.013   0.012
 -0.008  -0.004  -0.044  -0.014  -0.035  -0.036  -0.015  -0.028
 -0.008   0.006   0.067   0.008   0.045   0.040   0.007   0.042
  0.029  -0.015  -0.091   0.009   0.029   0.043   0.004   0.024
 -0.071  -0.022   0.034  -0.034  -0.002  -0.065  -0.024  -0.002
 -0.142  -0.048   0.081  -0.010  -0.029  -0.002  -0.015  -0.032
 -0.001  -0.005   0.007   0.023  -0.006   0.028   0.022  -0.015
 -0.013  -0.011   0.001  -0.002  -0.005  -0.076  -0.002   0.002
 -0.056  -0.019   0.044   0.005  -0.033  -0.019   0.009  -0.029
 -0.001   0.003   0.000   0.028   0.047  -0.003   0.017   0.037
 -0.003   0.004   0.014   0.037   0.013   0.089   0.034   0.011
  0.004  -0.002  -0.017  -0.004   0.001  -0.001  -0.005  -0.006
  0.005  -0.003  -0.010  -0.040  -0.039  -0.021  -0.027  -0.033
 -0.006   0.001   0.020  -0.001  -0.008   0.070  -0.002   0.000
 -0.001   0.004  -0.001   0.027   0.057  -0.010   0.027   0.041
  0.003  -0.001  -0.006  -0.027  -0.019  -0.030  -0.022  -0.015
  0.010  -0.010   0.020  -0.066  -0.164   0.033  -0.063  -0.147
  0.012  -0.002  -0.013  -0.133  -0.025  -0.247  -0.122  -0.028
 -0.006  -0.001  -0.011   0.025   0.071  -0.002   0.023   0.056
 -0.017   0.006  -0.018   0.089   0.150   0.072   0.087   0.133
  0.011   0.007  -0.016  -0.002   0.022  -0.237  -0.001   0.016
  0.010  -0.013   0.033  -0.154  -0.171   0.035  -0.130  -0.157
 -0.011   0.000  -0.005   0.069   0.068   0.127   0.067   0.061
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.010   0.005  -0.000  -0.000  -0.004   0.000   0.000   0.004  -0.000  -0.001   0.001  -0.000  -0.002  -0.000   0.001
 -0.010   1.166   0.002   0.212   0.168  -0.184  -0.229  -0.181   0.202   0.006   0.005  -0.008  -0.076  -0.208  -0.042  -0.035
  0.005   0.002   0.000  -0.000  -0.001   0.004  -0.000   0.000  -0.003  -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
 -0.000   0.212  -0.000   2.974   0.956  -0.161  -1.036  -1.026   0.178   0.031   0.027  -0.005  -0.172   0.064   0.010  -0.009
 -0.000   0.168  -0.001   0.956   4.086  -0.794  -1.026  -2.233   0.860   0.027   0.063  -0.024  -0.030   0.089   0.178  -0.181
 -0.004  -0.184   0.004  -0.161  -0.794   4.063   0.178   0.860  -2.206  -0.005  -0.024   0.064   0.113   0.005   0.001   0.172
  0.000  -0.229  -0.000  -1.036  -1.026   0.178   1.104   1.100  -0.196  -0.029  -0.029   0.005   0.188  -0.070  -0.012   0.011
  0.000  -0.181   0.000  -1.026  -2.233   0.860   1.100   2.391  -0.931  -0.029  -0.063   0.025   0.033  -0.097  -0.195   0.198
  0.004   0.202  -0.003   0.178   0.860  -2.206  -0.196  -0.931   2.359   0.005   0.025  -0.064  -0.122  -0.005  -0.001  -0.186
 -0.000   0.006  -0.000   0.031   0.027  -0.005  -0.029  -0.029   0.005   0.001   0.001  -0.000  -0.005   0.001   0.001  -0.001
 -0.001   0.005  -0.000   0.027   0.063  -0.024  -0.029  -0.063   0.025   0.001   0.002  -0.001  -0.002   0.003   0.006  -0.006
  0.001  -0.008   0.000  -0.005  -0.024   0.064   0.005   0.025  -0.064  -0.000  -0.001   0.002   0.002  -0.000  -0.001   0.003
 -0.000  -0.076  -0.001  -0.172  -0.030   0.113   0.188   0.033  -0.122  -0.005  -0.002   0.002   1.856  -0.015   0.029  -0.224
 -0.002  -0.208   0.001   0.064   0.089   0.005  -0.070  -0.097  -0.005   0.001   0.003  -0.000  -0.015   1.987  -0.007  -0.026
 -0.000  -0.042   0.001   0.010   0.178   0.001  -0.012  -0.195  -0.001   0.001   0.006  -0.001   0.029  -0.007   1.998   0.067
  0.001  -0.035  -0.001  -0.009  -0.181   0.172   0.011   0.198  -0.186  -0.001  -0.006   0.003  -0.224  -0.026   0.067   1.675
 -0.001  -0.071   0.001  -0.082  -0.040  -0.111   0.089   0.043   0.121  -0.002  -0.002  -0.003   0.030  -0.001  -0.007   0.061
 -0.001  -0.016   0.000   0.061   0.036   0.074  -0.067  -0.039  -0.081   0.002   0.001   0.002  -0.023  -0.007  -0.001   0.026
 -0.002   0.084   0.000  -0.013  -0.034   0.030   0.014   0.037  -0.032  -0.000  -0.001   0.001  -0.007  -0.036   0.002  -0.007
 -0.000   0.028   0.000  -0.039  -0.089   0.005   0.043   0.097  -0.005  -0.001  -0.003   0.000  -0.001   0.003  -0.042  -0.015
  0.000  -0.067  -0.000   0.038   0.065   0.093  -0.041  -0.070  -0.102   0.001   0.002   0.003   0.025  -0.008  -0.015  -0.002
 -0.001   0.041   0.000   0.034   0.047   0.002  -0.038  -0.051  -0.002   0.001   0.001  -0.000  -0.004   0.007   0.004  -0.012
 -0.000  -0.002   0.000   0.008   0.005   0.008  -0.008  -0.006  -0.010   0.000   0.000   0.000   0.005  -0.001  -0.000   0.003
  0.000   0.010   0.000  -0.002  -0.005   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.004   0.001  -0.001
  0.000   0.003   0.000  -0.005  -0.011   0.000   0.005   0.011  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.004  -0.002
 -0.000  -0.007  -0.000   0.005   0.009   0.010  -0.006  -0.010  -0.011   0.000   0.000   0.000   0.003  -0.001  -0.002   0.009
  0.000   0.005   0.000   0.004   0.005   0.001  -0.004  -0.006  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.002
  0.001  -0.021  -0.000  -0.039  -0.040  -0.001   0.032   0.041  -0.001  -0.001  -0.001   0.000   0.005  -0.004   0.002  -0.000
  0.001  -0.013  -0.000   0.020   0.044  -0.099  -0.018  -0.051   0.091   0.000   0.001  -0.002  -0.010   0.006   0.001  -0.010
 -0.001   0.014   0.000  -0.034  -0.075   0.024   0.034   0.068  -0.026  -0.001  -0.002   0.001  -0.000  -0.002  -0.004   0.001
 -0.002   0.027   0.000   0.034   0.011  -0.001  -0.025  -0.012  -0.001   0.001   0.000  -0.000  -0.003   0.006  -0.006  -0.004
  0.001  -0.007  -0.000   0.027   0.075  -0.052  -0.029  -0.074   0.053   0.001   0.002  -0.001   0.001   0.000   0.010  -0.005
  0.001  -0.025  -0.000   0.004  -0.044   0.027   0.005   0.038  -0.025  -0.000  -0.001   0.001  -0.001   0.002  -0.001   0.008
 -0.001   0.009   0.000   0.001  -0.001  -0.011   0.002   0.002   0.006  -0.000  -0.000  -0.000   0.005  -0.002   0.000  -0.001
  0.000  -0.001  -0.000  -0.006  -0.003  -0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.011  -0.001  -0.003   0.006   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 -0.000   0.001   0.000  -0.003  -0.010   0.002   0.002   0.004  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.001   0.000   0.006   0.001  -0.001  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
  0.000  -0.000  -0.000   0.002   0.007  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.001   0.000   0.004  -0.006   0.004   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000
 -0.000   0.001  -0.000   0.002   0.000  -0.003  -0.000  -0.000   0.001   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   0.001  -0.001  -0.002  -0.001   0.002   0.002   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001   0.092  -0.001  -0.058  -0.040  -0.204   0.065   0.046   0.223  -0.002  -0.001  -0.007   0.125   0.033  -0.026   0.182
  0.001  -0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.001  -0.058  -0.000   0.009  -0.003   0.061  -0.005   0.005  -0.069   0.001   0.000   0.002  -0.049  -0.016   0.026  -0.053
 -0.002  -0.040  -0.000  -0.003  -0.001   0.029   0.005   0.009  -0.038   0.000   0.001   0.000  -0.014  -0.009  -0.001  -0.016
 -0.001  -0.204   0.001   0.061   0.029   0.374  -0.068  -0.037  -0.398   0.002   0.000   0.014  -0.245  -0.051   0.052  -0.359
  0.002   0.065  -0.000  -0.005   0.005  -0.068   0.001  -0.006   0.077  -0.000  -0.000  -0.002   0.054   0.017  -0.028   0.057
  0.002   0.046  -0.000   0.005   0.009  -0.037  -0.006  -0.018   0.047  -0.000  -0.000  -0.001   0.015   0.009   0.001   0.017
  0.001   0.223  -0.001  -0.069  -0.038  -0.398   0.077   0.047   0.422  -0.002  -0.001  -0.013   0.266   0.056  -0.057   0.390
 -0.000  -0.002   0.000   0.001   0.000   0.002  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.007   0.000   0.002   0.000   0.014  -0.002  -0.001  -0.013   0.000   0.000   0.000  -0.009  -0.002   0.002  -0.013
  0.001   0.125  -0.001  -0.049  -0.014  -0.245   0.054   0.015   0.266  -0.002  -0.000  -0.009   0.148   0.034  -0.029   0.220
  0.000   0.033  -0.000  -0.016  -0.009  -0.051   0.017   0.009   0.056  -0.001  -0.000  -0.002   0.034   0.010  -0.007   0.048
 -0.000  -0.026   0.000   0.026  -0.001   0.052  -0.028   0.001  -0.057   0.001  -0.000   0.002  -0.029  -0.007   0.007  -0.046
  0.001   0.182  -0.001  -0.053  -0.016  -0.359   0.057   0.017   0.390  -0.002  -0.000  -0.013   0.220   0.048  -0.046   0.327
 -0.000  -0.027   0.000   0.007  -0.020   0.049  -0.007   0.022  -0.053   0.000  -0.001   0.002  -0.038  -0.006   0.010  -0.057
  0.000  -0.016   0.000   0.006   0.004   0.030  -0.007  -0.004  -0.032   0.000   0.000   0.001  -0.027  -0.005   0.002  -0.036
 -0.001  -0.002  -0.000   0.000  -0.001   0.005   0.000   0.001  -0.006  -0.000  -0.000   0.000  -0.004  -0.006   0.002  -0.005
 -0.000   0.003  -0.000  -0.002  -0.002  -0.005   0.002   0.002   0.005  -0.000  -0.000  -0.000   0.003   0.002  -0.004   0.009
  0.001  -0.025   0.000   0.010   0.006   0.048  -0.010  -0.006  -0.050   0.000   0.000   0.002  -0.036  -0.007   0.008  -0.058
 -0.001   0.007  -0.000  -0.002  -0.000  -0.012   0.002   0.001   0.013  -0.000   0.000  -0.000   0.007  -0.001  -0.003   0.013
 -0.000  -0.002   0.000   0.000  -0.000   0.002  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.001  -0.001   0.001  -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  -0.001   0.001  -0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.001   0.000
 -0.001  -0.002   0.000   0.000  -0.000   0.003  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.002  -0.001   0.000  -0.002
  0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.002   0.004   0.000  -0.003   0.000  -0.004  -0.000  -0.002   0.006  -0.000   0.000  -0.000   0.005   0.004  -0.004   0.005
  0.001   0.005  -0.000   0.001  -0.002  -0.010   0.003   0.003   0.007  -0.000  -0.000  -0.000   0.013   0.004  -0.002   0.014
 -0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.002   0.002   0.003  -0.000
 -0.002  -0.002  -0.000   0.001  -0.000  -0.001   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.003  -0.003   0.003  -0.004
 -0.000  -0.001   0.000  -0.001   0.002   0.002   0.001   0.003  -0.004  -0.000  -0.000   0.000  -0.003   0.001   0.001   0.006
  0.002   0.002   0.000   0.002  -0.001   0.002  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.000  -0.000  -0.002   0.000  -0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.005  -0.001   0.002   0.001
  0.001  -0.000   0.000  -0.003  -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  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001   0.000
 -0.001   0.000  -0.000   0.002   0.002  -0.001   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   0.002  -0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.001  -0.000   0.000  -0.000  -0.003   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   0.001  -0.001   0.000   0.000   0.001  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.001


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


    FORLOC:  cpu time      0.0082: real time      0.0082
    FORNL :  cpu time      0.2712: real time      0.2718
    STRESS:  cpu time      2.7005: real time      2.7078
    FORCOR:  cpu time      0.4128: real time      0.4138
    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  1008.26035  1008.26035  1008.26035
  Ewald    -763.87272 -1980.68956 -4050.95909 -1963.26983    -2.84280 -3428.72489
  Hartree 22260.25381 21350.59328 19291.03343 -1842.13164  -131.83322 -3169.63393
  E(xc)   -4573.80105 -4573.48606 -4573.22798    -0.48499    -0.16985    -0.26314
  Local  -36906.21710-34784.92031-30626.56317  3828.76867   149.58435  6593.59174
  n-local   474.97824   454.73655   452.95567     0.14375     5.58714    -1.08004
  augment  3751.54453  3755.80396  3750.62291    -4.02935    -6.21144     2.93126
  Kinetic 14749.10415 14770.14394 14747.78681   -18.88503   -14.18157     3.17973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.25022     0.44216    -0.09107     0.11158    -0.06740     0.00073
  in kB       0.17658     0.31204    -0.06427     0.07874    -0.04756     0.00052
  external pressure =        0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2270.28
      direct lattice vectors                 reciprocal lattice vectors
    13.811583021  0.073831656  0.132978565     0.072184940  0.041961998 -0.000649839
    -6.839348192 11.764280793 -0.069566629    -0.000454187  0.084739759  0.000124541
     0.136882691 -0.019739693 13.930451138    -0.000691338  0.000022613  0.071792009

  length of vectors
    13.812420496 13.608079430 13.931137622     0.083497887  0.084741068  0.071795342


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.761E+03 -.303E+03 -.139E+03   0.762E+03 0.297E+03 0.135E+03   -.127E+01 0.527E+01 0.408E+01
   0.200E+03 -.575E+02 0.287E+03   -.199E+03 0.617E+02 -.281E+03   -.105E+01 -.425E+01 -.609E+01
   -.330E+02 -.314E+03 -.224E+03   0.351E+02 0.322E+03 0.230E+03   -.215E+01 -.880E+01 -.650E+01
   -.236E+03 0.252E+03 0.631E+03   0.244E+03 -.258E+03 -.654E+03   -.724E+01 0.698E+01 0.226E+02
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 -----------------------------------------------------------------------------------------------
   -.179E+02 -.287E+02 -.460E+01   0.145E-11 0.000E+00 -.104E-11   0.179E+02 0.288E+02 0.506E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87586      7.25505      7.92861         0.013663     -0.078354      0.007742
     -1.20388      2.69465     12.28698        -0.021537     -0.014593      0.031529
     12.20435      2.83957      1.56797        -0.028288      0.019797      0.001785
      2.56050     10.09733      5.39135         0.533947      0.171377     -0.137204
      4.01267      3.79525      6.27915        -0.036194     -0.001497      0.041235
     -1.24989     10.52758     10.82914        -0.073688     -0.077783     -0.094363
      5.11751      9.23600      1.59942         0.004328     -0.015318     -0.024778
      8.30284      1.39610      3.06540         0.033821      0.027026     -0.058737
      8.66006      9.02054     12.70357        -0.031617      0.041668      0.049863
     -3.70349     11.59187     12.65886        -0.064942      0.011880      0.013761
      5.58446      8.96681     12.47123        -0.011070      0.027212      0.020728
      8.30816      9.20655      1.72714        -0.027059      0.024004      0.011203
      1.46877      2.75129      1.69136         0.000319     -0.025724     -0.009352
     -1.23763      5.22542      7.56391         0.002882     -0.017336     -0.031635
      9.75052      4.13729      3.26054        -0.025687      0.013828      0.054541
      5.36500      1.41817      3.01160         0.058128     -0.024904      0.035002
      1.75761      5.25730     10.88739         0.010106     -0.020354      0.080162
      8.57383      1.31778      6.01829        -0.014365      0.005861     -0.046911
     -1.47469     10.54923      7.82485        -0.046098      0.018004      0.027369
      5.21978      6.86150      3.43373        -0.033759      0.064016     -0.006443
      1.82640     10.58108     10.87300         0.121532      0.029537     -0.019220
     -2.70934      7.86543     10.71225         0.069898      0.036986     -0.027791
      8.49567      6.42952      6.49178        -0.036975     -0.037892      0.009242
     -1.29591      5.19394     10.79351        -0.059766      0.013386      0.015827
      5.61624      1.34799      6.23824        -0.045509     -0.003489      0.052978
      5.42119      6.54001      6.57863         0.000368      0.033295     -0.005791
     -2.89730      7.76387      7.57548        -0.033260     -0.010281      0.007211
      3.73924      4.01423      3.24945         0.010361     -0.045594      0.063601
      3.23063      7.92138     10.90188         0.000063      0.103316     -0.065404
     10.22246      3.95913      6.32666        -0.019305     -0.018906      0.011452
      2.96659      0.07435      1.87296         0.013669      0.014322      0.021342
      1.81273      5.17722      7.63288        -0.102706      0.097711     -0.034353
      1.68870     10.30537      7.71044        -0.058841     -0.008871     -0.026940
      1.85314      2.62712     12.41325         0.087155     -0.072530      0.001111
      8.22542      6.65595      3.29522         0.016327     -0.021627      0.014384
     11.07688      0.06424     12.31378        -0.004533      0.008085     -0.093621
     10.72506      0.24654      1.39534        -0.067439      0.082554     -0.011436
     11.94429      1.15221      1.53125         0.005719     -0.000819     -0.021687
     -1.33878      8.90873     10.62447        -0.005504      0.099480     -0.008359
      0.09434      5.36505     11.39383         0.022166      0.007440      0.048113
     -1.83181      6.77604      7.03868        -0.040365     -0.029124     -0.009148
      2.44410      6.40707      7.00739        -0.032526     -0.061939     -0.020706
      7.03166      1.59534      6.78335         0.052198     -0.014726      0.004060
      5.20433     10.70984     12.08669        -0.026175      0.062022     -0.027223
      6.62493      9.67245      1.83393         0.054132      0.012295      0.029210
     -5.07303     10.57513     12.66933         0.038978      0.007327      0.000571
      8.50916      2.93511      3.42111        -0.001652      0.022161     -0.004384
      5.12483      4.96630      6.37403        -0.039276     -0.070431      0.004010
      4.72620      3.02854      2.64743         0.031110     -0.025087     -0.036533
      2.43193      9.08262     11.51242        -0.005796     -0.008624     -0.037232
      0.23480     10.07905      7.47855        -0.118100     -0.012736      0.092106
      9.17765      4.87455      6.98295        -0.030009      0.017574     -0.000605
      0.34933      2.39192     11.96474        -0.026355     -0.012375     -0.040738
      1.97734      1.19620      2.24294        -0.027258      0.034058      0.022427
      6.78590      6.44510      2.79776        -0.011958     -0.011684     -0.009264
     10.98324      3.50592      2.27189         0.049240     -0.004203     -0.054670
     -2.30131     11.08770     11.87282         0.037695     -0.016632      0.054291
     -1.81773      3.78166     11.25596         0.014785      0.027181     -0.022767
     11.55297      4.03321      7.07281         0.000700     -0.014290      0.031443
      6.71133      3.04981      9.87068        -0.012412     -0.014948     -0.040661
     -1.76586     11.77116      6.58152         0.014277     -0.030027     -0.035334
      4.69271      8.02846     11.28501        -0.058573     -0.053237      0.024225
      4.53008      8.23801      2.70450        -0.013253     -0.053864      0.054874
      4.18365      0.18828      2.80680        -0.028275      0.017302      0.012193
     -4.20042      7.60701      6.78089        -0.029194     -0.035108      0.018475
      2.36926      3.80849     11.60641         0.040899     -0.044423      0.021390
      2.39856      3.96234      2.56135        -0.078558     -0.015230     -0.034900
      9.85368      0.03862     11.44405        -0.007018     -0.032181     -0.021976
      8.67644      8.07636      3.05098        -0.015171      0.041591      0.014853
      2.20555     11.42260      6.63381        -0.003014      0.177826      0.062332
      2.70984      3.94553      7.23398         0.050858     -0.066455     -0.064357
     -4.05754      8.37603     11.55607         0.000700     -0.001533      0.000028
      9.48947      0.86088      2.00719         0.007458     -0.000430     -0.033709
     -0.18488      2.98167      2.06617         0.022804      0.005100      0.024600
      0.25310     10.93479     11.28350        -0.023465      0.031198     -0.075434
     -2.24675      6.23339     11.29317         0.021511      0.002643      0.003818
      0.42242      4.94066      7.06400         0.079888     -0.012594     -0.001742
      2.45371      9.20376      6.86284         0.069044     -0.224587      0.138601
      4.69530      2.44478      6.86447         0.033341     -0.028044     -0.021188
      7.19374      8.62444     12.16827        -0.030399     -0.010731     -0.013108
      4.15486     10.65358      1.90691         0.020218     -0.043035      0.036889
      2.61903      1.39886     12.04696        -0.013031      0.043930      0.019695
      9.14970      5.64041      2.62471        -0.026008      0.003231     -0.018173
      6.85198      6.60057      7.13143        -0.024323     -0.002058      0.036013
      6.91628      1.06620      2.37105        -0.027180      0.030025     -0.007496
     -2.39802      9.18227      7.33342        -0.044785     -0.004122     -0.022404
      2.66792      6.60070     11.43267         0.051177      0.086617      0.029366
      4.24951      5.42449      3.26335         0.015714      0.067544      0.028022
     11.78274      1.40695     12.06704         0.018800     -0.029671      0.023124
     -4.52303     10.50584      2.04848         0.004055     -0.032205      0.019115
      9.73927      2.49580      6.44060         0.011877     -0.014388     -0.013557
     -1.47655      3.13618     13.77940         0.037928      0.011884      0.046510
     -1.51239     11.21659      9.36385        -0.076033     -0.042346      0.041373
     -1.21122      5.10904      9.28536        -0.008252      0.017283     -0.006368
      3.08009      8.01657      9.37977        -0.020755      0.021754      0.048446
      5.62025      1.55025      4.75015         0.023970      0.012475      0.001711
      4.74706      8.82714      0.10876         0.008878      0.018524     -0.059922
      3.45275      0.29053      0.44935        -0.011098      0.019544      0.002799
     10.43939      4.35145      4.87592        -0.006445      0.001966     -0.003559
      5.31740      7.16738      5.18591        -0.018063      0.013349      0.003112
     -3.16754      7.47422      9.03397        -0.036546     -0.036556     -0.008916
      1.81103      5.18752      9.14844         0.002287     -0.038102     -0.048143
      3.49252      3.59022      4.76209         0.008863      0.000977     -0.100067
     10.49027      0.12031     13.79774         0.025772     -0.033234      0.067111
      8.74885      8.45057      0.26679        -0.004694      0.003390     -0.014192
      8.57200      0.57365      4.45183         0.002563     -0.024141      0.061268
      2.15788     10.63708      9.07599         0.031202     -0.011957     -0.095636
      1.84797      2.95700     13.89599        -0.021996     -0.016434     -0.021941
      8.23733      6.36174      4.79961        -0.041225     -0.032193      0.051838
 -----------------------------------------------------------------------------------
    total drift:                                0.011026      0.138650      0.461793


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -995.92644274 eV

  energy  without entropy=     -995.92509168  energy(sigma->0) =     -995.92576721
 
 d Force = 0.2027159E-01[ 0.157E-01, 0.249E-01]  d Energy = 0.2292329E-01-0.265E-02
 d Force = 0.1599175E+01[ 0.174E+01, 0.146E+01]  d Ewald  = 0.1725891E+01-0.127E+00


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


    POTLOK:  cpu time      2.1899: real time      2.1957


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


 stress matrix after NEB project (eV)
      0.25022      0.11128      0.00073
      0.11158      0.44216     -0.06997
     -0.00137     -0.06740     -0.09107
  FORCES: max atom, RMS     0.577317    0.090858
  FORCE total and by dimension    0.948587    0.533947
  Stress total and by dimension    0.548340    0.442156
 Conjugate gradient step on ions:
 trial-energy change:   -0.022923  1 .order   -0.020353   -0.025018   -0.015688
  (g-gl).g = 0.923E-01      g.g   = 0.101E+00  gl.gl    = 0.583E-01
 g(Force)  = 0.100E+00   g(Stress)= 0.468E-03 ortho     = 0.407E-02
 gamma     =   1.58373
 trial     =   0.23335
 opt step  =   0.34687  (harmonic =   0.62574) maximal distance =0.03186921
 next E    =  -995.930554   (d E  =  -0.02703)


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


    WAVPRE:  cpu time      0.0206: real time      0.0208
    FEWALD:  cpu time      0.0022: real time      0.0022
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44281.13 KBytes
  max/ min on nodes  :       1640.10        995.27

    ORTHCH:  cpu time      0.1697: real time      0.1701
    POTLOK:  cpu time      2.2230: real time      2.2288
    EDDIAG:  cpu time      0.5214: real time      0.5226
     LOOP+:  cpu time    144.5250: real time    144.9269


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.6475: real time      2.6547
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6557: real time      2.6629

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.2081248E-01  (-0.3626113E+00)
 number of electron     771.0000048 magnetization       2.9946208
 augmentation part      163.8071833 magnetization       0.8901654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25068829
  Ewald energy   TEWEN  =     -6796.11369635
  -Hartree energ DENC   =    -62900.87529431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.23393544
  PAW double counting   =     84301.19278386   -91736.64296318
  entropy T*S    EENTRO =        -0.00153519
  eigenvalues    EBANDS =    -21652.22638362
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.90562345 eV

  energy without entropy =     -995.90408826  energy(sigma->0) =     -995.90485586


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




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


    TRIAL :  cpu time      3.2490: real time      3.2577
    CORREC:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.2512: real time      3.2600

 eigenvalue-minimisations  :  3630
 total energy-change (2. order) :-0.2836443E-01  (-0.2836442E-01)
 number of electron     771.0000048 magnetization       2.9946208
 augmentation part      163.8071833 magnetization       0.8901654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25068829
  Ewald energy   TEWEN  =     -6796.11369635
  -Hartree energ DENC   =    -62900.87529431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.23393544
  PAW double counting   =     84301.19278386   -91736.64296318
  entropy T*S    EENTRO =        -0.00153640
  eigenvalues    EBANDS =    -21652.25474684
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93398788 eV

  energy without entropy =     -995.93245148  energy(sigma->0) =     -995.93321968


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




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


    TRIAL :  cpu time      3.3830: real time      3.3922
    CORREC:  cpu time      0.0008: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3845: real time      3.3941

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) :-0.1111477E-02  (-0.1111477E-02)
 number of electron     771.0000048 magnetization       2.9946208
 augmentation part      163.8071833 magnetization       0.8901654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25068829
  Ewald energy   TEWEN  =     -6796.11369635
  -Hartree energ DENC   =    -62900.87529431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.23393544
  PAW double counting   =     84301.19278386   -91736.64296318
  entropy T*S    EENTRO =        -0.00153650
  eigenvalues    EBANDS =    -21652.25585822
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93509936 eV

  energy without entropy =     -995.93356286  energy(sigma->0) =     -995.93433111


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




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


    TRIAL :  cpu time      2.9531: real time      2.9611
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9544: real time      2.9628

 eigenvalue-minimisations  :  3250
 total energy-change (2. order) :-0.9333780E-04  (-0.9333669E-04)
 number of electron     771.0000048 magnetization       2.9946208
 augmentation part      163.8071833 magnetization       0.8901654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25068829
  Ewald energy   TEWEN  =     -6796.11369635
  -Hartree energ DENC   =    -62900.87529431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.23393544
  PAW double counting   =     84301.19278386   -91736.64296318
  entropy T*S    EENTRO =        -0.00153651
  eigenvalues    EBANDS =    -21652.25595154
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93519270 eV

  energy without entropy =     -995.93365618  energy(sigma->0) =     -995.93442444


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




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


    TRIAL :  cpu time      2.2602: real time      2.2662
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      2.3999: real time      2.4068

 eigenvalue-minimisations  :  2220
 total energy-change (2. order) :-0.5463779E-05  (-0.5465090E-05)
 number of electron     771.0000053 magnetization       2.9937674
 augmentation part      163.8067065 magnetization       0.8899732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25068829
  Ewald energy   TEWEN  =     -6796.11369635
  -Hartree energ DENC   =    -62900.87529431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.23393544
  PAW double counting   =     84301.19278386   -91736.64296318
  entropy T*S    EENTRO =        -0.00153651
  eigenvalues    EBANDS =    -21652.25595700
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93519816 eV

  energy without entropy =     -995.93366165  energy(sigma->0) =     -995.93442990


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




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


    POTLOK:  cpu time      0.4421: real time      0.4434
    SETDIJ:  cpu time      1.7445: real time      1.7489
    TRIAL :  cpu time      1.8853: real time      1.8906
    CORREC:  cpu time      3.1280: real time      3.1364
    CHARGE:  cpu time      0.1416: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.3425: real time      7.3627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2099383E-02  (-0.1417155E-03)
 number of electron     771.0000053 magnetization       2.9939755
 augmentation part      163.8043675 magnetization       0.8900565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25068829
  Ewald energy   TEWEN  =     -6796.11369635
  -Hartree energ DENC   =    -62900.68167233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.24546698
  PAW double counting   =     84299.41376637   -91734.88830029
  entropy T*S    EENTRO =        -0.00149257
  eigenvalues    EBANDS =    -21652.43465654
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93309878 eV

  energy without entropy =     -995.93160621  energy(sigma->0) =     -995.93235249


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




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


    POTLOK:  cpu time      0.4488: real time      0.4499
    SETDIJ:  cpu time      1.7327: real time      1.7372
    TRIAL :  cpu time      1.8489: real time      1.8541
    CORREC:  cpu time      3.1328: real time      3.1412
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.3072: real time      7.3272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1411280E-03  (-0.4499303E-03)
 number of electron     771.0000053 magnetization       2.9945361
 augmentation part      163.8072879 magnetization       0.8905484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25068829
  Ewald energy   TEWEN  =     -6796.11369635
  -Hartree energ DENC   =    -62900.27000092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.22899806
  PAW double counting   =     84298.88376227   -91734.11234170
  entropy T*S    EENTRO =        -0.00137337
  eigenvalues    EBANDS =    -21653.07599860
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93323991 eV

  energy without entropy =     -995.93186653  energy(sigma->0) =     -995.93255322


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4629: real time      0.4640
    SETDIJ:  cpu time      1.7653: real time      1.7700
    TRIAL :  cpu time      1.8282: real time      1.8334
    CORREC:  cpu time      3.0936: real time      3.1019
    CHARGE:  cpu time      0.1412: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time      7.2922: real time      7.3121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4646376E-03  (-0.8383791E-04)
 number of electron     771.0000053 magnetization       2.9946230
 augmentation part      163.8058445 magnetization       0.8904687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25068829
  Ewald energy   TEWEN  =     -6796.11369635
  -Hartree energ DENC   =    -62900.81400246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.24781189
  PAW double counting   =     84299.13025920   -91734.63119235
  entropy T*S    EENTRO =        -0.00135488
  eigenvalues    EBANDS =    -21652.27904099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93370454 eV

  energy without entropy =     -995.93234967  energy(sigma->0) =     -995.93302710


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4589: real time      0.4603
    SETDIJ:  cpu time      1.7766: real time      1.7810
    TRIAL :  cpu time      1.8084: real time      1.8135
    CORREC:  cpu time      3.2384: real time      3.2470
    CHARGE:  cpu time      0.1387: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.4222: real time      7.4423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8092749E-04  (-0.7318394E-04)
 number of electron     771.0000053 magnetization       2.9945833
 augmentation part      163.8069782 magnetization       0.8904126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25068829
  Ewald energy   TEWEN  =     -6796.11369635
  -Hartree energ DENC   =    -62900.57938073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.23833039
  PAW double counting   =     84298.85305542   -91734.21190335
  entropy T*S    EENTRO =        -0.00136400
  eigenvalues    EBANDS =    -21652.64636586
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93378547 eV

  energy without entropy =     -995.93242147  energy(sigma->0) =     -995.93310347


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4487: real time      0.4498
    SETDIJ:  cpu time      1.7909: real time      1.7956
    TRIAL :  cpu time      1.8268: real time      1.8321
    CORREC:  cpu time      3.1714: real time      3.1798
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.3774: real time      7.3975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7053842E-04  (-0.5360401E-04)
 number of electron     771.0000053 magnetization       2.9945112
 augmentation part      163.8065056 magnetization       0.8903660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25068829
  Ewald energy   TEWEN  =     -6796.11369635
  -Hartree energ DENC   =    -62900.82104712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.24650217
  PAW double counting   =     84299.16020948   -91734.64855757
  entropy T*S    EENTRO =        -0.00138012
  eigenvalues    EBANDS =    -21652.28343252
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93385601 eV

  energy without entropy =     -995.93247589  energy(sigma->0) =     -995.93316595


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4421: real time      0.4432
    SETDIJ:  cpu time      1.8167: real time      1.8215
    TRIAL :  cpu time      1.8018: real time      1.8069
    CORREC:  cpu time      3.1361: real time      3.1446
    CHARGE:  cpu time      0.1555: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.3534: real time      7.3735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4978238E-04  (-0.2675278E-04)
 number of electron     771.0000053 magnetization       2.9944457
 augmentation part      163.8061566 magnetization       0.8903584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25068829
  Ewald energy   TEWEN  =     -6796.11369635
  -Hartree energ DENC   =    -62900.77716055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.24308421
  PAW double counting   =     84299.22133392   -91734.67708098
  entropy T*S    EENTRO =        -0.00139462
  eigenvalues    EBANDS =    -21652.35653582
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93390579 eV

  energy without entropy =     -995.93251117  energy(sigma->0) =     -995.93320848


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4656: real time      0.4671
    SETDIJ:  cpu time      1.7974: real time      1.8020
    TRIAL :  cpu time      1.9249: real time      1.9303
    CORREC:  cpu time      3.0774: real time      3.0857
    CHARGE:  cpu time      0.1433: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      7.4097: real time      7.4300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2276961E-04  (-0.4850149E-04)
 number of electron     771.0000053 magnetization       2.9942513
 augmentation part      163.8067309 magnetization       0.8903434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25068829
  Ewald energy   TEWEN  =     -6796.11369635
  -Hartree energ DENC   =    -62900.72897822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.24018065
  PAW double counting   =     84299.23905437   -91734.66528859
  entropy T*S    EENTRO =        -0.00143746
  eigenvalues    EBANDS =    -21652.43133570
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93392856 eV

  energy without entropy =     -995.93249110  energy(sigma->0) =     -995.93320983


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4459: real time      0.4470
    SETDIJ:  cpu time      1.7907: real time      1.7954
    TRIAL :  cpu time      1.8658: real time      1.8710
    CORREC:  cpu time      3.1877: real time      3.1963
    CHARGE:  cpu time      0.1396: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.4307: real time      7.4509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4907025E-04  (-0.2317586E-04)
 number of electron     771.0000053 magnetization       2.9941925
 augmentation part      163.8063549 magnetization       0.8902728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25068829
  Ewald energy   TEWEN  =     -6796.11369635
  -Hartree energ DENC   =    -62900.83904236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.24255104
  PAW double counting   =     84299.48403611   -91734.97295069
  entropy T*S    EENTRO =        -0.00145064
  eigenvalues    EBANDS =    -21652.26096782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93397763 eV

  energy without entropy =     -995.93252699  energy(sigma->0) =     -995.93325231


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4432: real time      0.4445
    SETDIJ:  cpu time      1.7961: real time      1.8006
    TRIAL :  cpu time      1.8082: real time      1.8133
    CORREC:  cpu time      3.1169: real time      3.1253
    CHARGE:  cpu time      0.1457: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.3114: real time      7.3315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2211296E-04  (-0.1702274E-04)
 number of electron     771.0000053 magnetization       2.9941975
 augmentation part      163.8063881 magnetization       0.8902068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25068829
  Ewald energy   TEWEN  =     -6796.11369635
  -Hartree energ DENC   =    -62900.76301243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.23928834
  PAW double counting   =     84299.43928691   -91734.88845641
  entropy T*S    EENTRO =        -0.00145019
  eigenvalues    EBANDS =    -21652.37348906
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93399974 eV

  energy without entropy =     -995.93254956  energy(sigma->0) =     -995.93327465


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5049: real time      0.5062
    SETDIJ:  cpu time      1.7967: real time      1.8014
    TRIAL :  cpu time      1.8280: real time      1.8331
    CORREC:  cpu time      3.1091: real time      3.1175
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.3791: real time      7.3992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1712430E-04  (-0.2450247E-04)
 number of electron     771.0000053 magnetization       2.9942929
 augmentation part      163.8067775 magnetization       0.8902227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25068829
  Ewald energy   TEWEN  =     -6796.11369635
  -Hartree energ DENC   =    -62900.75156743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.23929507
  PAW double counting   =     84299.41054562   -91734.85816963
  entropy T*S    EENTRO =        -0.00143092
  eigenvalues    EBANDS =    -21652.38650386
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93401687 eV

  energy without entropy =     -995.93258595  energy(sigma->0) =     -995.93330141


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4428: real time      0.4439
    SETDIJ:  cpu time      1.7917: real time      1.7963
    TRIAL :  cpu time      1.8313: real time      1.8364
    CORREC:  cpu time      3.0852: real time      3.0937
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.2923: real time      7.3124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2018055E-04  (-0.7963354E-05)
 number of electron     771.0000053 magnetization       2.9943744
 augmentation part      163.8065811 magnetization       0.8902825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25068829
  Ewald energy   TEWEN  =     -6796.11369635
  -Hartree energ DENC   =    -62900.78612322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.24207298
  PAW double counting   =     84299.37066335   -91734.84810691
  entropy T*S    EENTRO =        -0.00141408
  eigenvalues    EBANDS =    -21652.32494587
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93403705 eV

  energy without entropy =     -995.93262297  energy(sigma->0) =     -995.93333001


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4442: real time      0.4455
    SETDIJ:  cpu time      1.7924: real time      1.7971
    TRIAL :  cpu time      1.8577: real time      1.8627
    CORREC:  cpu time      3.2336: real time      3.2427
    EDDIAG:  cpu time      0.5008: real time      0.5020
    CHARGE:  cpu time      0.1396: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.9695: real time      7.9912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6401198E-05  (-0.5521672E-05)
 number of electron     771.0000053 magnetization       2.9944204
 augmentation part      163.8063683 magnetization       0.8903502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.25068829
  Ewald energy   TEWEN  =     -6796.11369635
  -Hartree energ DENC   =    -62900.72662268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.24074309
  PAW double counting   =     84299.25982769   -91734.71187029
  entropy T*S    EENTRO =        -0.00140448
  eigenvalues    EBANDS =    -21652.40854073
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93404345 eV

  energy without entropy =     -995.93263897  energy(sigma->0) =     -995.93334121


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


  average scaling for gradient   0.4856


 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 -90.3348       2 -53.9971       3 -52.7452       4 -54.6221       5 -54.3998
       6 -50.7241       7 -51.9012       8 -52.7105       9 -50.1174      10-103.8166
      11-104.3461      12-103.9763      13-105.2875      14-105.8718      15-104.9153
      16-105.4073      17-105.7611      18-106.5542      19-105.3131      20-105.3352
      21-105.4487      22-104.0539      23-105.7058      24 -85.0641      25 -85.5167
      26 -84.8322      27 -84.5031      28 -85.3023      29 -84.3613      30 -84.9397
      31 -83.9956      32 -85.3275      33 -86.4418      34 -84.9841      35 -84.1916
      36 -85.9409      37 -86.3077      38-126.4440      39-122.8258      40-125.3184
      41-124.9269      42-125.1967      43-125.8567      44-125.4789      45-123.3090
      46-122.3635      47-124.1366      48-126.4990      49-125.3455      50-124.7972
      51-126.2004      52-125.1163      53-126.1531      54-124.4843      55-124.5979
      56-124.1216      57-122.6018      58-126.1322      59-125.1583      60-125.6793
      61-125.4690      62-124.4739      63-123.7602      64-124.4720      65-124.8567
      66-125.1660      67-125.2369      68-125.6506      69-124.1760      70-127.6211
      71-126.4180      72-122.4020      73-126.5332      74-124.1034      75-123.1391
      76-124.7996      77-125.5676      78-126.9468      79-126.4945      80-122.4173
      81-126.1711      82-124.6548      83-124.4666      84-125.4471      85-124.0790
      86-124.9065      87-124.9362      88-125.4090      89-126.7119      90-124.1828
      91-125.5893      92-125.5000      93-123.0387      94-125.3896      95-124.7445
      96-125.5693      97-123.4643      98-124.1294      99-124.9521     100-125.4126
     101-124.4323     102-125.6407     103-126.4399     104-127.3109     105-122.1838
     106-124.9282     107-126.4523     108-125.2149     109-124.7627
 
 
 
 E-fermi :  -0.8820     XC(G=0):  -6.7842     alpha+bet : -6.1943

 Fermi energy:        -0.8820294820

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5657      1.00000
      2    -140.3470      1.00000
      3    -139.9424      1.00000
      4    -138.6799      1.00000
      5    -138.6444      1.00000
      6    -137.8340      1.00000
      7    -136.6606      1.00000
      8    -136.0490      1.00000
      9    -118.2710      1.00000
     10    -107.3748      1.00000
     11    -106.6950      1.00000
     12    -106.5855      1.00000
     13    -106.5288      1.00000
     14    -106.2713      1.00000
     15    -106.2294      1.00000
     16    -106.1589      1.00000
     17    -106.1358      1.00000
     18    -106.1135      1.00000
     19    -105.7367      1.00000
     20    -105.1692      1.00000
     21    -104.8769      1.00000
     22    -104.7984      1.00000
     23    -104.6394      1.00000
     24     -94.8556      1.00000
     25     -94.7875      1.00000
     26     -94.6859      1.00000
     27     -94.5710      1.00000
     28     -94.5661      1.00000
     29     -94.5622      1.00000
     30     -94.1850      1.00000
     31     -94.1578      1.00000
     32     -94.1366      1.00000
     33     -92.9552      1.00000
     34     -92.9247      1.00000
     35     -92.8908      1.00000
     36     -92.8457      1.00000
     37     -92.8320      1.00000
     38     -92.8092      1.00000
     39     -92.1304      1.00000
     40     -92.0127      1.00000
     41     -92.0052      1.00000
     42     -90.8863      1.00000
     43     -90.8762      1.00000
     44     -90.8626      1.00000
     45     -90.2705      1.00000
     46     -90.2627      1.00000
     47     -90.2560      1.00000
     48     -74.5439      1.00000
     49     -74.3562      1.00000
     50     -73.4050      1.00000
     51     -67.1695      1.00000
     52     -67.0820      1.00000
     53     -67.0566      1.00000
     54     -66.4480      1.00000
     55     -66.4167      1.00000
     56     -66.4083      1.00000
     57     -66.3361      1.00000
     58     -66.3165      1.00000
     59     -66.2899      1.00000
     60     -66.2775      1.00000
     61     -66.2629      1.00000
     62     -66.2340      1.00000
     63     -66.0529      1.00000
     64     -66.0095      1.00000
     65     -66.0069      1.00000
     66     -65.9538      1.00000
     67     -65.9342      1.00000
     68     -65.9209      1.00000
     69     -65.9145      1.00000
     70     -65.9113      1.00000
     71     -65.8959      1.00000
     72     -65.8708      1.00000
     73     -65.8582      1.00000
     74     -65.8499      1.00000
     75     -65.8464      1.00000
     76     -65.8163      1.00000
     77     -65.8045      1.00000
     78     -65.4856      1.00000
     79     -65.4623      1.00000
     80     -65.4494      1.00000
     81     -64.9518      1.00000
     82     -64.8989      1.00000
     83     -64.8400      1.00000
     84     -64.6501      1.00000
     85     -64.6079      1.00000
     86     -64.5599      1.00000
     87     -64.5570      1.00000
     88     -64.5343      1.00000
     89     -64.4879      1.00000
     90     -64.4112      1.00000
     91     -64.3717      1.00000
     92     -64.3194      1.00000
     93     -26.1877      1.00000
     94     -25.9745      1.00000
     95     -25.1253      1.00000
     96     -24.9493      1.00000
     97     -24.8064      1.00000
     98     -24.6478      1.00000
     99     -24.6239      1.00000
    100     -24.3282      1.00000
    101     -24.1872      1.00000
    102     -24.1139      1.00000
    103     -23.8201      1.00000
    104     -23.7690      1.00000
    105     -23.7114      1.00000
    106     -23.6687      1.00000
    107     -23.5668      1.00000
    108     -23.3768      1.00000
    109     -23.3716      1.00000
    110     -23.3154      1.00000
    111     -23.2369      1.00000
    112     -23.1529      1.00000
    113     -23.0109      1.00000
    114     -22.9582      1.00000
    115     -22.7587      1.00000
    116     -22.6523      1.00000
    117     -22.6080      1.00000
    118     -22.4612      1.00000
    119     -22.3493      1.00000
    120     -22.3247      1.00000
    121     -22.3129      1.00000
    122     -22.2607      1.00000
    123     -22.2450      1.00000
    124     -22.1889      1.00000
    125     -22.0817      1.00000
    126     -21.9829      1.00000
    127     -21.9497      1.00000
    128     -21.9390      1.00000
    129     -21.9110      1.00000
    130     -21.8971      1.00000
    131     -21.7754      1.00000
    132     -21.7251      1.00000
    133     -21.6891      1.00000
    134     -21.6514      1.00000
    135     -21.5615      1.00000
    136     -21.5311      1.00000
    137     -21.4673      1.00000
    138     -21.4441      1.00000
    139     -21.3944      1.00000
    140     -21.3848      1.00000
    141     -21.2408      1.00000
    142     -21.2071      1.00000
    143     -21.1660      1.00000
    144     -21.1410      1.00000
    145     -21.1146      1.00000
    146     -21.0346      1.00000
    147     -21.0218      1.00000
    148     -20.8702      1.00000
    149     -20.8281      1.00000
    150     -20.7742      1.00000
    151     -20.6280      1.00000
    152     -20.6050      1.00000
    153     -20.4013      1.00000
    154     -20.2701      1.00000
    155     -20.2447      1.00000
    156     -19.8328      1.00000
    157     -19.6936      1.00000
    158     -19.4943      1.00000
    159     -19.2254      1.00000
    160     -18.9941      1.00000
    161     -18.8504      1.00000
    162     -18.5542      1.00000
    163     -18.4906      1.00000
    164     -18.3420      1.00000
    165     -14.4697      1.00000
    166     -13.5430      1.00000
    167     -13.2085      1.00000
    168     -12.8128      1.00000
    169     -12.3916      1.00000
    170     -12.2421      1.00000
    171     -12.1591      1.00000
    172     -11.9935      1.00000
    173     -11.8263      1.00000
    174     -11.6217      1.00000
    175     -11.4245      1.00000
    176     -11.3314      1.00000
    177     -11.1768      1.00000
    178     -11.0054      1.00000
    179     -10.9219      1.00000
    180     -10.8369      1.00000
    181     -10.6401      1.00000
    182     -10.6233      1.00000
    183     -10.4824      1.00000
    184     -10.3207      1.00000
    185     -10.1985      1.00000
    186     -10.0512      1.00000
    187      -9.9864      1.00000
    188      -9.9117      1.00000
    189      -9.8370      1.00000
    190      -9.7690      1.00000
    191      -9.6766      1.00000
    192      -9.6346      1.00000
    193      -9.5516      1.00000
    194      -9.4580      1.00000
    195      -9.3980      1.00000
    196      -9.2855      1.00000
    197      -9.1870      1.00000
    198      -9.1247      1.00000
    199      -9.0889      1.00000
    200      -9.0797      1.00000
    201      -9.0144      1.00000
    202      -8.9232      1.00000
    203      -8.7292      1.00000
    204      -8.6767      1.00000
    205      -8.6036      1.00000
    206      -8.5172      1.00000
    207      -8.4797      1.00000
    208      -8.4217      1.00000
    209      -8.4018      1.00000
    210      -8.3436      1.00000
    211      -8.3059      1.00000
    212      -8.2722      1.00000
    213      -8.2326      1.00000
    214      -8.2060      1.00000
    215      -8.1360      1.00000
    216      -8.0398      1.00000
    217      -8.0058      1.00000
    218      -7.9682      1.00000
    219      -7.9068      1.00000
    220      -7.8783      1.00000
    221      -7.8468      1.00000
    222      -7.8004      1.00000
    223      -7.6251      1.00000
    224      -7.6082      1.00000
    225      -7.5533      1.00000
    226      -7.5174      1.00000
    227      -7.3246      1.00000
    228      -7.2853      1.00000
    229      -7.2592      1.00000
    230      -7.1729      1.00000
    231      -7.1626      1.00000
    232      -7.1292      1.00000
    233      -7.0975      1.00000
    234      -7.0192      1.00000
    235      -6.9361      1.00000
    236      -6.9036      1.00000
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    239      -6.6688      1.00000
    240      -6.6065      1.00000
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    245      -6.4276      1.00000
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    247      -6.3725      1.00000
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    249      -6.2929      1.00000
    250      -6.2485      1.00000
    251      -6.1956      1.00000
    252      -6.1412      1.00000
    253      -6.1142      1.00000
    254      -6.1036      1.00000
    255      -6.0835      1.00000
    256      -6.0660      1.00000
    257      -6.0404      1.00000
    258      -6.0315      1.00000
    259      -5.9673      1.00000
    260      -5.9457      1.00000
    261      -5.8814      1.00000
    262      -5.8763      1.00000
    263      -5.8462      1.00000
    264      -5.8034      1.00000
    265      -5.7576      1.00000
    266      -5.7242      1.00000
    267      -5.7017      1.00000
    268      -5.6322      1.00000
    269      -5.5751      1.00000
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    271      -5.5190      1.00000
    272      -5.4664      1.00000
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    275      -5.3945      1.00000
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    279      -5.3015      1.00000
    280      -5.2994      1.00000
    281      -5.2852      1.00000
    282      -5.2262      1.00000
    283      -5.2011      1.00000
    284      -5.1797      1.00000
    285      -5.1513      1.00000
    286      -5.1470      1.00000
    287      -5.1128      1.00000
    288      -5.0928      1.00000
    289      -5.0903      1.00000
    290      -5.0680      1.00000
    291      -5.0190      1.00000
    292      -4.9897      1.00000
    293      -4.9869      1.00000
    294      -4.9253      1.00000
    295      -4.9045      1.00000
    296      -4.8643      1.00000
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    300      -4.8114      1.00000
    301      -4.7803      1.00000
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    303      -4.7596      1.00000
    304      -4.7335      1.00000
    305      -4.6932      1.00000
    306      -4.6689      1.00000
    307      -4.5981      1.00000
    308      -4.5919      1.00000
    309      -4.5822      1.00000
    310      -4.5307      1.00000
    311      -4.5151      1.00000
    312      -4.4564      1.00000
    313      -4.4338      1.00000
    314      -4.4043      1.00000
    315      -4.3886      1.00000
    316      -4.3647      1.00000
    317      -4.3258      1.00000
    318      -4.2991      1.00000
    319      -4.2793      1.00000
    320      -4.2420      1.00000
    321      -4.1944      1.00000
    322      -4.1891      1.00000
    323      -4.1753      1.00000
    324      -4.1565      1.00000
    325      -4.1518      1.00000
    326      -4.1282      1.00000
    327      -4.0830      1.00000
    328      -4.0371      1.00000
    329      -4.0154      1.00000
    330      -3.9986      1.00000
    331      -3.9679      1.00000
    332      -3.9397      1.00000
    333      -3.9135      1.00000
    334      -3.8596      1.00000
    335      -3.8481      1.00000
    336      -3.8386      1.00000
    337      -3.7932      1.00000
    338      -3.7911      1.00000
    339      -3.7671      1.00000
    340      -3.7521      1.00000
    341      -3.7053      1.00000
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    343      -3.6110      1.00000
    344      -3.5827      1.00000
    345      -3.5613      1.00000
    346      -3.5413      1.00000
    347      -3.5008      1.00000
    348      -3.4621      1.00000
    349      -3.4523      1.00000
    350      -3.3901      1.00000
    351      -3.3594      1.00000
    352      -3.3328      1.00000
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    358      -3.1162      1.00000
    359      -3.0909      1.00000
    360      -3.0725      1.00000
    361      -2.9980      1.00000
    362      -2.9759      1.00000
    363      -2.9448      1.00000
    364      -2.9114      1.00000
    365      -2.8834      1.00000
    366      -2.8471      1.00000
    367      -2.8270      1.00000
    368      -2.7637      1.00000
    369      -2.7527      1.00000
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    372      -2.6693      1.00000
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    374      -2.5444      1.00000
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    384      -1.6182      1.00000
    385      -1.2925      1.00000
    386      -1.1403      1.00000
    387      -0.9799      0.99721
    388       0.6216      0.00000
    389       2.8507      0.00000
    390       3.4735      0.00000
    391       3.5313      0.00000
    392       3.9664      0.00000
    393       4.2178      0.00000
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    414       6.1564      0.00000
    415       6.1907      0.00000
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    417       6.2695      0.00000
    418       6.3570      0.00000
    419       6.3998      0.00000
    420       6.4372      0.00000
    421       6.4799      0.00000
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    478       8.4065      0.00000
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    520       9.7792      0.00000
 Fermi energy:        -0.8820294820

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5658      1.00000
      2    -140.3468      1.00000
      3    -139.9424      1.00000
      4    -138.6800      1.00000
      5    -138.6443      1.00000
      6    -137.8340      1.00000
      7    -136.6607      1.00000
      8    -136.0490      1.00000
      9    -117.3238      1.00000
     10    -107.3748      1.00000
     11    -106.6950      1.00000
     12    -106.5855      1.00000
     13    -106.5281      1.00000
     14    -106.2713      1.00000
     15    -106.2294      1.00000
     16    -106.1585      1.00000
     17    -106.1357      1.00000
     18    -106.1135      1.00000
     19    -105.7367      1.00000
     20    -105.1692      1.00000
     21    -104.8769      1.00000
     22    -104.7984      1.00000
     23    -104.6394      1.00000
     24     -94.8556      1.00000
     25     -94.7875      1.00000
     26     -94.6859      1.00000
     27     -94.5709      1.00000
     28     -94.5659      1.00000
     29     -94.5622      1.00000
     30     -94.1850      1.00000
     31     -94.1577      1.00000
     32     -94.1366      1.00000
     33     -92.9552      1.00000
     34     -92.9248      1.00000
     35     -92.8907      1.00000
     36     -92.8457      1.00000
     37     -92.8320      1.00000
     38     -92.8092      1.00000
     39     -92.1304      1.00000
     40     -92.0127      1.00000
     41     -92.0052      1.00000
     42     -90.8863      1.00000
     43     -90.8763      1.00000
     44     -90.8626      1.00000
     45     -90.2706      1.00000
     46     -90.2628      1.00000
     47     -90.2561      1.00000
     48     -73.2470      1.00000
     49     -73.2204      1.00000
     50     -73.0977      1.00000
     51     -67.1695      1.00000
     52     -67.0820      1.00000
     53     -67.0566      1.00000
     54     -66.4479      1.00000
     55     -66.4166      1.00000
     56     -66.4081      1.00000
     57     -66.3361      1.00000
     58     -66.3165      1.00000
     59     -66.2899      1.00000
     60     -66.2760      1.00000
     61     -66.2619      1.00000
     62     -66.2327      1.00000
     63     -66.0529      1.00000
     64     -66.0095      1.00000
     65     -66.0069      1.00000
     66     -65.9538      1.00000
     67     -65.9342      1.00000
     68     -65.9200      1.00000
     69     -65.9145      1.00000
     70     -65.9113      1.00000
     71     -65.8954      1.00000
     72     -65.8708      1.00000
     73     -65.8582      1.00000
     74     -65.8499      1.00000
     75     -65.8458      1.00000
     76     -65.8163      1.00000
     77     -65.8045      1.00000
     78     -65.4856      1.00000
     79     -65.4623      1.00000
     80     -65.4494      1.00000
     81     -64.9519      1.00000
     82     -64.8989      1.00000
     83     -64.8401      1.00000
     84     -64.6501      1.00000
     85     -64.6079      1.00000
     86     -64.5599      1.00000
     87     -64.5570      1.00000
     88     -64.5343      1.00000
     89     -64.4879      1.00000
     90     -64.4112      1.00000
     91     -64.3717      1.00000
     92     -64.3194      1.00000
     93     -26.1876      1.00000
     94     -25.9745      1.00000
     95     -25.1200      1.00000
     96     -24.9492      1.00000
     97     -24.7855      1.00000
     98     -24.6457      1.00000
     99     -24.6180      1.00000
    100     -24.3281      1.00000
    101     -24.1864      1.00000
    102     -24.0808      1.00000
    103     -23.8121      1.00000
    104     -23.7660      1.00000
    105     -23.7033      1.00000
    106     -23.6683      1.00000
    107     -23.5652      1.00000
    108     -23.3763      1.00000
    109     -23.3715      1.00000
    110     -23.3149      1.00000
    111     -23.2249      1.00000
    112     -23.1529      1.00000
    113     -23.0105      1.00000
    114     -22.9576      1.00000
    115     -22.7542      1.00000
    116     -22.6496      1.00000
    117     -22.6034      1.00000
    118     -22.4250      1.00000
    119     -22.3489      1.00000
    120     -22.3227      1.00000
    121     -22.3129      1.00000
    122     -22.2601      1.00000
    123     -22.2355      1.00000
    124     -22.1884      1.00000
    125     -22.0712      1.00000
    126     -21.9749      1.00000
    127     -21.9457      1.00000
    128     -21.9280      1.00000
    129     -21.8666      1.00000
    130     -21.8145      1.00000
    131     -21.7275      1.00000
    132     -21.6993      1.00000
    133     -21.6780      1.00000
    134     -21.6500      1.00000
    135     -21.5609      1.00000
    136     -21.5298      1.00000
    137     -21.4616      1.00000
    138     -21.4437      1.00000
    139     -21.3936      1.00000
    140     -21.2270      1.00000
    141     -21.2042      1.00000
    142     -21.1400      1.00000
    143     -21.1141      1.00000
    144     -21.1046      1.00000
    145     -21.0346      1.00000
    146     -21.0215      1.00000
    147     -20.8700      1.00000
    148     -20.8280      1.00000
    149     -20.7741      1.00000
    150     -20.6278      1.00000
    151     -20.6047      1.00000
    152     -20.4013      1.00000
    153     -20.2691      1.00000
    154     -20.2447      1.00000
    155     -19.8323      1.00000
    156     -19.6924      1.00000
    157     -19.4942      1.00000
    158     -19.2241      1.00000
    159     -18.9927      1.00000
    160     -18.8501      1.00000
    161     -18.5525      1.00000
    162     -18.4893      1.00000
    163     -18.3396      1.00000
    164     -16.3283      1.00000
    165     -14.4696      1.00000
    166     -13.5298      1.00000
    167     -13.2083      1.00000
    168     -12.8120      1.00000
    169     -12.3446      1.00000
    170     -12.2393      1.00000
    171     -12.1535      1.00000
    172     -11.9815      1.00000
    173     -11.8242      1.00000
    174     -11.6201      1.00000
    175     -11.4238      1.00000
    176     -11.3312      1.00000
    177     -11.1749      1.00000
    178     -10.9963      1.00000
    179     -10.9200      1.00000
    180     -10.8255      1.00000
    181     -10.6332      1.00000
    182     -10.6217      1.00000
    183     -10.4726      1.00000
    184     -10.3192      1.00000
    185     -10.1914      1.00000
    186     -10.0469      1.00000
    187      -9.9829      1.00000
    188      -9.8924      1.00000
    189      -9.8338      1.00000
    190      -9.7503      1.00000
    191      -9.6566      1.00000
    192      -9.6304      1.00000
    193      -9.5421      1.00000
    194      -9.4551      1.00000
    195      -9.3801      1.00000
    196      -9.2780      1.00000
    197      -9.1838      1.00000
    198      -9.1177      1.00000
    199      -9.0792      1.00000
    200      -9.0622      1.00000
    201      -9.0092      1.00000
    202      -8.9139      1.00000
    203      -8.6907      1.00000
    204      -8.6718      1.00000
    205      -8.5840      1.00000
    206      -8.4570      1.00000
    207      -8.4447      1.00000
    208      -8.4068      1.00000
    209      -8.3727      1.00000
    210      -8.3232      1.00000
    211      -8.2951      1.00000
    212      -8.2568      1.00000
    213      -8.2148      1.00000
    214      -8.1892      1.00000
    215      -8.1294      1.00000
    216      -8.0329      1.00000
    217      -7.9913      1.00000
    218      -7.9532      1.00000
    219      -7.8996      1.00000
    220      -7.8772      1.00000
    221      -7.8246      1.00000
    222      -7.7864      1.00000
    223      -7.6213      1.00000
    224      -7.6074      1.00000
    225      -7.5529      1.00000
    226      -7.5151      1.00000
    227      -7.3198      1.00000
    228      -7.2832      1.00000
    229      -7.2520      1.00000
    230      -7.1714      1.00000
    231      -7.1527      1.00000
    232      -7.1280      1.00000
    233      -7.0904      1.00000
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    235      -6.9284      1.00000
    236      -6.9029      1.00000
    237      -6.6917      1.00000
    238      -6.6656      1.00000
    239      -6.6257      1.00000
    240      -6.5960      1.00000
    241      -6.5768      1.00000
    242      -6.5552      1.00000
    243      -6.5338      1.00000
    244      -6.4766      1.00000
    245      -6.4187      1.00000
    246      -6.3991      1.00000
    247      -6.3505      1.00000
    248      -6.2946      1.00000
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    250      -6.2202      1.00000
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    252      -6.1195      1.00000
    253      -6.1023      1.00000
    254      -6.0502      1.00000
    255      -6.0300      1.00000
    256      -6.0278      1.00000
    257      -5.9664      1.00000
    258      -5.9424      1.00000
    259      -5.8758      1.00000
    260      -5.8691      1.00000
    261      -5.8390      1.00000
    262      -5.7961      1.00000
    263      -5.7429      1.00000
    264      -5.7098      1.00000
    265      -5.6593      1.00000
    266      -5.5715      1.00000
    267      -5.5649      1.00000
    268      -5.5535      1.00000
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    270      -5.4451      1.00000
    271      -5.4259      1.00000
    272      -5.4089      1.00000
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    276      -5.2997      1.00000
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    289      -5.0101      1.00000
    290      -4.9702      1.00000
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    294      -4.8549      1.00000
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    300      -4.7615      1.00000
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    327      -3.9783      1.00000
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    423       6.6002      0.00000
    424       6.6591      0.00000
    425       6.6828      0.00000
    426       6.6980      0.00000
    427       6.8147      0.00000
    428       6.8655      0.00000
    429       6.9048      0.00000
    430       6.9395      0.00000
    431       6.9603      0.00000
    432       7.0285      0.00000
    433       7.0773      0.00000
    434       7.1030      0.00000
    435       7.1294      0.00000
    436       7.1471      0.00000
    437       7.1814      0.00000
    438       7.2140      0.00000
    439       7.2232      0.00000
    440       7.2958      0.00000
    441       7.3614      0.00000
    442       7.3676      0.00000
    443       7.4391      0.00000
    444       7.4662      0.00000
    445       7.4914      0.00000
    446       7.5363      0.00000
    447       7.5685      0.00000
    448       7.6081      0.00000
    449       7.6300      0.00000
    450       7.6595      0.00000
    451       7.6812      0.00000
    452       7.7239      0.00000
    453       7.7344      0.00000
    454       7.7502      0.00000
    455       7.7906      0.00000
    456       7.8129      0.00000
    457       7.8158      0.00000
    458       7.8308      0.00000
    459       7.8487      0.00000
    460       7.8985      0.00000
    461       7.9447      0.00000
    462       7.9744      0.00000
    463       7.9995      0.00000
    464       8.0336      0.00000
    465       8.0538      0.00000
    466       8.0735      0.00000
    467       8.1072      0.00000
    468       8.1389      0.00000
    469       8.1522      0.00000
    470       8.2040      0.00000
    471       8.2333      0.00000
    472       8.2469      0.00000
    473       8.2646      0.00000
    474       8.3038      0.00000
    475       8.3354      0.00000
    476       8.3902      0.00000
    477       8.4025      0.00000
    478       8.4171      0.00000
    479       8.4685      0.00000
    480       8.5157      0.00000
    481       8.5318      0.00000
    482       8.5732      0.00000
    483       8.5870      0.00000
    484       8.6077      0.00000
    485       8.6478      0.00000
    486       8.6615      0.00000
    487       8.6839      0.00000
    488       8.7262      0.00000
    489       8.7572      0.00000
    490       8.7785      0.00000
    491       8.8058      0.00000
    492       8.8336      0.00000
    493       8.8720      0.00000
    494       8.9161      0.00000
    495       8.9352      0.00000
    496       8.9481      0.00000
    497       8.9919      0.00000
    498       9.0355      0.00000
    499       9.0717      0.00000
    500       9.0860      0.00000
    501       9.1276      0.00000
    502       9.1392      0.00000
    503       9.1903      0.00000
    504       9.2070      0.00000
    505       9.2156      0.00000
    506       9.2461      0.00000
    507       9.2610      0.00000
    508       9.3268      0.00000
    509       9.3820      0.00000
    510       9.3889      0.00000
    511       9.4654      0.00000
    512       9.4753      0.00000
    513       9.5181      0.00000
    514       9.5452      0.00000
    515       9.5753      0.00000
    516       9.5991      0.00000
    517       9.6858      0.00000
    518       9.7005      0.00000
    519       9.7437      0.00000
    520       9.7914      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
-79.608  16.938 -16.820   0.048   0.124  -0.134   0.039   0.105
 16.938   3.716  -6.531  -0.010  -0.022   0.010  -0.008  -0.018
-16.820  -6.531  15.576   0.024   0.049  -0.036   0.025   0.042
  0.048  -0.010   0.024 -75.910  -0.338  -0.087 -66.143  -0.282
  0.124  -0.022   0.049  -0.338 -76.164   0.175  -0.282 -66.351
 -0.134   0.010  -0.036  -0.087   0.175 -76.407  -0.076   0.143
  0.039  -0.008   0.025 -66.143  -0.282  -0.076 -57.685  -0.236
  0.105  -0.018   0.042  -0.282 -66.351   0.143  -0.236 -57.856
 -0.117   0.006  -0.026  -0.076   0.143 -66.559  -0.067   0.117
  0.019  -0.010   0.042   6.843  -0.200  -0.023   3.548  -0.185
  0.059  -0.020   0.048  -0.200   6.668   0.123  -0.185   3.383
 -0.037   0.038  -0.036  -0.023   0.123   6.565  -0.019   0.112
 -0.095   0.009   0.018  -0.084   0.001   0.037  -0.077  -0.001
 -0.357   0.086  -0.075   0.066   0.022   0.001   0.056   0.019
 -0.001   0.010  -0.017  -0.014   0.079   0.043  -0.010   0.070
  0.183  -0.053   0.086   0.001  -0.100   0.097  -0.001  -0.090
 -0.264   0.060  -0.062  -0.010   0.016  -0.091  -0.010   0.011
  0.080   0.000   0.000   0.043  -0.010  -0.049   0.038  -0.007
  0.375  -0.050  -0.073  -0.052  -0.011  -0.010  -0.044  -0.009
  0.018  -0.007  -0.026   0.021  -0.043  -0.031   0.015  -0.038
 -0.196   0.041   0.021  -0.010   0.056  -0.103  -0.007   0.049
  0.264  -0.038  -0.024  -0.001  -0.025   0.067  -0.002  -0.019
 -0.059  -0.006  -0.025  -0.002   0.014   0.056   0.008   0.014
 -0.359  -0.030  -0.051   0.039   0.002   0.014   0.031  -0.001
 -0.033  -0.008   0.007  -0.027   0.013   0.017  -0.024   0.004
  0.192  -0.000   0.023   0.014  -0.013   0.103   0.014  -0.002
 -0.242  -0.009  -0.053   0.007   0.032  -0.040   0.010   0.030
 -0.008  -0.001   0.028  -0.015  -0.016  -0.004  -0.015  -0.013
 -0.008   0.001   0.028  -0.013  -0.014  -0.030  -0.008  -0.012
  0.006  -0.001  -0.021   0.009   0.003   0.000   0.006  -0.002
  0.012   0.001  -0.037   0.015   0.023   0.004   0.015   0.018
 -0.006   0.000   0.015   0.000   0.001  -0.016   0.000   0.004
 -0.009  -0.001   0.030  -0.009  -0.026   0.007  -0.003  -0.023
  0.006   0.001  -0.017   0.019   0.008   0.005   0.016   0.006
  0.000   0.012  -0.005   0.139   0.087   0.012   0.114   0.074
  0.004   0.008   0.004   0.007   0.058   0.237   0.010   0.049
 -0.007  -0.008   0.007  -0.006   0.079   0.002  -0.008   0.059
 -0.008  -0.016   0.009  -0.137  -0.093   0.016  -0.111  -0.082
  0.011   0.005  -0.001   0.002  -0.089   0.096   0.001  -0.070
 -0.000   0.014  -0.013  -0.025   0.182  -0.089  -0.014   0.152
 -0.007  -0.010   0.007  -0.078  -0.039   0.027  -0.068  -0.034
 pseudopotential strength for first ion, spin component:           2
-79.561  16.752 -16.685   0.001   0.054  -0.127   0.001   0.047
 16.752   3.719  -6.573   0.011   0.008   0.008   0.012   0.011
-16.685  -6.573  15.556  -0.017  -0.010  -0.031  -0.007  -0.007
  0.001   0.011  -0.017 -75.499  -0.006  -0.014 -65.792   0.005
  0.054   0.008  -0.010  -0.006 -75.462   0.013   0.005 -65.753
 -0.127   0.008  -0.031  -0.014   0.013 -75.503  -0.008   0.011
  0.001   0.012  -0.007 -65.792   0.005  -0.008 -57.385   0.011
  0.047   0.011  -0.007   0.005 -65.753   0.011   0.011 -57.348
 -0.112   0.006  -0.014  -0.008   0.011 -65.788  -0.004   0.011
 -0.044  -0.019   0.054   7.139  -0.086  -0.050   3.800  -0.094
 -0.031  -0.032   0.063  -0.086   7.108  -0.019  -0.094   3.758
 -0.032   0.033  -0.022  -0.050  -0.019   7.072  -0.050  -0.016
 -0.011   0.023  -0.029  -0.100  -0.012  -0.037  -0.087  -0.010
  0.015   0.037  -0.037   0.042   0.007  -0.012   0.039   0.009
  0.028   0.000  -0.002   0.013   0.076   0.047   0.009   0.070
  0.005   0.014  -0.023  -0.012  -0.086  -0.018  -0.010  -0.077
  0.011   0.012  -0.009  -0.022  -0.030  -0.068  -0.020  -0.025
  0.039  -0.011  -0.026   0.064   0.008   0.046   0.057   0.007
  0.078  -0.033  -0.194  -0.018   0.012   0.008  -0.013   0.012
 -0.008  -0.004  -0.044  -0.014  -0.036  -0.036  -0.014  -0.029
 -0.008   0.006   0.067   0.008   0.045   0.040   0.007   0.042
  0.028  -0.015  -0.091   0.009   0.029   0.043   0.004   0.024
 -0.071  -0.022   0.034  -0.034  -0.002  -0.065  -0.024  -0.002
 -0.142  -0.048   0.080  -0.010  -0.029  -0.002  -0.015  -0.032
 -0.001  -0.006   0.007   0.023  -0.006   0.028   0.022  -0.015
 -0.013  -0.011   0.000  -0.002  -0.005  -0.076  -0.002   0.002
 -0.056  -0.019   0.044   0.005  -0.033  -0.019   0.009  -0.029
 -0.001   0.003   0.000   0.028   0.047  -0.003   0.017   0.037
 -0.003   0.004   0.014   0.037   0.013   0.089   0.034   0.011
  0.005  -0.002  -0.017  -0.004   0.001  -0.001  -0.005  -0.006
  0.005  -0.003  -0.011  -0.040  -0.039  -0.021  -0.027  -0.033
 -0.006   0.001   0.020  -0.001  -0.008   0.070  -0.001   0.000
 -0.001   0.004  -0.001   0.027   0.057  -0.010   0.027   0.041
  0.003  -0.001  -0.006  -0.027  -0.019  -0.030  -0.022  -0.015
  0.010  -0.010   0.020  -0.066  -0.163   0.033  -0.063  -0.147
  0.012  -0.002  -0.013  -0.133  -0.026  -0.247  -0.122  -0.028
 -0.006  -0.001  -0.011   0.025   0.071  -0.003   0.023   0.056
 -0.018   0.005  -0.018   0.089   0.150   0.072   0.087   0.133
  0.011   0.007  -0.016  -0.003   0.022  -0.238  -0.002   0.016
  0.010  -0.013   0.033  -0.154  -0.171   0.036  -0.130  -0.157
 -0.011   0.000  -0.005   0.069   0.069   0.127   0.067   0.061
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.010   0.005  -0.000   0.000  -0.004   0.000   0.000   0.004  -0.000  -0.001   0.001  -0.000  -0.002  -0.000   0.001
 -0.010   1.166   0.002   0.211   0.167  -0.183  -0.228  -0.180   0.202   0.006   0.005  -0.008  -0.076  -0.209  -0.042  -0.035
  0.005   0.002   0.000  -0.000  -0.001   0.004  -0.000   0.000  -0.003  -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
 -0.000   0.211  -0.000   2.975   0.957  -0.161  -1.037  -1.027   0.177   0.031   0.027  -0.005  -0.172   0.064   0.010  -0.009
  0.000   0.167  -0.001   0.957   4.089  -0.795  -1.027  -2.236   0.861   0.027   0.063  -0.024  -0.030   0.088   0.178  -0.180
 -0.004  -0.183   0.004  -0.161  -0.795   4.062   0.177   0.861  -2.205  -0.005  -0.024   0.064   0.113   0.005   0.001   0.172
  0.000  -0.228  -0.000  -1.037  -1.027   0.177   1.105   1.101  -0.195  -0.029  -0.029   0.005   0.188  -0.070  -0.012   0.011
  0.000  -0.180   0.000  -1.027  -2.236   0.861   1.101   2.394  -0.932  -0.029  -0.063   0.025   0.033  -0.097  -0.195   0.198
  0.004   0.202  -0.003   0.177   0.861  -2.205  -0.195  -0.932   2.359   0.005   0.025  -0.064  -0.122  -0.005  -0.001  -0.186
 -0.000   0.006  -0.000   0.031   0.027  -0.005  -0.029  -0.029   0.005   0.001   0.001  -0.000  -0.005   0.001   0.001  -0.001
 -0.001   0.005  -0.000   0.027   0.063  -0.024  -0.029  -0.063   0.025   0.001   0.002  -0.001  -0.002   0.003   0.006  -0.006
  0.001  -0.008   0.000  -0.005  -0.024   0.064   0.005   0.025  -0.064  -0.000  -0.001   0.002   0.002  -0.000  -0.001   0.003
 -0.000  -0.076  -0.001  -0.172  -0.030   0.113   0.188   0.033  -0.122  -0.005  -0.002   0.002   1.856  -0.015   0.029  -0.224
 -0.002  -0.209   0.001   0.064   0.088   0.005  -0.070  -0.097  -0.005   0.001   0.003  -0.000  -0.015   1.987  -0.007  -0.027
 -0.000  -0.042   0.001   0.010   0.178   0.001  -0.012  -0.195  -0.001   0.001   0.006  -0.001   0.029  -0.007   1.998   0.067
  0.001  -0.035  -0.001  -0.009  -0.180   0.172   0.011   0.198  -0.186  -0.001  -0.006   0.003  -0.224  -0.027   0.067   1.675
 -0.001  -0.071   0.001  -0.082  -0.040  -0.111   0.089   0.044   0.121  -0.002  -0.002  -0.003   0.031  -0.001  -0.007   0.061
 -0.001  -0.016   0.000   0.061   0.036   0.074  -0.067  -0.039  -0.081   0.002   0.001   0.002  -0.023  -0.007  -0.001   0.026
 -0.002   0.084   0.000  -0.013  -0.034   0.030   0.014   0.037  -0.033  -0.000  -0.001   0.001  -0.007  -0.036   0.002  -0.007
 -0.000   0.028   0.000  -0.039  -0.089   0.005   0.043   0.097  -0.005  -0.001  -0.003   0.000  -0.001   0.003  -0.042  -0.015
  0.000  -0.068  -0.000   0.038   0.065   0.093  -0.041  -0.070  -0.102   0.001   0.002   0.003   0.025  -0.008  -0.015  -0.002
 -0.001   0.041   0.000   0.034   0.047   0.002  -0.038  -0.051  -0.002   0.001   0.001  -0.000  -0.004   0.007   0.004  -0.012
 -0.000  -0.002   0.000   0.008   0.005   0.008  -0.008  -0.006  -0.010   0.000   0.000   0.000   0.005  -0.001  -0.000   0.003
  0.000   0.010   0.000  -0.002  -0.005   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.004   0.001  -0.001
  0.000   0.003   0.000  -0.005  -0.011   0.000   0.005   0.011  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.004  -0.002
 -0.000  -0.007  -0.000   0.005   0.009   0.010  -0.006  -0.010  -0.011   0.000   0.000   0.000   0.003  -0.001  -0.002   0.009
  0.000   0.005   0.000   0.004   0.005   0.001  -0.004  -0.006  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.002
  0.001  -0.021  -0.000  -0.039  -0.040  -0.001   0.032   0.041  -0.001  -0.001  -0.001   0.000   0.005  -0.004   0.002  -0.000
  0.001  -0.014  -0.000   0.020   0.044  -0.099  -0.018  -0.051   0.091   0.000   0.001  -0.002  -0.010   0.006   0.001  -0.010
 -0.001   0.015   0.000  -0.034  -0.075   0.024   0.034   0.068  -0.026  -0.001  -0.002   0.001  -0.000  -0.002  -0.004   0.001
 -0.002   0.027   0.000   0.034   0.011  -0.001  -0.025  -0.011  -0.001   0.001   0.000  -0.000  -0.003   0.006  -0.006  -0.004
  0.001  -0.007  -0.000   0.027   0.075  -0.052  -0.029  -0.074   0.053   0.001   0.002  -0.001   0.001   0.000   0.010  -0.005
  0.001  -0.025  -0.000   0.004  -0.044   0.028   0.005   0.038  -0.025  -0.000  -0.001   0.001  -0.001   0.002  -0.001   0.008
 -0.001   0.009   0.000   0.001  -0.001  -0.011   0.002   0.002   0.006  -0.000  -0.000  -0.000   0.005  -0.002   0.000  -0.001
  0.000  -0.001  -0.000  -0.006  -0.003  -0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.011  -0.001  -0.003   0.006   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 -0.000   0.001   0.000  -0.003  -0.010   0.002   0.002   0.004  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.001   0.000   0.006   0.001  -0.001  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
  0.000  -0.000  -0.000   0.002   0.007  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.001   0.000   0.004  -0.006   0.004   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000
 -0.000   0.001  -0.000   0.002   0.000  -0.003  -0.000  -0.000   0.001   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   0.001  -0.001  -0.002  -0.001   0.002   0.002   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001   0.091  -0.001  -0.058  -0.040  -0.203   0.065   0.045   0.222  -0.002  -0.001  -0.007   0.125   0.033  -0.026   0.182
  0.001  -0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.001  -0.058  -0.000   0.009  -0.003   0.061  -0.005   0.005  -0.069   0.001   0.000   0.002  -0.049  -0.016   0.026  -0.053
 -0.002  -0.040  -0.000  -0.003  -0.001   0.029   0.005   0.009  -0.038   0.000   0.001   0.000  -0.014  -0.009  -0.001  -0.016
 -0.001  -0.203   0.001   0.061   0.029   0.373  -0.068  -0.037  -0.396   0.002   0.000   0.013  -0.244  -0.052   0.052  -0.358
  0.002   0.065  -0.000  -0.005   0.005  -0.068   0.001  -0.006   0.077  -0.000  -0.000  -0.002   0.054   0.017  -0.028   0.057
  0.002   0.045  -0.000   0.005   0.009  -0.037  -0.006  -0.018   0.047  -0.000  -0.000  -0.001   0.015   0.009   0.002   0.017
  0.001   0.222  -0.001  -0.069  -0.038  -0.396   0.077   0.047   0.421  -0.002  -0.001  -0.013   0.266   0.056  -0.057   0.390
 -0.000  -0.002   0.000   0.001   0.000   0.002  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.007   0.000   0.002   0.000   0.013  -0.002  -0.001  -0.013   0.000   0.000   0.000  -0.009  -0.002   0.002  -0.013
  0.001   0.125  -0.001  -0.049  -0.014  -0.244   0.054   0.015   0.266  -0.002  -0.000  -0.009   0.148   0.034  -0.029   0.220
  0.000   0.033  -0.000  -0.016  -0.009  -0.052   0.017   0.009   0.056  -0.001  -0.000  -0.002   0.034   0.010  -0.007   0.049
 -0.000  -0.026   0.000   0.026  -0.001   0.052  -0.028   0.002  -0.057   0.001  -0.000   0.002  -0.029  -0.007   0.007  -0.046
  0.001   0.182  -0.001  -0.053  -0.016  -0.358   0.057   0.017   0.390  -0.002  -0.000  -0.013   0.220   0.049  -0.046   0.328
 -0.000  -0.027   0.000   0.007  -0.020   0.049  -0.007   0.022  -0.053   0.000  -0.001   0.002  -0.038  -0.006   0.010  -0.057
  0.000  -0.016   0.000   0.006   0.004   0.030  -0.007  -0.004  -0.032   0.000   0.000   0.001  -0.027  -0.005   0.002  -0.036
 -0.001  -0.002  -0.000   0.000  -0.001   0.005   0.000   0.001  -0.006  -0.000  -0.000   0.000  -0.004  -0.006   0.002  -0.005
 -0.000   0.003  -0.000  -0.002  -0.002  -0.005   0.002   0.002   0.005  -0.000  -0.000  -0.000   0.003   0.002  -0.004   0.009
  0.001  -0.025   0.000   0.010   0.006   0.048  -0.010  -0.006  -0.050   0.000   0.000   0.002  -0.036  -0.007   0.008  -0.058
 -0.001   0.007  -0.000  -0.002  -0.000  -0.012   0.002   0.001   0.013  -0.000   0.000  -0.000   0.007  -0.001  -0.003   0.013
 -0.000  -0.002   0.000   0.000  -0.000   0.002  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.001  -0.001   0.001  -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  -0.001   0.001  -0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.001   0.000
 -0.001  -0.002   0.000   0.000  -0.000   0.003  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.002  -0.001   0.000  -0.002
  0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.002   0.004   0.000  -0.003   0.000  -0.004  -0.000  -0.002   0.006  -0.000   0.000  -0.000   0.005   0.004  -0.004   0.005
  0.001   0.005  -0.000   0.001  -0.002  -0.010   0.003   0.003   0.007  -0.000  -0.000  -0.000   0.013   0.004  -0.002   0.014
 -0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.002   0.002   0.003  -0.000
 -0.002  -0.002  -0.000   0.001  -0.000  -0.001   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.003  -0.003   0.003  -0.004
 -0.000  -0.001   0.000  -0.001   0.002   0.002   0.001   0.003  -0.004  -0.000  -0.000   0.000  -0.003   0.001   0.001   0.006
  0.002   0.002   0.000   0.002  -0.001   0.002  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.000  -0.000  -0.002   0.000  -0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.005  -0.001   0.002   0.001
  0.001  -0.000   0.000  -0.003  -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  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001   0.000
 -0.001   0.000  -0.000   0.002   0.002  -0.001   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   0.002  -0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.001  -0.000   0.000  -0.000  -0.003   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   0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.001


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


    FORLOC:  cpu time      0.0043: real time      0.0043
    FORNL :  cpu time      0.2611: real time      0.2620
    STRESS:  cpu time      2.7376: real time      2.7451
    FORCOR:  cpu time      0.4453: real time      0.4466
    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  1008.25069  1008.25069  1008.25069
  Ewald    -769.44163 -1976.58503 -4050.43230 -1963.87346    -7.65152 -3438.45184
  Hartree 22255.91943 21353.02540 19291.72968 -1842.37362  -135.31237 -3175.70996
  E(xc)   -4573.78227 -4573.46490 -4573.20311    -0.48631    -0.16921    -0.26161
  Local  -36896.38931-34791.29134-30627.86177  3829.62586   157.80425  6609.19932
  n-local   474.93906   454.80342   452.87184     0.14027     5.52590    -1.18945
  augment  3751.53404  3755.80813  3750.61005    -4.04010    -6.23905     2.96024
  Kinetic 14748.94485 14770.01045 14747.79295   -18.94723   -14.14365     3.34964
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02513     0.55681    -0.24197     0.04542    -0.18566    -0.10367
  in kB      -0.01774     0.39295    -0.17076     0.03205    -0.13102    -0.07316
  external pressure =        0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2270.31
      direct lattice vectors                 reciprocal lattice vectors
    13.812271853  0.074163110  0.132903446     0.072180344  0.041960436 -0.000650510
    -6.839408135 11.764076752 -0.069240002    -0.000456178  0.084740053  0.000122425
     0.136811516 -0.019388227 13.929936796    -0.000690929  0.000020870  0.071794650

  length of vectors
    13.813110338 13.607931497 13.930622112     0.083493134  0.084741369  0.071797977


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.761E+03 -.302E+03 -.138E+03   0.762E+03 0.297E+03 0.134E+03   -.128E+01 0.527E+01 0.405E+01
   0.200E+03 -.573E+02 0.287E+03   -.199E+03 0.615E+02 -.281E+03   -.105E+01 -.424E+01 -.613E+01
   -.324E+02 -.314E+03 -.223E+03   0.345E+02 0.323E+03 0.230E+03   -.217E+01 -.881E+01 -.654E+01
   -.241E+03 0.249E+03 0.629E+03   0.249E+03 -.256E+03 -.651E+03   -.748E+01 0.694E+01 0.225E+02
   0.220E+03 0.219E+03 -.173E+03   -.220E+03 -.219E+03 0.172E+03   0.311E+00 -.331E+00 0.280E+00
   -.202E+02 -.254E+03 -.272E+03   0.176E+02 0.254E+03 0.273E+03   0.248E+01 -.274E-01 -.610E+00
   0.272E+03 0.887E+02 -.152E+03   -.264E+03 -.981E+02 0.149E+03   -.868E+01 0.940E+01 0.369E+01
   0.365E+02 0.227E+03 0.398E+03   -.462E+02 -.221E+03 -.392E+03   0.972E+01 -.653E+01 -.570E+01
   -.425E+02 0.340E+03 0.237E+03   0.421E+02 -.340E+03 -.236E+03   0.386E+00 -.385E+00 -.170E+01
   -.194E+03 -.174E+03 0.138E+03   0.194E+03 0.166E+03 -.140E+03   0.397E+00 0.852E+01 0.174E+01
   -.570E+01 0.270E+03 0.238E+03   0.140E+02 -.275E+03 -.235E+03   -.833E+01 0.542E+01 -.290E+01
   -.281E+03 0.473E+02 -.287E+03   0.281E+03 -.512E+02 0.279E+03   0.675E+00 0.389E+01 0.769E+01
   -.239E+02 -.260E+03 -.168E+03   0.196E+02 0.257E+03 0.171E+03   0.434E+01 0.319E+01 -.274E+01
   -.404E+02 0.225E+03 0.232E+03   0.374E+02 -.224E+03 -.231E+03   0.301E+01 -.138E+01 -.946E+00
   -.199E+03 -.287E+03 0.210E+03   0.198E+03 0.283E+03 -.213E+03   0.330E+00 0.398E+01 0.244E+01
   0.747E+02 0.220E+03 0.315E+03   -.727E+02 -.224E+03 -.315E+03   -.197E+01 0.437E+01 0.210E+00
   -.198E+03 0.840E+02 -.214E+03   0.197E+03 -.829E+02 0.217E+03   0.242E+00 -.112E+01 -.251E+01
   -.247E+03 -.725E+02 -.306E+03   0.246E+03 0.730E+02 0.301E+03   0.148E+01 -.537E+00 0.507E+01
   0.359E+03 -.598E+02 0.216E+03   -.360E+03 0.633E+02 -.205E+03   0.142E+01 -.345E+01 -.108E+02
   0.207E+03 -.341E+02 0.139E+03   -.206E+03 0.391E+02 -.143E+03   -.133E+01 -.491E+01 0.432E+01
   -.917E+01 -.260E+03 -.173E+03   -.105E+01 0.258E+03 0.180E+03   0.103E+02 0.151E+01 -.695E+01
   0.169E+03 0.198E+03 -.167E+03   -.172E+03 -.189E+03 0.170E+03   0.290E+01 -.841E+01 -.341E+01
   0.250E+01 -.272E+03 -.281E+03   0.341E+00 0.271E+03 0.276E+03   -.286E+01 0.467E+00 0.485E+01
   0.116E+03 0.246E+02 -.634E+02   -.116E+03 -.195E+02 0.631E+02   -.978E-01 -.528E+01 0.329E+00
   0.118E+03 0.673E+02 -.929E+02   -.117E+03 -.705E+02 0.905E+02   -.118E+01 0.333E+01 0.258E+01
   -.108E+03 -.115E+03 -.927E+02   0.104E+03 0.122E+03 0.974E+02   0.456E+01 -.722E+01 -.474E+01
   0.886E+02 -.801E+02 0.110E+03   -.890E+02 0.799E+02 -.107E+03   0.437E+00 0.264E+00 -.305E+01
   0.963E+02 -.753E+02 0.117E+03   -.960E+02 0.762E+02 -.121E+03   -.301E+00 -.972E+00 0.472E+01
   -.531E+02 0.660E+02 -.126E+03   0.548E+02 -.650E+02 0.125E+03   -.172E+01 -.851E+00 0.117E+01
   -.117E+03 0.730E+02 -.104E+03   0.118E+03 -.705E+02 0.102E+03   -.346E+00 -.254E+01 0.166E+01
   -.617E+02 0.904E+02 -.115E+03   0.615E+02 -.913E+02 0.113E+03   0.168E+00 0.934E+00 0.204E+01
   0.116E+03 0.140E+03 0.639E+02   -.117E+03 -.135E+03 -.643E+02   0.508E+00 -.534E+01 0.278E+00
   -.633E+02 -.339E+02 -.470E+02   0.590E+02 0.328E+02 0.512E+02   0.445E+01 0.111E+01 -.413E+01
   -.136E+03 -.366E+02 0.794E+02   0.141E+03 0.349E+02 -.787E+02   -.523E+01 0.173E+01 -.664E+00
   -.114E+03 -.505E+02 0.777E+02   0.115E+03 0.522E+02 -.785E+02   -.718E+00 -.173E+01 0.837E+00
   0.573E+02 -.712E+02 0.114E+03   -.565E+02 0.656E+02 -.120E+03   -.892E+00 0.590E+01 0.549E+01
   0.879E+02 0.495E+02 -.198E+02   -.857E+02 -.504E+02 0.237E+02   -.238E+01 0.101E+01 -.407E+01
   -.119E+03 0.200E+03 -.148E+03   0.155E+03 -.202E+03 0.154E+03   -.354E+02 0.192E+01 -.526E+01
   -.190E+03 0.222E+03 -.102E+03   0.207E+03 -.239E+03 0.984E+02   -.166E+02 0.168E+02 0.405E+01
   0.737E+02 -.140E+03 -.290E+03   -.545E+02 0.148E+03 0.315E+03   -.192E+02 -.823E+01 -.255E+02
   -.844E+02 -.143E+03 0.333E+03   0.106E+03 0.138E+03 -.356E+03   -.221E+02 0.541E+01 0.230E+02
   0.298E+03 -.198E+02 0.355E+03   -.295E+03 0.525E+02 -.384E+03   -.344E+01 -.328E+02 0.291E+02
   0.449E+02 -.137E+03 -.354E+03   -.251E+02 0.149E+03 0.381E+03   -.197E+02 -.120E+02 -.270E+02
   -.123E+03 -.114E+03 0.272E+03   0.153E+03 0.948E+02 -.282E+03   -.302E+02 0.193E+02 0.100E+02
   -.122E+03 -.213E+03 -.231E+03   0.135E+03 0.229E+03 0.238E+03   -.131E+02 -.159E+02 -.671E+01
   0.183E+03 -.210E+03 0.135E+03   -.201E+03 0.226E+03 -.134E+03   0.182E+02 -.161E+02 -.973E+00
   0.143E+03 -.238E+03 0.659E+02   -.155E+03 0.256E+03 -.573E+02   0.119E+02 -.186E+02 -.863E+01
   -.261E+03 -.451E+02 -.118E+03   0.281E+03 0.328E+02 0.115E+03   -.202E+02 0.123E+02 0.232E+01
   -.616E+02 -.158E+03 0.343E+03   0.844E+02 0.149E+03 -.366E+03   -.229E+02 0.890E+01 0.236E+02
   0.925E+02 0.114E+03 -.336E+03   -.109E+03 -.102E+03 0.364E+03   0.162E+02 -.125E+02 -.275E+02
   0.259E+02 0.153E+03 0.161E+03   -.558E+02 -.167E+03 -.173E+03   0.298E+02 0.140E+02 0.124E+02
   0.510E+02 0.129E+03 -.347E+03   -.727E+02 -.123E+03 0.373E+03   0.218E+02 -.616E+01 -.258E+02
   -.195E+03 0.158E+03 0.288E+03   0.190E+03 -.173E+03 -.309E+03   0.422E+01 0.151E+02 0.206E+02
   0.101E+03 0.137E+03 -.308E+03   -.123E+03 -.128E+03 0.328E+03   0.223E+02 -.916E+01 -.192E+02
   -.654E+02 0.159E+03 0.307E+03   0.454E+02 -.172E+03 -.331E+03   0.201E+02 0.128E+02 0.239E+02
   0.134E+02 -.261E+03 0.131E+02   -.256E+02 0.269E+03 -.101E+02   0.124E+02 -.797E+01 -.303E+01
   -.831E+02 -.176E+03 -.169E+03   0.811E+02 0.181E+03 0.181E+03   0.199E+01 -.539E+01 -.119E+02
   0.390E+03 -.476E+02 0.220E+03   -.420E+03 0.334E+02 -.231E+03   0.298E+02 0.143E+02 0.111E+02
   -.127E+03 0.354E+03 -.193E+02   0.153E+03 -.370E+03 0.332E+02   -.259E+02 0.162E+02 -.139E+02
   -.484E+02 -.106E+03 -.215E+03   0.488E+02 0.105E+03 0.215E+03   -.422E+00 0.231E+00 -.167E+00
   0.346E+03 0.755E+02 0.142E+03   -.368E+03 -.103E+03 -.145E+03   0.222E+02 0.278E+02 0.317E+01
   -.195E+03 0.264E+03 0.110E+03   0.230E+03 -.274E+03 -.114E+03   -.351E+02 0.928E+01 0.393E+01
   0.424E+03 0.306E+02 -.130E+03   -.447E+03 -.318E+02 0.142E+03   0.230E+02 0.114E+01 -.125E+02
   0.233E+01 0.384E+03 -.121E+03   0.154E+02 -.400E+03 0.146E+03   -.178E+02 0.161E+02 -.245E+02
   0.701E+02 -.362E+03 0.574E+02   -.921E+02 0.377E+03 -.756E+02   0.220E+02 -.148E+02 0.183E+02
   -.372E+03 0.815E+02 -.798E+01   0.398E+03 -.663E+02 -.634E+01   -.258E+02 -.152E+02 0.144E+02
   0.155E+03 -.342E+03 -.187E+01   -.186E+03 0.357E+03 -.844E+01   0.309E+02 -.155E+02 0.103E+02
   0.550E+02 -.347E+03 0.105E+03   -.803E+02 0.362E+03 -.127E+03   0.254E+02 -.156E+02 0.223E+02
   -.314E+03 -.943E+02 -.218E+03   0.333E+03 0.125E+03 0.226E+03   -.195E+02 -.310E+02 -.841E+01
   -.264E+03 -.976E+02 -.163E+03   0.276E+03 0.117E+03 0.156E+03   -.125E+02 -.193E+02 0.655E+01
   0.310E+03 0.342E+03 -.193E+03   -.315E+03 -.374E+03 0.204E+03   0.504E+01 0.320E+02 -.117E+02
   0.605E+02 0.202E+03 0.114E+03   -.591E+02 -.206E+03 -.122E+03   -.146E+01 0.455E+01 0.863E+01
   0.441E+02 0.127E+03 0.219E+03   -.631E+02 -.117E+03 -.220E+03   0.191E+02 -.102E+02 0.105E+01
   -.976E+02 -.245E+03 -.402E+03   0.108E+03 0.254E+03 0.423E+03   -.102E+02 -.887E+01 -.214E+02
   -.711E+02 -.301E+03 -.362E+03   0.741E+02 0.315E+03 0.379E+03   -.301E+01 -.144E+02 -.171E+02
   0.187E+03 0.142E+03 -.315E+03   -.214E+03 -.126E+03 0.339E+03   0.271E+02 -.154E+02 -.242E+02
   0.802E+01 0.210E+03 0.316E+03   -.285E+02 -.221E+03 -.341E+03   0.206E+02 0.116E+02 0.250E+02
   -.738E+02 0.149E+03 0.545E+02   0.891E+02 -.191E+03 -.568E+02   -.153E+02 0.419E+02 0.244E+01
   0.861E+02 0.246E+03 -.374E+03   -.980E+02 -.246E+03 0.407E+03   0.120E+02 -.193E+00 -.328E+02
   0.485E+02 0.328E+03 0.357E+03   -.525E+02 -.342E+03 -.374E+03   0.401E+01 0.145E+02 0.168E+02
   0.236E+03 -.102E+02 -.235E+03   -.243E+03 -.136E+02 0.260E+03   0.721E+01 0.238E+02 -.254E+02
   -.145E+03 -.119E+03 0.317E+03   0.166E+03 0.968E+02 -.339E+03   -.202E+02 0.225E+02 0.213E+02
   -.152E+03 -.167E+03 0.368E+03   0.172E+03 0.158E+03 -.398E+03   -.198E+02 0.897E+01 0.300E+02
   -.307E+02 -.165E+03 -.361E+03   0.501E+02 0.169E+03 0.386E+03   -.196E+02 -.410E+01 -.249E+02
   0.128E+03 0.257E+03 0.502E+03   -.137E+03 -.270E+03 -.528E+03   0.937E+01 0.133E+02 0.255E+02
   0.242E+03 -.309E+02 0.291E+03   -.241E+03 0.543E+02 -.307E+03   -.130E+01 -.235E+02 0.157E+02
   -.141E+03 0.289E+02 -.373E+03   0.138E+03 -.480E+02 0.398E+03   0.268E+01 0.192E+02 -.251E+02
   0.221E+03 -.358E+02 0.233E+03   -.218E+03 0.625E+02 -.236E+03   -.286E+01 -.267E+02 0.310E+01
   0.175E+03 0.918E+02 0.328E+03   -.172E+03 -.801E+02 -.345E+03   -.300E+01 -.118E+02 0.175E+02
   -.179E+03 0.284E+02 -.315E+03   0.172E+03 -.534E+02 0.330E+03   0.747E+01 0.251E+02 -.149E+02
   -.309E+03 0.498E+02 -.277E+03   0.314E+03 -.737E+02 0.288E+03   -.476E+01 0.239E+02 -.105E+02
   0.167E+03 -.385E+03 -.772E+01   -.175E+03 0.405E+03 0.113E+02   0.781E+01 -.202E+02 -.343E+01
   0.195E+03 -.437E+03 0.416E+02   -.201E+03 0.462E+03 -.438E+02   0.550E+01 -.244E+02 0.231E+01
   0.836E+02 0.181E+03 -.464E+02   -.807E+02 -.186E+03 0.237E+02   -.290E+01 0.492E+01 0.228E+02
   0.189E+02 -.160E+03 -.147E+03   -.324E+02 0.173E+03 0.119E+03   0.136E+02 -.131E+02 0.286E+02
   0.944E+02 0.113E+03 -.509E+02   -.912E+02 -.106E+03 0.245E+02   -.316E+01 -.780E+01 0.265E+02
   0.323E+03 0.316E+03 0.982E+02   -.341E+03 -.329E+03 -.110E+03   0.182E+02 0.123E+02 0.117E+02
   -.321E+03 -.659E+02 -.468E+02   0.343E+03 0.771E+02 0.237E+02   -.216E+02 -.112E+02 0.232E+02
   -.358E+03 -.120E+03 -.267E+02   0.375E+03 0.135E+03 0.231E+01   -.168E+02 -.146E+02 0.244E+02
   -.350E+01 -.313E+03 -.786E+02   0.156E+01 0.336E+03 0.596E+02   0.193E+01 -.229E+02 0.190E+02
   0.306E+03 0.829E+02 0.392E+02   -.321E+03 -.962E+02 -.133E+02   0.151E+02 0.133E+02 -.260E+02
   -.214E+02 0.196E+03 0.226E+02   0.221E+02 -.197E+03 0.970E+00   -.711E+00 0.592E+00 -.237E+02
   0.361E+03 0.125E+03 0.156E+03   -.382E+03 -.142E+03 -.150E+03   0.207E+02 0.167E+02 -.591E+01
   0.307E+03 -.159E+02 0.551E+02   -.338E+03 0.144E+02 -.593E+02   0.314E+02 0.147E+01 0.424E+01
   -.268E+03 0.455E+03 -.967E+02   0.279E+03 -.479E+03 0.105E+03   -.114E+02 0.233E+02 -.823E+01
   -.997E+02 0.382E+03 0.221E+02   0.104E+03 -.405E+03 -.167E+02   -.419E+01 0.233E+02 -.535E+01
   -.225E+03 -.225E+03 0.383E+02   0.246E+03 0.238E+03 -.108E+02   -.208E+02 -.125E+02 -.278E+02
   -.181E+03 -.247E+03 0.584E+02   0.184E+03 0.261E+03 -.354E+02   -.375E+01 -.142E+02 -.231E+02
   -.597E+02 -.120E+03 0.596E+02   0.563E+02 0.111E+03 -.402E+02   0.334E+01 0.936E+01 -.195E+02
 -----------------------------------------------------------------------------------------------
   -.177E+02 -.284E+02 -.482E+01   -.118E-11 0.126E-11 -.142E-13   0.176E+02 0.286E+02 0.524E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87530      7.25531      7.92935        -0.002198     -0.074339      0.005858
     -1.20360      2.69516     12.28729        -0.008361     -0.029953     -0.056404
     12.20512      2.83972      1.56769        -0.060221      0.042894      0.003518
      2.57127     10.10004      5.39385         0.545032      0.203211     -0.151626
      4.01367      3.79556      6.27932        -0.069487     -0.021690      0.032493
     -1.25052     10.52744     10.82847        -0.041061     -0.045428     -0.078856
      5.11771      9.23629      1.59997         0.024045     -0.024418     -0.020949
      8.30325      1.39640      3.06528         0.015120      0.027144     -0.075104
      8.66025      9.02127     12.70405        -0.006127      0.026208      0.010575
     -3.70402     11.59216     12.65895        -0.018596      0.019451      0.001799
      5.58503      8.96699     12.47135        -0.020056      0.031374     -0.008477
      8.30874      9.20701      1.72771        -0.014336      0.015405      0.007677
      1.46827      2.75127      1.69178         0.007065     -0.024772     -0.021108
     -1.23863      5.22578      7.56427         0.010366     -0.025668     -0.038163
      9.75119      4.13774      3.26044        -0.027358      0.017135      0.059108
      5.36513      1.41899      3.01112         0.056260     -0.033805      0.041689
      1.75782      5.25675     10.88600         0.014773     -0.014873      0.102118
      8.57411      1.31779      6.01770        -0.020507      0.024942     -0.040619
     -1.47573     10.54857      7.82490        -0.060564      0.037234      0.040201
      5.21985      6.86182      3.43376        -0.022198      0.041830      0.005786
      1.82711     10.58213     10.87176         0.107014      0.027332     -0.003175
     -2.70953      7.86549     10.71245         0.090520      0.037863     -0.039370
      8.49534      6.42921      6.49197        -0.020125     -0.035075      0.010289
     -1.29606      5.19456     10.79359        -0.016170     -0.029600     -0.008723
      5.61685      1.34830      6.23804        -0.064974     -0.032963      0.044796
      5.42083      6.54102      6.57915         0.021435     -0.003579      0.008623
     -2.89827      7.76361      7.57510        -0.013516     -0.019528      0.030495
      3.73913      4.01435      3.24995         0.027348     -0.047105      0.024600
      3.23053      7.92121     10.90141         0.011149      0.140205     -0.006833
     10.22270      3.95871      6.32661         0.011833      0.039877     -0.002993
      2.96685      0.07473      1.87333         0.000557      0.002459      0.031571
      1.81214      5.17770      7.63242        -0.080597      0.021037     -0.063853
      1.68809     10.30514      7.70912        -0.025759      0.021386      0.111378
      1.85400      2.62731     12.41267         0.009001     -0.030906      0.027040
      8.22540      6.65570      3.29519         0.030300      0.026137      0.015445
     11.07802      0.06401     12.31287        -0.063230      0.102574     -0.095225
     10.72567      0.24683      1.39541        -0.101944      0.101151     -0.031557
     11.94445      1.15269      1.53107         0.016487      0.004541     -0.022120
     -1.33886      8.90941     10.62378        -0.013681      0.072159     -0.012627
      0.09512      5.36505     11.39211         0.010639      0.011988      0.057221
     -1.83198      6.77631      7.03855        -0.047082     -0.027502     -0.010236
      2.44444      6.40621      7.00797        -0.019076     -0.022270     -0.045819
      7.03211      1.59507      6.78358         0.059690     -0.016014      0.001232
      5.20448     10.71050     12.08546         0.016658      0.007427     -0.028748
      6.62602      9.67245      1.83431         0.017791      0.009377      0.026567
     -5.07310     10.57563     12.66913         0.030478      0.000642      0.002632
      8.51063      2.93513      3.42105        -0.008889      0.023523     -0.001866
      5.12498      4.96635      6.37337        -0.026119     -0.043690      0.008770
      4.72676      3.02894      2.64697         0.015533     -0.008958     -0.030799
      2.43210      9.08339     11.51183         0.000925     -0.021789     -0.042461
      0.23434     10.07809      7.47917        -0.117981     -0.012154      0.090272
      9.17804      4.87449      6.98337        -0.027333      0.011511     -0.006225
      0.34935      2.39238     11.96338        -0.009484     -0.011478     -0.032641
      1.97698      1.19636      2.24346        -0.021498      0.025147      0.021936
      6.78604      6.44572      2.79699        -0.014337     -0.014061     -0.001857
     10.98371      3.50658      2.27201         0.074570     -0.015743     -0.075953
     -2.30011     11.08752     11.87377         0.008390     -0.007918      0.074975
     -1.81793      3.78238     11.25584         0.020544      0.019962     -0.015257
     11.55356      4.03358      7.07298        -0.017006     -0.020477      0.023651
      6.71146      3.04949      9.86900        -0.011487     -0.027634     -0.056326
     -1.76513     11.77069      6.58207         0.024638     -0.009124     -0.052920
      4.69314      8.02939     11.28400        -0.068798     -0.057590      0.032403
      4.53038      8.23748      2.70507        -0.017805     -0.025077      0.033413
      4.18380      0.18866      2.80731        -0.030047      0.018298      0.012683
     -4.20099      7.60711      6.78062        -0.048104     -0.046959      0.011748
      2.36865      3.80872     11.60622         0.060250     -0.026471      0.008689
      2.39870      3.96266      2.56047        -0.064983     -0.012950     -0.024052
      9.85428      0.03964     11.44324         0.008323     -0.033031     -0.011581
      8.67635      8.07707      3.05145        -0.022156      0.007946      0.025121
      2.20588     11.42289      6.63351        -0.008537      0.175122      0.067375
      2.71070      3.94469      7.23322         0.012528     -0.027356     -0.046346
     -4.05746      8.37606     11.55542        -0.035753      0.016513      0.033401
      9.48990      0.86184      2.00721         0.021539     -0.012127     -0.043811
     -0.18543      2.98189      2.06643         0.033119      0.004809      0.027933
      0.25316     10.93580     11.28214        -0.022642      0.022706     -0.089395
     -2.24662      6.23287     11.29361        -0.000622      0.041411      0.012910
      0.42194      4.94074      7.06432         0.071703     -0.011008     -0.011814
      2.45386      9.20408      6.86251         0.070789     -0.237498      0.128265
      4.69520      2.44417      6.86442         0.038142     -0.025447     -0.023317
      7.19432      8.62488     12.16781        -0.031927     -0.008640     -0.010351
      4.15540     10.65414      1.90761         0.024715     -0.062331      0.043815
      2.61882      1.40017     12.04609         0.027039     -0.021273      0.012513
      9.15001      5.64084      2.62478        -0.024206     -0.002315     -0.022121
      6.85205      6.60057      7.13229        -0.043367     -0.002836      0.031819
      6.91582      1.06652      2.37039         0.010123      0.034532      0.006782
     -2.39834      9.18157      7.33318        -0.045550      0.002552     -0.025920
      2.66714      6.60108     11.43176         0.048651      0.072643      0.032714
      4.24996      5.42480      3.26303         0.006394      0.052761      0.033267
     11.78315      1.40814     12.06674         0.009916     -0.053760      0.029471
     -4.52277     10.50552      2.04909         0.014713     -0.016261      0.017212
      9.73994      2.49624      6.44026        -0.004549     -0.048467     -0.015039
     -1.47572      3.13662     13.77800         0.030884      0.022847      0.124818
     -1.51431     11.21726      9.36410        -0.082875     -0.049938      0.017336
     -1.20968      5.10971      9.28528        -0.015713      0.022180      0.004083
      3.08118      8.01647      9.38071        -0.031830      0.024355     -0.009324
      5.62095      1.55096      4.74958         0.028938      0.007257      0.027895
      4.74772      8.82767      0.10894         0.006186      0.022196     -0.044690
      3.45286      0.29099      0.44967        -0.014748      0.020561      0.001177
     10.44032      4.35223      4.87549        -0.012577     -0.005883      0.028561
      5.31742      7.16738      5.18659        -0.020441      0.020385     -0.016569
     -3.16770      7.47397      9.03412        -0.035912     -0.037229     -0.022014
      1.81085      5.18789      9.14696         0.006576     -0.039024     -0.003357
      3.49297      3.58948      4.76156         0.013213      0.001968     -0.077269
     10.49065      0.12065     13.79711         0.033599     -0.039380      0.071415
      8.74906      8.45046      0.26704        -0.004748      0.005044      0.001191
      8.57285      0.57443      4.45146        -0.003366     -0.039945      0.061531
      2.15993     10.63744      9.07607        -0.003338     -0.036523     -0.212422
      1.84785      2.95754     13.89544        -0.021753     -0.022320     -0.018074
      8.23787      6.36167      4.79976        -0.047795     -0.035058      0.044502
 -----------------------------------------------------------------------------------
    total drift:                               -0.009231      0.193713      0.418625


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -995.93404345 eV

  energy  without entropy=     -995.93263897  energy(sigma->0) =     -995.93334121
 
 d Force = 0.6726354E-02[ 0.584E-02, 0.762E-02]  d Energy = 0.7600706E-02-0.874E-03
 d Force = 0.8765595E+00[ 0.909E+00, 0.844E+00]  d Ewald  = 0.9375549E+00-0.610E-01


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


    POTLOK:  cpu time      2.2535: real time      2.2595


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


 stress matrix after NEB project (eV)
     -0.02513      0.04513     -0.10367
      0.04542      0.55681     -0.18826
     -0.10574     -0.18566     -0.24197
  FORCES: max atom, RMS     0.601119    0.094885
  FORCE total and by dimension    0.990625    0.545032
  Stress total and by dimension    0.682023    0.556810


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


    WAVPRE:  cpu time      0.0203: real time      0.0206
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44279.59 KBytes
  max/ min on nodes  :       1638.66        994.41

    ORTHCH:  cpu time      0.1697: real time      0.1701
    POTLOK:  cpu time      2.2998: real time      2.3058
    EDDIAG:  cpu time      0.4903: real time      0.4917
     LOOP+:  cpu time    114.0212: real time    114.3365


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      2.6246: real time      2.6315
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6326: real time      2.6395

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.4177372E-01  (-0.1525575E+01)
 number of electron     771.0000053 magnetization       2.9944204
 augmentation part      163.8063683 magnetization       0.8903502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62898.47076877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.18299519
  PAW double counting   =     84299.18503448   -91734.61307075
  entropy T*S    EENTRO =        -0.00161084
  eigenvalues    EBANDS =    -21652.50063978
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.89226333 eV

  energy without entropy =     -995.89065249  energy(sigma->0) =     -995.89145791


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




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


    TRIAL :  cpu time      3.2980: real time      3.3071
    CORREC:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.3007: real time      3.3100

 eigenvalue-minimisations  :  3630
 total energy-change (2. order) :-0.4390930E-01  (-0.4390923E-01)
 number of electron     771.0000053 magnetization       2.9944204
 augmentation part      163.8063683 magnetization       0.8903502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62898.47076877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.18299519
  PAW double counting   =     84299.18503448   -91734.61307075
  entropy T*S    EENTRO =        -0.00161635
  eigenvalues    EBANDS =    -21652.54454357
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93617263 eV

  energy without entropy =     -995.93455628  energy(sigma->0) =     -995.93536446


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




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


    TRIAL :  cpu time      3.3313: real time      3.3403
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3327: real time      3.3420

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) :-0.8707465E-02  (-0.8707465E-02)
 number of electron     771.0000053 magnetization       2.9944204
 augmentation part      163.8063683 magnetization       0.8903502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62898.47076877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.18299519
  PAW double counting   =     84299.18503448   -91734.61307075
  entropy T*S    EENTRO =        -0.00161646
  eigenvalues    EBANDS =    -21652.55325092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94488010 eV

  energy without entropy =     -995.94326364  energy(sigma->0) =     -995.94407187


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




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


    TRIAL :  cpu time      3.1977: real time      3.2063
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.1993: real time      3.2081

 eigenvalue-minimisations  :  3700
 total energy-change (2. order) :-0.3526589E-03  (-0.3526606E-03)
 number of electron     771.0000053 magnetization       2.9944204
 augmentation part      163.8063683 magnetization       0.8903502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62898.47076877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.18299519
  PAW double counting   =     84299.18503448   -91734.61307075
  entropy T*S    EENTRO =        -0.00161647
  eigenvalues    EBANDS =    -21652.55360357
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94523276 eV

  energy without entropy =     -995.94361629  energy(sigma->0) =     -995.94442452


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    TRIAL :  cpu time      2.4745: real time      2.4813
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1417: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      2.6180: real time      2.6253

 eigenvalue-minimisations  :  2510
 total energy-change (2. order) :-0.3392746E-04  (-0.3392634E-04)
 number of electron     771.0000053 magnetization       2.9934450
 augmentation part      163.8056121 magnetization       0.8903861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62898.47076877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.18299519
  PAW double counting   =     84299.18503448   -91734.61307075
  entropy T*S    EENTRO =        -0.00161647
  eigenvalues    EBANDS =    -21652.55363750
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94526668 eV

  energy without entropy =     -995.94365021  energy(sigma->0) =     -995.94445845


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5130: real time      0.5142
    SETDIJ:  cpu time      1.7775: real time      1.7821
    TRIAL :  cpu time      1.8253: real time      1.8305
    CORREC:  cpu time      3.0806: real time      3.0889
    CHARGE:  cpu time      0.1395: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.3371: real time      7.3568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7980289E-02  (-0.8781126E-03)
 number of electron     771.0000053 magnetization       2.9938447
 augmentation part      163.7999111 magnetization       0.8906803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62897.94984957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.21294447
  PAW double counting   =     84294.85627531   -91730.32722855
  entropy T*S    EENTRO =        -0.00153229
  eigenvalues    EBANDS =    -21653.05360871
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93728639 eV

  energy without entropy =     -995.93575410  energy(sigma->0) =     -995.93652025


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4484: real time      0.4498
    SETDIJ:  cpu time      1.7673: real time      1.7719
    TRIAL :  cpu time      1.8261: real time      1.8310
    CORREC:  cpu time      3.1686: real time      3.1773
    CHARGE:  cpu time      0.1535: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.3646: real time      7.3849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8356623E-03  (-0.1241261E-02)
 number of electron     771.0000053 magnetization       2.9942725
 augmentation part      163.8042375 magnetization       0.8912458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62897.08121878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.17303313
  PAW double counting   =     84293.90471455   -91728.80016946
  entropy T*S    EENTRO =        -0.00144183
  eigenvalues    EBANDS =    -21654.45874633
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93812206 eV

  energy without entropy =     -995.93668023  energy(sigma->0) =     -995.93740114


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




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


    POTLOK:  cpu time      0.4499: real time      0.4510
    SETDIJ:  cpu time      1.7635: real time      1.7681
    TRIAL :  cpu time      1.8207: real time      1.8258
    CORREC:  cpu time      3.1179: real time      3.1262
    CHARGE:  cpu time      0.1485: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.3011: real time      7.3211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1257425E-02  (-0.3294761E-03)
 number of electron     771.0000053 magnetization       2.9942932
 augmentation part      163.8064433 magnetization       0.8909052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62898.07141133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.20116553
  PAW double counting   =     84294.90010358   -91730.24059303
  entropy T*S    EENTRO =        -0.00143794
  eigenvalues    EBANDS =    -21653.05299954
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93937948 eV

  energy without entropy =     -995.93794155  energy(sigma->0) =     -995.93866051


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5336: real time      0.5351
    SETDIJ:  cpu time      1.8018: real time      1.8063
    TRIAL :  cpu time      1.7932: real time      1.7983
    CORREC:  cpu time      3.1250: real time      3.1335
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.3947: real time      7.4148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3368685E-03  (-0.2525354E-03)
 number of electron     771.0000053 magnetization       2.9942989
 augmentation part      163.8043237 magnetization       0.8905643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62898.47002459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.21535888
  PAW double counting   =     84295.31078954   -91730.87409089
  entropy T*S    EENTRO =        -0.00143721
  eigenvalues    EBANDS =    -21652.44610849
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93971635 eV

  energy without entropy =     -995.93827914  energy(sigma->0) =     -995.93899775


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4504: real time      0.4517
    SETDIJ:  cpu time      1.8346: real time      1.8394
    TRIAL :  cpu time      1.8968: real time      1.9021
    CORREC:  cpu time      3.0997: real time      3.1080
    CHARGE:  cpu time      0.1402: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.4228: real time      7.4431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2490272E-03  (-0.2320210E-03)
 number of electron     771.0000053 magnetization       2.9941605
 augmentation part      163.8045363 magnetization       0.8906926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62898.09533686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.19959448
  PAW double counting   =     84294.95748355   -91730.31006229
  entropy T*S    EENTRO =        -0.00146795
  eigenvalues    EBANDS =    -21653.01600418
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93996538 eV

  energy without entropy =     -995.93849742  energy(sigma->0) =     -995.93923140


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4464: real time      0.4474
    SETDIJ:  cpu time      1.7889: real time      1.7936
    TRIAL :  cpu time      1.8363: real time      1.8415
    CORREC:  cpu time      3.1747: real time      3.1833
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.3857: real time      7.4059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2294420E-03  (-0.9727950E-04)
 number of electron     771.0000053 magnetization       2.9940356
 augmentation part      163.8058966 magnetization       0.8908642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62898.17619798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.19943489
  PAW double counting   =     84295.19337865   -91730.58394426
  entropy T*S    EENTRO =        -0.00149545
  eigenvalues    EBANDS =    -21652.89719530
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94019482 eV

  energy without entropy =     -995.93869937  energy(sigma->0) =     -995.93944710


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4524: real time      0.4537
    SETDIJ:  cpu time      1.8067: real time      1.8114
    TRIAL :  cpu time      1.8405: real time      1.8453
    CORREC:  cpu time      3.1307: real time      3.1394
    CHARGE:  cpu time      0.1444: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      7.3758: real time      7.3959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9606898E-04  (-0.1849219E-03)
 number of electron     771.0000053 magnetization       2.9938164
 augmentation part      163.8050712 magnetization       0.8909920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62898.44219414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.20825910
  PAW double counting   =     84295.54765608   -91731.08207838
  entropy T*S    EENTRO =        -0.00154399
  eigenvalues    EBANDS =    -21652.49623524
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94029089 eV

  energy without entropy =     -995.93874690  energy(sigma->0) =     -995.93951889


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5348: real time      0.5361
    SETDIJ:  cpu time      1.8121: real time      1.8168
    TRIAL :  cpu time      1.8198: real time      1.8249
    CORREC:  cpu time      3.1590: real time      3.1675
    CHARGE:  cpu time      0.1430: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.4696: real time      7.4899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1900853E-03  (-0.1002394E-03)
 number of electron     771.0000053 magnetization       2.9937349
 augmentation part      163.8047815 magnetization       0.8908145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62898.30548437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.20202572
  PAW double counting   =     84295.49019652   -91730.94201326
  entropy T*S    EENTRO =        -0.00156240
  eigenvalues    EBANDS =    -21652.70945873
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94048097 eV

  energy without entropy =     -995.93891858  energy(sigma->0) =     -995.93969978


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5207: real time      0.5222
    SETDIJ:  cpu time      1.8044: real time      1.8089
    TRIAL :  cpu time      1.8210: real time      1.8262
    CORREC:  cpu time      3.1307: real time      3.1390
    CHARGE:  cpu time      0.1386: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.4165: real time      7.4368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9917574E-04  (-0.6880610E-04)
 number of electron     771.0000053 magnetization       2.9937480
 augmentation part      163.8057593 magnetization       0.8904684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62898.23494899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.19966770
  PAW double counting   =     84295.42158710   -91730.83821902
  entropy T*S    EENTRO =        -0.00156078
  eigenvalues    EBANDS =    -21652.81290167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94058015 eV

  energy without entropy =     -995.93901937  energy(sigma->0) =     -995.93979976


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4512: real time      0.4523
    SETDIJ:  cpu time      1.7994: real time      1.8041
    TRIAL :  cpu time      1.8355: real time      1.8408
    CORREC:  cpu time      3.1521: real time      3.1605
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.3792: real time      7.3991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6855743E-04  (-0.5739865E-04)
 number of electron     771.0000053 magnetization       2.9938825
 augmentation part      163.8050794 magnetization       0.8903346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62898.36551127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.20575954
  PAW double counting   =     84295.52572937   -91731.02876069
  entropy T*S    EENTRO =        -0.00153322
  eigenvalues    EBANDS =    -21652.60210201
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94064871 eV

  energy without entropy =     -995.93911549  energy(sigma->0) =     -995.93988210


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




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4438: real time      0.4449
    SETDIJ:  cpu time      1.7975: real time      1.8022
    TRIAL :  cpu time      1.8531: real time      1.8583
    CORREC:  cpu time      3.1864: real time      3.1950
    CHARGE:  cpu time      0.1488: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      7.4309: real time      7.4510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5741087E-04  (-0.5148216E-04)
 number of electron     771.0000053 magnetization       2.9940492
 augmentation part      163.8049780 magnetization       0.8907252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62898.18060064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.20036220
  PAW double counting   =     84295.27232527   -91730.69343929
  entropy T*S    EENTRO =        -0.00149874
  eigenvalues    EBANDS =    -21652.86361756
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94070612 eV

  energy without entropy =     -995.93920738  energy(sigma->0) =     -995.93995675


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




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5154: real time      0.5168
    SETDIJ:  cpu time      1.8090: real time      1.8137
    TRIAL :  cpu time      1.7962: real time      1.8013
    CORREC:  cpu time      3.1429: real time      3.1513
    CHARGE:  cpu time      0.1562: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.4210: real time      7.4412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4978149E-04  (-0.3379284E-04)
 number of electron     771.0000053 magnetization       2.9941534
 augmentation part      163.8060188 magnetization       0.8911710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62898.09320310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.19904324
  PAW double counting   =     84295.09601027   -91730.49625900
  entropy T*S    EENTRO =        -0.00147755
  eigenvalues    EBANDS =    -21652.97064570
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94075590 eV

  energy without entropy =     -995.93927835  energy(sigma->0) =     -995.94001712


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




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4580
    SETDIJ:  cpu time      1.7900: real time      1.7947
    TRIAL :  cpu time      1.8685: real time      1.8739
    CORREC:  cpu time      3.1671: real time      3.1758
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.4223: real time      7.4425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3101549E-04  (-0.2782980E-04)
 number of electron     771.0000053 magnetization       2.9942729
 augmentation part      163.8056403 magnetization       0.8913394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62898.22474464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.20558626
  PAW double counting   =     84295.17243302   -91730.66982640
  entropy T*S    EENTRO =        -0.00145286
  eigenvalues    EBANDS =    -21652.74855473
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94078691 eV

  energy without entropy =     -995.93933405  energy(sigma->0) =     -995.94006048


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




--------------------------------------- Iteration      8(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4454: real time      0.4467
    SETDIJ:  cpu time      1.8008: real time      1.8054
    TRIAL :  cpu time      1.8518: real time      1.8567
    CORREC:  cpu time      3.1930: real time      3.2019
    CHARGE:  cpu time      0.1388: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.4309: real time      7.4510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2803950E-04  (-0.1312406E-04)
 number of electron     771.0000053 magnetization       2.9942784
 augmentation part      163.8053374 magnetization       0.8911467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62898.10230055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.20222296
  PAW double counting   =     84295.00846138   -91730.46106282
  entropy T*S    EENTRO =        -0.00145215
  eigenvalues    EBANDS =    -21652.91248019
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94081495 eV

  energy without entropy =     -995.93936280  energy(sigma->0) =     -995.94008888


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




--------------------------------------- Iteration      8(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4434: real time      0.4444
    SETDIJ:  cpu time      1.8237: real time      1.8284
    TRIAL :  cpu time      1.8331: real time      1.8384
    CORREC:  cpu time      3.1144: real time      3.1228
    CHARGE:  cpu time      0.1458: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.3618: real time      7.3817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1283688E-04  (-0.8871555E-05)
 number of electron     771.0000053 magnetization       2.9942152
 augmentation part      163.8055893 magnetization       0.8908897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62898.03968920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.19989063
  PAW double counting   =     84294.95665687   -91730.37790333
  entropy T*S    EENTRO =        -0.00146628
  eigenvalues    EBANDS =    -21653.00412774
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94082779 eV

  energy without entropy =     -995.93936151  energy(sigma->0) =     -995.94009465


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




--------------------------------------- Iteration      8(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5180: real time      0.5195
    SETDIJ:  cpu time      1.8105: real time      1.8150
    TRIAL :  cpu time      1.7981: real time      1.8032
    CORREC:  cpu time      3.1137: real time      3.1220
    EDDIAG:  cpu time      0.5193: real time      0.5209
    CHARGE:  cpu time      0.1419: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.9023: real time      7.9241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8850766E-05  (-0.5987515E-05)
 number of electron     771.0000053 magnetization       2.9941453
 augmentation part      163.8056971 magnetization       0.8907421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.23137656
  Ewald energy   TEWEN  =     -6798.18242103
  -Hartree energ DENC   =    -62898.09870895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.20159605
  PAW double counting   =     84295.05222707   -91730.50039538
  entropy T*S    EENTRO =        -0.00148175
  eigenvalues    EBANDS =    -21652.91988628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94083664 eV

  energy without entropy =     -995.93935489  energy(sigma->0) =     -995.94009577


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


  average scaling for gradient   0.3986


 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 -90.3405       2 -53.9726       3 -52.7556       4 -54.6319       5 -54.3910
       6 -50.7101       7 -51.9248       8 -52.7131       9 -50.1314      10-103.8322
      11-104.3566      12-103.9763      13-105.2895      14-105.8627      15-104.9110
      16-105.3982      17-105.7582      18-106.5676      19-105.3168      20-105.3404
      21-105.4292      22-104.0559      23-105.7122      24 -85.0520      25 -85.5194
      26 -84.8414      27 -84.5013      28 -85.3010      29 -84.3560      30 -84.9424
      31 -83.9998      32 -85.3220      33 -86.4570      34 -84.9754      35 -84.1963
      36 -85.9319      37 -86.3122      38-126.4545      39-122.8268      40-125.3061
      41-124.9227      42-125.2096      43-125.8631      44-125.4946      45-123.3142
      46-122.3781      47-124.1373      48-126.4988      49-125.3350      50-124.7791
      51-126.2135      52-125.1156      53-126.1257      54-124.4860      55-124.6024
      56-124.1178      57-122.5927      58-126.1120      59-125.1518      60-125.6773
      61-125.4642      62-124.4659      63-123.7750      64-124.4714      65-124.8603
      66-125.1700      67-125.2319      68-125.6336      69-124.1690      70-127.6481
      71-126.3940      72-122.3990      73-126.5312      74-124.1103      75-123.1146
      76-124.8053      77-125.5631      78-126.9728      79-126.4932      80-122.4255
      81-126.1860      82-124.6704      83-124.4733      84-125.4489      85-124.0712
      86-124.9087      87-124.9380      88-125.4057      89-126.6869      90-124.1823
      91-125.6047      92-125.5079      93-123.0333      94-125.3784      95-124.7624
      96-125.5673      97-123.4798      98-124.1350      99-124.9453     100-125.4266
     101-124.4274     102-125.6477     103-126.4401     104-127.3008     105-122.1958
     106-124.9372     107-126.4310     108-125.2085     109-124.7679
 
 
 
 E-fermi :  -0.8948     XC(G=0):  -6.7842     alpha+bet : -6.1942

 Fermi energy:        -0.8948483069

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5750      1.00000
      2    -140.3379      1.00000
      3    -139.9172      1.00000
      4    -138.6909      1.00000
      5    -138.6473      1.00000
      6    -137.8585      1.00000
      7    -136.6463      1.00000
      8    -136.0633      1.00000
      9    -118.2762      1.00000
     10    -107.3881      1.00000
     11    -106.6859      1.00000
     12    -106.5825      1.00000
     13    -106.5352      1.00000
     14    -106.2515      1.00000
     15    -106.2201      1.00000
     16    -106.1641      1.00000
     17    -106.1394      1.00000
     18    -106.1155      1.00000
     19    -105.7324      1.00000
     20    -105.1797      1.00000
     21    -104.8790      1.00000
     22    -104.7984      1.00000
     23    -104.6551      1.00000
     24     -94.8653      1.00000
     25     -94.7970      1.00000
     26     -94.6955      1.00000
     27     -94.5617      1.00000
     28     -94.5570      1.00000
     29     -94.5530      1.00000
     30     -94.1595      1.00000
     31     -94.1321      1.00000
     32     -94.1115      1.00000
     33     -92.9662      1.00000
     34     -92.9278      1.00000
     35     -92.9018      1.00000
     36     -92.8489      1.00000
     37     -92.8430      1.00000
     38     -92.8119      1.00000
     39     -92.1550      1.00000
     40     -92.0374      1.00000
     41     -92.0300      1.00000
     42     -90.8718      1.00000
     43     -90.8618      1.00000
     44     -90.8482      1.00000
     45     -90.2851      1.00000
     46     -90.2773      1.00000
     47     -90.2703      1.00000
     48     -74.5500      1.00000
     49     -74.3622      1.00000
     50     -73.4100      1.00000
     51     -67.1830      1.00000
     52     -67.0951      1.00000
     53     -67.0699      1.00000
     54     -66.4390      1.00000
     55     -66.4074      1.00000
     56     -66.3993      1.00000
     57     -66.3331      1.00000
     58     -66.3134      1.00000
     59     -66.2869      1.00000
     60     -66.2837      1.00000
     61     -66.2694      1.00000
     62     -66.2405      1.00000
     63     -66.0332      1.00000
     64     -65.9977      1.00000
     65     -65.9901      1.00000
     66     -65.9443      1.00000
     67     -65.9260      1.00000
     68     -65.9186      1.00000
     69     -65.9142      1.00000
     70     -65.9021      1.00000
     71     -65.9010      1.00000
     72     -65.8744      1.00000
     73     -65.8604      1.00000
     74     -65.8517      1.00000
     75     -65.8517      1.00000
     76     -65.8182      1.00000
     77     -65.8078      1.00000
     78     -65.4812      1.00000
     79     -65.4582      1.00000
     80     -65.4452      1.00000
     81     -64.9625      1.00000
     82     -64.9091      1.00000
     83     -64.8505      1.00000
     84     -64.6521      1.00000
     85     -64.6100      1.00000
     86     -64.5596      1.00000
     87     -64.5591      1.00000
     88     -64.5343      1.00000
     89     -64.4881      1.00000
     90     -64.4270      1.00000
     91     -64.3874      1.00000
     92     -64.3348      1.00000
     93     -26.2066      1.00000
     94     -25.9672      1.00000
     95     -25.1203      1.00000
     96     -24.9409      1.00000
     97     -24.7995      1.00000
     98     -24.6415      1.00000
     99     -24.6154      1.00000
    100     -24.3214      1.00000
    101     -24.1865      1.00000
    102     -24.1136      1.00000
    103     -23.8154      1.00000
    104     -23.7700      1.00000
    105     -23.7062      1.00000
    106     -23.6566      1.00000
    107     -23.5667      1.00000
    108     -23.3791      1.00000
    109     -23.3726      1.00000
    110     -23.3352      1.00000
    111     -23.2365      1.00000
    112     -23.1664      1.00000
    113     -23.0102      1.00000
    114     -22.9564      1.00000
    115     -22.7536      1.00000
    116     -22.6436      1.00000
    117     -22.5965      1.00000
    118     -22.4629      1.00000
    119     -22.3353      1.00000
    120     -22.3236      1.00000
    121     -22.3205      1.00000
    122     -22.2538      1.00000
    123     -22.2473      1.00000
    124     -22.1921      1.00000
    125     -22.0777      1.00000
    126     -21.9926      1.00000
    127     -21.9465      1.00000
    128     -21.9412      1.00000
    129     -21.9143      1.00000
    130     -21.8975      1.00000
    131     -21.7770      1.00000
    132     -21.7200      1.00000
    133     -21.6934      1.00000
    134     -21.6493      1.00000
    135     -21.5615      1.00000
    136     -21.5489      1.00000
    137     -21.4676      1.00000
    138     -21.4445      1.00000
    139     -21.3962      1.00000
    140     -21.3827      1.00000
    141     -21.2359      1.00000
    142     -21.2118      1.00000
    143     -21.1729      1.00000
    144     -21.1440      1.00000
    145     -21.1116      1.00000
    146     -21.0343      1.00000
    147     -21.0163      1.00000
    148     -20.8674      1.00000
    149     -20.8290      1.00000
    150     -20.7765      1.00000
    151     -20.6300      1.00000
    152     -20.6108      1.00000
    153     -20.4011      1.00000
    154     -20.2583      1.00000
    155     -20.2427      1.00000
    156     -19.8463      1.00000
    157     -19.7008      1.00000
    158     -19.5000      1.00000
    159     -19.2055      1.00000
    160     -18.9910      1.00000
    161     -18.8440      1.00000
    162     -18.5580      1.00000
    163     -18.4952      1.00000
    164     -18.3563      1.00000
    165     -14.4587      1.00000
    166     -13.5354      1.00000
    167     -13.1895      1.00000
    168     -12.8302      1.00000
    169     -12.3917      1.00000
    170     -12.2379      1.00000
    171     -12.1565      1.00000
    172     -11.9870      1.00000
    173     -11.8128      1.00000
    174     -11.6233      1.00000
    175     -11.4174      1.00000
    176     -11.3352      1.00000
    177     -11.1792      1.00000
    178     -11.0061      1.00000
    179     -10.9293      1.00000
    180     -10.8401      1.00000
    181     -10.6412      1.00000
    182     -10.6334      1.00000
    183     -10.4843      1.00000
    184     -10.3272      1.00000
    185     -10.1950      1.00000
    186     -10.0494      1.00000
    187      -9.9855      1.00000
    188      -9.9137      1.00000
    189      -9.8493      1.00000
    190      -9.7703      1.00000
    191      -9.6755      1.00000
    192      -9.6298      1.00000
    193      -9.5491      1.00000
    194      -9.4570      1.00000
    195      -9.3967      1.00000
    196      -9.2871      1.00000
    197      -9.1837      1.00000
    198      -9.1232      1.00000
    199      -9.0861      1.00000
    200      -9.0700      1.00000
    201      -9.0142      1.00000
    202      -8.9210      1.00000
    203      -8.7317      1.00000
    204      -8.6736      1.00000
    205      -8.6046      1.00000
    206      -8.5207      1.00000
    207      -8.4822      1.00000
    208      -8.4209      1.00000
    209      -8.4017      1.00000
    210      -8.3463      1.00000
    211      -8.3090      1.00000
    212      -8.2669      1.00000
    213      -8.2328      1.00000
    214      -8.2061      1.00000
    215      -8.1358      1.00000
    216      -8.0398      1.00000
    217      -8.0079      1.00000
    218      -7.9674      1.00000
    219      -7.9058      1.00000
    220      -7.8750      1.00000
    221      -7.8465      1.00000
    222      -7.8004      1.00000
    223      -7.6187      1.00000
    224      -7.6102      1.00000
    225      -7.5568      1.00000
    226      -7.5197      1.00000
    227      -7.3289      1.00000
    228      -7.2850      1.00000
    229      -7.2604      1.00000
    230      -7.1751      1.00000
    231      -7.1640      1.00000
    232      -7.1309      1.00000
    233      -7.0992      1.00000
    234      -7.0203      1.00000
    235      -6.9376      1.00000
    236      -6.8975      1.00000
    237      -6.7939      1.00000
    238      -6.6754      1.00000
    239      -6.6682      1.00000
    240      -6.6063      1.00000
    241      -6.5910      1.00000
    242      -6.5674      1.00000
    243      -6.5398      1.00000
    244      -6.4921      1.00000
    245      -6.4323      1.00000
    246      -6.4219      1.00000
    247      -6.3656      1.00000
    248      -6.3306      1.00000
    249      -6.2801      1.00000
    250      -6.2545      1.00000
    251      -6.1943      1.00000
    252      -6.1403      1.00000
    253      -6.1123      1.00000
    254      -6.1008      1.00000
    255      -6.0813      1.00000
    256      -6.0644      1.00000
    257      -6.0383      1.00000
    258      -6.0297      1.00000
    259      -5.9645      1.00000
    260      -5.9455      1.00000
    261      -5.8795      1.00000
    262      -5.8781      1.00000
    263      -5.8444      1.00000
    264      -5.8022      1.00000
    265      -5.7616      1.00000
    266      -5.7254      1.00000
    267      -5.6990      1.00000
    268      -5.6303      1.00000
    269      -5.5740      1.00000
    270      -5.5622      1.00000
    271      -5.5167      1.00000
    272      -5.4647      1.00000
    273      -5.4314      1.00000
    274      -5.4086      1.00000
    275      -5.3950      1.00000
    276      -5.3783      1.00000
    277      -5.3732      1.00000
    278      -5.3347      1.00000
    279      -5.3003      1.00000
    280      -5.2975      1.00000
    281      -5.2843      1.00000
    282      -5.2270      1.00000
    283      -5.2001      1.00000
    284      -5.1799      1.00000
    285      -5.1509      1.00000
    286      -5.1477      1.00000
    287      -5.1155      1.00000
    288      -5.0924      1.00000
    289      -5.0884      1.00000
    290      -5.0679      1.00000
    291      -5.0220      1.00000
    292      -4.9951      1.00000
    293      -4.9862      1.00000
    294      -4.9260      1.00000
    295      -4.9074      1.00000
    296      -4.8642      1.00000
    297      -4.8435      1.00000
    298      -4.8243      1.00000
    299      -4.8184      1.00000
    300      -4.8133      1.00000
    301      -4.7803      1.00000
    302      -4.7759      1.00000
    303      -4.7593      1.00000
    304      -4.7326      1.00000
    305      -4.6950      1.00000
    306      -4.6690      1.00000
    307      -4.5969      1.00000
    308      -4.5901      1.00000
    309      -4.5813      1.00000
    310      -4.5330      1.00000
    311      -4.5163      1.00000
    312      -4.4593      1.00000
    313      -4.4364      1.00000
    314      -4.4045      1.00000
    315      -4.3884      1.00000
    316      -4.3657      1.00000
    317      -4.3258      1.00000
    318      -4.3011      1.00000
    319      -4.2788      1.00000
    320      -4.2433      1.00000
    321      -4.1960      1.00000
    322      -4.1884      1.00000
    323      -4.1772      1.00000
    324      -4.1578      1.00000
    325      -4.1558      1.00000
    326      -4.1291      1.00000
    327      -4.0828      1.00000
    328      -4.0395      1.00000
    329      -4.0159      1.00000
    330      -3.9988      1.00000
    331      -3.9707      1.00000
    332      -3.9360      1.00000
    333      -3.9121      1.00000
    334      -3.8580      1.00000
    335      -3.8520      1.00000
    336      -3.8400      1.00000
    337      -3.7944      1.00000
    338      -3.7891      1.00000
    339      -3.7702      1.00000
    340      -3.7526      1.00000
    341      -3.7073      1.00000
    342      -3.6661      1.00000
    343      -3.6085      1.00000
    344      -3.5833      1.00000
    345      -3.5576      1.00000
    346      -3.5427      1.00000
    347      -3.5071      1.00000
    348      -3.4594      1.00000
    349      -3.4570      1.00000
    350      -3.3924      1.00000
    351      -3.3619      1.00000
    352      -3.3325      1.00000
    353      -3.3047      1.00000
    354      -3.2935      1.00000
    355      -3.2248      1.00000
    356      -3.1830      1.00000
    357      -3.1647      1.00000
    358      -3.1134      1.00000
    359      -3.0908      1.00000
    360      -3.0677      1.00000
    361      -2.9980      1.00000
    362      -2.9791      1.00000
    363      -2.9477      1.00000
    364      -2.9138      1.00000
    365      -2.8875      1.00000
    366      -2.8478      1.00000
    367      -2.8245      1.00000
    368      -2.7653      1.00000
    369      -2.7594      1.00000
    370      -2.7107      1.00000
    371      -2.6941      1.00000
    372      -2.6709      1.00000
    373      -2.6247      1.00000
    374      -2.5491      1.00000
    375      -2.4780      1.00000
    376      -2.4508      1.00000
    377      -2.3640      1.00000
    378      -2.1854      1.00000
    379      -2.1585      1.00000
    380      -2.1264      1.00000
    381      -2.0344      1.00000
    382      -1.7452      1.00000
    383      -1.6362      1.00000
    384      -1.6140      1.00000
    385      -1.2974      1.00000
    386      -1.1496      1.00000
    387      -0.9909      0.99707
    388       0.6153      0.00000
    389       2.8350      0.00000
    390       3.4695      0.00000
    391       3.5215      0.00000
    392       3.9613      0.00000
    393       4.2112      0.00000
    394       4.5584      0.00000
    395       4.6956      0.00000
    396       4.8723      0.00000
    397       5.0298      0.00000
    398       5.0919      0.00000
    399       5.1513      0.00000
    400       5.2345      0.00000
    401       5.3729      0.00000
    402       5.3896      0.00000
    403       5.5256      0.00000
    404       5.6151      0.00000
    405       5.6755      0.00000
    406       5.7481      0.00000
    407       5.7793      0.00000
    408       5.8378      0.00000
    409       5.8711      0.00000
    410       5.9309      0.00000
    411       5.9954      0.00000
    412       6.0337      0.00000
    413       6.1431      0.00000
    414       6.1556      0.00000
    415       6.1888      0.00000
    416       6.2251      0.00000
    417       6.2699      0.00000
    418       6.3543      0.00000
    419       6.3931      0.00000
    420       6.4348      0.00000
    421       6.4800      0.00000
    422       6.5619      0.00000
    423       6.5912      0.00000
    424       6.6457      0.00000
    425       6.6545      0.00000
    426       6.6844      0.00000
    427       6.8063      0.00000
    428       6.8529      0.00000
    429       6.8924      0.00000
    430       6.9222      0.00000
    431       6.9592      0.00000
    432       7.0098      0.00000
    433       7.0758      0.00000
    434       7.0980      0.00000
    435       7.1152      0.00000
    436       7.1362      0.00000
    437       7.1602      0.00000
    438       7.1934      0.00000
    439       7.2123      0.00000
    440       7.2881      0.00000
    441       7.3443      0.00000
    442       7.3571      0.00000
    443       7.4239      0.00000
    444       7.4554      0.00000
    445       7.4813      0.00000
    446       7.5248      0.00000
    447       7.5512      0.00000
    448       7.5979      0.00000
    449       7.6122      0.00000
    450       7.6541      0.00000
    451       7.6604      0.00000
    452       7.7113      0.00000
    453       7.7194      0.00000
    454       7.7409      0.00000
    455       7.7730      0.00000
    456       7.7888      0.00000
    457       7.8089      0.00000
    458       7.8196      0.00000
    459       7.8389      0.00000
    460       7.8849      0.00000
    461       7.9301      0.00000
    462       7.9665      0.00000
    463       7.9839      0.00000
    464       8.0179      0.00000
    465       8.0404      0.00000
    466       8.0556      0.00000
    467       8.0916      0.00000
    468       8.1194      0.00000
    469       8.1379      0.00000
    470       8.1828      0.00000
    471       8.2004      0.00000
    472       8.2307      0.00000
    473       8.2532      0.00000
    474       8.2799      0.00000
    475       8.3213      0.00000
    476       8.3623      0.00000
    477       8.3915      0.00000
    478       8.4085      0.00000
    479       8.4454      0.00000
    480       8.5011      0.00000
    481       8.5155      0.00000
    482       8.5600      0.00000
    483       8.5776      0.00000
    484       8.5998      0.00000
    485       8.6325      0.00000
    486       8.6509      0.00000
    487       8.6588      0.00000
    488       8.7187      0.00000
    489       8.7383      0.00000
    490       8.7537      0.00000
    491       8.7903      0.00000
    492       8.8042      0.00000
    493       8.8530      0.00000
    494       8.8999      0.00000
    495       8.9113      0.00000
    496       8.9308      0.00000
    497       8.9779      0.00000
    498       9.0127      0.00000
    499       9.0508      0.00000
    500       9.0679      0.00000
    501       9.0966      0.00000
    502       9.1297      0.00000
    503       9.1776      0.00000
    504       9.1801      0.00000
    505       9.1964      0.00000
    506       9.2296      0.00000
    507       9.2502      0.00000
    508       9.3112      0.00000
    509       9.3724      0.00000
    510       9.3832      0.00000
    511       9.4459      0.00000
    512       9.4641      0.00000
    513       9.5063      0.00000
    514       9.5220      0.00000
    515       9.5628      0.00000
    516       9.5800      0.00000
    517       9.6702      0.00000
    518       9.6761      0.00000
    519       9.7219      0.00000
    520       9.7802      0.00000
 Fermi energy:        -0.8948483069

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5750      1.00000
      2    -140.3377      1.00000
      3    -139.9172      1.00000
      4    -138.6909      1.00000
      5    -138.6473      1.00000
      6    -137.8585      1.00000
      7    -136.6463      1.00000
      8    -136.0633      1.00000
      9    -117.3284      1.00000
     10    -107.3881      1.00000
     11    -106.6858      1.00000
     12    -106.5825      1.00000
     13    -106.5345      1.00000
     14    -106.2515      1.00000
     15    -106.2201      1.00000
     16    -106.1637      1.00000
     17    -106.1394      1.00000
     18    -106.1155      1.00000
     19    -105.7324      1.00000
     20    -105.1797      1.00000
     21    -104.8790      1.00000
     22    -104.7984      1.00000
     23    -104.6551      1.00000
     24     -94.8654      1.00000
     25     -94.7970      1.00000
     26     -94.6955      1.00000
     27     -94.5617      1.00000
     28     -94.5568      1.00000
     29     -94.5530      1.00000
     30     -94.1595      1.00000
     31     -94.1321      1.00000
     32     -94.1115      1.00000
     33     -92.9662      1.00000
     34     -92.9278      1.00000
     35     -92.9017      1.00000
     36     -92.8490      1.00000
     37     -92.8430      1.00000
     38     -92.8119      1.00000
     39     -92.1550      1.00000
     40     -92.0373      1.00000
     41     -92.0300      1.00000
     42     -90.8718      1.00000
     43     -90.8618      1.00000
     44     -90.8482      1.00000
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    520       9.7922      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
-79.605  16.939 -16.820   0.048   0.125  -0.134   0.039   0.105
 16.939   3.716  -6.532  -0.010  -0.022   0.010  -0.008  -0.018
-16.820  -6.532  15.578   0.024   0.049  -0.036   0.025   0.042
  0.048  -0.010   0.024 -75.912  -0.338  -0.088 -66.145  -0.282
  0.125  -0.022   0.049  -0.338 -76.166   0.175  -0.282 -66.353
 -0.134   0.010  -0.036  -0.088   0.175 -76.410  -0.077   0.143
  0.039  -0.008   0.025 -66.145  -0.282  -0.077 -57.687  -0.236
  0.105  -0.018   0.042  -0.282 -66.353   0.143  -0.236 -57.858
 -0.117   0.006  -0.026  -0.077   0.143 -66.561  -0.067   0.117
  0.019  -0.010   0.042   6.841  -0.200  -0.024   3.547  -0.185
  0.060  -0.020   0.049  -0.200   6.666   0.123  -0.185   3.382
 -0.037   0.038  -0.036  -0.024   0.123   6.564  -0.019   0.113
 -0.096   0.009   0.017  -0.084   0.001   0.037  -0.077  -0.001
 -0.357   0.086  -0.075   0.067   0.022   0.001   0.056   0.019
 -0.001   0.010  -0.018  -0.014   0.080   0.043  -0.010   0.071
  0.183  -0.053   0.086   0.001  -0.099   0.098  -0.001  -0.090
 -0.264   0.060  -0.062  -0.010   0.015  -0.091  -0.010   0.011
  0.080   0.000   0.000   0.043  -0.010  -0.048   0.038  -0.007
  0.376  -0.050  -0.074  -0.053  -0.011  -0.010  -0.044  -0.009
  0.019  -0.007  -0.027   0.021  -0.044  -0.031   0.015  -0.039
 -0.196   0.041   0.021  -0.010   0.056  -0.103  -0.007   0.049
  0.264  -0.038  -0.024  -0.001  -0.025   0.067  -0.002  -0.019
 -0.060  -0.006  -0.025  -0.002   0.014   0.056   0.009   0.014
 -0.360  -0.030  -0.051   0.039   0.002   0.014   0.032  -0.001
 -0.033  -0.008   0.007  -0.027   0.013   0.017  -0.024   0.004
  0.192  -0.000   0.023   0.014  -0.013   0.103   0.014  -0.002
 -0.242  -0.009  -0.053   0.007   0.032  -0.040   0.009   0.030
 -0.008  -0.001   0.028  -0.015  -0.016  -0.004  -0.015  -0.013
 -0.008   0.001   0.028  -0.013  -0.014  -0.030  -0.008  -0.012
  0.006  -0.001  -0.021   0.009   0.003   0.000   0.006  -0.002
  0.012   0.001  -0.037   0.015   0.023   0.004   0.015   0.018
 -0.006   0.000   0.015   0.000   0.001  -0.016  -0.000   0.004
 -0.009  -0.001   0.030  -0.009  -0.026   0.007  -0.003  -0.023
  0.006   0.001  -0.017   0.019   0.008   0.005   0.016   0.006
  0.000   0.012  -0.005   0.139   0.087   0.012   0.114   0.074
  0.004   0.008   0.004   0.008   0.058   0.237   0.011   0.050
 -0.007  -0.008   0.007  -0.006   0.079   0.002  -0.008   0.059
 -0.009  -0.016   0.009  -0.137  -0.093   0.016  -0.111  -0.082
  0.011   0.005  -0.001   0.002  -0.089   0.096   0.001  -0.070
 -0.000   0.014  -0.013  -0.025   0.183  -0.089  -0.014   0.152
 -0.007  -0.010   0.006  -0.079  -0.040   0.028  -0.068  -0.034
 pseudopotential strength for first ion, spin component:           2
-79.558  16.753 -16.685   0.001   0.055  -0.127   0.001   0.048
 16.753   3.719  -6.573   0.011   0.008   0.008   0.012   0.010
-16.685  -6.573  15.556  -0.017  -0.010  -0.031  -0.007  -0.007
  0.001   0.011  -0.017 -75.501  -0.006  -0.014 -65.793   0.005
  0.055   0.008  -0.010  -0.006 -75.464   0.013   0.005 -65.755
 -0.127   0.008  -0.031  -0.014   0.013 -75.505  -0.008   0.011
  0.001   0.012  -0.007 -65.793   0.005  -0.008 -57.387   0.011
  0.048   0.010  -0.007   0.005 -65.755   0.011   0.011 -57.349
 -0.112   0.006  -0.014  -0.008   0.011 -65.790  -0.004   0.011
 -0.043  -0.019   0.053   7.138  -0.086  -0.050   3.798  -0.094
 -0.030  -0.032   0.063  -0.086   7.106  -0.018  -0.094   3.757
 -0.032   0.033  -0.022  -0.050  -0.018   7.071  -0.050  -0.016
 -0.011   0.023  -0.029  -0.100  -0.012  -0.037  -0.087  -0.010
  0.015   0.037  -0.037   0.043   0.007  -0.012   0.040   0.009
  0.028   0.001  -0.002   0.013   0.077   0.047   0.009   0.071
  0.005   0.014  -0.022  -0.012  -0.086  -0.018  -0.010  -0.077
  0.011   0.012  -0.008  -0.022  -0.030  -0.068  -0.020  -0.025
  0.039  -0.011  -0.026   0.064   0.008   0.046   0.057   0.007
  0.078  -0.033  -0.194  -0.018   0.012   0.008  -0.013   0.012
 -0.008  -0.004  -0.045  -0.014  -0.036  -0.036  -0.014  -0.029
 -0.008   0.006   0.067   0.008   0.045   0.039   0.007   0.042
  0.028  -0.015  -0.090   0.009   0.029   0.042   0.004   0.024
 -0.071  -0.022   0.034  -0.034  -0.002  -0.064  -0.024  -0.002
 -0.143  -0.049   0.080  -0.009  -0.029  -0.002  -0.015  -0.032
 -0.001  -0.006   0.007   0.023  -0.006   0.028   0.022  -0.014
 -0.013  -0.011  -0.000  -0.002  -0.005  -0.075  -0.002   0.002
 -0.056  -0.019   0.044   0.005  -0.033  -0.019   0.008  -0.029
 -0.001   0.003   0.000   0.028   0.047  -0.003   0.017   0.037
 -0.003   0.003   0.014   0.037   0.014   0.089   0.034   0.011
  0.005  -0.002  -0.017  -0.004   0.001  -0.001  -0.005  -0.006
  0.005  -0.003  -0.011  -0.040  -0.039  -0.021  -0.027  -0.033
 -0.006   0.001   0.019  -0.001  -0.008   0.071  -0.001   0.000
 -0.001   0.004  -0.001   0.027   0.057  -0.010   0.027   0.041
  0.003  -0.001  -0.006  -0.027  -0.019  -0.030  -0.022  -0.015
  0.010  -0.010   0.020  -0.066  -0.163   0.034  -0.062  -0.147
  0.012  -0.002  -0.013  -0.134  -0.026  -0.247  -0.123  -0.029
 -0.006  -0.001  -0.011   0.025   0.071  -0.003   0.023   0.056
 -0.018   0.005  -0.018   0.089   0.150   0.072   0.087   0.133
  0.011   0.007  -0.016  -0.003   0.022  -0.238  -0.002   0.016
  0.010  -0.013   0.033  -0.153  -0.171   0.037  -0.130  -0.157
 -0.011   0.000  -0.005   0.069   0.070   0.126   0.067   0.062
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.010   0.005  -0.000   0.000  -0.004   0.000   0.000   0.004  -0.000  -0.001   0.001  -0.000  -0.002  -0.000   0.001
 -0.010   1.165   0.002   0.209   0.164  -0.183  -0.226  -0.177   0.201   0.006   0.005  -0.008  -0.076  -0.209  -0.042  -0.034
  0.005   0.002   0.000  -0.000  -0.001   0.004  -0.000   0.000  -0.003  -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
 -0.000   0.209  -0.000   2.977   0.959  -0.159  -1.039  -1.029   0.176   0.031   0.027  -0.005  -0.172   0.065   0.010  -0.009
  0.000   0.164  -0.001   0.959   4.095  -0.796  -1.029  -2.243   0.862   0.027   0.063  -0.024  -0.030   0.088   0.179  -0.180
 -0.004  -0.183   0.004  -0.159  -0.796   4.062   0.176   0.862  -2.205  -0.005  -0.024   0.064   0.112   0.005   0.002   0.171
  0.000  -0.226  -0.000  -1.039  -1.029   0.176   1.106   1.103  -0.194  -0.029  -0.029   0.005   0.188  -0.071  -0.012   0.011
  0.000  -0.177   0.000  -1.029  -2.243   0.862   1.103   2.402  -0.933  -0.029  -0.063   0.025   0.033  -0.096  -0.196   0.197
  0.004   0.201  -0.003   0.176   0.862  -2.205  -0.194  -0.933   2.358   0.005   0.025  -0.064  -0.121  -0.005  -0.002  -0.185
 -0.000   0.006  -0.000   0.031   0.027  -0.005  -0.029  -0.029   0.005   0.001   0.001  -0.000  -0.005   0.001   0.001  -0.001
 -0.001   0.005  -0.000   0.027   0.063  -0.024  -0.029  -0.063   0.025   0.001   0.002  -0.001  -0.002   0.003   0.006  -0.006
  0.001  -0.008   0.000  -0.005  -0.024   0.064   0.005   0.025  -0.064  -0.000  -0.001   0.002   0.002  -0.000  -0.001   0.003
 -0.000  -0.076  -0.001  -0.172  -0.030   0.112   0.188   0.033  -0.121  -0.005  -0.002   0.002   1.856  -0.015   0.029  -0.224
 -0.002  -0.209   0.001   0.065   0.088   0.005  -0.071  -0.096  -0.005   0.001   0.003  -0.000  -0.015   1.987  -0.007  -0.027
 -0.000  -0.042   0.001   0.010   0.179   0.002  -0.012  -0.196  -0.002   0.001   0.006  -0.001   0.029  -0.007   1.998   0.067
  0.001  -0.034  -0.001  -0.009  -0.180   0.171   0.011   0.197  -0.185  -0.001  -0.006   0.003  -0.224  -0.027   0.067   1.675
 -0.001  -0.070   0.001  -0.082  -0.040  -0.111   0.089   0.044   0.121  -0.002  -0.002  -0.003   0.031  -0.001  -0.007   0.062
 -0.001  -0.016   0.000   0.062   0.036   0.074  -0.067  -0.040  -0.081   0.002   0.001   0.002  -0.023  -0.007  -0.001   0.026
 -0.002   0.085   0.000  -0.013  -0.035   0.030   0.015   0.038  -0.033  -0.000  -0.001   0.001  -0.007  -0.036   0.002  -0.007
 -0.000   0.028   0.000  -0.040  -0.090   0.005   0.043   0.098  -0.005  -0.001  -0.003   0.000  -0.001   0.003  -0.042  -0.015
  0.000  -0.068  -0.000   0.038   0.065   0.093  -0.041  -0.070  -0.102   0.001   0.002   0.003   0.025  -0.008  -0.015  -0.002
 -0.001   0.041   0.000   0.034   0.047   0.001  -0.038  -0.051  -0.001   0.001   0.001  -0.000  -0.004   0.007   0.004  -0.012
 -0.000  -0.002   0.000   0.008   0.005   0.008  -0.008  -0.006  -0.010   0.000   0.000   0.000   0.005  -0.001  -0.000   0.003
  0.000   0.010   0.000  -0.002  -0.005   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.004   0.001  -0.001
  0.000   0.003   0.000  -0.005  -0.011   0.000   0.005   0.011  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.004  -0.002
 -0.000  -0.007  -0.000   0.005   0.009   0.010  -0.006  -0.010  -0.011   0.000   0.000   0.000   0.003  -0.001  -0.002   0.009
  0.000   0.005   0.000   0.004   0.005   0.001  -0.004  -0.006  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.002
  0.001  -0.021  -0.000  -0.039  -0.040  -0.001   0.032   0.041  -0.001  -0.001  -0.001   0.000   0.005  -0.004   0.002  -0.000
  0.001  -0.014  -0.000   0.020   0.044  -0.099  -0.018  -0.051   0.091   0.000   0.001  -0.002  -0.010   0.006   0.000  -0.010
 -0.001   0.015   0.000  -0.034  -0.076   0.024   0.034   0.069  -0.026  -0.001  -0.002   0.001  -0.000  -0.002  -0.004   0.001
 -0.002   0.027   0.000   0.034   0.010  -0.001  -0.025  -0.011  -0.001   0.001   0.000  -0.000  -0.003   0.006  -0.006  -0.004
  0.001  -0.007  -0.000   0.027   0.075  -0.052  -0.029  -0.074   0.053   0.001   0.002  -0.001   0.002   0.000   0.010  -0.005
  0.001  -0.025  -0.000   0.004  -0.044   0.028   0.005   0.037  -0.025  -0.000  -0.001   0.001  -0.001   0.002  -0.001   0.008
 -0.001   0.009   0.000   0.001  -0.001  -0.011   0.002   0.002   0.006  -0.000  -0.000  -0.000   0.004  -0.002   0.000  -0.001
  0.000  -0.001  -0.000  -0.006  -0.003  -0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.011  -0.001  -0.003   0.006   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 -0.000   0.001   0.000  -0.003  -0.010   0.002   0.002   0.004  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.001   0.000   0.006   0.001  -0.001  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
  0.000  -0.000  -0.000   0.002   0.007  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.001   0.000   0.004  -0.006   0.004   0.000   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000
 -0.000   0.001  -0.000   0.002   0.000  -0.003  -0.000  -0.000   0.001   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   0.001  -0.001  -0.002  -0.001   0.002   0.002   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001   0.091  -0.001  -0.058  -0.039  -0.202   0.065   0.045   0.220  -0.002  -0.001  -0.007   0.125   0.033  -0.026   0.181
  0.001  -0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.001  -0.058  -0.000   0.009  -0.003   0.061  -0.005   0.005  -0.069   0.001   0.000   0.002  -0.049  -0.016   0.026  -0.053
 -0.002  -0.039  -0.000  -0.003  -0.002   0.029   0.005   0.009  -0.037   0.000   0.001   0.000  -0.014  -0.009  -0.001  -0.016
 -0.001  -0.202   0.001   0.061   0.029   0.370  -0.068  -0.037  -0.393   0.002   0.000   0.013  -0.243  -0.052   0.052  -0.357
  0.002   0.065  -0.000  -0.005   0.005  -0.068   0.002  -0.006   0.077  -0.000  -0.000  -0.002   0.054   0.018  -0.028   0.057
  0.002   0.045  -0.000   0.005   0.009  -0.037  -0.006  -0.018   0.046  -0.000  -0.000  -0.001   0.015   0.009   0.002   0.017
  0.001   0.220  -0.001  -0.069  -0.037  -0.393   0.077   0.046   0.417  -0.002  -0.001  -0.013   0.265   0.057  -0.056   0.389
 -0.000  -0.002   0.000   0.001   0.000   0.002  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.007   0.000   0.002   0.000   0.013  -0.002  -0.001  -0.013   0.000   0.000   0.000  -0.009  -0.002   0.002  -0.013
  0.001   0.125  -0.001  -0.049  -0.014  -0.243   0.054   0.015   0.265  -0.002  -0.000  -0.009   0.148   0.034  -0.029   0.220
  0.000   0.033  -0.000  -0.016  -0.009  -0.052   0.018   0.009   0.057  -0.001  -0.000  -0.002   0.034   0.010  -0.007   0.049
 -0.000  -0.026   0.000   0.026  -0.001   0.052  -0.028   0.002  -0.056   0.001  -0.000   0.002  -0.029  -0.007   0.007  -0.046
  0.001   0.181  -0.001  -0.053  -0.016  -0.357   0.057   0.017   0.389  -0.002  -0.000  -0.013   0.220   0.049  -0.046   0.328
 -0.000  -0.027   0.000   0.007  -0.020   0.050  -0.007   0.022  -0.054   0.000  -0.001   0.002  -0.038  -0.006   0.010  -0.058
  0.000  -0.016   0.000   0.006   0.003   0.030  -0.007  -0.004  -0.032   0.000   0.000   0.001  -0.027  -0.005   0.002  -0.036
 -0.001  -0.002  -0.000   0.000  -0.001   0.006   0.000   0.001  -0.006  -0.000  -0.000   0.000  -0.004  -0.006   0.002  -0.005
 -0.000   0.003  -0.000  -0.002  -0.002  -0.005   0.002   0.002   0.005  -0.000  -0.000  -0.000   0.003   0.003  -0.004   0.009
  0.001  -0.025   0.000   0.010   0.006   0.048  -0.010  -0.006  -0.050   0.000   0.000   0.002  -0.036  -0.007   0.008  -0.058
 -0.001   0.007  -0.000  -0.002  -0.000  -0.012   0.002   0.001   0.013  -0.000   0.000  -0.000   0.007  -0.001  -0.003   0.013
 -0.000  -0.002   0.000   0.000  -0.000   0.002  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.001  -0.001   0.001  -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  -0.001   0.001  -0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.001   0.000
 -0.001  -0.002   0.000   0.000  -0.000   0.003  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.002  -0.001   0.000  -0.002
  0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.002   0.004   0.000  -0.003   0.000  -0.004  -0.000  -0.002   0.006  -0.000   0.000  -0.000   0.005   0.004  -0.004   0.005
  0.002   0.005  -0.000   0.001  -0.002  -0.010   0.003   0.003   0.007  -0.000  -0.000  -0.000   0.013   0.004  -0.001   0.014
 -0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.002   0.002   0.003  -0.001
 -0.002  -0.002  -0.000   0.001  -0.000  -0.001   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.003  -0.003   0.003  -0.004
 -0.000  -0.001   0.000  -0.001   0.002   0.002   0.001   0.003  -0.004  -0.000  -0.000   0.000  -0.003   0.001   0.001   0.006
  0.002   0.002   0.000   0.002  -0.001   0.002  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.000  -0.000  -0.002   0.000  -0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.005  -0.001   0.002   0.001
  0.001  -0.000   0.000  -0.002  -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  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001   0.000
 -0.001   0.000  -0.000   0.002   0.002  -0.001   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   0.002  -0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.001  -0.000   0.000  -0.000  -0.003   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   0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.001


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


    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.2682: real time      0.2689
    STRESS:  cpu time      2.9365: real time      2.9443
    FORCOR:  cpu time      0.4092: real time      0.4104
    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  1008.23138  1008.23138  1008.23138
  Ewald    -780.27189 -1968.58664 -4049.66928 -1964.86380   -17.16614 -3457.75047
  Hartree 22247.60805 21357.68750 19292.84190 -1842.64952  -142.12629 -3187.71085
  E(xc)   -4573.75252 -4573.43014 -4573.15944    -0.48868    -0.16851    -0.25961
  Local  -36877.42999-34803.55130-30629.78188  3830.89244   173.96745  6640.08803
  n-local   475.08449   455.01979   453.01272     0.07077     5.43282    -1.31675
  augment  3751.49650  3755.76653  3750.53883    -4.04069    -6.26557     2.99789
  Kinetic 14748.51628 14769.71083 14747.77782   -19.08452   -14.09313     3.68074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.51771     0.84795    -0.20796    -0.16401    -0.41936    -0.27102
  in kB      -0.36534     0.59839    -0.14676    -0.11574    -0.29594    -0.19126
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2270.35
      direct lattice vectors                 reciprocal lattice vectors
    13.813649515  0.074826017  0.132753207     0.072171155  0.041957313 -0.000651852
    -6.839528022 11.763668668 -0.068586748    -0.000460160  0.084740641  0.000118193
     0.136669166 -0.018685295 13.928908111    -0.000690112  0.000017382  0.071799931

  length of vectors
    13.814490047 13.607635660 13.929591120     0.083483631  0.084741973  0.071803250


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.760E+03 -.300E+03 -.137E+03   0.761E+03 0.295E+03 0.133E+03   -.132E+01 0.521E+01 0.402E+01
   0.200E+03 -.570E+02 0.288E+03   -.199E+03 0.611E+02 -.282E+03   -.107E+01 -.421E+01 -.620E+01
   -.313E+02 -.314E+03 -.222E+03   0.334E+02 0.323E+03 0.229E+03   -.222E+01 -.881E+01 -.662E+01
   -.251E+03 0.243E+03 0.624E+03   0.260E+03 -.250E+03 -.647E+03   -.808E+01 0.674E+01 0.225E+02
   0.219E+03 0.219E+03 -.172E+03   -.219E+03 -.219E+03 0.172E+03   0.405E+00 -.416E+00 0.868E-01
   -.210E+02 -.254E+03 -.272E+03   0.185E+02 0.254E+03 0.273E+03   0.249E+01 -.346E-01 -.619E+00
   0.273E+03 0.885E+02 -.152E+03   -.264E+03 -.979E+02 0.149E+03   -.869E+01 0.939E+01 0.372E+01
   0.391E+02 0.228E+03 0.399E+03   -.487E+02 -.222E+03 -.393E+03   0.959E+01 -.655E+01 -.572E+01
   -.437E+02 0.340E+03 0.238E+03   0.433E+02 -.340E+03 -.236E+03   0.424E+00 -.324E+00 -.174E+01
   -.195E+03 -.174E+03 0.139E+03   0.194E+03 0.166E+03 -.141E+03   0.431E+00 0.860E+01 0.168E+01
   -.538E+01 0.270E+03 0.238E+03   0.137E+02 -.276E+03 -.235E+03   -.832E+01 0.547E+01 -.290E+01
   -.282E+03 0.470E+02 -.286E+03   0.282E+03 -.509E+02 0.279E+03   0.735E+00 0.390E+01 0.755E+01
   -.237E+02 -.260E+03 -.168E+03   0.194E+02 0.257E+03 0.171E+03   0.427E+01 0.317E+01 -.274E+01
   -.399E+02 0.225E+03 0.233E+03   0.369E+02 -.224E+03 -.232E+03   0.305E+01 -.141E+01 -.101E+01
   -.198E+03 -.287E+03 0.210E+03   0.198E+03 0.283E+03 -.213E+03   0.275E+00 0.404E+01 0.242E+01
   0.745E+02 0.220E+03 0.315E+03   -.725E+02 -.224E+03 -.316E+03   -.201E+01 0.429E+01 0.235E+00
   -.199E+03 0.843E+02 -.214E+03   0.199E+03 -.832E+02 0.216E+03   0.389E+00 -.111E+01 -.249E+01
   -.246E+03 -.728E+02 -.306E+03   0.244E+03 0.733E+02 0.301E+03   0.152E+01 -.464E+00 0.515E+01
   0.358E+03 -.595E+02 0.216E+03   -.360E+03 0.630E+02 -.205E+03   0.147E+01 -.349E+01 -.107E+02
   0.207E+03 -.332E+02 0.138E+03   -.206E+03 0.381E+02 -.142E+03   -.124E+01 -.494E+01 0.443E+01
   -.797E+01 -.260E+03 -.174E+03   -.225E+01 0.259E+03 0.181E+03   0.103E+02 0.152E+01 -.685E+01
   0.168E+03 0.198E+03 -.168E+03   -.171E+03 -.190E+03 0.171E+03   0.305E+01 -.845E+01 -.340E+01
   0.235E+01 -.272E+03 -.281E+03   0.480E+00 0.271E+03 0.276E+03   -.281E+01 0.488E+00 0.486E+01
   0.116E+03 0.244E+02 -.635E+02   -.116E+03 -.194E+02 0.633E+02   -.119E-01 -.532E+01 0.262E+00
   0.118E+03 0.677E+02 -.924E+02   -.117E+03 -.709E+02 0.900E+02   -.120E+01 0.325E+01 0.253E+01
   -.108E+03 -.115E+03 -.930E+02   0.104E+03 0.122E+03 0.977E+02   0.461E+01 -.728E+01 -.468E+01
   0.889E+02 -.799E+02 0.109E+03   -.893E+02 0.797E+02 -.107E+03   0.453E+00 0.230E+00 -.298E+01
   0.968E+02 -.755E+02 0.117E+03   -.964E+02 0.763E+02 -.121E+03   -.302E+00 -.953E+00 0.461E+01
   -.531E+02 0.659E+02 -.128E+03   0.547E+02 -.650E+02 0.127E+03   -.168E+01 -.803E+00 0.136E+01
   -.118E+03 0.725E+02 -.104E+03   0.118E+03 -.700E+02 0.102E+03   -.289E+00 -.242E+01 0.161E+01
   -.616E+02 0.905E+02 -.115E+03   0.615E+02 -.914E+02 0.113E+03   0.122E+00 0.914E+00 0.205E+01
   0.116E+03 0.141E+03 0.654E+02   -.117E+03 -.136E+03 -.657E+02   0.566E+00 -.554E+01 0.154E+00
   -.615E+02 -.337E+02 -.472E+02   0.572E+02 0.326E+02 0.514E+02   0.454E+01 0.122E+01 -.388E+01
   -.136E+03 -.367E+02 0.787E+02   0.141E+03 0.350E+02 -.780E+02   -.538E+01 0.182E+01 -.577E+00
   -.114E+03 -.506E+02 0.777E+02   0.115E+03 0.522E+02 -.785E+02   -.710E+00 -.163E+01 0.856E+00
   0.574E+02 -.716E+02 0.114E+03   -.566E+02 0.660E+02 -.119E+03   -.101E+01 0.609E+01 0.552E+01
   0.883E+02 0.496E+02 -.195E+02   -.862E+02 -.505E+02 0.234E+02   -.243E+01 0.104E+01 -.407E+01
   -.119E+03 0.200E+03 -.148E+03   0.154E+03 -.202E+03 0.153E+03   -.353E+02 0.191E+01 -.525E+01
   -.190E+03 0.223E+03 -.102E+03   0.206E+03 -.240E+03 0.981E+02   -.166E+02 0.167E+02 0.407E+01
   0.741E+02 -.140E+03 -.290E+03   -.549E+02 0.148E+03 0.315E+03   -.193E+02 -.816E+01 -.253E+02
   -.846E+02 -.144E+03 0.333E+03   0.107E+03 0.138E+03 -.356E+03   -.222E+02 0.533E+01 0.230E+02
   0.298E+03 -.199E+02 0.355E+03   -.294E+03 0.526E+02 -.384E+03   -.357E+01 -.327E+02 0.290E+02
   0.448E+02 -.137E+03 -.354E+03   -.250E+02 0.149E+03 0.381E+03   -.197E+02 -.119E+02 -.271E+02
   -.123E+03 -.113E+03 0.272E+03   0.153E+03 0.936E+02 -.282E+03   -.302E+02 0.193E+02 0.101E+02
   -.120E+03 -.213E+03 -.231E+03   0.134E+03 0.229E+03 0.238E+03   -.132E+02 -.159E+02 -.670E+01
   0.183E+03 -.209E+03 0.135E+03   -.201E+03 0.225E+03 -.134E+03   0.182E+02 -.161E+02 -.916E+00
   0.143E+03 -.238E+03 0.658E+02   -.155E+03 0.256E+03 -.572E+02   0.118E+02 -.185E+02 -.864E+01
   -.261E+03 -.461E+02 -.117E+03   0.281E+03 0.340E+02 0.115E+03   -.202E+02 0.122E+02 0.243E+01
   -.613E+02 -.159E+03 0.343E+03   0.842E+02 0.150E+03 -.366E+03   -.229E+02 0.881E+01 0.237E+02
   0.928E+02 0.114E+03 -.337E+03   -.109E+03 -.102E+03 0.364E+03   0.162E+02 -.125E+02 -.275E+02
   0.256E+02 0.153E+03 0.161E+03   -.556E+02 -.167E+03 -.173E+03   0.300E+02 0.141E+02 0.123E+02
   0.508E+02 0.129E+03 -.347E+03   -.724E+02 -.122E+03 0.373E+03   0.217E+02 -.617E+01 -.259E+02
   -.195E+03 0.159E+03 0.289E+03   0.190E+03 -.174E+03 -.310E+03   0.419E+01 0.151E+02 0.208E+02
   0.101E+03 0.138E+03 -.309E+03   -.123E+03 -.128E+03 0.328E+03   0.223E+02 -.914E+01 -.192E+02
   -.653E+02 0.160E+03 0.307E+03   0.453E+02 -.172E+03 -.331E+03   0.201E+02 0.127E+02 0.240E+02
   0.125E+02 -.261E+03 0.139E+02   -.247E+02 0.269E+03 -.109E+02   0.124E+02 -.799E+01 -.311E+01
   -.833E+02 -.176E+03 -.171E+03   0.815E+02 0.181E+03 0.184E+03   0.176E+01 -.537E+01 -.120E+02
   0.390E+03 -.472E+02 0.220E+03   -.420E+03 0.328E+02 -.231E+03   0.298E+02 0.144E+02 0.110E+02
   -.127E+03 0.354E+03 -.191E+02   0.152E+03 -.370E+03 0.329E+02   -.260E+02 0.161E+02 -.138E+02
   -.484E+02 -.106E+03 -.215E+03   0.488E+02 0.105E+03 0.215E+03   -.436E+00 0.235E+00 -.176E+00
   0.345E+03 0.749E+02 0.143E+03   -.367E+03 -.103E+03 -.146E+03   0.221E+02 0.277E+02 0.310E+01
   -.195E+03 0.264E+03 0.110E+03   0.230E+03 -.273E+03 -.114E+03   -.351E+02 0.913E+01 0.410E+01
   0.424E+03 0.298E+02 -.128E+03   -.447E+03 -.309E+02 0.141E+03   0.230E+02 0.124E+01 -.125E+02
   0.228E+01 0.384E+03 -.122E+03   0.155E+02 -.400E+03 0.146E+03   -.179E+02 0.161E+02 -.245E+02
   0.705E+02 -.362E+03 0.578E+02   -.925E+02 0.376E+03 -.761E+02   0.220E+02 -.148E+02 0.184E+02
   -.372E+03 0.810E+02 -.840E+01   0.398E+03 -.658E+02 -.588E+01   -.256E+02 -.152E+02 0.143E+02
   0.155E+03 -.342E+03 -.159E+01   -.186E+03 0.358E+03 -.885E+01   0.308E+02 -.156E+02 0.105E+02
   0.552E+02 -.347E+03 0.104E+03   -.804E+02 0.362E+03 -.126E+03   0.254E+02 -.157E+02 0.223E+02
   -.313E+03 -.937E+02 -.219E+03   0.333E+03 0.125E+03 0.227E+03   -.195E+02 -.311E+02 -.848E+01
   -.260E+03 -.974E+02 -.163E+03   0.273E+03 0.117E+03 0.157E+03   -.123E+02 -.193E+02 0.648E+01
   0.311E+03 0.341E+03 -.193E+03   -.316E+03 -.373E+03 0.205E+03   0.508E+01 0.320E+02 -.118E+02
   0.621E+02 0.201E+03 0.113E+03   -.608E+02 -.205E+03 -.121E+03   -.144E+01 0.455E+01 0.871E+01
   0.439E+02 0.127E+03 0.220E+03   -.629E+02 -.117E+03 -.221E+03   0.191E+02 -.103E+02 0.107E+01
   -.980E+02 -.245E+03 -.402E+03   0.108E+03 0.254E+03 0.424E+03   -.101E+02 -.893E+01 -.214E+02
   -.711E+02 -.301E+03 -.361E+03   0.740E+02 0.316E+03 0.378E+03   -.297E+01 -.145E+02 -.171E+02
   0.187E+03 0.140E+03 -.315E+03   -.215E+03 -.125E+03 0.339E+03   0.271E+02 -.153E+02 -.242E+02
   0.821E+01 0.210E+03 0.316E+03   -.288E+02 -.221E+03 -.341E+03   0.207E+02 0.116E+02 0.249E+02
   -.699E+02 0.151E+03 0.553E+02   0.850E+02 -.193E+03 -.576E+02   -.151E+02 0.420E+02 0.245E+01
   0.867E+02 0.247E+03 -.374E+03   -.988E+02 -.247E+03 0.407E+03   0.122E+02 -.108E+00 -.328E+02
   0.483E+02 0.328E+03 0.358E+03   -.523E+02 -.342E+03 -.375E+03   0.398E+01 0.145E+02 0.169E+02
   0.236E+03 -.991E+01 -.235E+03   -.243E+03 -.138E+02 0.260E+03   0.721E+01 0.237E+02 -.254E+02
   -.147E+03 -.118E+03 0.317E+03   0.167E+03 0.950E+02 -.339E+03   -.201E+02 0.224E+02 0.214E+02
   -.152E+03 -.167E+03 0.368E+03   0.172E+03 0.158E+03 -.398E+03   -.198E+02 0.896E+01 0.300E+02
   -.306E+02 -.164E+03 -.361E+03   0.500E+02 0.168E+03 0.386E+03   -.195E+02 -.403E+01 -.249E+02
   0.127E+03 0.257E+03 0.502E+03   -.136E+03 -.270E+03 -.527E+03   0.943E+01 0.133E+02 0.256E+02
   0.242E+03 -.310E+02 0.292E+03   -.241E+03 0.544E+02 -.307E+03   -.138E+01 -.235E+02 0.157E+02
   -.140E+03 0.287E+02 -.374E+03   0.137E+03 -.478E+02 0.399E+03   0.287E+01 0.192E+02 -.251E+02
   0.221E+03 -.353E+02 0.233E+03   -.218E+03 0.620E+02 -.236E+03   -.292E+01 -.267E+02 0.323E+01
   0.175E+03 0.919E+02 0.328E+03   -.172E+03 -.802E+02 -.345E+03   -.286E+01 -.119E+02 0.175E+02
   -.180E+03 0.282E+02 -.315E+03   0.173E+03 -.532E+02 0.330E+03   0.743E+01 0.251E+02 -.149E+02
   -.309E+03 0.503E+02 -.277E+03   0.313E+03 -.743E+02 0.287E+03   -.475E+01 0.239E+02 -.105E+02
   0.167E+03 -.386E+03 -.106E+02   -.175E+03 0.406E+03 0.143E+02   0.774E+01 -.202E+02 -.333E+01
   0.196E+03 -.438E+03 0.425E+02   -.202E+03 0.462E+03 -.448E+02   0.557E+01 -.245E+02 0.226E+01
   0.830E+02 0.181E+03 -.466E+02   -.799E+02 -.186E+03 0.239E+02   -.322E+01 0.494E+01 0.227E+02
   0.188E+02 -.161E+03 -.147E+03   -.322E+02 0.174E+03 0.119E+03   0.134E+02 -.131E+02 0.285E+02
   0.939E+02 0.113E+03 -.512E+02   -.907E+02 -.106E+03 0.248E+02   -.315E+01 -.784E+01 0.265E+02
   0.323E+03 0.316E+03 0.978E+02   -.342E+03 -.328E+03 -.110E+03   0.182E+02 0.123E+02 0.117E+02
   -.321E+03 -.658E+02 -.465E+02   0.343E+03 0.770E+02 0.234E+02   -.217E+02 -.112E+02 0.232E+02
   -.358E+03 -.120E+03 -.272E+02   0.375E+03 0.135E+03 0.291E+01   -.169E+02 -.147E+02 0.244E+02
   -.367E+01 -.313E+03 -.778E+02   0.173E+01 0.335E+03 0.588E+02   0.192E+01 -.228E+02 0.191E+02
   0.306E+03 0.830E+02 0.392E+02   -.321E+03 -.963E+02 -.133E+02   0.151E+02 0.133E+02 -.261E+02
   -.212E+02 0.196E+03 0.221E+02   0.219E+02 -.197E+03 0.153E+01   -.665E+00 0.542E+00 -.236E+02
   0.361E+03 0.125E+03 0.155E+03   -.382E+03 -.142E+03 -.149E+03   0.207E+02 0.168E+02 -.605E+01
   0.307E+03 -.157E+02 0.552E+02   -.338E+03 0.142E+02 -.594E+02   0.315E+02 0.139E+01 0.434E+01
   -.268E+03 0.456E+03 -.971E+02   0.279E+03 -.479E+03 0.105E+03   -.114E+02 0.234E+02 -.827E+01
   -.991E+02 0.383E+03 0.222E+02   0.103E+03 -.406E+03 -.168E+02   -.422E+01 0.233E+02 -.533E+01
   -.225E+03 -.225E+03 0.402E+02   0.246E+03 0.237E+03 -.130E+02   -.210E+02 -.125E+02 -.278E+02
   -.180E+03 -.247E+03 0.578E+02   0.184E+03 0.261E+03 -.348E+02   -.369E+01 -.143E+02 -.230E+02
   -.597E+02 -.120E+03 0.598E+02   0.565E+02 0.111E+03 -.404E+02   0.320E+01 0.932E+01 -.195E+02
 -----------------------------------------------------------------------------------------------
   -.171E+02 -.278E+02 -.513E+01   -.103E-11 -.109E-11 0.462E-12   0.170E+02 0.281E+02 0.565E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87418      7.25583      7.93082        -0.002282     -0.098150      0.019778
     -1.20306      2.69619     12.28792         0.019526     -0.069559     -0.247517
     12.20667      2.84001      1.56713        -0.131219      0.089491      0.000088
      2.59281     10.10547      5.39884         0.444024      0.175073     -0.170428
      4.01567      3.79618      6.27964        -0.124463     -0.076177     -0.021786
     -1.25178     10.52718     10.82714         0.034914      0.018532     -0.038366
      5.11810      9.23688      1.60108         0.076290     -0.036551     -0.011886
      8.30406      1.39699      3.06502        -0.049920      0.027154     -0.131190
      8.66065      9.02273     12.70502         0.049915      0.008535     -0.078931
     -3.70510     11.59276     12.65911         0.072063      0.034914     -0.025276
      5.58617      8.96736     12.47160        -0.031874      0.039402     -0.070136
      8.30989      9.20795      1.72886         0.010167     -0.003262     -0.008636
      1.46728      2.75123      1.69262         0.012053     -0.020983     -0.041270
     -1.24063      5.22652      7.56499         0.036777     -0.048820     -0.059960
      9.75252      4.13866      3.26025        -0.026751      0.021707      0.065784
      5.36539      1.42063      3.01016         0.049024     -0.056419      0.048114
      1.75823      5.25565     10.88323         0.011617      0.002117      0.155680
      8.57466      1.31780      6.01652        -0.018181      0.071422     -0.022255
     -1.47779     10.54725      7.82500        -0.074380      0.075985      0.075743
      5.21999      6.86247      3.43381         0.007510     -0.000426      0.030869
      1.82854     10.58423     10.86928         0.066700      0.030319      0.036910
     -2.70992      7.86562     10.71287         0.133101      0.038311     -0.062078
      8.49467      6.42857      6.49234         0.014925     -0.031682      0.009758
     -1.29636      5.19579     10.79376         0.067949     -0.120426     -0.057429
      5.61807      1.34891      6.23765        -0.099503     -0.089327      0.026933
      5.42013      6.54302      6.58019         0.068934     -0.064384      0.051499
     -2.90023      7.76310      7.57434         0.029138     -0.040754      0.077573
      3.73890      4.01458      3.25093         0.046881     -0.048293     -0.061951
      3.23033      7.92086     10.90048         0.038737      0.218760      0.126831
     10.22317      3.95786      6.32651         0.075222      0.156123     -0.034079
      2.96737      0.07549      1.87407        -0.025292     -0.014970      0.047277
      1.81096      5.17864      7.63150        -0.039442     -0.150356     -0.122477
      1.68686     10.30469      7.70647         0.035301      0.085717      0.364485
      1.85574      2.62770     12.41149        -0.165688      0.052244      0.074735
      8.22536      6.65520      3.29515         0.051232      0.120981      0.017958
     11.08031      0.06354     12.31106        -0.174067      0.293426     -0.094795
     10.72689      0.24743      1.39555        -0.169156      0.140619     -0.070028
     11.94476      1.15367      1.53072         0.044300      0.014083     -0.020547
     -1.33901      8.91077     10.62240        -0.034461      0.005385     -0.016198
      0.09668      5.36506     11.38868        -0.021215      0.020619      0.084205
     -1.83234      6.77686      7.03830        -0.065689     -0.030218     -0.011839
      2.44512      6.40448      7.00911         0.012649      0.067669     -0.102944
      7.03300      1.59452      6.78405         0.082113     -0.003915     -0.005704
      5.20480     10.71183     12.08300         0.113916     -0.115088     -0.027516
      6.62819      9.67245      1.83507        -0.071920      0.006022      0.021082
     -5.07326     10.57661     12.66871         0.011088     -0.017992      0.006235
      8.51358      2.93516      3.42094        -0.030096      0.028528     -0.000449
      5.12529      4.96646      6.37205         0.007786      0.019874      0.024938
      4.72787      3.02975      2.64603        -0.022381      0.027431     -0.016147
      2.43243      9.08492     11.51066         0.023123     -0.058039     -0.056752
      0.23341     10.07617      7.48039        -0.115276     -0.000240      0.095362
      9.17883      4.87437      6.98420        -0.020711      0.002189     -0.022351
      0.34940      2.39329     11.96066         0.030478     -0.006697     -0.006757
      1.97627      1.19670      2.24451        -0.005968      0.003603      0.016286
      6.78631      6.44696      2.79544        -0.016577     -0.020870      0.017067
     10.98466      3.50791      2.27225         0.132960     -0.048263     -0.124406
     -2.29772     11.08715     11.87569        -0.075425      0.018606      0.110957
     -1.81833      3.78381     11.25558         0.034829      0.001098     -0.001234
     11.55475      4.03432      7.07333        -0.057833     -0.038087      0.001769
      6.71173      3.04883      9.86565        -0.011868     -0.011013     -0.033929
     -1.76368     11.76975      6.58317         0.032344      0.049741     -0.094340
      4.69398      8.03126     11.28199        -0.087823     -0.067539      0.056869
      4.53100      8.23644      2.70620        -0.022658      0.054133     -0.016629
      4.18409      0.18943      2.80832        -0.040850      0.020686      0.001928
     -4.20212      7.60731      6.78010        -0.088700     -0.073332     -0.002009
      2.36742      3.80918     11.60582         0.106205      0.011372     -0.023674
      2.39898      3.96331      2.55871        -0.036502     -0.012382      0.006182
      9.85546      0.04168     11.44164         0.042427     -0.041273      0.008429
      8.67616      8.07848      3.05239        -0.034667     -0.066261      0.040175
      2.20654     11.42346      6.63292         0.019725      0.176177      0.085419
      2.71242      3.94301      7.23168        -0.082422      0.068682     -0.001486
     -4.05729      8.37612     11.55412        -0.123035      0.060225      0.113611
      9.49077      0.86376      2.00724         0.061165     -0.040832     -0.068833
     -0.18655      2.98232      2.06697         0.062497      0.001625      0.031936
      0.25328     10.93781     11.27943        -0.023638     -0.000568     -0.110289
     -2.24636      6.23183     11.29448        -0.053758      0.135214      0.025452
      0.42099      4.94090      7.06494         0.060535     -0.011653     -0.032499
      2.45416      9.20471      6.86184         0.111057     -0.252890      0.113090
      4.69498      2.44296      6.86433         0.051379     -0.008376     -0.030630
      7.19549      8.62577     12.16688        -0.032462     -0.001841     -0.001293
      4.15648     10.65526      1.90902         0.040956     -0.108001      0.061255
      2.61840      1.40280     12.04434         0.118923     -0.176241     -0.001645
      9.15061      5.64170      2.62492        -0.018888     -0.015572     -0.034728
      6.85219      6.60055      7.13400        -0.075412      0.003776      0.016265
      6.91490      1.06715      2.36907         0.103091      0.051349      0.033579
     -2.39898      9.18015      7.33269        -0.049112      0.030641     -0.028625
      2.66559      6.60183     11.42992         0.053128      0.044669      0.042155
      4.25085      5.42544      3.26239        -0.012052      0.022962      0.044307
     11.78397      1.41052     12.06614        -0.008591     -0.116822      0.040562
     -4.52225     10.50488      2.05031         0.030326      0.020263      0.008286
      9.74129      2.49712      6.43958        -0.038503     -0.132866     -0.018943
     -1.47407      3.13748     13.77521         0.005292      0.046363      0.311264
     -1.51815     11.21858      9.36460        -0.079826     -0.068816     -0.041708
     -1.20662      5.11105      9.28512        -0.046451      0.025108      0.022117
      3.08335      8.01625      9.38259        -0.055429      0.034190     -0.145898
      5.62236      1.55239      4.74845         0.032214      0.000424      0.087638
      4.74905      8.82873      0.10931         0.000109      0.024902     -0.011421
      3.45309      0.29191      0.45033        -0.022176      0.020268     -0.010536
     10.44220      4.35378      4.87462        -0.027144     -0.030388      0.100358
      5.31747      7.16739      5.18796        -0.021441      0.053315     -0.072413
     -3.16802      7.47347      9.03443        -0.038709     -0.035496     -0.054682
      1.81048      5.18863      9.14399         0.014173     -0.046574      0.111535
      3.49387      3.58801      4.76049         0.020081      0.011068     -0.021509
     10.49141      0.12135     13.79586         0.053961     -0.049175      0.081004
      8.74948      8.45024      0.26755        -0.003352      0.012438      0.028451
      8.57454      0.57601      4.45070         0.006434     -0.061018      0.067273
      2.16404     10.63818      9.07624        -0.082220     -0.084618     -0.462203
      1.84761      2.95860     13.89433        -0.020516     -0.035629     -0.008962
      8.23895      6.36154      4.80005        -0.063289     -0.036407      0.025146
 -----------------------------------------------------------------------------------
    total drift:                               -0.075345      0.210952      0.513005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -995.94083664 eV

  energy  without entropy=     -995.93935489  energy(sigma->0) =     -995.94009577
 
 d Force = 0.5751386E-02[-0.172E-03, 0.117E-01]  d Energy = 0.6793192E-02-0.104E-02
 d Force = 0.1948158E+01[ 0.208E+01, 0.182E+01]  d Ewald  = 0.2068725E+01-0.121E+00


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


    POTLOK:  cpu time      2.2145: real time      2.2202


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


 stress matrix after NEB project (eV)
     -0.51771     -0.16425     -0.27102
     -0.16401      0.84795     -0.42202
     -0.27305     -0.41936     -0.20796
  FORCES: max atom, RMS     0.506807    0.141259
  FORCE total and by dimension    1.474784    0.462203
  Stress total and by dimension    1.259415    0.847947


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


    WAVPRE:  cpu time      0.0193: real time      0.0195
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0021

 real space projection operators:
  total allocation   :      44274.52 KBytes
  max/ min on nodes  :       1638.41        993.88

    ORTHCH:  cpu time      0.1627: real time      0.1631
    POTLOK:  cpu time      2.2419: real time      2.2476
    EDDIAG:  cpu time      0.4936: real time      0.4951
     LOOP+:  cpu time    144.4703: real time    144.8662


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      2.5935: real time      2.6002
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.6016: real time      2.6084

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2936630E-01  (-0.1473759E+01)
 number of electron     771.0000053 magnetization       2.9941453
 augmentation part      163.8056971 magnetization       0.8907421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62892.46568890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.11555821
  PAW double counting   =     84295.12717439   -91730.58884572
  entropy T*S    EENTRO =        -0.00161086
  eigenvalues    EBANDS =    -21652.64667756
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.91146149 eV

  energy without entropy =     -995.90985063  energy(sigma->0) =     -995.91065606


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




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


    TRIAL :  cpu time      3.2107: real time      3.2192
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.2122: real time      3.2210

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.4343482E-01  (-0.4343477E-01)
 number of electron     771.0000053 magnetization       2.9941453
 augmentation part      163.8056971 magnetization       0.8907421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62892.46568890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.11555821
  PAW double counting   =     84295.12717439   -91730.58884572
  entropy T*S    EENTRO =        -0.00161411
  eigenvalues    EBANDS =    -21652.69010913
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95489631 eV

  energy without entropy =     -995.95328221  energy(sigma->0) =     -995.95408926


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




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


    TRIAL :  cpu time      3.3848: real time      3.3941
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.3862: real time      3.3959

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.3343105E-02  (-0.3343106E-02)
 number of electron     771.0000053 magnetization       2.9941453
 augmentation part      163.8056971 magnetization       0.8907421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62892.46568890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.11555821
  PAW double counting   =     84295.12717439   -91730.58884572
  entropy T*S    EENTRO =        -0.00161417
  eigenvalues    EBANDS =    -21652.69345217
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95823942 eV

  energy without entropy =     -995.95662525  energy(sigma->0) =     -995.95743233


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




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


    TRIAL :  cpu time      3.2779: real time      3.2866
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.2796: real time      3.2885

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.1481753E-03  (-0.1481758E-03)
 number of electron     771.0000053 magnetization       2.9941453
 augmentation part      163.8056971 magnetization       0.8907421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62892.46568890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.11555821
  PAW double counting   =     84295.12717439   -91730.58884572
  entropy T*S    EENTRO =        -0.00161418
  eigenvalues    EBANDS =    -21652.69360034
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95838759 eV

  energy without entropy =     -995.95677342  energy(sigma->0) =     -995.95758050


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    TRIAL :  cpu time      2.4443: real time      2.4511
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1390: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      2.5850: real time      2.5925

 eigenvalue-minimisations  :  2380
 total energy-change (2. order) :-0.2784673E-04  (-0.2784455E-04)
 number of electron     771.0000047 magnetization       2.9935376
 augmentation part      163.8021930 magnetization       0.8909008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62892.46568890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.11555821
  PAW double counting   =     84295.12717439   -91730.58884572
  entropy T*S    EENTRO =        -0.00161418
  eigenvalues    EBANDS =    -21652.69362818
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95841544 eV

  energy without entropy =     -995.95680126  energy(sigma->0) =     -995.95760835


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4500: real time      0.4511
    SETDIJ:  cpu time      1.7707: real time      1.7753
    TRIAL :  cpu time      1.9814: real time      1.9869
    CORREC:  cpu time      3.1097: real time      3.1181
    CHARGE:  cpu time      0.1434: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.4560: real time      7.4764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6158249E-02  (-0.8072895E-03)
 number of electron     771.0000047 magnetization       2.9942345
 augmentation part      163.7998170 magnetization       0.8914460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62892.81472793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.14607306
  PAW double counting   =     84286.42643524   -91721.75847396
  entropy T*S    EENTRO =        -0.00146373
  eigenvalues    EBANDS =    -21652.49857835
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95225719 eV

  energy without entropy =     -995.95079346  energy(sigma->0) =     -995.95152532


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5160: real time      0.5175
    SETDIJ:  cpu time      1.7690: real time      1.7737
    TRIAL :  cpu time      1.7828: real time      1.7877
    CORREC:  cpu time      3.0828: real time      3.0910
    CHARGE:  cpu time      0.1424: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.2939: real time      7.3141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8100581E-03  (-0.7690741E-03)
 number of electron     771.0000047 magnetization       2.9947601
 augmentation part      163.8050077 magnetization       0.8920009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62891.97526364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.11707761
  PAW double counting   =     84285.91124630   -91720.95925945
  entropy T*S    EENTRO =        -0.00134839
  eigenvalues    EBANDS =    -21653.59403325
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95306725 eV

  energy without entropy =     -995.95171886  energy(sigma->0) =     -995.95239305


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4726: real time      0.4737
    SETDIJ:  cpu time      1.7656: real time      1.7703
    TRIAL :  cpu time      1.8035: real time      1.8087
    CORREC:  cpu time      3.0875: real time      3.0958
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.2730: real time      7.2926

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7828541E-03  (-0.2952383E-03)
 number of electron     771.0000047 magnetization       2.9948774
 augmentation part      163.8025717 magnetization       0.8916105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62892.58465740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.14286277
  PAW double counting   =     84286.95485524   -91722.51331280
  entropy T*S    EENTRO =        -0.00132225
  eigenvalues    EBANDS =    -21652.50087846
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95385010 eV

  energy without entropy =     -995.95252785  energy(sigma->0) =     -995.95318898


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




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


    POTLOK:  cpu time      0.4684: real time      0.4695
    SETDIJ:  cpu time      1.7962: real time      1.8009
    TRIAL :  cpu time      1.9172: real time      1.9228
    CORREC:  cpu time      3.1731: real time      3.1816
    CHARGE:  cpu time      0.1390: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.4950: real time      7.5155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2888155E-03  (-0.2059701E-03)
 number of electron     771.0000047 magnetization       2.9948239
 augmentation part      163.8026338 magnetization       0.8915695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62892.32542848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.13185970
  PAW double counting   =     84286.89342200   -91722.26647278
  entropy T*S    EENTRO =        -0.00133400
  eigenvalues    EBANDS =    -21652.93482603
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95413892 eV

  energy without entropy =     -995.95280491  energy(sigma->0) =     -995.95347192


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4447: real time      0.4461
    SETDIJ:  cpu time      1.7965: real time      1.8012
    TRIAL :  cpu time      1.8246: real time      1.8295
    CORREC:  cpu time      3.2153: real time      3.2241
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.4284: real time      7.4485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2057918E-03  (-0.1477369E-03)
 number of electron     771.0000047 magnetization       2.9947136
 augmentation part      163.8019310 magnetization       0.8917269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62892.51700399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.13866151
  PAW double counting   =     84287.18579444   -91722.60920077
  entropy T*S    EENTRO =        -0.00135821
  eigenvalues    EBANDS =    -21652.69989082
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95434471 eV

  energy without entropy =     -995.95298650  energy(sigma->0) =     -995.95366561


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5139: real time      0.5151
    SETDIJ:  cpu time      1.8097: real time      1.8144
    TRIAL :  cpu time      1.7832: real time      1.7883
    CORREC:  cpu time      3.0976: real time      3.1059
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.3450: real time      7.3648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1418674E-03  (-0.8367214E-04)
 number of electron     771.0000047 magnetization       2.9945811
 augmentation part      163.8017372 magnetization       0.8918306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62892.48425320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.13677937
  PAW double counting   =     84287.19700421   -91722.55846138
  entropy T*S    EENTRO =        -0.00138722
  eigenvalues    EBANDS =    -21652.79282630
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95448658 eV

  energy without entropy =     -995.95309936  energy(sigma->0) =     -995.95379297


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4682: real time      0.4696
    SETDIJ:  cpu time      1.7977: real time      1.8021
    TRIAL :  cpu time      1.8101: real time      1.8153
    CORREC:  cpu time      3.0919: real time      3.1001
    CHARGE:  cpu time      0.1634: real time      0.1641
    --------------------------------------------
      LOOP:  cpu time      7.3325: real time      7.3525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8239296E-04  (-0.2064577E-03)
 number of electron     771.0000047 magnetization       2.9940767
 augmentation part      163.8040119 magnetization       0.8918378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62892.41954051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.13328885
  PAW double counting   =     84287.13684127   -91722.45527391
  entropy T*S    EENTRO =        -0.00149676
  eigenvalues    EBANDS =    -21652.89712639
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95456897 eV

  energy without entropy =     -995.95307221  energy(sigma->0) =     -995.95382059


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4589: real time      0.4600
    SETDIJ:  cpu time      1.7857: real time      1.7904
    TRIAL :  cpu time      1.8159: real time      1.8210
    CORREC:  cpu time      3.1561: real time      3.1646
    CHARGE:  cpu time      0.1392: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.3572: real time      7.3770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1913972E-03  (-0.5537507E-04)
 number of electron     771.0000047 magnetization       2.9939621
 augmentation part      163.8039442 magnetization       0.8915069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62892.63664294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.13789195
  PAW double counting   =     84287.35556861   -91722.80925905
  entropy T*S    EENTRO =        -0.00152130
  eigenvalues    EBANDS =    -21652.54945112
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95476037 eV

  energy without entropy =     -995.95323907  energy(sigma->0) =     -995.95399972


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4484: real time      0.4495
    SETDIJ:  cpu time      1.8170: real time      1.8217
    TRIAL :  cpu time      1.8244: real time      1.8297
    CORREC:  cpu time      3.1036: real time      3.1121
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.3348: real time      7.3550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5769783E-04  (-0.5194970E-04)
 number of electron     771.0000047 magnetization       2.9939867
 augmentation part      163.8035551 magnetization       0.8910872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62892.60302609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.13579172
  PAW double counting   =     84287.30512953   -91722.73520109
  entropy T*S    EENTRO =        -0.00151580
  eigenvalues    EBANDS =    -21652.60461976
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95481807 eV

  energy without entropy =     -995.95330226  energy(sigma->0) =     -995.95406016


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4692: real time      0.4706
    SETDIJ:  cpu time      1.9674: real time      1.9725
    TRIAL :  cpu time      1.7897: real time      1.7948
    CORREC:  cpu time      3.0684: real time      3.0768
    CHARGE:  cpu time      0.1406: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      7.4362: real time      7.4570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5193840E-04  (-0.4200269E-04)
 number of electron     771.0000047 magnetization       2.9941010
 augmentation part      163.8034665 magnetization       0.8911114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62892.58735434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.13564673
  PAW double counting   =     84287.25564495   -91722.65926327
  entropy T*S    EENTRO =        -0.00149093
  eigenvalues    EBANDS =    -21652.64665720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95487000 eV

  energy without entropy =     -995.95337907  energy(sigma->0) =     -995.95412454


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




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4686: real time      0.4697
    SETDIJ:  cpu time      1.7837: real time      1.7884
    TRIAL :  cpu time      1.8176: real time      1.8228
    CORREC:  cpu time      3.1116: real time      3.1199
    CHARGE:  cpu time      0.1389: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.3214: real time      7.3414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4195060E-04  (-0.2719187E-04)
 number of electron     771.0000047 magnetization       2.9942502
 augmentation part      163.8030209 magnetization       0.8914656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62892.62867892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.13848328
  PAW double counting   =     84287.25715442   -91722.67184704
  entropy T*S    EENTRO =        -0.00145842
  eigenvalues    EBANDS =    -21652.59716170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95491195 eV

  energy without entropy =     -995.95345354  energy(sigma->0) =     -995.95418275


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




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4560: real time      0.4597
    SETDIJ:  cpu time      1.7876: real time      1.7921
    TRIAL :  cpu time      1.8250: real time      1.8301
    CORREC:  cpu time      3.1585: real time      3.1669
    CHARGE:  cpu time      0.1417: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.3703: real time      7.3924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2721908E-04  (-0.3370378E-04)
 number of electron     771.0000047 magnetization       2.9944691
 augmentation part      163.8032189 magnetization       0.8920498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62892.54736157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.13665206
  PAW double counting   =     84287.13660955   -91722.51299404
  entropy T*S    EENTRO =        -0.00141039
  eigenvalues    EBANDS =    -21652.71501570
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95493917 eV

  energy without entropy =     -995.95352879  energy(sigma->0) =     -995.95423398


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




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4462: real time      0.4476
    SETDIJ:  cpu time      1.8254: real time      1.8301
    TRIAL :  cpu time      1.8459: real time      1.8511
    CORREC:  cpu time      3.1682: real time      3.1767
    CHARGE:  cpu time      0.1491: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.4359: real time      7.4565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2917803E-04  (-0.1801242E-04)
 number of electron     771.0000047 magnetization       2.9946114
 augmentation part      163.8035908 magnetization       0.8922257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62892.50275591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.13675114
  PAW double counting   =     84287.05690960   -91722.44346702
  entropy T*S    EENTRO =        -0.00137889
  eigenvalues    EBANDS =    -21652.74962471
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95496835 eV

  energy without entropy =     -995.95358946  energy(sigma->0) =     -995.95427890


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




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4623: real time      0.4634
    SETDIJ:  cpu time      1.8383: real time      1.8431
    TRIAL :  cpu time      1.8586: real time      1.8638
    CORREC:  cpu time      3.0884: real time      3.0967
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.3879: real time      7.4083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1801642E-04  (-0.1043797E-04)
 number of electron     771.0000047 magnetization       2.9946197
 augmentation part      163.8036533 magnetization       0.8920136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62892.48295061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.13717859
  PAW double counting   =     84287.03697271   -91722.44702998
  entropy T*S    EENTRO =        -0.00137687
  eigenvalues    EBANDS =    -21652.74640712
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95498637 eV

  energy without entropy =     -995.95360950  energy(sigma->0) =     -995.95429793


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




--------------------------------------- Iteration      9(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4485: real time      0.4498
    SETDIJ:  cpu time      1.7929: real time      1.7976
    TRIAL :  cpu time      1.8617: real time      1.8667
    CORREC:  cpu time      3.1796: real time      3.1884
    EDDIAG:  cpu time      0.5047: real time      0.5058
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.9394: real time      7.9608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9805983E-05  (-0.9108717E-05)
 number of electron     771.0000047 magnetization       2.9945362
 augmentation part      163.8036866 magnetization       0.8916204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.20639871
  Ewald energy   TEWEN  =     -6803.93461138
  -Hartree energ DENC   =    -62892.45936015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.13635779
  PAW double counting   =     84287.03867855   -91722.44862760
  entropy T*S    EENTRO =        -0.00139493
  eigenvalues    EBANDS =    -21652.76929683
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95499617 eV

  energy without entropy =     -995.95360124  energy(sigma->0) =     -995.95429871


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


  average scaling for gradient   0.4159


 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 -90.3476       2 -53.9835       3 -52.7474       4 -54.6312       5 -54.3885
       6 -50.7112       7 -51.9257       8 -52.7204       9 -50.1297      10-103.8320
      11-104.3545      12-103.9743      13-105.2857      14-105.8697      15-104.9163
      16-105.3991      17-105.7540      18-106.5560      19-105.3185      20-105.3325
      21-105.4455      22-104.0634      23-105.7148      24 -85.0555      25 -85.5173
      26 -84.8404      27 -84.5025      28 -85.2974      29 -84.3529      30 -84.9474
      31 -84.0002      32 -85.3192      33 -86.4520      34 -84.9776      35 -84.1973
      36 -85.9419      37 -86.3109      38-126.4492      39-122.8372      40-125.3054
      41-124.9254      42-125.2089      43-125.8533      44-125.4907      45-123.3113
      46-122.3762      47-124.1408      48-126.4907      49-125.3294      50-124.7861
      51-126.2060      52-125.1180      53-126.1291      54-124.4833      55-124.5963
      56-124.1191      57-122.5847      58-126.1222      59-125.1590      60-125.6787
      61-125.4653      62-124.4649      63-123.7729      64-124.4737      65-124.8601
      66-125.1740      67-125.2235      68-125.6548      69-124.1688      70-127.6421
      71-126.3865      72-122.3935      73-126.5428      74-124.1022      75-123.1140
      76-124.8060      77-125.5725      78-126.9556      79-126.4934      80-122.4192
      81-126.1719      82-124.6710      83-124.4756      84-125.4510      85-124.0780
      86-124.9079      87-124.9304      88-125.3941      89-126.7018      90-124.1806
      91-125.6012      92-125.5098      93-123.0382      94-125.3848      95-124.7660
      96-125.5648      97-123.4800      98-124.1321      99-124.9523     100-125.4236
     101-124.4322     102-125.6420     103-126.4409     104-127.3026     105-122.1908
     106-124.9323     107-126.4441     108-125.2127     109-124.7691
 
 
 
 E-fermi :  -0.8935     XC(G=0):  -6.7845     alpha+bet : -6.1940

 Fermi energy:        -0.8935044607

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5742      1.00000
      2    -140.3355      1.00000
      3    -139.9285      1.00000
      4    -138.6822      1.00000
      5    -138.6548      1.00000
      6    -137.8598      1.00000
      7    -136.6473      1.00000
      8    -136.0615      1.00000
      9    -118.2850      1.00000
     10    -107.3765      1.00000
     11    -106.6929      1.00000
     12    -106.5784      1.00000
     13    -106.5380      1.00000
     14    -106.2677      1.00000
     15    -106.2209      1.00000
     16    -106.1562      1.00000
     17    -106.1409      1.00000
     18    -106.1117      1.00000
     19    -105.7377      1.00000
     20    -105.1776      1.00000
     21    -104.8864      1.00000
     22    -104.7963      1.00000
     23    -104.6549      1.00000
     24     -94.8648      1.00000
     25     -94.7965      1.00000
     26     -94.6944      1.00000
     27     -94.5592      1.00000
     28     -94.5547      1.00000
     29     -94.5506      1.00000
     30     -94.1710      1.00000
     31     -94.1433      1.00000
     32     -94.1229      1.00000
     33     -92.9573      1.00000
     34     -92.9356      1.00000
     35     -92.8930      1.00000
     36     -92.8566      1.00000
     37     -92.8343      1.00000
     38     -92.8193      1.00000
     39     -92.1561      1.00000
     40     -92.0386      1.00000
     41     -92.0315      1.00000
     42     -90.8729      1.00000
     43     -90.8630      1.00000
     44     -90.8492      1.00000
     45     -90.2833      1.00000
     46     -90.2756      1.00000
     47     -90.2685      1.00000
     48     -74.5592      1.00000
     49     -74.3717      1.00000
     50     -73.4169      1.00000
     51     -67.1715      1.00000
     52     -67.0834      1.00000
     53     -67.0584      1.00000
     54     -66.4462      1.00000
     55     -66.4142      1.00000
     56     -66.4063      1.00000
     57     -66.3290      1.00000
     58     -66.3092      1.00000
     59     -66.2863      1.00000
     60     -66.2827      1.00000
     61     -66.2722      1.00000
     62     -66.2432      1.00000
     63     -66.0494      1.00000
     64     -66.0065      1.00000
     65     -65.9985      1.00000
     66     -65.9451      1.00000
     67     -65.9300      1.00000
     68     -65.9203      1.00000
     69     -65.9181      1.00000
     70     -65.9031      1.00000
     71     -65.8929      1.00000
     72     -65.8761      1.00000
     73     -65.8570      1.00000
     74     -65.8478      1.00000
     75     -65.8439      1.00000
     76     -65.8142      1.00000
     77     -65.8093      1.00000
     78     -65.4864      1.00000
     79     -65.4635      1.00000
     80     -65.4505      1.00000
     81     -64.9606      1.00000
     82     -64.9070      1.00000
     83     -64.8483      1.00000
     84     -64.6595      1.00000
     85     -64.6175      1.00000
     86     -64.5664      1.00000
     87     -64.5576      1.00000
     88     -64.5322      1.00000
     89     -64.4860      1.00000
     90     -64.4268      1.00000
     91     -64.3873      1.00000
     92     -64.3346      1.00000
     93     -26.1792      1.00000
     94     -25.9683      1.00000
     95     -25.1170      1.00000
     96     -24.9473      1.00000
     97     -24.7963      1.00000
     98     -24.6408      1.00000
     99     -24.6161      1.00000
    100     -24.3254      1.00000
    101     -24.1871      1.00000
    102     -24.1060      1.00000
    103     -23.8203      1.00000
    104     -23.7717      1.00000
    105     -23.7102      1.00000
    106     -23.6616      1.00000
    107     -23.5633      1.00000
    108     -23.3815      1.00000
    109     -23.3703      1.00000
    110     -23.3202      1.00000
    111     -23.2334      1.00000
    112     -23.1512      1.00000
    113     -23.0124      1.00000
    114     -22.9593      1.00000
    115     -22.7513      1.00000
    116     -22.6454      1.00000
    117     -22.6012      1.00000
    118     -22.4578      1.00000
    119     -22.3404      1.00000
    120     -22.3254      1.00000
    121     -22.3151      1.00000
    122     -22.2547      1.00000
    123     -22.2496      1.00000
    124     -22.1938      1.00000
    125     -22.0689      1.00000
    126     -21.9901      1.00000
    127     -21.9450      1.00000
    128     -21.9426      1.00000
    129     -21.9101      1.00000
    130     -21.8936      1.00000
    131     -21.7800      1.00000
    132     -21.7234      1.00000
    133     -21.6957      1.00000
    134     -21.6511      1.00000
    135     -21.5617      1.00000
    136     -21.5498      1.00000
    137     -21.4653      1.00000
    138     -21.4438      1.00000
    139     -21.3976      1.00000
    140     -21.3839      1.00000
    141     -21.2436      1.00000
    142     -21.2091      1.00000
    143     -21.1751      1.00000
    144     -21.1448      1.00000
    145     -21.1149      1.00000
    146     -21.0344      1.00000
    147     -21.0135      1.00000
    148     -20.8651      1.00000
    149     -20.8268      1.00000
    150     -20.7723      1.00000
    151     -20.6289      1.00000
    152     -20.6094      1.00000
    153     -20.4001      1.00000
    154     -20.2602      1.00000
    155     -20.2456      1.00000
    156     -19.8446      1.00000
    157     -19.6965      1.00000
    158     -19.4972      1.00000
    159     -19.2056      1.00000
    160     -18.9981      1.00000
    161     -18.8392      1.00000
    162     -18.5518      1.00000
    163     -18.4909      1.00000
    164     -18.3538      1.00000
    165     -14.4629      1.00000
    166     -13.5306      1.00000
    167     -13.1978      1.00000
    168     -12.8221      1.00000
    169     -12.3883      1.00000
    170     -12.2405      1.00000
    171     -12.1536      1.00000
    172     -11.9851      1.00000
    173     -11.8140      1.00000
    174     -11.6235      1.00000
    175     -11.4210      1.00000
    176     -11.3381      1.00000
    177     -11.1787      1.00000
    178     -11.0033      1.00000
    179     -10.9201      1.00000
    180     -10.8367      1.00000
    181     -10.6404      1.00000
    182     -10.6270      1.00000
    183     -10.4812      1.00000
    184     -10.3187      1.00000
    185     -10.1970      1.00000
    186     -10.0497      1.00000
    187      -9.9887      1.00000
    188      -9.9145      1.00000
    189      -9.8361      1.00000
    190      -9.7688      1.00000
    191      -9.6745      1.00000
    192      -9.6296      1.00000
    193      -9.5505      1.00000
    194      -9.4586      1.00000
    195      -9.3951      1.00000
    196      -9.2861      1.00000
    197      -9.1845      1.00000
    198      -9.1214      1.00000
    199      -9.0873      1.00000
    200      -9.0795      1.00000
    201      -9.0122      1.00000
    202      -8.9167      1.00000
    203      -8.7324      1.00000
    204      -8.6743      1.00000
    205      -8.6027      1.00000
    206      -8.5219      1.00000
    207      -8.4826      1.00000
    208      -8.4214      1.00000
    209      -8.4035      1.00000
    210      -8.3469      1.00000
    211      -8.3076      1.00000
    212      -8.2672      1.00000
    213      -8.2329      1.00000
    214      -8.2055      1.00000
    215      -8.1370      1.00000
    216      -8.0380      1.00000
    217      -8.0062      1.00000
    218      -7.9667      1.00000
    219      -7.9067      1.00000
    220      -7.8765      1.00000
    221      -7.8465      1.00000
    222      -7.7991      1.00000
    223      -7.6172      1.00000
    224      -7.6076      1.00000
    225      -7.5559      1.00000
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    230      -7.1716      1.00000
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    387      -0.9877      0.99727
    388       0.6204      0.00000
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    390       3.4681      0.00000
    391       3.5216      0.00000
    392       3.9609      0.00000
    393       4.2108      0.00000
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    414       6.1519      0.00000
    415       6.1882      0.00000
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    418       6.3569      0.00000
    419       6.3936      0.00000
    420       6.4344      0.00000
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    450       7.6565      0.00000
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    478       8.4058      0.00000
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    520       9.7789      0.00000
 Fermi energy:        -0.8935044607

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5742      1.00000
      2    -140.3353      1.00000
      3    -139.9285      1.00000
      4    -138.6822      1.00000
      5    -138.6548      1.00000
      6    -137.8598      1.00000
      7    -136.6473      1.00000
      8    -136.0616      1.00000
      9    -117.3352      1.00000
     10    -107.3765      1.00000
     11    -106.6929      1.00000
     12    -106.5784      1.00000
     13    -106.5373      1.00000
     14    -106.2677      1.00000
     15    -106.2209      1.00000
     16    -106.1558      1.00000
     17    -106.1409      1.00000
     18    -106.1117      1.00000
     19    -105.7377      1.00000
     20    -105.1776      1.00000
     21    -104.8864      1.00000
     22    -104.7963      1.00000
     23    -104.6549      1.00000
     24     -94.8649      1.00000
     25     -94.7965      1.00000
     26     -94.6944      1.00000
     27     -94.5592      1.00000
     28     -94.5545      1.00000
     29     -94.5505      1.00000
     30     -94.1710      1.00000
     31     -94.1433      1.00000
     32     -94.1229      1.00000
     33     -92.9573      1.00000
     34     -92.9356      1.00000
     35     -92.8929      1.00000
     36     -92.8566      1.00000
     37     -92.8343      1.00000
     38     -92.8193      1.00000
     39     -92.1561      1.00000
     40     -92.0386      1.00000
     41     -92.0315      1.00000
     42     -90.8730      1.00000
     43     -90.8630      1.00000
     44     -90.8492      1.00000
     45     -90.2834      1.00000
     46     -90.2757      1.00000
     47     -90.2685      1.00000
     48     -73.2591      1.00000
     49     -73.2319      1.00000
     50     -73.1090      1.00000
     51     -67.1715      1.00000
     52     -67.0834      1.00000
     53     -67.0584      1.00000
     54     -66.4461      1.00000
     55     -66.4140      1.00000
     56     -66.4061      1.00000
     57     -66.3290      1.00000
     58     -66.3092      1.00000
     59     -66.2848      1.00000
     60     -66.2827      1.00000
     61     -66.2712      1.00000
     62     -66.2420      1.00000
     63     -66.0494      1.00000
     64     -66.0065      1.00000
     65     -65.9984      1.00000
     66     -65.9451      1.00000
     67     -65.9300      1.00000
     68     -65.9203      1.00000
     69     -65.9172      1.00000
     70     -65.9031      1.00000
     71     -65.8924      1.00000
     72     -65.8760      1.00000
     73     -65.8570      1.00000
     74     -65.8478      1.00000
     75     -65.8434      1.00000
     76     -65.8142      1.00000
     77     -65.8093      1.00000
     78     -65.4864      1.00000
     79     -65.4635      1.00000
     80     -65.4505      1.00000
     81     -64.9606      1.00000
     82     -64.9071      1.00000
     83     -64.8484      1.00000
     84     -64.6595      1.00000
     85     -64.6175      1.00000
     86     -64.5664      1.00000
     87     -64.5576      1.00000
     88     -64.5322      1.00000
     89     -64.4860      1.00000
     90     -64.4268      1.00000
     91     -64.3873      1.00000
     92     -64.3346      1.00000
     93     -26.1791      1.00000
     94     -25.9683      1.00000
     95     -25.1118      1.00000
     96     -24.9473      1.00000
     97     -24.7745      1.00000
     98     -24.6395      1.00000
     99     -24.6089      1.00000
    100     -24.3253      1.00000
    101     -24.1864      1.00000
    102     -24.0728      1.00000
    103     -23.8108      1.00000
    104     -23.7683      1.00000
    105     -23.7027      1.00000
    106     -23.6613      1.00000
    107     -23.5617      1.00000
    108     -23.3813      1.00000
    109     -23.3699      1.00000
    110     -23.3197      1.00000
    111     -23.2216      1.00000
    112     -23.1512      1.00000
    113     -23.0120      1.00000
    114     -22.9587      1.00000
    115     -22.7471      1.00000
    116     -22.6433      1.00000
    117     -22.5965      1.00000
    118     -22.4222      1.00000
    119     -22.3399      1.00000
    120     -22.3254      1.00000
    121     -22.3132      1.00000
    122     -22.2530      1.00000
    123     -22.2411      1.00000
    124     -22.1933      1.00000
    125     -22.0555      1.00000
    126     -21.9819      1.00000
    127     -21.9398      1.00000
    128     -21.9121      1.00000
    129     -21.8676      1.00000
    130     -21.8219      1.00000
    131     -21.7306      1.00000
    132     -21.7065      1.00000
    133     -21.6902      1.00000
    134     -21.6499      1.00000
    135     -21.5612      1.00000
    136     -21.5490      1.00000
    137     -21.4586      1.00000
    138     -21.4434      1.00000
    139     -21.3969      1.00000
    140     -21.2209      1.00000
    141     -21.2061      1.00000
    142     -21.1436      1.00000
    143     -21.1220      1.00000
    144     -21.1142      1.00000
    145     -21.0343      1.00000
    146     -21.0132      1.00000
    147     -20.8649      1.00000
    148     -20.8267      1.00000
    149     -20.7723      1.00000
    150     -20.6288      1.00000
    151     -20.6091      1.00000
    152     -20.4001      1.00000
    153     -20.2591      1.00000
    154     -20.2456      1.00000
    155     -19.8441      1.00000
    156     -19.6952      1.00000
    157     -19.4971      1.00000
    158     -19.2042      1.00000
    159     -18.9966      1.00000
    160     -18.8389      1.00000
    161     -18.5499      1.00000
    162     -18.4898      1.00000
    163     -18.3513      1.00000
    164     -16.3276      1.00000
    165     -14.4629      1.00000
    166     -13.5173      1.00000
    167     -13.1977      1.00000
    168     -12.8213      1.00000
    169     -12.3414      1.00000
    170     -12.2374      1.00000
    171     -12.1478      1.00000
    172     -11.9730      1.00000
    173     -11.8119      1.00000
    174     -11.6221      1.00000
    175     -11.4202      1.00000
    176     -11.3379      1.00000
    177     -11.1769      1.00000
    178     -10.9942      1.00000
    179     -10.9183      1.00000
    180     -10.8248      1.00000
    181     -10.6330      1.00000
    182     -10.6257      1.00000
    183     -10.4713      1.00000
    184     -10.3172      1.00000
    185     -10.1896      1.00000
    186     -10.0452      1.00000
    187      -9.9856      1.00000
    188      -9.8961      1.00000
    189      -9.8324      1.00000
    190      -9.7499      1.00000
    191      -9.6546      1.00000
    192      -9.6253      1.00000
    193      -9.5407      1.00000
    194      -9.4557      1.00000
    195      -9.3774      1.00000
    196      -9.2786      1.00000
    197      -9.1812      1.00000
    198      -9.1147      1.00000
    199      -9.0795      1.00000
    200      -9.0588      1.00000
    201      -9.0070      1.00000
    202      -8.9073      1.00000
    203      -8.6913      1.00000
    204      -8.6685      1.00000
    205      -8.5842      1.00000
    206      -8.4599      1.00000
    207      -8.4461      1.00000
    208      -8.4091      1.00000
    209      -8.3738      1.00000
    210      -8.3280      1.00000
    211      -8.2944      1.00000
    212      -8.2547      1.00000
    213      -8.2149      1.00000
    214      -8.1868      1.00000
    215      -8.1296      1.00000
    216      -8.0311      1.00000
    217      -7.9922      1.00000
    218      -7.9512      1.00000
    219      -7.8990      1.00000
    220      -7.8753      1.00000
    221      -7.8247      1.00000
    222      -7.7872      1.00000
    223      -7.6142      1.00000
    224      -7.6062      1.00000
    225      -7.5554      1.00000
    226      -7.5151      1.00000
    227      -7.3201      1.00000
    228      -7.2817      1.00000
    229      -7.2501      1.00000
    230      -7.1703      1.00000
    231      -7.1521      1.00000
    232      -7.1275      1.00000
    233      -7.0911      1.00000
    234      -7.0042      1.00000
    235      -6.9279      1.00000
    236      -6.8989      1.00000
    237      -6.6928      1.00000
    238      -6.6655      1.00000
    239      -6.6251      1.00000
    240      -6.5955      1.00000
    241      -6.5764      1.00000
    242      -6.5572      1.00000
    243      -6.5310      1.00000
    244      -6.4788      1.00000
    245      -6.4169      1.00000
    246      -6.4006      1.00000
    247      -6.3412      1.00000
    248      -6.2928      1.00000
    249      -6.2861      1.00000
    250      -6.2242      1.00000
    251      -6.1803      1.00000
    252      -6.1201      1.00000
    253      -6.0997      1.00000
    254      -6.0497      1.00000
    255      -6.0334      1.00000
    256      -6.0251      1.00000
    257      -5.9636      1.00000
    258      -5.9423      1.00000
    259      -5.8761      1.00000
    260      -5.8663      1.00000
    261      -5.8414      1.00000
    262      -5.7957      1.00000
    263      -5.7473      1.00000
    264      -5.7074      1.00000
    265      -5.6539      1.00000
    266      -5.5668      1.00000
    267      -5.5606      1.00000
    268      -5.5496      1.00000
    269      -5.4730      1.00000
    270      -5.4458      1.00000
    271      -5.4259      1.00000
    272      -5.4096      1.00000
    273      -5.3907      1.00000
    274      -5.3710      1.00000
    275      -5.3701      1.00000
    276      -5.3008      1.00000
    277      -5.2877      1.00000
    278      -5.2652      1.00000
    279      -5.2241      1.00000
    280      -5.2017      1.00000
    281      -5.1636      1.00000
    282      -5.1434      1.00000
    283      -5.1205      1.00000
    284      -5.1167      1.00000
    285      -5.0847      1.00000
    286      -5.0840      1.00000
    287      -5.0537      1.00000
    288      -5.0253      1.00000
    289      -5.0148      1.00000
    290      -4.9713      1.00000
    291      -4.9532      1.00000
    292      -4.9199      1.00000
    293      -4.8995      1.00000
    294      -4.8549      1.00000
    295      -4.8391      1.00000
    296      -4.8204      1.00000
    297      -4.8102      1.00000
    298      -4.7871      1.00000
    299      -4.7762      1.00000
    300      -4.7630      1.00000
    301      -4.7284      1.00000
    302      -4.7220      1.00000
    303      -4.6792      1.00000
    304      -4.6561      1.00000
    305      -4.5878      1.00000
    306      -4.5730      1.00000
    307      -4.5579      1.00000
    308      -4.5171      1.00000
    309      -4.4937      1.00000
    310      -4.4412      1.00000
    311      -4.4056      1.00000
    312      -4.3889      1.00000
    313      -4.3471      1.00000
    314      -4.3409      1.00000
    315      -4.3112      1.00000
    316      -4.2709      1.00000
    317      -4.2420      1.00000
    318      -4.2230      1.00000
    319      -4.1920      1.00000
    320      -4.1778      1.00000
    321      -4.1527      1.00000
    322      -4.1279      1.00000
    323      -4.0748      1.00000
    324      -4.0514      1.00000
    325      -4.0145      1.00000
    326      -4.0053      1.00000
    327      -3.9808      1.00000
    328      -3.9364      1.00000
    329      -3.9341      1.00000
    330      -3.9202      1.00000
    331      -3.8487      1.00000
    332      -3.8429      1.00000
    333      -3.8155      1.00000
    334      -3.7819      1.00000
    335      -3.7661      1.00000
    336      -3.7224      1.00000
    337      -3.6921      1.00000
    338      -3.6574      1.00000
    339      -3.5942      1.00000
    340      -3.5716      1.00000
    341      -3.5576      1.00000
    342      -3.5445      1.00000
    343      -3.5207      1.00000
    344      -3.4675      1.00000
    345      -3.4216      1.00000
    346      -3.3957      1.00000
    347      -3.3605      1.00000
    348      -3.3336      1.00000
    349      -3.3029      1.00000
    350      -3.2227      1.00000
    351      -3.1827      1.00000
    352      -3.1683      1.00000
    353      -3.1528      1.00000
    354      -3.1075      1.00000
    355      -3.0902      1.00000
    356      -3.0555      1.00000
    357      -2.9930      1.00000
    358      -2.9714      1.00000
    359      -2.9622      1.00000
    360      -2.9235      1.00000
    361      -2.9066      1.00000
    362      -2.8466      1.00000
    363      -2.8212      1.00000
    364      -2.7666      1.00000
    365      -2.7512      1.00000
    366      -2.7185      1.00000
    367      -2.6935      1.00000
    368      -2.6703      1.00000
    369      -2.6222      1.00000
    370      -2.5566      1.00000
    371      -2.5241      1.00000
    372      -2.4760      1.00000
    373      -2.4459      1.00000
    374      -2.4180      1.00000
    375      -2.3610      1.00000
    376      -2.1789      1.00000
    377      -2.1296      1.00000
    378      -2.0301      1.00000
    379      -1.7435      1.00000
    380      -1.6328      1.00000
    381      -1.6145      1.00000
    382      -1.2930      1.00000
    383      -1.1449      1.00000
    384      -0.9831      0.99593
    385      -0.8104      0.00680
    386       0.0080      0.00000
    387       0.0324      0.00000
    388       0.6205      0.00000
    389       2.8340      0.00000
    390       3.5023      0.00000
    391       3.6663      0.00000
    392       4.0133      0.00000
    393       4.3335      0.00000
    394       4.6687      0.00000
    395       4.7287      0.00000
    396       4.8936      0.00000
    397       5.0526      0.00000
    398       5.1298      0.00000
    399       5.1790      0.00000
    400       5.2553      0.00000
    401       5.3821      0.00000
    402       5.4084      0.00000
    403       5.5605      0.00000
    404       5.6203      0.00000
    405       5.6914      0.00000
    406       5.7897      0.00000
    407       5.8121      0.00000
    408       5.8602      0.00000
    409       5.8807      0.00000
    410       5.9420      0.00000
    411       6.0048      0.00000
    412       6.0538      0.00000
    413       6.1513      0.00000
    414       6.1816      0.00000
    415       6.2044      0.00000
    416       6.2621      0.00000
    417       6.2792      0.00000
    418       6.3724      0.00000
    419       6.4114      0.00000
    420       6.4585      0.00000
    421       6.5093      0.00000
    422       6.5757      0.00000
    423       6.6001      0.00000
    424       6.6619      0.00000
    425       6.6854      0.00000
    426       6.6996      0.00000
    427       6.8138      0.00000
    428       6.8690      0.00000
    429       6.9039      0.00000
    430       6.9398      0.00000
    431       6.9619      0.00000
    432       7.0296      0.00000
    433       7.0813      0.00000
    434       7.1027      0.00000
    435       7.1307      0.00000
    436       7.1445      0.00000
    437       7.1803      0.00000
    438       7.2124      0.00000
    439       7.2207      0.00000
    440       7.2933      0.00000
    441       7.3607      0.00000
    442       7.3676      0.00000
    443       7.4360      0.00000
    444       7.4660      0.00000
    445       7.4898      0.00000
    446       7.5340      0.00000
    447       7.5705      0.00000
    448       7.6078      0.00000
    449       7.6260      0.00000
    450       7.6645      0.00000
    451       7.6807      0.00000
    452       7.7195      0.00000
    453       7.7356      0.00000
    454       7.7480      0.00000
    455       7.7909      0.00000
    456       7.8120      0.00000
    457       7.8165      0.00000
    458       7.8276      0.00000
    459       7.8491      0.00000
    460       7.8954      0.00000
    461       7.9401      0.00000
    462       7.9742      0.00000
    463       7.9994      0.00000
    464       8.0318      0.00000
    465       8.0543      0.00000
    466       8.0730      0.00000
    467       8.1050      0.00000
    468       8.1382      0.00000
    469       8.1532      0.00000
    470       8.2042      0.00000
    471       8.2322      0.00000
    472       8.2466      0.00000
    473       8.2616      0.00000
    474       8.3015      0.00000
    475       8.3353      0.00000
    476       8.3905      0.00000
    477       8.4016      0.00000
    478       8.4160      0.00000
    479       8.4721      0.00000
    480       8.5153      0.00000
    481       8.5327      0.00000
    482       8.5683      0.00000
    483       8.5872      0.00000
    484       8.6055      0.00000
    485       8.6513      0.00000
    486       8.6652      0.00000
    487       8.6845      0.00000
    488       8.7262      0.00000
    489       8.7583      0.00000
    490       8.7766      0.00000
    491       8.8034      0.00000
    492       8.8307      0.00000
    493       8.8656      0.00000
    494       8.9130      0.00000
    495       8.9333      0.00000
    496       8.9518      0.00000
    497       8.9893      0.00000
    498       9.0358      0.00000
    499       9.0702      0.00000
    500       9.0830      0.00000
    501       9.1254      0.00000
    502       9.1450      0.00000
    503       9.1908      0.00000
    504       9.2020      0.00000
    505       9.2118      0.00000
    506       9.2437      0.00000
    507       9.2609      0.00000
    508       9.3215      0.00000
    509       9.3833      0.00000
    510       9.3907      0.00000
    511       9.4633      0.00000
    512       9.4741      0.00000
    513       9.5205      0.00000
    514       9.5420      0.00000
    515       9.5712      0.00000
    516       9.5939      0.00000
    517       9.6843      0.00000
    518       9.7007      0.00000
    519       9.7347      0.00000
    520       9.7910      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
-79.605  16.941 -16.821   0.048   0.125  -0.135   0.039   0.106
 16.941   3.716  -6.532  -0.010  -0.022   0.010  -0.008  -0.018
-16.821  -6.532  15.577   0.024   0.049  -0.036   0.025   0.042
  0.048  -0.010   0.024 -75.918  -0.338  -0.089 -66.150  -0.282
  0.125  -0.022   0.049  -0.338 -76.173   0.175  -0.282 -66.359
 -0.135   0.010  -0.036  -0.089   0.175 -76.417  -0.078   0.143
  0.039  -0.008   0.025 -66.150  -0.282  -0.078 -57.691  -0.236
  0.106  -0.018   0.042  -0.282 -66.359   0.143  -0.236 -57.863
 -0.117   0.006  -0.026  -0.078   0.143 -66.567  -0.068   0.117
  0.019  -0.010   0.042   6.837  -0.200  -0.024   3.543  -0.186
  0.060  -0.020   0.049  -0.200   6.661   0.123  -0.186   3.378
 -0.037   0.038  -0.036  -0.024   0.123   6.560  -0.020   0.113
 -0.097   0.009   0.017  -0.084   0.001   0.037  -0.077  -0.001
 -0.358   0.086  -0.076   0.067   0.023   0.001   0.057   0.020
 -0.001   0.010  -0.018  -0.014   0.080   0.043  -0.010   0.071
  0.184  -0.053   0.086   0.001  -0.099   0.098  -0.001  -0.089
 -0.265   0.060  -0.062  -0.010   0.015  -0.091  -0.010   0.011
  0.081   0.000   0.000   0.043  -0.010  -0.049   0.038  -0.007
  0.376  -0.050  -0.074  -0.053  -0.011  -0.010  -0.044  -0.009
  0.019  -0.008  -0.027   0.021  -0.044  -0.031   0.015  -0.039
 -0.197   0.041   0.021  -0.010   0.056  -0.103  -0.007   0.049
  0.265  -0.038  -0.024  -0.001  -0.025   0.067  -0.001  -0.019
 -0.060  -0.006  -0.025  -0.002   0.014   0.056   0.009   0.014
 -0.360  -0.030  -0.051   0.039   0.002   0.014   0.032  -0.001
 -0.033  -0.008   0.007  -0.027   0.013   0.017  -0.024   0.004
  0.193  -0.000   0.023   0.014  -0.013   0.104   0.014  -0.002
 -0.242  -0.009  -0.053   0.007   0.032  -0.040   0.009   0.030
 -0.008  -0.001   0.028  -0.015  -0.016  -0.004  -0.015  -0.013
 -0.008   0.001   0.028  -0.013  -0.014  -0.030  -0.008  -0.012
  0.006  -0.001  -0.021   0.009   0.003   0.000   0.006  -0.002
  0.012   0.001  -0.037   0.015   0.023   0.004   0.015   0.018
 -0.006   0.000   0.015   0.000   0.001  -0.016  -0.000   0.004
 -0.009  -0.001   0.030  -0.009  -0.026   0.007  -0.003  -0.023
  0.006   0.001  -0.017   0.019   0.008   0.005   0.016   0.007
  0.000   0.012  -0.005   0.139   0.087   0.012   0.114   0.074
  0.004   0.008   0.004   0.008   0.059   0.237   0.011   0.051
 -0.008  -0.008   0.007  -0.006   0.079   0.002  -0.008   0.059
 -0.009  -0.016   0.009  -0.137  -0.093   0.017  -0.111  -0.082
  0.011   0.005  -0.001   0.002  -0.089   0.096   0.001  -0.070
 -0.000   0.014  -0.013  -0.025   0.183  -0.090  -0.014   0.152
 -0.007  -0.010   0.006  -0.079  -0.040   0.028  -0.069  -0.035
 pseudopotential strength for first ion, spin component:           2
-79.558  16.754 -16.686   0.002   0.055  -0.127   0.001   0.049
 16.754   3.719  -6.573   0.011   0.008   0.008   0.012   0.010
-16.686  -6.573  15.555  -0.017  -0.010  -0.031  -0.007  -0.007
  0.002   0.011  -0.017 -75.506  -0.006  -0.014 -65.797   0.005
  0.055   0.008  -0.010  -0.006 -75.469   0.013   0.005 -65.759
 -0.127   0.008  -0.031  -0.014   0.013 -75.510  -0.009   0.011
  0.001   0.012  -0.007 -65.797   0.005  -0.009 -57.390   0.011
  0.049   0.010  -0.007   0.005 -65.759   0.011   0.011 -57.353
 -0.112   0.006  -0.014  -0.009   0.011 -65.794  -0.004   0.011
 -0.043  -0.019   0.053   7.135  -0.086  -0.050   3.796  -0.095
 -0.030  -0.032   0.062  -0.086   7.103  -0.018  -0.095   3.754
 -0.032   0.033  -0.023  -0.050  -0.018   7.068  -0.050  -0.016
 -0.011   0.023  -0.028  -0.100  -0.012  -0.036  -0.087  -0.010
  0.015   0.037  -0.037   0.043   0.007  -0.012   0.040   0.010
  0.028   0.001  -0.002   0.012   0.078   0.047   0.009   0.071
  0.005   0.013  -0.022  -0.012  -0.086  -0.017  -0.010  -0.077
  0.010   0.012  -0.008  -0.022  -0.030  -0.068  -0.020  -0.025
  0.039  -0.011  -0.027   0.064   0.008   0.045   0.057   0.007
  0.078  -0.033  -0.195  -0.018   0.012   0.008  -0.013   0.012
 -0.008  -0.004  -0.045  -0.014  -0.036  -0.036  -0.014  -0.029
 -0.008   0.006   0.067   0.008   0.045   0.039   0.007   0.042
  0.028  -0.015  -0.090   0.009   0.029   0.042   0.004   0.024
 -0.071  -0.022   0.034  -0.034  -0.002  -0.064  -0.024  -0.002
 -0.143  -0.049   0.080  -0.009  -0.028  -0.002  -0.015  -0.031
 -0.002  -0.006   0.007   0.023  -0.006   0.028   0.022  -0.014
 -0.012  -0.011  -0.001  -0.002  -0.005  -0.075  -0.002   0.002
 -0.055  -0.018   0.044   0.005  -0.033  -0.019   0.008  -0.029
 -0.001   0.003   0.000   0.028   0.047  -0.003   0.017   0.037
 -0.003   0.003   0.013   0.037   0.014   0.089   0.034   0.011
  0.005  -0.002  -0.017  -0.003   0.001  -0.001  -0.005  -0.006
  0.005  -0.003  -0.011  -0.040  -0.040  -0.021  -0.027  -0.033
 -0.006   0.001   0.019  -0.001  -0.008   0.071  -0.001   0.000
 -0.001   0.004  -0.000   0.027   0.057  -0.010   0.027   0.041
  0.003  -0.001  -0.006  -0.028  -0.019  -0.030  -0.023  -0.015
  0.010  -0.010   0.020  -0.065  -0.163   0.035  -0.062  -0.147
  0.012  -0.003  -0.013  -0.135  -0.027  -0.247  -0.124  -0.029
 -0.006  -0.001  -0.011   0.025   0.071  -0.004   0.023   0.056
 -0.018   0.005  -0.018   0.090   0.150   0.071   0.087   0.134
  0.011   0.007  -0.016  -0.004   0.021  -0.239  -0.003   0.015
  0.010  -0.013   0.033  -0.153  -0.171   0.038  -0.130  -0.157
 -0.011   0.000  -0.005   0.069   0.070   0.126   0.068   0.063
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.010   0.005  -0.000   0.000  -0.004   0.000   0.000   0.004  -0.000  -0.001   0.001  -0.000  -0.002  -0.000   0.001
 -0.010   1.166   0.002   0.207   0.161  -0.182  -0.224  -0.174   0.200   0.006   0.005  -0.008  -0.076  -0.210  -0.043  -0.034
  0.005   0.002   0.000  -0.000  -0.001   0.004  -0.000   0.000  -0.003  -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
 -0.000   0.207  -0.000   2.980   0.961  -0.159  -1.042  -1.031   0.176   0.031   0.027  -0.005  -0.172   0.065   0.010  -0.009
  0.000   0.161  -0.001   0.961   4.102  -0.796  -1.031  -2.250   0.863   0.027   0.063  -0.024  -0.029   0.088   0.179  -0.179
 -0.004  -0.182   0.004  -0.159  -0.796   4.063   0.175   0.863  -2.206  -0.005  -0.024   0.064   0.112   0.006   0.002   0.171
  0.000  -0.224  -0.000  -1.042  -1.031   0.175   1.110   1.106  -0.194  -0.029  -0.029   0.005   0.188  -0.071  -0.011   0.011
  0.000  -0.174   0.000  -1.031  -2.250   0.863   1.106   2.409  -0.934  -0.029  -0.064   0.025   0.033  -0.096  -0.196   0.197
  0.004   0.200  -0.003   0.176   0.863  -2.206  -0.194  -0.934   2.360   0.005   0.025  -0.064  -0.121  -0.006  -0.002  -0.184
 -0.000   0.006  -0.000   0.031   0.027  -0.005  -0.029  -0.029   0.005   0.001   0.001  -0.000  -0.005   0.001   0.001  -0.001
 -0.001   0.005  -0.000   0.027   0.063  -0.024  -0.029  -0.064   0.025   0.001   0.002  -0.001  -0.002   0.003   0.006  -0.006
  0.001  -0.008   0.000  -0.005  -0.024   0.064   0.005   0.025  -0.064  -0.000  -0.001   0.002   0.002  -0.000  -0.001   0.003
 -0.000  -0.076  -0.001  -0.172  -0.029   0.112   0.188   0.033  -0.121  -0.005  -0.002   0.002   1.856  -0.015   0.029  -0.224
 -0.002  -0.210   0.001   0.065   0.088   0.006  -0.071  -0.096  -0.006   0.001   0.003  -0.000  -0.015   1.987  -0.007  -0.028
 -0.000  -0.043   0.001   0.010   0.179   0.002  -0.011  -0.196  -0.002   0.001   0.006  -0.001   0.029  -0.007   1.998   0.067
  0.001  -0.034  -0.001  -0.009  -0.179   0.171   0.011   0.197  -0.184  -0.001  -0.006   0.003  -0.224  -0.028   0.067   1.675
 -0.001  -0.069   0.001  -0.082  -0.040  -0.111   0.089   0.044   0.121  -0.002  -0.002  -0.003   0.031  -0.000  -0.007   0.063
 -0.001  -0.016   0.000   0.062   0.037   0.074  -0.067  -0.040  -0.081   0.002   0.001   0.002  -0.023  -0.007  -0.001   0.026
 -0.002   0.085   0.000  -0.014  -0.035   0.031   0.015   0.038  -0.033  -0.000  -0.001   0.001  -0.007  -0.036   0.002  -0.007
 -0.000   0.028   0.000  -0.040  -0.090   0.005   0.043   0.099  -0.005  -0.001  -0.003   0.000  -0.001   0.003  -0.042  -0.015
  0.000  -0.068  -0.000   0.038   0.065   0.093  -0.041  -0.071  -0.102   0.001   0.002   0.003   0.025  -0.007  -0.015  -0.002
 -0.001   0.041   0.000   0.035   0.047   0.001  -0.038  -0.052  -0.001   0.001   0.001  -0.000  -0.004   0.007   0.004  -0.012
 -0.000  -0.002  -0.000   0.008   0.005   0.008  -0.008  -0.006  -0.010   0.000   0.000   0.000   0.005  -0.001  -0.000   0.003
  0.000   0.010   0.000  -0.002  -0.005   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.004   0.001  -0.001
  0.000   0.003   0.000  -0.005  -0.011   0.001   0.005   0.011  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.004  -0.002
 -0.000  -0.007  -0.000   0.005   0.009   0.010  -0.006  -0.010  -0.011   0.000   0.000   0.000   0.003  -0.001  -0.002   0.009
  0.000   0.005   0.000   0.004   0.005   0.001  -0.004  -0.006  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.002
  0.001  -0.021  -0.000  -0.039  -0.040  -0.001   0.032   0.041  -0.001  -0.001  -0.001   0.000   0.005  -0.004   0.002  -0.000
  0.001  -0.014  -0.000   0.020   0.044  -0.099  -0.018  -0.051   0.091   0.000   0.001  -0.002  -0.010   0.006   0.000  -0.010
 -0.001   0.015   0.000  -0.035  -0.076   0.024   0.035   0.069  -0.026  -0.001  -0.002   0.001  -0.000  -0.002  -0.004   0.001
 -0.002   0.027   0.000   0.034   0.010  -0.001  -0.025  -0.011  -0.001   0.001   0.000  -0.000  -0.003   0.006  -0.006  -0.004
  0.001  -0.007  -0.000   0.027   0.076  -0.053  -0.029  -0.075   0.053   0.001   0.002  -0.001   0.002  -0.000   0.010  -0.005
  0.001  -0.025  -0.000   0.004  -0.044   0.028   0.005   0.037  -0.025  -0.000  -0.001   0.001  -0.001   0.002  -0.001   0.008
 -0.001   0.010   0.000   0.001  -0.000  -0.011   0.002   0.002   0.006  -0.000  -0.000  -0.000   0.004  -0.002   0.000  -0.001
  0.000  -0.001  -0.000  -0.005  -0.003  -0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.011  -0.001  -0.003   0.006   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 -0.000   0.001   0.000  -0.003  -0.010   0.002   0.002   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.001   0.000   0.006   0.001  -0.001  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
  0.000  -0.000  -0.000   0.002   0.007  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.001   0.000   0.004  -0.006   0.004   0.000   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000
 -0.000   0.001  -0.000   0.002   0.000  -0.003  -0.000  -0.000   0.001   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   0.001  -0.001  -0.002  -0.001   0.002   0.002   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001   0.090  -0.001  -0.058  -0.039  -0.201   0.065   0.045   0.219  -0.002  -0.001  -0.007   0.124   0.034  -0.026   0.181
  0.001  -0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.001  -0.058  -0.000   0.009  -0.003   0.061  -0.005   0.005  -0.069   0.001   0.000   0.002  -0.049  -0.016   0.026  -0.053
 -0.002  -0.039  -0.000  -0.003  -0.002   0.029   0.005   0.009  -0.038   0.000   0.001   0.000  -0.014  -0.009  -0.001  -0.016
 -0.001  -0.201   0.001   0.061   0.029   0.368  -0.068  -0.037  -0.391   0.002   0.000   0.013  -0.242  -0.052   0.051  -0.357
  0.002   0.065  -0.000  -0.005   0.005  -0.068   0.002  -0.006   0.077  -0.000  -0.000  -0.002   0.053   0.018  -0.028   0.058
  0.002   0.045  -0.000   0.005   0.009  -0.037  -0.006  -0.018   0.047  -0.000  -0.000  -0.001   0.015   0.009   0.002   0.017
  0.001   0.219  -0.001  -0.069  -0.038  -0.391   0.077   0.047   0.415  -0.002  -0.001  -0.013   0.264   0.057  -0.056   0.388
 -0.000  -0.002   0.000   0.001   0.000   0.002  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.007   0.000   0.002   0.000   0.013  -0.002  -0.001  -0.013   0.000   0.000   0.000  -0.009  -0.002   0.002  -0.013
  0.001   0.124  -0.001  -0.049  -0.014  -0.242   0.053   0.015   0.264  -0.002  -0.000  -0.009   0.147   0.035  -0.029   0.220
  0.000   0.034  -0.000  -0.016  -0.009  -0.052   0.018   0.009   0.057  -0.001  -0.000  -0.002   0.035   0.010  -0.007   0.050
 -0.000  -0.026   0.000   0.026  -0.001   0.051  -0.028   0.002  -0.056   0.001  -0.000   0.002  -0.029  -0.007   0.007  -0.045
  0.001   0.181  -0.001  -0.053  -0.016  -0.357   0.058   0.017   0.388  -0.002  -0.000  -0.013   0.220   0.050  -0.045   0.328
 -0.000  -0.027   0.000   0.007  -0.020   0.050  -0.008   0.022  -0.055   0.000  -0.001   0.002  -0.039  -0.006   0.010  -0.058
  0.000  -0.016   0.000   0.006   0.003   0.030  -0.007  -0.004  -0.032   0.000   0.000   0.001  -0.027  -0.005   0.002  -0.036
 -0.001  -0.002  -0.000   0.000  -0.001   0.006   0.000   0.001  -0.006  -0.000  -0.000   0.000  -0.004  -0.006   0.002  -0.005
 -0.000   0.003  -0.000  -0.002  -0.002  -0.005   0.002   0.002   0.005  -0.000  -0.000  -0.000   0.003   0.003  -0.004   0.009
  0.001  -0.025   0.000   0.010   0.006   0.048  -0.010  -0.006  -0.050   0.000   0.000   0.002  -0.036  -0.007   0.008  -0.058
 -0.001   0.007  -0.000  -0.002  -0.000  -0.012   0.002   0.001   0.013  -0.000   0.000  -0.000   0.008  -0.001  -0.003   0.014
 -0.000  -0.002   0.000   0.000  -0.000   0.002  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.001  -0.001   0.001  -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  -0.001   0.001  -0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.001   0.000
 -0.001  -0.002   0.000   0.000  -0.000   0.003  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.002  -0.001   0.000  -0.002
  0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.002   0.004   0.000  -0.003   0.000  -0.004  -0.000  -0.002   0.006  -0.000   0.000  -0.000   0.005   0.004  -0.004   0.005
  0.002   0.005  -0.000   0.001  -0.002  -0.010   0.003   0.003   0.007  -0.000  -0.000  -0.000   0.013   0.004  -0.001   0.014
 -0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.002   0.002   0.003  -0.001
 -0.002  -0.002  -0.000   0.001  -0.000  -0.001   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.003  -0.003   0.003  -0.003
 -0.000  -0.001   0.000  -0.001   0.002   0.002   0.001   0.003  -0.004  -0.000  -0.000   0.000  -0.003   0.001   0.001   0.006
  0.002   0.002   0.000   0.002  -0.001   0.002  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.000  -0.000  -0.002   0.000  -0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.005  -0.001   0.002   0.001
  0.001  -0.000   0.000  -0.002  -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  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001   0.000
 -0.001   0.000  -0.000   0.002   0.002  -0.001   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   0.002  -0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.001  -0.000   0.000  -0.000  -0.003   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   0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.001


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


    FORLOC:  cpu time      0.0059: real time      0.0059
    FORNL :  cpu time      0.2656: real time      0.2665
    STRESS:  cpu time      2.7995: real time      2.8070
    FORCOR:  cpu time      0.4950: real time      0.4964
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1008.20640  1008.20640  1008.20640
  Ewald    -784.42706 -1967.10165 -4052.75133 -1964.39544   -20.59177 -3470.70068
  Hartree 22242.16077 21359.15946 19291.13505 -1843.19658  -144.94252 -3197.73326
  E(xc)   -4573.68623 -4573.36124 -4573.09184    -0.49401    -0.16963    -0.26405
  Local  -36867.68615-34806.51045-30625.08190  3831.13196   180.23316  6662.99843
  n-local   475.08183   454.80246   453.01947     0.12554     5.44069    -1.27421
  augment  3751.43519  3755.71233  3750.53055    -4.06712    -6.29659     2.96843
  Kinetic 14747.99314 14769.28969 14747.66001   -19.19547   -14.05042     3.89919
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.92211     0.19700    -0.37359    -0.09112    -0.37708    -0.10615
  in kB      -0.65071     0.13902    -0.26363    -0.06430    -0.26610    -0.07491
  external pressure =       -0.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2270.41
      direct lattice vectors                 reciprocal lattice vectors
    13.814361249  0.075248775  0.132369366     0.072166145  0.041953007 -0.000650532
    -6.839522996 11.764058532 -0.068228392    -0.000462691  0.084736351  0.000116897
     0.136287610 -0.018469744 13.927822911    -0.000688130  0.000016380  0.071805486

  length of vectors
    13.815200352 13.607968367 13.928501947     0.083477125  0.084737695  0.071808785


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.759E+03 -.298E+03 -.136E+03   0.761E+03 0.293E+03 0.132E+03   -.131E+01 0.514E+01 0.398E+01
   0.200E+03 -.565E+02 0.288E+03   -.199E+03 0.607E+02 -.282E+03   -.113E+01 -.423E+01 -.619E+01
   -.315E+02 -.314E+03 -.222E+03   0.336E+02 0.322E+03 0.229E+03   -.218E+01 -.884E+01 -.663E+01
   -.260E+03 0.238E+03 0.617E+03   0.269E+03 -.244E+03 -.639E+03   -.849E+01 0.652E+01 0.223E+02
   0.218E+03 0.219E+03 -.171E+03   -.219E+03 -.219E+03 0.171E+03   0.449E+00 -.485E+00 0.972E-04
   -.214E+02 -.254E+03 -.273E+03   0.189E+02 0.254E+03 0.273E+03   0.251E+01 -.359E-01 -.607E+00
   0.273E+03 0.887E+02 -.152E+03   -.264E+03 -.980E+02 0.148E+03   -.867E+01 0.933E+01 0.372E+01
   0.404E+02 0.229E+03 0.399E+03   -.500E+02 -.222E+03 -.393E+03   0.955E+01 -.655E+01 -.577E+01
   -.441E+02 0.340E+03 0.238E+03   0.437E+02 -.339E+03 -.236E+03   0.419E+00 -.290E+00 -.173E+01
   -.195E+03 -.174E+03 0.139E+03   0.195E+03 0.166E+03 -.141E+03   0.429E+00 0.862E+01 0.166E+01
   -.516E+01 0.271E+03 0.238E+03   0.135E+02 -.276E+03 -.235E+03   -.834E+01 0.545E+01 -.292E+01
   -.283E+03 0.467E+02 -.286E+03   0.282E+03 -.506E+02 0.278E+03   0.789E+00 0.390E+01 0.752E+01
   -.237E+02 -.260E+03 -.168E+03   0.194E+02 0.257E+03 0.171E+03   0.426E+01 0.313E+01 -.279E+01
   -.398E+02 0.225E+03 0.233E+03   0.367E+02 -.223E+03 -.232E+03   0.309E+01 -.143E+01 -.104E+01
   -.199E+03 -.288E+03 0.211E+03   0.198E+03 0.284E+03 -.213E+03   0.312E+00 0.406E+01 0.240E+01
   0.745E+02 0.220E+03 0.315E+03   -.724E+02 -.225E+03 -.316E+03   -.202E+01 0.424E+01 0.224E+00
   -.200E+03 0.842E+02 -.213E+03   0.200E+03 -.831E+02 0.216E+03   0.441E+00 -.110E+01 -.249E+01
   -.244E+03 -.727E+02 -.306E+03   0.242E+03 0.732E+02 0.300E+03   0.152E+01 -.420E+00 0.516E+01
   0.358E+03 -.594E+02 0.217E+03   -.359E+03 0.630E+02 -.206E+03   0.144E+01 -.349E+01 -.107E+02
   0.206E+03 -.324E+02 0.137E+03   -.205E+03 0.374E+02 -.142E+03   -.119E+01 -.495E+01 0.448E+01
   -.708E+01 -.261E+03 -.174E+03   -.317E+01 0.259E+03 0.180E+03   0.103E+02 0.154E+01 -.684E+01
   0.167E+03 0.198E+03 -.168E+03   -.170E+03 -.190E+03 0.172E+03   0.303E+01 -.845E+01 -.339E+01
   0.255E+01 -.271E+03 -.282E+03   0.291E+00 0.270E+03 0.277E+03   -.283E+01 0.441E+00 0.487E+01
   0.117E+03 0.239E+02 -.638E+02   -.116E+03 -.190E+02 0.635E+02   -.384E-01 -.527E+01 0.281E+00
   0.117E+03 0.679E+02 -.921E+02   -.116E+03 -.711E+02 0.897E+02   -.113E+01 0.325E+01 0.250E+01
   -.108E+03 -.115E+03 -.930E+02   0.104E+03 0.122E+03 0.977E+02   0.460E+01 -.730E+01 -.471E+01
   0.890E+02 -.800E+02 0.109E+03   -.894E+02 0.797E+02 -.107E+03   0.440E+00 0.237E+00 -.299E+01
   0.971E+02 -.757E+02 0.117E+03   -.967E+02 0.766E+02 -.121E+03   -.319E+00 -.898E+00 0.454E+01
   -.527E+02 0.661E+02 -.129E+03   0.543E+02 -.652E+02 0.128E+03   -.169E+01 -.851E+00 0.139E+01
   -.117E+03 0.725E+02 -.104E+03   0.118E+03 -.700E+02 0.102E+03   -.311E+00 -.243E+01 0.161E+01
   -.615E+02 0.906E+02 -.115E+03   0.614E+02 -.915E+02 0.113E+03   0.905E-01 0.913E+00 0.203E+01
   0.116E+03 0.141E+03 0.663E+02   -.117E+03 -.136E+03 -.665E+02   0.672E+00 -.561E+01 0.143E+00
   -.596E+02 -.332E+02 -.448E+02   0.554E+02 0.321E+02 0.490E+02   0.445E+01 0.118E+01 -.413E+01
   -.136E+03 -.365E+02 0.783E+02   0.141E+03 0.348E+02 -.777E+02   -.539E+01 0.179E+01 -.605E+00
   -.114E+03 -.504E+02 0.775E+02   0.115E+03 0.521E+02 -.784E+02   -.720E+00 -.165E+01 0.880E+00
   0.571E+02 -.713E+02 0.113E+03   -.563E+02 0.658E+02 -.119E+03   -.951E+00 0.602E+01 0.560E+01
   0.883E+02 0.502E+02 -.194E+02   -.861E+02 -.510E+02 0.232E+02   -.235E+01 0.908E+00 -.401E+01
   -.119E+03 0.200E+03 -.148E+03   0.154E+03 -.202E+03 0.153E+03   -.354E+02 0.195E+01 -.525E+01
   -.190E+03 0.223E+03 -.102E+03   0.207E+03 -.240E+03 0.979E+02   -.166E+02 0.167E+02 0.409E+01
   0.745E+02 -.140E+03 -.290E+03   -.552E+02 0.148E+03 0.315E+03   -.194E+02 -.818E+01 -.252E+02
   -.849E+02 -.144E+03 0.334E+03   0.107E+03 0.139E+03 -.357E+03   -.223E+02 0.525E+01 0.230E+02
   0.298E+03 -.199E+02 0.356E+03   -.294E+03 0.526E+02 -.385E+03   -.367E+01 -.327E+02 0.289E+02
   0.452E+02 -.136E+03 -.354E+03   -.255E+02 0.148E+03 0.381E+03   -.197E+02 -.119E+02 -.272E+02
   -.123E+03 -.113E+03 0.272E+03   0.153E+03 0.939E+02 -.282E+03   -.302E+02 0.193E+02 0.102E+02
   -.120E+03 -.213E+03 -.231E+03   0.133E+03 0.228E+03 0.237E+03   -.132E+02 -.159E+02 -.669E+01
   0.182E+03 -.209E+03 0.135E+03   -.201E+03 0.225E+03 -.134E+03   0.182E+02 -.161E+02 -.883E+00
   0.143E+03 -.237E+03 0.656E+02   -.155E+03 0.256E+03 -.570E+02   0.117E+02 -.185E+02 -.868E+01
   -.261E+03 -.464E+02 -.117E+03   0.281E+03 0.344E+02 0.114E+03   -.203E+02 0.121E+02 0.253E+01
   -.614E+02 -.159E+03 0.343E+03   0.842E+02 0.150E+03 -.367E+03   -.229E+02 0.873E+01 0.237E+02
   0.934E+02 0.114E+03 -.337E+03   -.110E+03 -.101E+03 0.364E+03   0.162E+02 -.125E+02 -.274E+02
   0.247E+02 0.153E+03 0.162E+03   -.547E+02 -.167E+03 -.174E+03   0.300E+02 0.143E+02 0.122E+02
   0.507E+02 0.129E+03 -.347E+03   -.723E+02 -.123E+03 0.373E+03   0.217E+02 -.615E+01 -.259E+02
   -.195E+03 0.159E+03 0.289E+03   0.191E+03 -.174E+03 -.310E+03   0.411E+01 0.150E+02 0.209E+02
   0.100E+03 0.138E+03 -.309E+03   -.123E+03 -.129E+03 0.328E+03   0.223E+02 -.914E+01 -.192E+02
   -.654E+02 0.160E+03 0.307E+03   0.453E+02 -.172E+03 -.331E+03   0.201E+02 0.127E+02 0.241E+02
   0.135E+02 -.261E+03 0.132E+02   -.257E+02 0.269E+03 -.102E+02   0.123E+02 -.799E+01 -.311E+01
   -.847E+02 -.175E+03 -.173E+03   0.830E+02 0.181E+03 0.185E+03   0.165E+01 -.536E+01 -.122E+02
   0.391E+03 -.471E+02 0.219E+03   -.420E+03 0.328E+02 -.230E+03   0.298E+02 0.143E+02 0.110E+02
   -.127E+03 0.354E+03 -.192E+02   0.152E+03 -.370E+03 0.330E+02   -.260E+02 0.161E+02 -.139E+02
   -.484E+02 -.106E+03 -.215E+03   0.489E+02 0.106E+03 0.216E+03   -.432E+00 0.235E+00 -.171E+00
   0.344E+03 0.752E+02 0.144E+03   -.366E+03 -.103E+03 -.147E+03   0.220E+02 0.277E+02 0.308E+01
   -.196E+03 0.263E+03 0.109E+03   0.231E+03 -.273E+03 -.113E+03   -.351E+02 0.910E+01 0.421E+01
   0.424E+03 0.293E+02 -.127E+03   -.447E+03 -.305E+02 0.140E+03   0.230E+02 0.127E+01 -.125E+02
   0.212E+01 0.384E+03 -.122E+03   0.157E+02 -.400E+03 0.146E+03   -.179E+02 0.161E+02 -.246E+02
   0.704E+02 -.362E+03 0.578E+02   -.923E+02 0.377E+03 -.762E+02   0.220E+02 -.149E+02 0.184E+02
   -.373E+03 0.810E+02 -.881E+01   0.398E+03 -.658E+02 -.545E+01   -.255E+02 -.152E+02 0.143E+02
   0.154E+03 -.343E+03 -.144E+01   -.185E+03 0.358E+03 -.907E+01   0.307E+02 -.156E+02 0.106E+02
   0.555E+02 -.347E+03 0.104E+03   -.808E+02 0.362E+03 -.126E+03   0.254E+02 -.157E+02 0.222E+02
   -.313E+03 -.937E+02 -.219E+03   0.333E+03 0.125E+03 0.227E+03   -.194E+02 -.311E+02 -.851E+01
   -.257E+03 -.959E+02 -.163E+03   0.269E+03 0.115E+03 0.157E+03   -.120E+02 -.194E+02 0.642E+01
   0.312E+03 0.341E+03 -.193E+03   -.317E+03 -.372E+03 0.205E+03   0.506E+01 0.320E+02 -.118E+02
   0.619E+02 0.201E+03 0.113E+03   -.606E+02 -.205E+03 -.121E+03   -.137E+01 0.456E+01 0.873E+01
   0.444E+02 0.127E+03 0.220E+03   -.633E+02 -.116E+03 -.221E+03   0.190E+02 -.104E+02 0.101E+01
   -.978E+02 -.245E+03 -.402E+03   0.108E+03 0.254E+03 0.424E+03   -.101E+02 -.895E+01 -.215E+02
   -.715E+02 -.301E+03 -.360E+03   0.744E+02 0.316E+03 0.377E+03   -.289E+01 -.145E+02 -.171E+02
   0.187E+03 0.140E+03 -.315E+03   -.215E+03 -.125E+03 0.339E+03   0.272E+02 -.153E+02 -.243E+02
   0.876E+01 0.209E+03 0.316E+03   -.295E+02 -.221E+03 -.341E+03   0.208E+02 0.116E+02 0.248E+02
   -.655E+02 0.150E+03 0.576E+02   0.804E+02 -.192E+03 -.599E+02   -.148E+02 0.421E+02 0.245E+01
   0.871E+02 0.246E+03 -.374E+03   -.993E+02 -.246E+03 0.406E+03   0.122E+02 -.808E-01 -.328E+02
   0.481E+02 0.328E+03 0.358E+03   -.521E+02 -.342E+03 -.375E+03   0.396E+01 0.145E+02 0.170E+02
   0.236E+03 -.104E+02 -.234E+03   -.243E+03 -.132E+02 0.260E+03   0.716E+01 0.236E+02 -.255E+02
   -.147E+03 -.117E+03 0.317E+03   0.167E+03 0.948E+02 -.339E+03   -.201E+02 0.224E+02 0.214E+02
   -.152E+03 -.167E+03 0.368E+03   0.172E+03 0.158E+03 -.398E+03   -.198E+02 0.896E+01 0.300E+02
   -.310E+02 -.164E+03 -.361E+03   0.504E+02 0.168E+03 0.386E+03   -.195E+02 -.400E+01 -.250E+02
   0.126E+03 0.257E+03 0.502E+03   -.136E+03 -.270E+03 -.527E+03   0.948E+01 0.133E+02 0.256E+02
   0.241E+03 -.310E+02 0.292E+03   -.240E+03 0.544E+02 -.308E+03   -.145E+01 -.234E+02 0.158E+02
   -.139E+03 0.285E+02 -.374E+03   0.137E+03 -.476E+02 0.399E+03   0.295E+01 0.192E+02 -.250E+02
   0.221E+03 -.348E+02 0.233E+03   -.219E+03 0.614E+02 -.236E+03   -.294E+01 -.267E+02 0.329E+01
   0.175E+03 0.916E+02 0.327E+03   -.173E+03 -.798E+02 -.344E+03   -.286E+01 -.119E+02 0.174E+02
   -.180E+03 0.283E+02 -.315E+03   0.173E+03 -.533E+02 0.330E+03   0.739E+01 0.251E+02 -.149E+02
   -.309E+03 0.498E+02 -.277E+03   0.313E+03 -.738E+02 0.287E+03   -.474E+01 0.240E+02 -.105E+02
   0.166E+03 -.386E+03 -.962E+01   -.174E+03 0.406E+03 0.132E+02   0.764E+01 -.203E+02 -.339E+01
   0.197E+03 -.438E+03 0.428E+02   -.203E+03 0.462E+03 -.451E+02   0.564E+01 -.246E+02 0.225E+01
   0.826E+02 0.180E+03 -.465E+02   -.793E+02 -.185E+03 0.238E+02   -.344E+01 0.486E+01 0.227E+02
   0.191E+02 -.161E+03 -.148E+03   -.324E+02 0.174E+03 0.119E+03   0.133E+02 -.131E+02 0.284E+02
   0.934E+02 0.113E+03 -.511E+02   -.901E+02 -.106E+03 0.248E+02   -.321E+01 -.790E+01 0.265E+02
   0.324E+03 0.315E+03 0.976E+02   -.342E+03 -.328E+03 -.109E+03   0.181E+02 0.123E+02 0.117E+02
   -.321E+03 -.658E+02 -.466E+02   0.343E+03 0.770E+02 0.234E+02   -.217E+02 -.112E+02 0.232E+02
   -.359E+03 -.121E+03 -.271E+02   0.375E+03 0.135E+03 0.285E+01   -.169E+02 -.147E+02 0.244E+02
   -.372E+01 -.312E+03 -.778E+02   0.176E+01 0.335E+03 0.587E+02   0.195E+01 -.228E+02 0.191E+02
   0.306E+03 0.832E+02 0.388E+02   -.321E+03 -.965E+02 -.128E+02   0.150E+02 0.133E+02 -.261E+02
   -.212E+02 0.196E+03 0.220E+02   0.218E+02 -.197E+03 0.168E+01   -.677E+00 0.459E+00 -.236E+02
   0.361E+03 0.125E+03 0.154E+03   -.381E+03 -.142E+03 -.148E+03   0.207E+02 0.169E+02 -.611E+01
   0.307E+03 -.151E+02 0.557E+02   -.338E+03 0.136E+02 -.600E+02   0.314E+02 0.152E+01 0.435E+01
   -.268E+03 0.456E+03 -.972E+02   0.279E+03 -.479E+03 0.105E+03   -.113E+02 0.235E+02 -.827E+01
   -.983E+02 0.384E+03 0.230E+02   0.103E+03 -.407E+03 -.176E+02   -.424E+01 0.233E+02 -.540E+01
   -.225E+03 -.225E+03 0.391E+02   0.246E+03 0.237E+03 -.119E+02   -.212E+02 -.125E+02 -.276E+02
   -.180E+03 -.247E+03 0.574E+02   0.184E+03 0.261E+03 -.343E+02   -.369E+01 -.143E+02 -.231E+02
   -.597E+02 -.120E+03 0.602E+02   0.565E+02 0.111E+03 -.408E+02   0.316E+01 0.933E+01 -.194E+02
 -----------------------------------------------------------------------------------------------
   -.163E+02 -.270E+02 -.457E+01   0.236E-11 -.176E-11 0.166E-11   0.162E+02 0.272E+02 0.506E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87284      7.25572      7.93186         0.016274     -0.136922      0.004639
     -1.20265      2.69639     12.28644         0.014853     -0.047229     -0.192562
     12.20657      2.84089      1.56633        -0.051133      0.060168      0.023534
      2.61438     10.11183      5.40152         0.417067      0.118508     -0.095312
      4.01620      3.79617      6.27949        -0.117513     -0.084441     -0.052868
     -1.25289     10.52739     10.82529         0.032536      0.076517      0.026443
      5.11870      9.23755      1.60158         0.076293     -0.035632     -0.009348
      8.30404      1.39761      3.06362        -0.044284      0.022949     -0.092414
      8.66073      9.02411     12.70470         0.042912      0.003867     -0.090215
     -3.70574     11.59387     12.65864         0.099183      0.030196     -0.026251
      5.58641      8.96806     12.47077        -0.027188      0.040800     -0.087585
      8.31054      9.20912      1.72935         0.019924     -0.013430     -0.025558
      1.46640      2.75113      1.69291         0.001578     -0.024632     -0.043079
     -1.24225      5.22690      7.56495         0.060439     -0.046692     -0.076503
      9.75303      4.13965      3.26022        -0.005077      0.024857      0.038880
      5.36571      1.42157      3.00951         0.032536     -0.060910      0.057261
      1.75835      5.25469     10.88163         0.020200      0.042557      0.156228
      8.57459      1.31814      6.01506        -0.026694      0.075063     -0.001851
     -1.48033     10.54705      7.82525        -0.069871      0.075929      0.061592
      5.21985      6.86327      3.43375         0.023025     -0.021071      0.040369
      1.82988     10.58654     10.86692         0.002382      0.015844      0.044995
     -2.70948      7.86618     10.71245         0.080402      0.031488     -0.046607
      8.49373      6.42787      6.49230         0.015433     -0.044856      0.006762
     -1.29633      5.19598     10.79321         0.072750     -0.072453     -0.042265
      5.61807      1.34862      6.23729        -0.038213     -0.076209      0.016576
      5.41965      6.54442      6.58108         0.056056     -0.094495      0.020941
     -2.90183      7.76262      7.57398         0.031035     -0.020156      0.060449
      3.73882      4.01453      3.25111         0.050418      0.001133     -0.117365
      3.23005      7.92226     10.90017         0.040941      0.158357      0.124953
     10.22362      3.95821      6.32579         0.047645      0.131692     -0.019486
      2.96750      0.07595      1.87498        -0.048291     -0.015213      0.022672
      1.80940      5.17842      7.62953         0.060106     -0.172180     -0.086336
      1.68575     10.30526      7.70641        -0.006584      0.020978      0.150980
      1.85572      2.62820     12.41074        -0.168096      0.032071      0.050691
      8.22527      6.65585      3.29486         0.027766      0.118551      0.022408
     11.08042      0.06480     12.30843        -0.104606      0.219861     -0.028087
     10.72632      0.24883      1.39494        -0.070380      0.035490     -0.038061
     11.94491      1.15450      1.53000         0.034497      0.013392     -0.023821
     -1.33965      8.91222     10.62071        -0.031464     -0.029619     -0.019390
      0.09761      5.36520     11.38601        -0.051366      0.021152      0.107686
     -1.83326      6.77731      7.03774        -0.061686     -0.046065     -0.012196
      2.44551      6.40362      7.00904         0.004448      0.075268     -0.126109
      7.03399      1.59384      6.78414         0.029245     -0.003371     -0.019306
      5.20538     10.71235     12.08011         0.063018     -0.045910     -0.016142
      6.62919      9.67291      1.83547        -0.086001      0.005433      0.018264
     -5.07348     10.57763     12.66801         0.004746     -0.024503      0.011446
      8.51552      2.93538      3.42056        -0.044833      0.021909     -0.004857
      5.12527      4.96674      6.37077         0.009849      0.031685      0.031196
      4.72843      3.03070      2.64490        -0.023484      0.021856     -0.013265
      2.43250      9.08598     11.50877        -0.008829      0.001566     -0.035534
      0.23151     10.07487      7.48176        -0.048006      0.022913      0.109653
      9.17887      4.87426      6.98435        -0.008719     -0.006930     -0.031500
      0.34941      2.39382     11.95802         0.022135     -0.013367     -0.000770
      1.97550      1.19700      2.24543         0.008403     -0.016957      0.009585
      6.78606      6.44810      2.79389         0.007316     -0.018584      0.036505
     10.98599      3.50872      2.27122         0.058119     -0.008694     -0.078302
     -2.29646     11.08729     11.87771        -0.065351      0.007411      0.086235
     -1.81861      3.78497     11.25512         0.026770     -0.034863      0.006320
     11.55478      4.03459      7.07322        -0.049901     -0.035833      0.004156
      6.71143      3.04801      9.86216        -0.012031     -0.014356     -0.039385
     -1.76238     11.76981      6.58304         0.015907      0.033937     -0.096056
      4.69362      8.03247     11.28020        -0.058465     -0.060502      0.087895
      4.53107      8.23627      2.70671        -0.019899      0.095332     -0.049640
      4.18385      0.19013      2.80908        -0.024547      0.026192      0.009698
     -4.20381      7.60723      6.77939        -0.079593     -0.079277      0.009014
      2.36680      3.80953     11.60500         0.121618      0.007695     -0.019144
      2.39878      3.96391      2.55704         0.004515     -0.010551      0.032634
      9.85625      0.04273     11.43998         0.000548     -0.026900     -0.021247
      8.67530      8.07950      3.05307        -0.024654     -0.067403      0.042368
      2.20694     11.42567      6.63257         0.017306      0.103579      0.109191
      2.71304      3.94204      7.23008        -0.135439      0.098601      0.019633
     -4.05820      8.37681     11.55350        -0.091117      0.055045      0.101572
      9.49159      0.86501      2.00655         0.008539     -0.022908     -0.049641
     -0.18712      2.98282      2.06755         0.045406     -0.004372      0.020546
      0.25288     10.93985     11.27581         0.016972     -0.013413     -0.124675
     -2.24673      6.23198     11.29512        -0.029517      0.122906      0.006933
      0.42041      4.94103      7.06500        -0.010736     -0.021936     -0.069869
      2.45492      9.20371      6.86169         0.084333     -0.138975      0.074646
      4.69486      2.44175      6.86378         0.037008      0.020083     -0.026605
      7.19571      8.62660     12.16552        -0.023899      0.007419      0.008893
      4.15742     10.65594      1.91028         0.019630     -0.029561      0.027870
      2.61857      1.40350     12.04256         0.109765     -0.168268      0.008763
      9.15058      5.64247      2.62442        -0.014688     -0.015693     -0.030206
      6.85132      6.60067      7.13519        -0.048135      0.005688      0.012371
      6.91456      1.06798      2.36799         0.122660      0.049755      0.030936
     -2.40004      9.17949      7.33174        -0.055200      0.032655     -0.022344
      2.66425      6.60282     11.42825         0.052637      0.044685      0.045246
      4.25127      5.42632      3.26189        -0.037811     -0.033084      0.050178
     11.78397      1.41135     12.06549         0.004807     -0.083766      0.030647
     -4.52158     10.50506      2.05117         0.034939      0.033792      0.005084
      9.74170      2.49677      6.43851        -0.018303     -0.083524     -0.022992
     -1.47283      3.13838     13.77480         0.009475      0.035786      0.215060
     -1.52229     11.21962      9.36431        -0.080596     -0.064337     -0.051177
     -1.20449      5.11243      9.28489        -0.068575      0.020984      0.004182
      3.08447      8.01647      9.38275        -0.073364      0.053758     -0.163929
      5.62351      1.55352      4.74789         0.031551     -0.006606      0.094694
      4.74994      8.83027      0.10920        -0.000124      0.024795      0.004001
      3.45300      0.29281      0.45074        -0.033251      0.017732      0.008455
     10.44313      4.35489      4.87422        -0.026232     -0.028669      0.100436
      5.31701      7.16798      5.18824        -0.013669      0.053953     -0.057065
     -3.16872      7.47298      9.03401        -0.037584     -0.034840     -0.036523
      1.80999      5.18894      9.14192         0.015382     -0.053884      0.130834
      3.49455      3.58684      4.75919         0.020668      0.012402      0.023067
     10.49185      0.12110     13.79498         0.051758     -0.047780      0.008218
      8.74943      8.45051      0.26779        -0.003183      0.024523      0.038162
      8.57566      0.57674      4.45031        -0.004453     -0.058369     -0.000055
      2.16663     10.63852      9.07256        -0.060586     -0.048033     -0.289476
      1.84691      2.95902     13.89301        -0.024124     -0.038140      0.010964
      8.23898      6.36130      4.80008        -0.068380     -0.034389     -0.000635
 -----------------------------------------------------------------------------------
    total drift:                               -0.130407      0.140289      0.487524


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -995.95499617 eV

  energy  without entropy=     -995.95360124  energy(sigma->0) =     -995.95429871
 
 d Force = 0.1347011E-01[ 0.113E-01, 0.157E-01]  d Energy = 0.1415953E-01-0.689E-03
 d Force = 0.5506868E+01[ 0.564E+01, 0.537E+01]  d Ewald  = 0.5752190E+01-0.245E+00


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


    POTLOK:  cpu time      2.3033: real time      2.3117


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


 stress matrix after NEB project (eV)
     -0.92211     -0.09144     -0.10615
     -0.09112      0.19700     -0.37976
     -0.10810     -0.37708     -0.37359
  FORCES: max atom, RMS     0.443930    0.114966
  FORCE total and by dimension    1.200284    0.417067
  Stress total and by dimension    1.163909    0.922108
 Conjugate gradient step on ions:
 trial-energy change:   -0.014160  1 .order   -0.013472   -0.015704   -0.011241
  (g-gl).g = 0.131E+00      g.g   = 0.106E+00  gl.gl    = 0.101E+00
 g(Force)  = 0.105E+00   g(Stress)= 0.702E-03 ortho     =-0.117E-02
 gamma     =   1.30224
 trial     =   0.15085
 opt step  =   0.28824  (harmonic =   0.53084) maximal distance =0.04066206
 next E    =  -995.960635   (d E  =  -0.01980)


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


    WAVPRE:  cpu time      0.0194: real time      0.0197
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44279.53 KBytes
  max/ min on nodes  :       1635.85        993.15

    ORTHCH:  cpu time      0.1697: real time      0.1701
    POTLOK:  cpu time      2.2652: real time      2.2711
    EDDIAG:  cpu time      0.4946: real time      0.4961
     LOOP+:  cpu time    136.9268: real time    137.3056


--------------------------------------- Ionic step       10  -------------------------------------------




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


    TRIAL :  cpu time      2.7980: real time      2.8055
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8072: real time      2.8148

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.2496806E-01  (-0.1220293E+01)
 number of electron     771.0000047 magnetization       2.9945362
 augmentation part      163.8036866 magnetization       0.8916204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62887.07942949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.05330605
  PAW double counting   =     84287.08568502   -91722.49619732
  entropy T*S    EENTRO =        -0.00192444
  eigenvalues    EBANDS =    -21652.54671368
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93001830 eV

  energy without entropy =     -995.92809387  energy(sigma->0) =     -995.92905608


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




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


    TRIAL :  cpu time      3.1470: real time      3.1555
    CORREC:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.1490: real time      3.1575

 eigenvalue-minimisations  :  3610
 total energy-change (2. order) :-0.3225222E-01  (-0.3225218E-01)
 number of electron     771.0000047 magnetization       2.9945362
 augmentation part      163.8036866 magnetization       0.8916204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62887.07942949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.05330605
  PAW double counting   =     84287.08568502   -91722.49619732
  entropy T*S    EENTRO =        -0.00192784
  eigenvalues    EBANDS =    -21652.57896250
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96227052 eV

  energy without entropy =     -995.96034268  energy(sigma->0) =     -995.96130660


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




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


    TRIAL :  cpu time      3.2262: real time      3.2349
    CORREC:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.2283: real time      3.2370

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.6684393E-02  (-0.6684391E-02)
 number of electron     771.0000047 magnetization       2.9945362
 augmentation part      163.8036866 magnetization       0.8916204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62887.07942949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.05330605
  PAW double counting   =     84287.08568502   -91722.49619732
  entropy T*S    EENTRO =        -0.00192790
  eigenvalues    EBANDS =    -21652.58564682
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96895491 eV

  energy without entropy =     -995.96702701  energy(sigma->0) =     -995.96799096


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




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


    TRIAL :  cpu time      3.1350: real time      3.1434
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.1370: real time      3.1454

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.2574705E-03  (-0.2574708E-03)
 number of electron     771.0000047 magnetization       2.9945362
 augmentation part      163.8036866 magnetization       0.8916204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62887.07942949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.05330605
  PAW double counting   =     84287.08568502   -91722.49619732
  entropy T*S    EENTRO =        -0.00192791
  eigenvalues    EBANDS =    -21652.58590429
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96921239 eV

  energy without entropy =     -995.96728448  energy(sigma->0) =     -995.96824843


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    TRIAL :  cpu time      2.4024: real time      2.4091
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1465: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      2.5505: real time      2.5579

 eigenvalue-minimisations  :  2350
 total energy-change (2. order) :-0.2571978E-04  (-0.2572043E-04)
 number of electron     771.0000055 magnetization       2.9920117
 augmentation part      163.8020027 magnetization       0.8904550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62887.07942949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.05330605
  PAW double counting   =     84287.08568502   -91722.49619732
  entropy T*S    EENTRO =        -0.00192791
  eigenvalues    EBANDS =    -21652.58593001
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96923810 eV

  energy without entropy =     -995.96731020  energy(sigma->0) =     -995.96827415


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5160: real time      0.5172
    SETDIJ:  cpu time      1.7584: real time      1.7630
    TRIAL :  cpu time      1.8050: real time      1.8102
    CORREC:  cpu time      3.0802: real time      3.0886
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.3030: real time      7.3233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5351997E-02  (-0.1957266E-03)
 number of electron     771.0000055 magnetization       2.9923442
 augmentation part      163.7989412 magnetization       0.8905282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62888.04127068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.09408504
  PAW double counting   =     84280.11784519   -91715.53454244
  entropy T*S    EENTRO =        -0.00185941
  eigenvalues    EBANDS =    -21651.65333085
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96388611 eV

  energy without entropy =     -995.96202670  energy(sigma->0) =     -995.96295640


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4522: real time      0.4535
    SETDIJ:  cpu time      1.7532: real time      1.7576
    TRIAL :  cpu time      1.8817: real time      1.8871
    CORREC:  cpu time      3.1181: real time      3.1264
    CHARGE:  cpu time      0.1423: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.3487: real time      7.3689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1907522E-03  (-0.1215021E-02)
 number of electron     771.0000055 magnetization       2.9951103
 augmentation part      163.8022510 magnetization       0.8922013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62887.40616849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.07171719
  PAW double counting   =     84279.42278041   -91714.52138728
  entropy T*S    EENTRO =        -0.00126746
  eigenvalues    EBANDS =    -21652.58441483
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96407686 eV

  energy without entropy =     -995.96280940  energy(sigma->0) =     -995.96344313


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4462: real time      0.4487
    SETDIJ:  cpu time      1.7773: real time      1.7820
    TRIAL :  cpu time      1.8471: real time      1.8523
    CORREC:  cpu time      3.2005: real time      3.2090
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.4108: real time      7.4320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1235271E-02  (-0.2214917E-03)
 number of electron     771.0000055 magnetization       2.9953277
 augmentation part      163.8022711 magnetization       0.8927651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62887.06499834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.07976412
  PAW double counting   =     84278.82345328   -91714.20662006
  entropy T*S    EENTRO =        -0.00121904
  eigenvalues    EBANDS =    -21652.65089921
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96531213 eV

  energy without entropy =     -995.96409309  energy(sigma->0) =     -995.96470261


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4445: real time      0.4455
    SETDIJ:  cpu time      1.7965: real time      1.8011
    TRIAL :  cpu time      1.7876: real time      1.7926
    CORREC:  cpu time      3.1732: real time      3.1818
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.3535: real time      7.3737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2174208E-03  (-0.1642625E-03)
 number of electron     771.0000055 magnetization       2.9953542
 augmentation part      163.8001977 magnetization       0.8929564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62887.16262167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.08253906
  PAW double counting   =     84279.08283592   -91714.52972330
  entropy T*S    EENTRO =        -0.00121327
  eigenvalues    EBANDS =    -21652.49259607
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96552955 eV

  energy without entropy =     -995.96431628  energy(sigma->0) =     -995.96492292


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




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


    POTLOK:  cpu time      0.5209: real time      0.5223
    SETDIJ:  cpu time      1.7917: real time      1.7964
    TRIAL :  cpu time      1.7905: real time      1.7953
    CORREC:  cpu time      3.1870: real time      3.1960
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.4417: real time      7.4624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1572809E-03  (-0.2052239E-03)
 number of electron     771.0000055 magnetization       2.9951756
 augmentation part      163.7995472 magnetization       0.8927773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62886.91925249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.07171710
  PAW double counting   =     84279.01857392   -91714.30925557
  entropy T*S    EENTRO =        -0.00125366
  eigenvalues    EBANDS =    -21652.88151207
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96568683 eV

  energy without entropy =     -995.96443317  energy(sigma->0) =     -995.96506000


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4433: real time      0.4443
    SETDIJ:  cpu time      1.8213: real time      1.8260
    TRIAL :  cpu time      1.8890: real time      1.8944
    CORREC:  cpu time      3.1687: real time      3.1773
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.4635: real time      7.4837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2039020E-03  (-0.9406313E-04)
 number of electron     771.0000055 magnetization       2.9949778
 augmentation part      163.8005492 magnetization       0.8925315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62886.92209498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.06973430
  PAW double counting   =     84279.32389773   -91714.59177436
  entropy T*S    EENTRO =        -0.00129789
  eigenvalues    EBANDS =    -21652.89965532
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96589074 eV

  energy without entropy =     -995.96459285  energy(sigma->0) =     -995.96524179


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4454: real time      0.4467
    SETDIJ:  cpu time      1.7975: real time      1.8023
    TRIAL :  cpu time      1.9489: real time      1.9543
    CORREC:  cpu time      3.1988: real time      3.2074
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.5346: real time      7.5552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9184601E-04  (-0.1721288E-03)
 number of electron     771.0000055 magnetization       2.9943923
 augmentation part      163.8010398 magnetization       0.8918327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62887.08850451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.07421619
  PAW double counting   =     84279.64704753   -91715.00958252
  entropy T*S    EENTRO =        -0.00142684
  eigenvalues    EBANDS =    -21652.64311694
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96598258 eV

  energy without entropy =     -995.96455574  energy(sigma->0) =     -995.96526916


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5070: real time      0.5081
    SETDIJ:  cpu time      1.7881: real time      1.7928
    TRIAL :  cpu time      1.7956: real time      1.8007
    CORREC:  cpu time      3.1707: real time      3.1793
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.4190: real time      7.4391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1526546E-03  (-0.5664590E-04)
 number of electron     771.0000055 magnetization       2.9941280
 augmentation part      163.8018608 magnetization       0.8916814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62887.01294037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.06480126
  PAW double counting   =     84279.83452975   -91715.17799868
  entropy T*S    EENTRO =        -0.00148425
  eigenvalues    EBANDS =    -21652.72835589
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96613524 eV

  energy without entropy =     -995.96465099  energy(sigma->0) =     -995.96539311


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4687: real time      0.4701
    SETDIJ:  cpu time      1.7912: real time      1.7959
    TRIAL :  cpu time      1.8126: real time      1.8175
    CORREC:  cpu time      3.0888: real time      3.0971
    CHARGE:  cpu time      0.1413: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time      7.3040: real time      7.3239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5918130E-04  (-0.3533202E-04)
 number of electron     771.0000055 magnetization       2.9941037
 augmentation part      163.8022401 magnetization       0.8918681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62887.11968908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.06630777
  PAW double counting   =     84280.02967072   -91715.43205067
  entropy T*S    EENTRO =        -0.00148934
  eigenvalues    EBANDS =    -21652.56420445
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96619442 eV

  energy without entropy =     -995.96470508  energy(sigma->0) =     -995.96544975


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4434: real time      0.4445
    SETDIJ:  cpu time      1.7896: real time      1.7943
    TRIAL :  cpu time      1.9410: real time      1.9465
    CORREC:  cpu time      3.1541: real time      3.1626
    CHARGE:  cpu time      0.1393: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.4687: real time      7.4891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3523813E-04  (-0.3551305E-04)
 number of electron     771.0000055 magnetization       2.9942183
 augmentation part      163.8015652 magnetization       0.8921403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62887.23596848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.07085487
  PAW double counting   =     84280.11332322   -91715.55918508
  entropy T*S    EENTRO =        -0.00146413
  eigenvalues    EBANDS =    -21652.40902039
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96622966 eV

  energy without entropy =     -995.96476552  energy(sigma->0) =     -995.96549759


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4540: real time      0.4553
    SETDIJ:  cpu time      1.7810: real time      1.7855
    TRIAL :  cpu time      1.9083: real time      1.9154
    CORREC:  cpu time      3.3647: real time      3.3739
    CHARGE:  cpu time      0.1498: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.6589: real time      7.6815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3444236E-04  (-0.2824257E-04)
 number of electron     771.0000055 magnetization       2.9943895
 augmentation part      163.8008455 magnetization       0.8922693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62887.19354221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.07061787
  PAW double counting   =     84279.96098146   -91715.35121138
  entropy T*S    EENTRO =        -0.00142647
  eigenvalues    EBANDS =    -21652.50690125
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96626410 eV

  energy without entropy =     -995.96483763  energy(sigma->0) =     -995.96555086


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




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4703: real time      0.4714
    SETDIJ:  cpu time      1.7832: real time      1.7879
    TRIAL :  cpu time      1.7924: real time      1.7974
    CORREC:  cpu time      3.0949: real time      3.1032
    CHARGE:  cpu time      0.1458: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.2878: real time      7.3076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2598859E-04  (-0.2145296E-04)
 number of electron     771.0000055 magnetization       2.9945374
 augmentation part      163.8010143 magnetization       0.8922899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62887.10845972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.06914126
  PAW double counting   =     84279.75686980   -91715.07910990
  entropy T*S    EENTRO =        -0.00139378
  eigenvalues    EBANDS =    -21652.65856061
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96629009 eV

  energy without entropy =     -995.96489631  energy(sigma->0) =     -995.96559320


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




--------------------------------------- Iteration     10(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5092: real time      0.5106
    SETDIJ:  cpu time      1.7906: real time      1.7951
    TRIAL :  cpu time      1.8169: real time      1.8221
    CORREC:  cpu time      3.0883: real time      3.0965
    CHARGE:  cpu time      0.1463: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.3523: real time      7.3724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2022380E-04  (-0.1768080E-04)
 number of electron     771.0000055 magnetization       2.9946745
 augmentation part      163.8016145 magnetization       0.8922668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62887.13709388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.07182551
  PAW double counting   =     84279.69569419   -91715.02826950
  entropy T*S    EENTRO =        -0.00136318
  eigenvalues    EBANDS =    -21652.62232840
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96631031 eV

  energy without entropy =     -995.96494713  energy(sigma->0) =     -995.96562872


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




--------------------------------------- Iteration     10(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4652: real time      0.4666
    SETDIJ:  cpu time      1.7903: real time      1.7950
    TRIAL :  cpu time      1.9219: real time      1.9273
    CORREC:  cpu time      3.2652: real time      3.2740
    CHARGE:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.5856: real time      7.6067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1823161E-04  (-0.1972664E-04)
 number of electron     771.0000055 magnetization       2.9948360
 augmentation part      163.8017879 magnetization       0.8922772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62887.18848451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.07532472
  PAW double counting   =     84279.67861497   -91715.05124062
  entropy T*S    EENTRO =        -0.00132665
  eigenvalues    EBANDS =    -21652.53443547
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96632854 eV

  energy without entropy =     -995.96500189  energy(sigma->0) =     -995.96566521


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




--------------------------------------- Iteration     10(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4464: real time      0.4491
    SETDIJ:  cpu time      1.7850: real time      1.7894
    TRIAL :  cpu time      1.9085: real time      1.9138
    CORREC:  cpu time      3.1393: real time      3.1478
    CHARGE:  cpu time      0.1420: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.4222: real time      7.4441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1877869E-04  (-0.1200581E-04)
 number of electron     771.0000055 magnetization       2.9948707
 augmentation part      163.8020107 magnetization       0.8923652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62887.10846206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.07407375
  PAW double counting   =     84279.53207391   -91714.88810740
  entropy T*S    EENTRO =        -0.00131818
  eigenvalues    EBANDS =    -21652.62985441
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96634732 eV

  energy without entropy =     -995.96502914  energy(sigma->0) =     -995.96568823


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




--------------------------------------- Iteration     10(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5029: real time      0.5041
    SETDIJ:  cpu time      1.7835: real time      1.7882
    TRIAL :  cpu time      1.7828: real time      1.7880
    CORREC:  cpu time      3.1014: real time      3.1098
    CHARGE:  cpu time      0.1434: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.3153: real time      7.3352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1179051E-04  (-0.9008467E-05)
 number of electron     771.0000055 magnetization       2.9947726
 augmentation part      163.8023784 magnetization       0.8924534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62887.08281098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.07378153
  PAW double counting   =     84279.49922608   -91714.85775140
  entropy T*S    EENTRO =        -0.00133913
  eigenvalues    EBANDS =    -21652.65274171
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96635911 eV

  energy without entropy =     -995.96501998  energy(sigma->0) =     -995.96568954


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




--------------------------------------- Iteration     10(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4751: real time      0.4762
    SETDIJ:  cpu time      1.7950: real time      1.7998
    TRIAL :  cpu time      1.8606: real time      1.8661
    CORREC:  cpu time      3.0706: real time      3.0789
    EDDIAG:  cpu time      0.5180: real time      0.5194
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.8570: real time      7.8786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8694886E-05  (-0.6735297E-05)
 number of electron     771.0000055 magnetization       2.9946064
 augmentation part      163.8022600 magnetization       0.8924524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.18366274
  Ewald energy   TEWEN  =     -6809.40524880
  -Hartree energ DENC   =    -62887.14952123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.07583973
  PAW double counting   =     84279.61575390   -91715.00951763
  entropy T*S    EENTRO =        -0.00137490
  eigenvalues    EBANDS =    -21652.55283899
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96636781 eV

  energy without entropy =     -995.96499291  energy(sigma->0) =     -995.96568036


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


  average scaling for gradient   0.4090


 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 -90.3414       2 -53.9946       3 -52.7394       4 -54.6303       5 -54.3857
       6 -50.7125       7 -51.9270       8 -52.7279       9 -50.1302      10-103.8327
      11-104.3532      12-103.9737      13-105.2822      14-105.8762      15-104.9217
      16-105.4005      17-105.7493      18-106.5435      19-105.3204      20-105.3247
      21-105.4611      22-104.0714      23-105.7167      24 -85.0587      25 -85.5155
      26 -84.8379      27 -84.5037      28 -85.2943      29 -84.3483      30 -84.9520
      31 -84.0014      32 -85.3152      33 -86.4465      34 -84.9796      35 -84.1988
      36 -85.9519      37 -86.3098      38-126.4444      39-122.8473      40-125.3033
      41-124.9274      42-125.2042      43-125.8444      44-125.4883      45-123.3094
      46-122.3779      47-124.1442      48-126.4824      49-125.3242      50-124.7918
      51-126.2004      52-125.1206      53-126.1330      54-124.4821      55-124.5919
      56-124.1195      57-122.5782      58-126.1320      59-125.1658      60-125.6796
      61-125.4662      62-124.4632      63-123.7708      64-124.4768      65-124.8606
      66-125.1767      67-125.2160      68-125.6751      69-124.1690      70-127.6345
      71-126.3792      72-122.3897      73-126.5542      74-124.0941      75-123.1144
      76-124.8085      77-125.5812      78-126.9392      79-126.4936      80-122.4161
      81-126.1591      82-124.6726      83-124.4784      84-125.4529      85-124.0860
      86-124.9069      87-124.9227      88-125.3838      89-126.7172      90-124.1810
      91-125.5980      92-125.5109      93-123.0417      94-125.3891      95-124.7646
      96-125.5624      97-123.4800      98-124.1294      99-124.9587     100-125.4193
     101-124.4366     102-125.6336     103-126.4414     104-127.3038     105-122.1898
     106-124.9270     107-126.4538     108-125.2165     109-124.7700
 
 
 
 E-fermi :  -0.8927     XC(G=0):  -6.7846     alpha+bet : -6.1939

 Fermi energy:        -0.8927098526

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5746      1.00000
      2    -140.3329      1.00000
      3    -139.9401      1.00000
      4    -138.6738      1.00000
      5    -138.6625      1.00000
      6    -137.8614      1.00000
      7    -136.6486      1.00000
      8    -136.0621      1.00000
      9    -118.2793      1.00000
     10    -107.3639      1.00000
     11    -106.6995      1.00000
     12    -106.5737      1.00000
     13    -106.5400      1.00000
     14    -106.2833      1.00000
     15    -106.2223      1.00000
     16    -106.1483      1.00000
     17    -106.1427      1.00000
     18    -106.1082      1.00000
     19    -105.7431      1.00000
     20    -105.1762      1.00000
     21    -104.8946      1.00000
     22    -104.7957      1.00000
     23    -104.6556      1.00000
     24     -94.8644      1.00000
     25     -94.7970      1.00000
     26     -94.6943      1.00000
     27     -94.5565      1.00000
     28     -94.5522      1.00000
     29     -94.5479      1.00000
     30     -94.1827      1.00000
     31     -94.1547      1.00000
     32     -94.1344      1.00000
     33     -92.9489      1.00000
     34     -92.9435      1.00000
     35     -92.8846      1.00000
     36     -92.8644      1.00000
     37     -92.8267      1.00000
     38     -92.8261      1.00000
     39     -92.1576      1.00000
     40     -92.0403      1.00000
     41     -92.0334      1.00000
     42     -90.8743      1.00000
     43     -90.8645      1.00000
     44     -90.8505      1.00000
     45     -90.2839      1.00000
     46     -90.2763      1.00000
     47     -90.2691      1.00000
     48     -74.5542      1.00000
     49     -74.3667      1.00000
     50     -73.4104      1.00000
     51     -67.1589      1.00000
     52     -67.0706      1.00000
     53     -67.0458      1.00000
     54     -66.4528      1.00000
     55     -66.4205      1.00000
     56     -66.4128      1.00000
     57     -66.3243      1.00000
     58     -66.3046      1.00000
     59     -66.2881      1.00000
     60     -66.2779      1.00000
     61     -66.2744      1.00000
     62     -66.2453      1.00000
     63     -66.0650      1.00000
     64     -66.0222      1.00000
     65     -65.9997      1.00000
     66     -65.9464      1.00000
     67     -65.9454      1.00000
     68     -65.9223      1.00000
     69     -65.9103      1.00000
     70     -65.9046      1.00000
     71     -65.8850      1.00000
     72     -65.8780      1.00000
     73     -65.8537      1.00000
     74     -65.8441      1.00000
     75     -65.8363      1.00000
     76     -65.8110      1.00000
     77     -65.8105      1.00000
     78     -65.4918      1.00000
     79     -65.4689      1.00000
     80     -65.4558      1.00000
     81     -64.9593      1.00000
     82     -64.9056      1.00000
     83     -64.8469      1.00000
     84     -64.6677      1.00000
     85     -64.6256      1.00000
     86     -64.5744      1.00000
     87     -64.5570      1.00000
     88     -64.5316      1.00000
     89     -64.4853      1.00000
     90     -64.4275      1.00000
     91     -64.3880      1.00000
     92     -64.3353      1.00000
     93     -26.1530      1.00000
     94     -25.9697      1.00000
     95     -25.1138      1.00000
     96     -24.9541      1.00000
     97     -24.7926      1.00000
     98     -24.6425      1.00000
     99     -24.6145      1.00000
    100     -24.3292      1.00000
    101     -24.1878      1.00000
    102     -24.0981      1.00000
    103     -23.8237      1.00000
    104     -23.7731      1.00000
    105     -23.7128      1.00000
    106     -23.6667      1.00000
    107     -23.5606      1.00000
    108     -23.3859      1.00000
    109     -23.3686      1.00000
    110     -23.3038      1.00000
    111     -23.2301      1.00000
    112     -23.1373      1.00000
    113     -23.0151      1.00000
    114     -22.9608      1.00000
    115     -22.7491      1.00000
    116     -22.6490      1.00000
    117     -22.6038      1.00000
    118     -22.4524      1.00000
    119     -22.3455      1.00000
    120     -22.3299      1.00000
    121     -22.3071      1.00000
    122     -22.2554      1.00000
    123     -22.2506      1.00000
    124     -22.1953      1.00000
    125     -22.0609      1.00000
    126     -21.9873      1.00000
    127     -21.9443      1.00000
    128     -21.9418      1.00000
    129     -21.9054      1.00000
    130     -21.8888      1.00000
    131     -21.7823      1.00000
    132     -21.7263      1.00000
    133     -21.6979      1.00000
    134     -21.6531      1.00000
    135     -21.5616      1.00000
    136     -21.5510      1.00000
    137     -21.4625      1.00000
    138     -21.4432      1.00000
    139     -21.3989      1.00000
    140     -21.3848      1.00000
    141     -21.2486      1.00000
    142     -21.2071      1.00000
    143     -21.1750      1.00000
    144     -21.1459      1.00000
    145     -21.1179      1.00000
    146     -21.0353      1.00000
    147     -21.0117      1.00000
    148     -20.8636      1.00000
    149     -20.8250      1.00000
    150     -20.7690      1.00000
    151     -20.6291      1.00000
    152     -20.6077      1.00000
    153     -20.3992      1.00000
    154     -20.2624      1.00000
    155     -20.2483      1.00000
    156     -19.8435      1.00000
    157     -19.6946      1.00000
    158     -19.4954      1.00000
    159     -19.2059      1.00000
    160     -19.0054      1.00000
    161     -18.8350      1.00000
    162     -18.5481      1.00000
    163     -18.4888      1.00000
    164     -18.3544      1.00000
    165     -14.4672      1.00000
    166     -13.5257      1.00000
    167     -13.2061      1.00000
    168     -12.8134      1.00000
    169     -12.3843      1.00000
    170     -12.2431      1.00000
    171     -12.1506      1.00000
    172     -11.9830      1.00000
    173     -11.8151      1.00000
    174     -11.6237      1.00000
    175     -11.4245      1.00000
    176     -11.3408      1.00000
    177     -11.1782      1.00000
    178     -11.0003      1.00000
    179     -10.9112      1.00000
    180     -10.8325      1.00000
    181     -10.6398      1.00000
    182     -10.6211      1.00000
    183     -10.4786      1.00000
    184     -10.3107      1.00000
    185     -10.1984      1.00000
    186     -10.0498      1.00000
    187      -9.9908      1.00000
    188      -9.9145      1.00000
    189      -9.8229      1.00000
    190      -9.7668      1.00000
    191      -9.6732      1.00000
    192      -9.6293      1.00000
    193      -9.5516      1.00000
    194      -9.4605      1.00000
    195      -9.3934      1.00000
    196      -9.2849      1.00000
    197      -9.1854      1.00000
    198      -9.1195      1.00000
    199      -9.0936      1.00000
    200      -9.0821      1.00000
    201      -9.0103      1.00000
    202      -8.9125      1.00000
    203      -8.7318      1.00000
    204      -8.6750      1.00000
    205      -8.6008      1.00000
    206      -8.5215      1.00000
    207      -8.4822      1.00000
    208      -8.4217      1.00000
    209      -8.4049      1.00000
    210      -8.3472      1.00000
    211      -8.3064      1.00000
    212      -8.2671      1.00000
    213      -8.2329      1.00000
    214      -8.2047      1.00000
    215      -8.1382      1.00000
    216      -8.0367      1.00000
    217      -8.0042      1.00000
    218      -7.9659      1.00000
    219      -7.9075      1.00000
    220      -7.8779      1.00000
    221      -7.8460      1.00000
    222      -7.7979      1.00000
    223      -7.6161      1.00000
    224      -7.6056      1.00000
    225      -7.5553      1.00000
    226      -7.5152      1.00000
    227      -7.3206      1.00000
    228      -7.2825      1.00000
    229      -7.2563      1.00000
    230      -7.1703      1.00000
    231      -7.1565      1.00000
    232      -7.1280      1.00000
    233      -7.0985      1.00000
    234      -6.9991      1.00000
    235      -6.9334      1.00000
    236      -6.9017      1.00000
    237      -6.7924      1.00000
    238      -6.6735      1.00000
    239      -6.6692      1.00000
    240      -6.6073      1.00000
    241      -6.5896      1.00000
    242      -6.5653      1.00000
    243      -6.5378      1.00000
    244      -6.4909      1.00000
    245      -6.4295      1.00000
    246      -6.4253      1.00000
    247      -6.3642      1.00000
    248      -6.3289      1.00000
    249      -6.2936      1.00000
    250      -6.2478      1.00000
    251      -6.1967      1.00000
    252      -6.1446      1.00000
    253      -6.1134      1.00000
    254      -6.1017      1.00000
    255      -6.0834      1.00000
    256      -6.0669      1.00000
    257      -6.0407      1.00000
    258      -6.0316      1.00000
    259      -5.9646      1.00000
    260      -5.9457      1.00000
    261      -5.8789      1.00000
    262      -5.8762      1.00000
    263      -5.8492      1.00000
    264      -5.8044      1.00000
    265      -5.7576      1.00000
    266      -5.7259      1.00000
    267      -5.6977      1.00000
    268      -5.6276      1.00000
    269      -5.5734      1.00000
    270      -5.5574      1.00000
    271      -5.5131      1.00000
    272      -5.4639      1.00000
    273      -5.4309      1.00000
    274      -5.4142      1.00000
    275      -5.3915      1.00000
    276      -5.3762      1.00000
    277      -5.3707      1.00000
    278      -5.3379      1.00000
    279      -5.3041      1.00000
    280      -5.2932      1.00000
    281      -5.2794      1.00000
    282      -5.2276      1.00000
    283      -5.2004      1.00000
    284      -5.1773      1.00000
    285      -5.1476      1.00000
    286      -5.1446      1.00000
    287      -5.1168      1.00000
    288      -5.0955      1.00000
    289      -5.0899      1.00000
    290      -5.0689      1.00000
    291      -5.0222      1.00000
    292      -4.9905      1.00000
    293      -4.9884      1.00000
    294      -4.9250      1.00000
    295      -4.9069      1.00000
    296      -4.8643      1.00000
    297      -4.8439      1.00000
    298      -4.8255      1.00000
    299      -4.8183      1.00000
    300      -4.8141      1.00000
    301      -4.7842      1.00000
    302      -4.7783      1.00000
    303      -4.7614      1.00000
    304      -4.7332      1.00000
    305      -4.6926      1.00000
    306      -4.6691      1.00000
    307      -4.5954      1.00000
    308      -4.5909      1.00000
    309      -4.5818      1.00000
    310      -4.5313      1.00000
    311      -4.5156      1.00000
    312      -4.4585      1.00000
    313      -4.4371      1.00000
    314      -4.4014      1.00000
    315      -4.3927      1.00000
    316      -4.3630      1.00000
    317      -4.3228      1.00000
    318      -4.2987      1.00000
    319      -4.2757      1.00000
    320      -4.2407      1.00000
    321      -4.1948      1.00000
    322      -4.1879      1.00000
    323      -4.1782      1.00000
    324      -4.1572      1.00000
    325      -4.1526      1.00000
    326      -4.1268      1.00000
    327      -4.0869      1.00000
    328      -4.0376      1.00000
    329      -4.0146      1.00000
    330      -3.9983      1.00000
    331      -3.9694      1.00000
    332      -3.9363      1.00000
    333      -3.9143      1.00000
    334      -3.8564      1.00000
    335      -3.8507      1.00000
    336      -3.8405      1.00000
    337      -3.7930      1.00000
    338      -3.7912      1.00000
    339      -3.7695      1.00000
    340      -3.7522      1.00000
    341      -3.7053      1.00000
    342      -3.6659      1.00000
    343      -3.6086      1.00000
    344      -3.5868      1.00000
    345      -3.5594      1.00000
    346      -3.5397      1.00000
    347      -3.5032      1.00000
    348      -3.4636      1.00000
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    350      -3.3946      1.00000
    351      -3.3651      1.00000
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    353      -3.3060      1.00000
    354      -3.3000      1.00000
    355      -3.2262      1.00000
    356      -3.1826      1.00000
    357      -3.1669      1.00000
    358      -3.1155      1.00000
    359      -3.0917      1.00000
    360      -3.0690      1.00000
    361      -2.9987      1.00000
    362      -2.9796      1.00000
    363      -2.9501      1.00000
    364      -2.9155      1.00000
    365      -2.8872      1.00000
    366      -2.8485      1.00000
    367      -2.8234      1.00000
    368      -2.7664      1.00000
    369      -2.7569      1.00000
    370      -2.7074      1.00000
    371      -2.6929      1.00000
    372      -2.6695      1.00000
    373      -2.6228      1.00000
    374      -2.5481      1.00000
    375      -2.4760      1.00000
    376      -2.4474      1.00000
    377      -2.3626      1.00000
    378      -2.1812      1.00000
    379      -2.1563      1.00000
    380      -2.1223      1.00000
    381      -2.0295      1.00000
    382      -1.7446      1.00000
    383      -1.6319      1.00000
    384      -1.6163      1.00000
    385      -1.2922      1.00000
    386      -1.1459      1.00000
    387      -0.9871      0.99730
    388       0.6231      0.00000
    389       2.8199      0.00000
    390       3.4674      0.00000
    391       3.5237      0.00000
    392       3.9611      0.00000
    393       4.2116      0.00000
    394       4.5566      0.00000
    395       4.6977      0.00000
    396       4.8705      0.00000
    397       5.0322      0.00000
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    399       5.1516      0.00000
    400       5.2330      0.00000
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    411       5.9938      0.00000
    412       6.0303      0.00000
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    414       6.1491      0.00000
    415       6.1881      0.00000
    416       6.2221      0.00000
    417       6.2664      0.00000
    418       6.3588      0.00000
    419       6.3943      0.00000
    420       6.4343      0.00000
    421       6.4777      0.00000
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    423       6.5899      0.00000
    424       6.6483      0.00000
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    426       6.6950      0.00000
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    450       7.6577      0.00000
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    478       8.4035      0.00000
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    480       8.5004      0.00000
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    519       9.7137      0.00000
    520       9.7779      0.00000
 Fermi energy:        -0.8927098526

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5746      1.00000
      2    -140.3327      1.00000
      3    -139.9401      1.00000
      4    -138.6739      1.00000
      5    -138.6625      1.00000
      6    -137.8615      1.00000
      7    -136.6486      1.00000
      8    -136.0621      1.00000
      9    -117.3281      1.00000
     10    -107.3639      1.00000
     11    -106.6994      1.00000
     12    -106.5737      1.00000
     13    -106.5393      1.00000
     14    -106.2833      1.00000
     15    -106.2223      1.00000
     16    -106.1480      1.00000
     17    -106.1427      1.00000
     18    -106.1082      1.00000
     19    -105.7431      1.00000
     20    -105.1763      1.00000
     21    -104.8946      1.00000
     22    -104.7957      1.00000
     23    -104.6556      1.00000
     24     -94.8645      1.00000
     25     -94.7970      1.00000
     26     -94.6943      1.00000
     27     -94.5564      1.00000
     28     -94.5521      1.00000
     29     -94.5479      1.00000
     30     -94.1827      1.00000
     31     -94.1547      1.00000
     32     -94.1345      1.00000
     33     -92.9489      1.00000
     34     -92.9435      1.00000
     35     -92.8846      1.00000
     36     -92.8644      1.00000
     37     -92.8268      1.00000
     38     -92.8261      1.00000
     39     -92.1576      1.00000
     40     -92.0402      1.00000
     41     -92.0333      1.00000
     42     -90.8743      1.00000
     43     -90.8645      1.00000
     44     -90.8505      1.00000
     45     -90.2840      1.00000
     46     -90.2763      1.00000
     47     -90.2691      1.00000
     48     -73.2523      1.00000
     49     -73.2250      1.00000
     50     -73.1018      1.00000
     51     -67.1589      1.00000
     52     -67.0706      1.00000
     53     -67.0458      1.00000
     54     -66.4527      1.00000
     55     -66.4204      1.00000
     56     -66.4126      1.00000
     57     -66.3243      1.00000
     58     -66.3046      1.00000
     59     -66.2866      1.00000
     60     -66.2779      1.00000
     61     -66.2733      1.00000
     62     -66.2440      1.00000
     63     -66.0650      1.00000
     64     -66.0222      1.00000
     65     -65.9997      1.00000
     66     -65.9464      1.00000
     67     -65.9454      1.00000
     68     -65.9223      1.00000
     69     -65.9094      1.00000
     70     -65.9046      1.00000
     71     -65.8845      1.00000
     72     -65.8780      1.00000
     73     -65.8537      1.00000
     74     -65.8441      1.00000
     75     -65.8357      1.00000
     76     -65.8110      1.00000
     77     -65.8105      1.00000
     78     -65.4918      1.00000
     79     -65.4689      1.00000
     80     -65.4558      1.00000
     81     -64.9593      1.00000
     82     -64.9057      1.00000
     83     -64.8470      1.00000
     84     -64.6677      1.00000
     85     -64.6257      1.00000
     86     -64.5744      1.00000
     87     -64.5570      1.00000
     88     -64.5316      1.00000
     89     -64.4853      1.00000
     90     -64.4275      1.00000
     91     -64.3880      1.00000
     92     -64.3353      1.00000
     93     -26.1529      1.00000
     94     -25.9697      1.00000
     95     -25.1086      1.00000
     96     -24.9541      1.00000
     97     -24.7706      1.00000
     98     -24.6419      1.00000
     99     -24.6064      1.00000
    100     -24.3292      1.00000
    101     -24.1871      1.00000
    102     -24.0649      1.00000
    103     -23.8139      1.00000
    104     -23.7698      1.00000
    105     -23.7051      1.00000
    106     -23.6664      1.00000
    107     -23.5590      1.00000
    108     -23.3858      1.00000
    109     -23.3681      1.00000
    110     -23.3032      1.00000
    111     -23.2185      1.00000
    112     -23.1373      1.00000
    113     -23.0148      1.00000
    114     -22.9601      1.00000
    115     -22.7450      1.00000
    116     -22.6474      1.00000
    117     -22.5985      1.00000
    118     -22.4168      1.00000
    119     -22.3450      1.00000
    120     -22.3298      1.00000
    121     -22.3052      1.00000
    122     -22.2534      1.00000
    123     -22.2429      1.00000
    124     -22.1947      1.00000
    125     -22.0464      1.00000
    126     -21.9796      1.00000
    127     -21.9397      1.00000
    128     -21.9067      1.00000
    129     -21.8642      1.00000
    130     -21.8224      1.00000
    131     -21.7324      1.00000
    132     -21.7094      1.00000
    133     -21.6915      1.00000
    134     -21.6518      1.00000
    135     -21.5611      1.00000
    136     -21.5502      1.00000
    137     -21.4561      1.00000
    138     -21.4427      1.00000
    139     -21.3982      1.00000
    140     -21.2247      1.00000
    141     -21.2042      1.00000
    142     -21.1449      1.00000
    143     -21.1219      1.00000
    144     -21.1170      1.00000
    145     -21.0353      1.00000
    146     -21.0114      1.00000
    147     -20.8634      1.00000
    148     -20.8249      1.00000
    149     -20.7690      1.00000
    150     -20.6290      1.00000
    151     -20.6074      1.00000
    152     -20.3992      1.00000
    153     -20.2612      1.00000
    154     -20.2483      1.00000
    155     -19.8430      1.00000
    156     -19.6932      1.00000
    157     -19.4953      1.00000
    158     -19.2045      1.00000
    159     -19.0040      1.00000
    160     -18.8347      1.00000
    161     -18.5462      1.00000
    162     -18.4877      1.00000
    163     -18.3519      1.00000
    164     -16.3285      1.00000
    165     -14.4671      1.00000
    166     -13.5125      1.00000
    167     -13.2060      1.00000
    168     -12.8127      1.00000
    169     -12.3381      1.00000
    170     -12.2393      1.00000
    171     -12.1447      1.00000
    172     -11.9710      1.00000
    173     -11.8128      1.00000
    174     -11.6222      1.00000
    175     -11.4238      1.00000
    176     -11.3407      1.00000
    177     -11.1764      1.00000
    178     -10.9910      1.00000
    179     -10.9090      1.00000
    180     -10.8213      1.00000
    181     -10.6322      1.00000
    182     -10.6199      1.00000
    183     -10.4687      1.00000
    184     -10.3091      1.00000
    185     -10.1910      1.00000
    186     -10.0451      1.00000
    187      -9.9879      1.00000
    188      -9.8963      1.00000
    189      -9.8196      1.00000
    190      -9.7479      1.00000
    191      -9.6532      1.00000
    192      -9.6249      1.00000
    193      -9.5418      1.00000
    194      -9.4575      1.00000
    195      -9.3759      1.00000
    196      -9.2772      1.00000
    197      -9.1821      1.00000
    198      -9.1136      1.00000
    199      -9.0885      1.00000
    200      -9.0586      1.00000
    201      -9.0049      1.00000
    202      -8.9032      1.00000
    203      -8.6905      1.00000
    204      -8.6689      1.00000
    205      -8.5825      1.00000
    206      -8.4588      1.00000
    207      -8.4471      1.00000
    208      -8.4099      1.00000
    209      -8.3745      1.00000
    210      -8.3281      1.00000
    211      -8.2940      1.00000
    212      -8.2546      1.00000
    213      -8.2143      1.00000
    214      -8.1850      1.00000
    215      -8.1304      1.00000
    216      -8.0299      1.00000
    217      -7.9908      1.00000
    218      -7.9501      1.00000
    219      -7.8999      1.00000
    220      -7.8769      1.00000
    221      -7.8247      1.00000
    222      -7.7850      1.00000
    223      -7.6131      1.00000
    224      -7.6043      1.00000
    225      -7.5548      1.00000
    226      -7.5130      1.00000
    227      -7.3163      1.00000
    228      -7.2808      1.00000
    229      -7.2479      1.00000
    230      -7.1693      1.00000
    231      -7.1484      1.00000
    232      -7.1267      1.00000
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    234      -6.9941      1.00000
    235      -6.9255      1.00000
    236      -6.9010      1.00000
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    238      -6.6660      1.00000
    239      -6.6240      1.00000
    240      -6.5952      1.00000
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    244      -6.4785      1.00000
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    250      -6.2210      1.00000
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    253      -6.0997      1.00000
    254      -6.0495      1.00000
    255      -6.0351      1.00000
    256      -6.0252      1.00000
    257      -5.9638      1.00000
    258      -5.9426      1.00000
    259      -5.8755      1.00000
    260      -5.8667      1.00000
    261      -5.8437      1.00000
    262      -5.7969      1.00000
    263      -5.7451      1.00000
    264      -5.7076      1.00000
    265      -5.6520      1.00000
    266      -5.5646      1.00000
    267      -5.5599      1.00000
    268      -5.5465      1.00000
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    270      -5.4453      1.00000
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    276      -5.3028      1.00000
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    289      -5.0121      1.00000
    290      -4.9721      1.00000
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    294      -4.8551      1.00000
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    300      -4.7643      1.00000
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    454       7.7469      0.00000
    455       7.7901      0.00000
    456       7.8108      0.00000
    457       7.8166      0.00000
    458       7.8269      0.00000
    459       7.8471      0.00000
    460       7.8931      0.00000
    461       7.9371      0.00000
    462       7.9736      0.00000
    463       7.9992      0.00000
    464       8.0311      0.00000
    465       8.0543      0.00000
    466       8.0717      0.00000
    467       8.1041      0.00000
    468       8.1366      0.00000
    469       8.1529      0.00000
    470       8.2035      0.00000
    471       8.2318      0.00000
    472       8.2464      0.00000
    473       8.2606      0.00000
    474       8.3006      0.00000
    475       8.3343      0.00000
    476       8.3899      0.00000
    477       8.4011      0.00000
    478       8.4133      0.00000
    479       8.4746      0.00000
    480       8.5139      0.00000
    481       8.5331      0.00000
    482       8.5664      0.00000
    483       8.5867      0.00000
    484       8.6047      0.00000
    485       8.6530      0.00000
    486       8.6662      0.00000
    487       8.6850      0.00000
    488       8.7254      0.00000
    489       8.7589      0.00000
    490       8.7750      0.00000
    491       8.8035      0.00000
    492       8.8289      0.00000
    493       8.8628      0.00000
    494       8.9123      0.00000
    495       8.9326      0.00000
    496       8.9534      0.00000
    497       8.9889      0.00000
    498       9.0343      0.00000
    499       9.0694      0.00000
    500       9.0815      0.00000
    501       9.1251      0.00000
    502       9.1474      0.00000
    503       9.1921      0.00000
    504       9.2012      0.00000
    505       9.2119      0.00000
    506       9.2425      0.00000
    507       9.2615      0.00000
    508       9.3206      0.00000
    509       9.3840      0.00000
    510       9.3920      0.00000
    511       9.4636      0.00000
    512       9.4722      0.00000
    513       9.5212      0.00000
    514       9.5403      0.00000
    515       9.5699      0.00000
    516       9.5925      0.00000
    517       9.6833      0.00000
    518       9.7014      0.00000
    519       9.7307      0.00000
    520       9.7902      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
-79.604  16.940 -16.820   0.049   0.125  -0.135   0.040   0.106
 16.940   3.716  -6.532  -0.010  -0.022   0.010  -0.008  -0.018
-16.820  -6.532  15.577   0.024   0.049  -0.036   0.025   0.042
  0.049  -0.010   0.024 -75.914  -0.338  -0.090 -66.146  -0.282
  0.125  -0.022   0.049  -0.338 -76.169   0.175  -0.282 -66.355
 -0.135   0.010  -0.036  -0.090   0.175 -76.413  -0.078   0.144
  0.040  -0.008   0.025 -66.146  -0.282  -0.078 -57.688  -0.236
  0.106  -0.018   0.042  -0.282 -66.355   0.144  -0.236 -57.860
 -0.117   0.006  -0.026  -0.078   0.144 -66.564  -0.068   0.118
  0.019  -0.010   0.042   6.839  -0.201  -0.024   3.545  -0.186
  0.060  -0.020   0.049  -0.201   6.663   0.123  -0.186   3.379
 -0.037   0.038  -0.036  -0.024   0.123   6.562  -0.020   0.113
 -0.097   0.009   0.017  -0.084   0.001   0.038  -0.077  -0.001
 -0.358   0.087  -0.076   0.067   0.023   0.001   0.057   0.020
 -0.001   0.010  -0.018  -0.015   0.081   0.044  -0.011   0.072
  0.184  -0.053   0.086   0.001  -0.099   0.098  -0.001  -0.089
 -0.266   0.060  -0.062  -0.011   0.015  -0.091  -0.010   0.011
  0.082  -0.000   0.000   0.043  -0.010  -0.049   0.038  -0.007
  0.376  -0.050  -0.074  -0.053  -0.012  -0.010  -0.044  -0.010
  0.019  -0.008  -0.027   0.021  -0.044  -0.031   0.015  -0.039
 -0.197   0.041   0.022  -0.010   0.056  -0.103  -0.007   0.049
  0.265  -0.038  -0.023  -0.000  -0.025   0.067  -0.001  -0.019
 -0.061  -0.005  -0.025  -0.002   0.014   0.056   0.008   0.014
 -0.361  -0.030  -0.051   0.039   0.002   0.014   0.032  -0.001
 -0.034  -0.009   0.008  -0.027   0.013   0.017  -0.024   0.004
  0.193  -0.000   0.023   0.014  -0.013   0.104   0.014  -0.002
 -0.242  -0.009  -0.053   0.007   0.032  -0.041   0.009   0.030
 -0.008  -0.001   0.028  -0.015  -0.016  -0.004  -0.015  -0.013
 -0.008   0.001   0.028  -0.013  -0.014  -0.030  -0.008  -0.012
  0.006  -0.001  -0.021   0.009   0.003  -0.000   0.006  -0.002
  0.012   0.001  -0.037   0.015   0.023   0.004   0.015   0.018
 -0.006   0.000   0.015  -0.000   0.001  -0.016  -0.000   0.004
 -0.009  -0.001   0.030  -0.009  -0.026   0.007  -0.003  -0.024
  0.006   0.001  -0.017   0.019   0.008   0.005   0.016   0.007
  0.000   0.012  -0.005   0.139   0.087   0.012   0.114   0.074
  0.004   0.008   0.004   0.009   0.060   0.237   0.011   0.051
 -0.008  -0.008   0.007  -0.006   0.079   0.002  -0.008   0.059
 -0.009  -0.016   0.009  -0.137  -0.093   0.017  -0.111  -0.082
  0.011   0.005  -0.002   0.002  -0.089   0.096   0.002  -0.070
 -0.000   0.014  -0.013  -0.025   0.183  -0.091  -0.014   0.152
 -0.007  -0.010   0.006  -0.080  -0.041   0.029  -0.069  -0.035
 pseudopotential strength for first ion, spin component:           2
-79.557  16.753 -16.684   0.002   0.055  -0.127   0.002   0.049
 16.753   3.719  -6.574   0.011   0.008   0.008   0.012   0.010
-16.684  -6.574  15.553  -0.016  -0.010  -0.031  -0.007  -0.007
  0.002   0.011  -0.016 -75.500  -0.006  -0.014 -65.793   0.005
  0.055   0.008  -0.010  -0.006 -75.464   0.013   0.005 -65.754
 -0.127   0.008  -0.031  -0.014   0.013 -75.505  -0.009   0.012
  0.002   0.012  -0.007 -65.793   0.005  -0.009 -57.386   0.011
  0.049   0.010  -0.007   0.005 -65.754   0.012   0.011 -57.349
 -0.112   0.006  -0.014  -0.009   0.012 -65.790  -0.005   0.011
 -0.042  -0.019   0.052   7.138  -0.086  -0.050   3.798  -0.095
 -0.029  -0.032   0.062  -0.086   7.106  -0.018  -0.095   3.756
 -0.032   0.033  -0.023  -0.050  -0.018   7.072  -0.050  -0.016
 -0.011   0.023  -0.028  -0.100  -0.012  -0.036  -0.087  -0.010
  0.015   0.037  -0.037   0.043   0.008  -0.012   0.041   0.010
  0.028   0.001  -0.002   0.012   0.078   0.047   0.009   0.071
  0.005   0.013  -0.022  -0.012  -0.086  -0.017  -0.010  -0.077
  0.010   0.012  -0.008  -0.022  -0.030  -0.068  -0.021  -0.025
  0.039  -0.011  -0.027   0.065   0.008   0.045   0.057   0.007
  0.078  -0.033  -0.195  -0.018   0.011   0.008  -0.014   0.011
 -0.008  -0.004  -0.046  -0.014  -0.036  -0.036  -0.014  -0.029
 -0.009   0.006   0.067   0.008   0.045   0.039   0.007   0.042
  0.028  -0.015  -0.090   0.010   0.029   0.042   0.005   0.024
 -0.071  -0.022   0.034  -0.034  -0.002  -0.063  -0.024  -0.003
 -0.143  -0.049   0.080  -0.009  -0.028  -0.002  -0.015  -0.031
 -0.002  -0.006   0.007   0.023  -0.005   0.028   0.022  -0.014
 -0.012  -0.011  -0.001  -0.002  -0.004  -0.074  -0.003   0.002
 -0.055  -0.018   0.044   0.004  -0.033  -0.019   0.008  -0.028
 -0.001   0.003   0.000   0.028   0.047  -0.004   0.017   0.037
 -0.003   0.003   0.013   0.037   0.014   0.089   0.034   0.011
  0.005  -0.002  -0.017  -0.003   0.001  -0.000  -0.005  -0.006
  0.006  -0.003  -0.011  -0.040  -0.040  -0.020  -0.027  -0.033
 -0.006   0.001   0.019  -0.000  -0.008   0.071  -0.001   0.000
 -0.001   0.004  -0.000   0.026   0.057  -0.011   0.026   0.041
  0.003  -0.001  -0.006  -0.028  -0.020  -0.030  -0.023  -0.015
  0.010  -0.010   0.020  -0.065  -0.163   0.036  -0.062  -0.146
  0.012  -0.003  -0.013  -0.135  -0.028  -0.247  -0.124  -0.030
 -0.006  -0.001  -0.011   0.025   0.071  -0.005   0.023   0.056
 -0.018   0.005  -0.018   0.090   0.151   0.071   0.087   0.134
  0.011   0.007  -0.016  -0.005   0.021  -0.239  -0.003   0.015
  0.010  -0.013   0.033  -0.153  -0.171   0.039  -0.130  -0.157
 -0.011   0.000  -0.005   0.070   0.071   0.126   0.068   0.064
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.010   0.005  -0.000   0.000  -0.004   0.000   0.000   0.004  -0.000  -0.001   0.001  -0.000  -0.002  -0.000   0.001
 -0.010   1.166   0.002   0.205   0.159  -0.181  -0.221  -0.172   0.199   0.006   0.005  -0.008  -0.076  -0.210  -0.043  -0.034
  0.005   0.002   0.000  -0.000  -0.001   0.004  -0.000   0.000  -0.003  -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
 -0.000   0.205  -0.000   2.983   0.964  -0.159  -1.046  -1.034   0.175   0.031   0.027  -0.005  -0.173   0.065   0.010  -0.008
  0.000   0.159  -0.001   0.964   4.108  -0.797  -1.034  -2.256   0.863   0.027   0.063  -0.024  -0.029   0.088   0.179  -0.179
 -0.004  -0.181   0.004  -0.159  -0.797   4.065   0.175   0.863  -2.208  -0.004  -0.024   0.064   0.112   0.006   0.002   0.170
  0.000  -0.221  -0.000  -1.046  -1.034   0.175   1.113   1.108  -0.193  -0.029  -0.029   0.005   0.189  -0.071  -0.011   0.010
  0.000  -0.172   0.000  -1.034  -2.256   0.863   1.108   2.416  -0.935  -0.029  -0.064   0.025   0.033  -0.096  -0.196   0.196
  0.004   0.199  -0.003   0.175   0.863  -2.208  -0.193  -0.935   2.361   0.005   0.025  -0.064  -0.120  -0.006  -0.003  -0.184
 -0.000   0.006  -0.000   0.031   0.027  -0.004  -0.029  -0.029   0.005   0.001   0.001  -0.000  -0.005   0.001   0.001  -0.001
 -0.001   0.005  -0.000   0.027   0.063  -0.024  -0.029  -0.064   0.025   0.001   0.002  -0.001  -0.002   0.003   0.006  -0.006
  0.001  -0.008   0.000  -0.005  -0.024   0.064   0.005   0.025  -0.064  -0.000  -0.001   0.002   0.002  -0.000  -0.001   0.003
 -0.000  -0.076  -0.001  -0.173  -0.029   0.112   0.189   0.033  -0.120  -0.005  -0.002   0.002   1.856  -0.016   0.029  -0.224
 -0.002  -0.210   0.001   0.065   0.088   0.006  -0.071  -0.096  -0.006   0.001   0.003  -0.000  -0.016   1.987  -0.007  -0.028
 -0.000  -0.043   0.001   0.010   0.179   0.002  -0.011  -0.196  -0.003   0.001   0.006  -0.001   0.029  -0.007   1.998   0.066
  0.001  -0.034  -0.001  -0.008  -0.179   0.170   0.010   0.196  -0.184  -0.001  -0.006   0.003  -0.224  -0.028   0.066   1.674
 -0.001  -0.069   0.001  -0.082  -0.041  -0.111   0.089   0.045   0.121  -0.002  -0.002  -0.003   0.032  -0.000  -0.007   0.063
 -0.001  -0.016   0.000   0.062   0.037   0.074  -0.068  -0.040  -0.081   0.002   0.001   0.002  -0.024  -0.007  -0.001   0.026
 -0.002   0.085   0.000  -0.014  -0.036   0.031   0.015   0.039  -0.033  -0.000  -0.001   0.001  -0.007  -0.036   0.002  -0.007
 -0.000   0.029   0.000  -0.040  -0.091   0.005   0.044   0.099  -0.006  -0.001  -0.003   0.000  -0.001   0.003  -0.042  -0.015
  0.000  -0.068  -0.000   0.038   0.066   0.093  -0.042  -0.071  -0.102   0.001   0.002   0.003   0.025  -0.007  -0.015  -0.002
 -0.001   0.041   0.000   0.035   0.047   0.001  -0.038  -0.052  -0.001   0.001   0.001  -0.000  -0.004   0.007   0.004  -0.012
 -0.000  -0.002  -0.000   0.008   0.005   0.008  -0.008  -0.006  -0.010   0.000   0.000   0.000   0.006  -0.001  -0.000   0.003
  0.000   0.010   0.000  -0.002  -0.005   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.004   0.001  -0.001
  0.000   0.004   0.000  -0.005  -0.011   0.001   0.005   0.012  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.004  -0.002
 -0.000  -0.007  -0.000   0.005   0.009   0.010  -0.006  -0.010  -0.011   0.000   0.000   0.000   0.003  -0.001  -0.002   0.009
  0.000   0.005   0.000   0.004   0.005   0.001  -0.004  -0.006  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.002
  0.001  -0.021  -0.000  -0.039  -0.040  -0.001   0.032   0.041  -0.001  -0.001  -0.001   0.000   0.005  -0.004   0.002  -0.000
  0.001  -0.014  -0.000   0.020   0.044  -0.100  -0.018  -0.051   0.092   0.000   0.001  -0.002  -0.010   0.006   0.000  -0.010
 -0.001   0.015   0.000  -0.035  -0.077   0.024   0.035   0.070  -0.026  -0.001  -0.002   0.001  -0.000  -0.002  -0.004   0.001
 -0.002   0.027   0.000   0.034   0.010  -0.001  -0.025  -0.011  -0.001   0.001   0.000  -0.000  -0.003   0.006  -0.006  -0.004
  0.001  -0.007  -0.000   0.027   0.076  -0.053  -0.029  -0.075   0.053   0.001   0.002  -0.001   0.002  -0.000   0.010  -0.005
  0.001  -0.025  -0.000   0.004  -0.044   0.028   0.005   0.037  -0.025  -0.000  -0.001   0.001  -0.001   0.002  -0.001   0.008
 -0.001   0.010   0.000   0.001  -0.000  -0.011   0.002   0.002   0.006  -0.000  -0.000  -0.000   0.004  -0.002   0.000  -0.001
  0.000  -0.001  -0.000  -0.005  -0.003  -0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.011  -0.001  -0.003   0.006   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 -0.000   0.001   0.000  -0.003  -0.010   0.002   0.002   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.001   0.000   0.006   0.001  -0.001  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
  0.000  -0.000  -0.000   0.002   0.007  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.001   0.000   0.004  -0.006   0.004   0.000   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000
 -0.000   0.001  -0.000   0.002   0.000  -0.003  -0.000  -0.000   0.001   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   0.001  -0.001  -0.002  -0.001   0.002   0.002   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001   0.089  -0.001  -0.058  -0.039  -0.200   0.065   0.045   0.218  -0.002  -0.001  -0.007   0.124   0.034  -0.025   0.180
  0.001  -0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.001  -0.058  -0.000   0.009  -0.003   0.061  -0.005   0.005  -0.069   0.001   0.000   0.002  -0.049  -0.016   0.025  -0.053
 -0.002  -0.039  -0.000  -0.003  -0.002   0.029   0.005   0.009  -0.038   0.000   0.001   0.000  -0.014  -0.009  -0.001  -0.016
 -0.001  -0.200   0.001   0.061   0.029   0.366  -0.068  -0.037  -0.389   0.002   0.000   0.013  -0.242  -0.053   0.051  -0.356
  0.002   0.065  -0.000  -0.005   0.005  -0.068   0.001  -0.006   0.077  -0.000  -0.000  -0.002   0.053   0.018  -0.028   0.058
  0.002   0.045  -0.000   0.005   0.009  -0.037  -0.006  -0.018   0.047  -0.000  -0.000  -0.001   0.015   0.009   0.002   0.017
  0.001   0.218  -0.001  -0.069  -0.038  -0.389   0.077   0.047   0.413  -0.002  -0.001  -0.013   0.263   0.058  -0.055   0.388
 -0.000  -0.002   0.000   0.001   0.000   0.002  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.007   0.000   0.002   0.000   0.013  -0.002  -0.001  -0.013   0.000   0.000   0.000  -0.009  -0.002   0.002  -0.013
  0.001   0.124  -0.001  -0.049  -0.014  -0.242   0.053   0.015   0.263  -0.002  -0.000  -0.009   0.147   0.035  -0.029   0.220
  0.000   0.034  -0.000  -0.016  -0.009  -0.053   0.018   0.009   0.058  -0.001  -0.000  -0.002   0.035   0.011  -0.007   0.050
 -0.000  -0.025   0.000   0.025  -0.001   0.051  -0.028   0.002  -0.055   0.001  -0.000   0.002  -0.029  -0.007   0.007  -0.045
  0.001   0.180  -0.001  -0.053  -0.016  -0.356   0.058   0.017   0.388  -0.002  -0.000  -0.013   0.220   0.050  -0.045   0.329
 -0.000  -0.028   0.000   0.007  -0.020   0.051  -0.008   0.022  -0.055   0.000  -0.001   0.002  -0.039  -0.007   0.010  -0.059
  0.000  -0.016   0.000   0.006   0.003   0.030  -0.007  -0.004  -0.032   0.000   0.000   0.001  -0.027  -0.005   0.002  -0.036
 -0.001  -0.002  -0.000   0.000  -0.001   0.006   0.000   0.001  -0.006  -0.000  -0.000   0.000  -0.004  -0.006   0.002  -0.005
 -0.000   0.003  -0.000  -0.002  -0.002  -0.005   0.002   0.002   0.005  -0.000  -0.000  -0.000   0.002   0.003  -0.004   0.009
  0.001  -0.024   0.000   0.010   0.006   0.048  -0.010  -0.006  -0.050   0.000   0.000   0.002  -0.036  -0.007   0.008  -0.058
 -0.001   0.008  -0.000  -0.002  -0.000  -0.012   0.002   0.001   0.013  -0.000   0.000  -0.000   0.008  -0.001  -0.003   0.014
 -0.000  -0.002   0.000   0.000  -0.000   0.002  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.001  -0.001   0.001  -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  -0.001   0.001  -0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.001   0.000
 -0.001  -0.002   0.000   0.000  -0.000   0.003  -0.001   0.000  -0.004   0.000  -0.000   0.000  -0.002  -0.001   0.000  -0.002
  0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.002   0.004   0.000  -0.003   0.000  -0.004  -0.000  -0.002   0.006  -0.000   0.000  -0.000   0.005   0.004  -0.004   0.005
  0.002   0.005  -0.000   0.001  -0.002  -0.010   0.003   0.003   0.007  -0.000  -0.000  -0.000   0.013   0.004  -0.001   0.014
 -0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.002   0.002   0.003  -0.001
 -0.002  -0.002  -0.000   0.001  -0.000  -0.001   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.003  -0.003   0.003  -0.003
 -0.000  -0.001   0.000  -0.001   0.002   0.002   0.001   0.003  -0.004  -0.000  -0.000   0.000  -0.003   0.001   0.001   0.006
  0.002   0.002   0.000   0.002  -0.001   0.002  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.000  -0.000  -0.002   0.000  -0.003   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.005  -0.001   0.002   0.001
  0.001  -0.000   0.000  -0.002  -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  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001   0.000
 -0.001   0.000  -0.000   0.002   0.002  -0.001   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   0.002  -0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.001  -0.000   0.000  -0.000  -0.003   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   0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0042: real time      0.0043
    FORNL :  cpu time      0.2589: real time      0.2595
    STRESS:  cpu time      2.8447: real time      2.8522
    FORCOR:  cpu time      0.4111: real time      0.4121
    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  1008.18366  1008.18366  1008.18366
  Ewald    -787.89435 -1966.01149 -4055.84484 -1963.72886   -23.57615 -3482.23095
  Hartree 22237.39211 21360.31223 19289.46502 -1843.51086  -147.37444 -3206.69629
  E(xc)   -4573.62826 -4573.30280 -4573.03532    -0.49926    -0.17079    -0.26881
  Local  -36859.28401-34808.70052-30620.36763  3830.92458   185.65880  6683.44396
  n-local   475.24849   454.82176   453.18822     0.18794     5.45423    -1.21618
  augment  3751.48264  3755.67725  3750.51665    -4.08767    -6.30753     2.94457
  Kinetic 14747.50421 14768.91302 14747.53905   -19.29980   -14.01228     4.08482
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.99550    -0.10689    -0.35519    -0.01393    -0.32816     0.06112
  in kB      -0.70249    -0.07543    -0.25065    -0.00983    -0.23157     0.04313
  external pressure =       -0.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2270.46
      direct lattice vectors                 reciprocal lattice vectors
    13.815009493  0.075633821  0.132019765     0.072161583  0.041949085 -0.000649329
    -6.839518419 11.764413617 -0.067902003    -0.000464995  0.084732444  0.000115716
     0.135940091 -0.018273421 13.926834516    -0.000686325  0.000015466  0.071810545

  length of vectors
    13.815847314 13.608271405 13.927509945     0.083471201  0.084733798  0.071813827


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.759E+03 -.296E+03 -.135E+03   0.760E+03 0.291E+03 0.131E+03   -.130E+01 0.511E+01 0.392E+01
   0.200E+03 -.561E+02 0.287E+03   -.199E+03 0.603E+02 -.281E+03   -.119E+01 -.424E+01 -.618E+01
   -.317E+02 -.313E+03 -.222E+03   0.338E+02 0.322E+03 0.228E+03   -.215E+01 -.886E+01 -.663E+01
   -.269E+03 0.233E+03 0.610E+03   0.278E+03 -.240E+03 -.632E+03   -.869E+01 0.639E+01 0.221E+02
   0.217E+03 0.219E+03 -.171E+03   -.218E+03 -.219E+03 0.171E+03   0.492E+00 -.550E+00 -.806E-01
   -.217E+02 -.254E+03 -.273E+03   0.192E+02 0.255E+03 0.274E+03   0.252E+01 -.359E-01 -.600E+00
   0.273E+03 0.888E+02 -.152E+03   -.265E+03 -.981E+02 0.148E+03   -.865E+01 0.927E+01 0.372E+01
   0.416E+02 0.230E+03 0.399E+03   -.511E+02 -.223E+03 -.394E+03   0.952E+01 -.656E+01 -.581E+01
   -.444E+02 0.339E+03 0.237E+03   0.441E+02 -.339E+03 -.236E+03   0.412E+00 -.258E+00 -.171E+01
   -.195E+03 -.174E+03 0.139E+03   0.195E+03 0.166E+03 -.141E+03   0.426E+00 0.863E+01 0.164E+01
   -.496E+01 0.271E+03 0.237E+03   0.133E+02 -.276E+03 -.234E+03   -.835E+01 0.543E+01 -.294E+01
   -.284E+03 0.464E+02 -.286E+03   0.283E+03 -.503E+02 0.278E+03   0.841E+00 0.389E+01 0.748E+01
   -.237E+02 -.259E+03 -.168E+03   0.194E+02 0.256E+03 0.171E+03   0.424E+01 0.309E+01 -.284E+01
   -.397E+02 0.224E+03 0.233E+03   0.366E+02 -.223E+03 -.232E+03   0.314E+01 -.144E+01 -.107E+01
   -.199E+03 -.288E+03 0.211E+03   0.198E+03 0.284E+03 -.213E+03   0.347E+00 0.407E+01 0.238E+01
   0.744E+02 0.221E+03 0.315E+03   -.724E+02 -.225E+03 -.316E+03   -.202E+01 0.420E+01 0.215E+00
   -.201E+03 0.841E+02 -.213E+03   0.201E+03 -.829E+02 0.216E+03   0.485E+00 -.109E+01 -.248E+01
   -.242E+03 -.727E+02 -.305E+03   0.241E+03 0.731E+02 0.300E+03   0.151E+01 -.373E+00 0.517E+01
   0.358E+03 -.594E+02 0.218E+03   -.359E+03 0.629E+02 -.207E+03   0.144E+01 -.350E+01 -.106E+02
   0.206E+03 -.318E+02 0.137E+03   -.205E+03 0.367E+02 -.141E+03   -.114E+01 -.496E+01 0.453E+01
   -.628E+01 -.261E+03 -.173E+03   -.401E+01 0.259E+03 0.180E+03   0.102E+02 0.156E+01 -.683E+01
   0.167E+03 0.198E+03 -.169E+03   -.170E+03 -.190E+03 0.172E+03   0.303E+01 -.845E+01 -.338E+01
   0.274E+01 -.270E+03 -.282E+03   0.118E+00 0.270E+03 0.277E+03   -.285E+01 0.389E+00 0.488E+01
   0.117E+03 0.236E+02 -.640E+02   -.117E+03 -.186E+02 0.637E+02   -.620E-01 -.522E+01 0.298E+00
   0.117E+03 0.682E+02 -.918E+02   -.116E+03 -.713E+02 0.894E+02   -.107E+01 0.325E+01 0.247E+01
   -.108E+03 -.115E+03 -.930E+02   0.104E+03 0.122E+03 0.977E+02   0.458E+01 -.732E+01 -.473E+01
   0.892E+02 -.800E+02 0.109E+03   -.895E+02 0.797E+02 -.107E+03   0.420E+00 0.236E+00 -.299E+01
   0.974E+02 -.760E+02 0.117E+03   -.970E+02 0.768E+02 -.121E+03   -.335E+00 -.847E+00 0.448E+01
   -.523E+02 0.663E+02 -.130E+03   0.540E+02 -.654E+02 0.128E+03   -.170E+01 -.896E+00 0.142E+01
   -.117E+03 0.725E+02 -.104E+03   0.118E+03 -.700E+02 0.102E+03   -.333E+00 -.244E+01 0.162E+01
   -.614E+02 0.906E+02 -.115E+03   0.613E+02 -.915E+02 0.113E+03   0.567E-01 0.911E+00 0.201E+01
   0.116E+03 0.141E+03 0.670E+02   -.117E+03 -.136E+03 -.672E+02   0.768E+00 -.567E+01 0.136E+00
   -.579E+02 -.327E+02 -.426E+02   0.537E+02 0.315E+02 0.468E+02   0.436E+01 0.114E+01 -.435E+01
   -.136E+03 -.363E+02 0.781E+02   0.141E+03 0.346E+02 -.774E+02   -.541E+01 0.177E+01 -.632E+00
   -.114E+03 -.502E+02 0.774E+02   0.115E+03 0.519E+02 -.783E+02   -.731E+00 -.166E+01 0.901E+00
   0.569E+02 -.711E+02 0.113E+03   -.561E+02 0.656E+02 -.118E+03   -.885E+00 0.595E+01 0.568E+01
   0.883E+02 0.507E+02 -.192E+02   -.861E+02 -.515E+02 0.230E+02   -.227E+01 0.792E+00 -.397E+01
   -.119E+03 0.200E+03 -.147E+03   0.154E+03 -.202E+03 0.153E+03   -.354E+02 0.198E+01 -.525E+01
   -.190E+03 0.224E+03 -.102E+03   0.207E+03 -.241E+03 0.977E+02   -.166E+02 0.167E+02 0.410E+01
   0.748E+02 -.140E+03 -.290E+03   -.555E+02 0.148E+03 0.315E+03   -.195E+02 -.820E+01 -.251E+02
   -.852E+02 -.144E+03 0.334E+03   0.107E+03 0.139E+03 -.357E+03   -.223E+02 0.517E+01 0.230E+02
   0.298E+03 -.199E+02 0.356E+03   -.294E+03 0.526E+02 -.385E+03   -.377E+01 -.327E+02 0.289E+02
   0.455E+02 -.136E+03 -.354E+03   -.259E+02 0.148E+03 0.381E+03   -.197E+02 -.118E+02 -.272E+02
   -.123E+03 -.113E+03 0.272E+03   0.153E+03 0.941E+02 -.282E+03   -.302E+02 0.194E+02 0.102E+02
   -.120E+03 -.213E+03 -.230E+03   0.133E+03 0.228E+03 0.237E+03   -.132E+02 -.158E+02 -.668E+01
   0.182E+03 -.209E+03 0.135E+03   -.200E+03 0.225E+03 -.134E+03   0.181E+02 -.161E+02 -.853E+00
   0.143E+03 -.237E+03 0.655E+02   -.154E+03 0.255E+03 -.568E+02   0.116E+02 -.184E+02 -.872E+01
   -.261E+03 -.467E+02 -.116E+03   0.281E+03 0.348E+02 0.114E+03   -.203E+02 0.120E+02 0.263E+01
   -.615E+02 -.159E+03 0.343E+03   0.843E+02 0.150E+03 -.367E+03   -.230E+02 0.866E+01 0.238E+02
   0.941E+02 0.113E+03 -.337E+03   -.110E+03 -.101E+03 0.364E+03   0.162E+02 -.125E+02 -.274E+02
   0.239E+02 0.153E+03 0.163E+03   -.539E+02 -.168E+03 -.175E+03   0.301E+02 0.144E+02 0.122E+02
   0.506E+02 0.129E+03 -.347E+03   -.722E+02 -.123E+03 0.373E+03   0.217E+02 -.612E+01 -.260E+02
   -.195E+03 0.159E+03 0.289E+03   0.191E+03 -.174E+03 -.310E+03   0.403E+01 0.150E+02 0.209E+02
   0.100E+03 0.138E+03 -.309E+03   -.123E+03 -.129E+03 0.328E+03   0.223E+02 -.914E+01 -.193E+02
   -.654E+02 0.160E+03 0.307E+03   0.454E+02 -.173E+03 -.331E+03   0.201E+02 0.126E+02 0.242E+02
   0.145E+02 -.262E+03 0.126E+02   -.267E+02 0.270E+03 -.957E+01   0.123E+02 -.799E+01 -.311E+01
   -.860E+02 -.175E+03 -.174E+03   0.844E+02 0.180E+03 0.187E+03   0.154E+01 -.535E+01 -.123E+02
   0.391E+03 -.471E+02 0.219E+03   -.420E+03 0.328E+02 -.229E+03   0.298E+02 0.143E+02 0.109E+02
   -.127E+03 0.354E+03 -.193E+02   0.152E+03 -.370E+03 0.332E+02   -.259E+02 0.162E+02 -.139E+02
   -.484E+02 -.106E+03 -.216E+03   0.489E+02 0.106E+03 0.216E+03   -.429E+00 0.214E+00 -.197E+00
   0.343E+03 0.755E+02 0.144E+03   -.365E+03 -.103E+03 -.147E+03   0.219E+02 0.278E+02 0.306E+01
   -.196E+03 0.263E+03 0.109E+03   0.231E+03 -.272E+03 -.113E+03   -.351E+02 0.908E+01 0.431E+01
   0.425E+03 0.289E+02 -.126E+03   -.448E+03 -.301E+02 0.139E+03   0.230E+02 0.130E+01 -.125E+02
   0.197E+01 0.384E+03 -.122E+03   0.158E+02 -.400E+03 0.147E+03   -.179E+02 0.161E+02 -.246E+02
   0.702E+02 -.362E+03 0.579E+02   -.922E+02 0.377E+03 -.763E+02   0.220E+02 -.149E+02 0.185E+02
   -.373E+03 0.810E+02 -.919E+01   0.398E+03 -.658E+02 -.506E+01   -.255E+02 -.152E+02 0.143E+02
   0.154E+03 -.343E+03 -.131E+01   -.184E+03 0.359E+03 -.927E+01   0.307E+02 -.157E+02 0.107E+02
   0.558E+02 -.347E+03 0.104E+03   -.812E+02 0.362E+03 -.126E+03   0.254E+02 -.157E+02 0.222E+02
   -.313E+03 -.937E+02 -.219E+03   0.332E+03 0.125E+03 0.228E+03   -.193E+02 -.311E+02 -.853E+01
   -.254E+03 -.944E+02 -.163E+03   0.266E+03 0.114E+03 0.157E+03   -.118E+02 -.195E+02 0.636E+01
   0.313E+03 0.340E+03 -.193E+03   -.318E+03 -.372E+03 0.205E+03   0.505E+01 0.319E+02 -.119E+02
   0.617E+02 0.201E+03 0.113E+03   -.605E+02 -.205E+03 -.122E+03   -.131E+01 0.457E+01 0.875E+01
   0.447E+02 0.127E+03 0.220E+03   -.636E+02 -.116E+03 -.221E+03   0.189E+02 -.104E+02 0.951E+00
   -.976E+02 -.246E+03 -.402E+03   0.108E+03 0.254E+03 0.424E+03   -.101E+02 -.897E+01 -.215E+02
   -.719E+02 -.302E+03 -.359E+03   0.747E+02 0.316E+03 0.376E+03   -.282E+01 -.146E+02 -.170E+02
   0.187E+03 0.140E+03 -.315E+03   -.214E+03 -.124E+03 0.339E+03   0.272E+02 -.152E+02 -.244E+02
   0.928E+01 0.209E+03 0.317E+03   -.301E+02 -.221E+03 -.341E+03   0.209E+02 0.116E+02 0.247E+02
   -.616E+02 0.150E+03 0.598E+02   0.762E+02 -.192E+03 -.622E+02   -.146E+02 0.422E+02 0.246E+01
   0.875E+02 0.246E+03 -.373E+03   -.997E+02 -.246E+03 0.406E+03   0.123E+02 -.559E-01 -.328E+02
   0.478E+02 0.328E+03 0.358E+03   -.518E+02 -.342E+03 -.375E+03   0.394E+01 0.145E+02 0.170E+02
   0.236E+03 -.108E+02 -.234E+03   -.243E+03 -.127E+02 0.259E+03   0.711E+01 0.236E+02 -.255E+02
   -.147E+03 -.117E+03 0.317E+03   0.167E+03 0.947E+02 -.339E+03   -.202E+02 0.224E+02 0.215E+02
   -.152E+03 -.167E+03 0.368E+03   0.172E+03 0.158E+03 -.398E+03   -.198E+02 0.897E+01 0.300E+02
   -.313E+02 -.164E+03 -.361E+03   0.508E+02 0.168E+03 0.386E+03   -.195E+02 -.397E+01 -.250E+02
   0.126E+03 0.257E+03 0.502E+03   -.135E+03 -.271E+03 -.527E+03   0.952E+01 0.133E+02 0.255E+02
   0.241E+03 -.310E+02 0.292E+03   -.239E+03 0.544E+02 -.308E+03   -.152E+01 -.234E+02 0.158E+02
   -.139E+03 0.283E+02 -.374E+03   0.136E+03 -.474E+02 0.399E+03   0.304E+01 0.192E+02 -.250E+02
   0.222E+03 -.343E+02 0.233E+03   -.219E+03 0.608E+02 -.236E+03   -.297E+01 -.267E+02 0.335E+01
   0.176E+03 0.913E+02 0.327E+03   -.173E+03 -.794E+02 -.344E+03   -.286E+01 -.120E+02 0.173E+02
   -.181E+03 0.284E+02 -.314E+03   0.173E+03 -.535E+02 0.329E+03   0.735E+01 0.251E+02 -.149E+02
   -.309E+03 0.494E+02 -.277E+03   0.313E+03 -.734E+02 0.287E+03   -.473E+01 0.240E+02 -.105E+02
   0.165E+03 -.386E+03 -.870E+01   -.173E+03 0.406E+03 0.123E+02   0.755E+01 -.203E+02 -.343E+01
   0.198E+03 -.438E+03 0.432E+02   -.204E+03 0.463E+03 -.455E+02   0.571E+01 -.246E+02 0.224E+01
   0.823E+02 0.180E+03 -.463E+02   -.787E+02 -.185E+03 0.237E+02   -.365E+01 0.480E+01 0.227E+02
   0.193E+02 -.161E+03 -.148E+03   -.326E+02 0.174E+03 0.120E+03   0.132E+02 -.131E+02 0.284E+02
   0.929E+02 0.113E+03 -.511E+02   -.897E+02 -.106E+03 0.248E+02   -.325E+01 -.796E+01 0.265E+02
   0.324E+03 0.315E+03 0.974E+02   -.342E+03 -.327E+03 -.109E+03   0.181E+02 0.122E+02 0.117E+02
   -.321E+03 -.657E+02 -.466E+02   0.343E+03 0.769E+02 0.234E+02   -.217E+02 -.112E+02 0.232E+02
   -.359E+03 -.121E+03 -.270E+02   0.375E+03 0.136E+03 0.280E+01   -.169E+02 -.147E+02 0.244E+02
   -.376E+01 -.311E+03 -.777E+02   0.177E+01 0.334E+03 0.586E+02   0.198E+01 -.227E+02 0.191E+02
   0.306E+03 0.833E+02 0.384E+02   -.321E+03 -.966E+02 -.124E+02   0.150E+02 0.133E+02 -.261E+02
   -.211E+02 0.196E+03 0.218E+02   0.218E+02 -.196E+03 0.181E+01   -.686E+00 0.384E+00 -.236E+02
   0.360E+03 0.125E+03 0.154E+03   -.381E+03 -.142E+03 -.148E+03   0.207E+02 0.170E+02 -.617E+01
   0.307E+03 -.147E+02 0.561E+02   -.338E+03 0.130E+02 -.605E+02   0.313E+02 0.163E+01 0.437E+01
   -.268E+03 0.456E+03 -.972E+02   0.279E+03 -.479E+03 0.106E+03   -.113E+02 0.235E+02 -.827E+01
   -.976E+02 0.384E+03 0.237E+02   0.102E+03 -.408E+03 -.183E+02   -.426E+01 0.233E+02 -.546E+01
   -.225E+03 -.225E+03 0.381E+02   0.247E+03 0.237E+03 -.108E+02   -.214E+02 -.124E+02 -.275E+02
   -.180E+03 -.247E+03 0.570E+02   0.184E+03 0.261E+03 -.339E+02   -.369E+01 -.143E+02 -.231E+02
   -.596E+02 -.120E+03 0.605E+02   0.564E+02 0.110E+03 -.411E+02   0.312E+01 0.933E+01 -.194E+02
 -----------------------------------------------------------------------------------------------
   -.156E+02 -.262E+02 -.397E+01   0.711E-12 0.398E-12 -.348E-12   0.157E+02 0.264E+02 0.449E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.87161      7.25561      7.93280         0.025738     -0.122209     -0.024774
     -1.20228      2.69658     12.28508         0.011035     -0.021809     -0.145371
     12.20648      2.84170      1.56559         0.015372      0.036924      0.042995
      2.63403     10.11763      5.40396         0.586840      0.135097     -0.014694
      4.01668      3.79615      6.27936        -0.115180     -0.091557     -0.080493
     -1.25390     10.52758     10.82360         0.027607      0.129394      0.076446
      5.11923      9.23815      1.60204         0.070964     -0.033193     -0.006088
      8.30402      1.39817      3.06233        -0.039478      0.020856     -0.057550
      8.66080      9.02538     12.70440         0.037702     -0.005383     -0.108077
     -3.70632     11.59488     12.65820         0.125911      0.028242     -0.028097
      5.58663      8.96870     12.47002        -0.029939      0.042074     -0.105892
      8.31113      9.21018      1.72980         0.023924     -0.024986     -0.037691
      1.46559      2.75105      1.69318        -0.014329     -0.026492     -0.041395
     -1.24372      5.22725      7.56491         0.080059     -0.042379     -0.092763
      9.75349      4.14055      3.26019         0.011672      0.026739      0.015655
      5.36601      1.42243      3.00891         0.013595     -0.065721      0.065085
      1.75846      5.25381     10.88018         0.020233      0.078749      0.152457
      8.57453      1.31846      6.01373        -0.031717      0.074549      0.020977
     -1.48264     10.54687      7.82549        -0.056255      0.073891      0.046493
      5.21971      6.86399      3.43369         0.031969     -0.039872      0.050228
      1.83111     10.58865     10.86477        -0.056935     -0.001498      0.049399
     -2.70907      7.86669     10.71207         0.033243      0.022600     -0.035959
      8.49286      6.42724      6.49227         0.011485     -0.064434      0.005115
     -1.29631      5.19616     10.79272         0.078632     -0.031103     -0.031240
      5.61808      1.34836      6.23696         0.013712     -0.065007      0.006184
      5.41921      6.54569      6.58190         0.033337     -0.124205      0.004184
     -2.90329      7.76218      7.57365         0.025016     -0.012235      0.045448
      3.73874      4.01447      3.25127         0.050435      0.044556     -0.167510
      3.22979      7.92353     10.89989         0.042606      0.103984      0.119108
     10.22403      3.95852      6.32513         0.021474      0.109541     -0.007253
      2.96762      0.07638      1.87580        -0.074350     -0.016368      0.002381
      1.80797      5.17822      7.62773         0.148799     -0.189868     -0.048813
      1.68474     10.30579      7.70636        -0.043366     -0.045681     -0.033015
      1.85570      2.62865     12.41006        -0.173038      0.015866      0.027566
      8.22520      6.65643      3.29459         0.003319      0.117472      0.026676
     11.08051      0.06596     12.30604        -0.030961      0.146551      0.035194
     10.72580      0.25010      1.39439         0.013756     -0.056590     -0.012269
     11.94504      1.15526      1.52934         0.024668      0.012347     -0.025560
     -1.34022      8.91353     10.61917        -0.031379     -0.060718     -0.025448
      0.09846      5.36533     11.38358        -0.076342      0.020784      0.125308
     -1.83410      6.77773      7.03724        -0.064243     -0.059318     -0.012905
      2.44587      6.40284      7.00897         0.003043      0.086662     -0.143973
      7.03489      1.59322      6.78423        -0.010506     -0.003454     -0.029013
      5.20592     10.71282     12.07748         0.019980      0.003764     -0.011037
      6.63009      9.67334      1.83582        -0.105878      0.004214      0.020084
     -5.07368     10.57857     12.66738        -0.004362     -0.029440      0.014676
      8.51729      2.93557      3.42022        -0.058474      0.015948     -0.008168
      5.12525      4.96700      6.36961         0.009060      0.046779      0.038211
      4.72894      3.03156      2.64387        -0.029690      0.019719     -0.010756
      2.43256      9.08696     11.50705        -0.033377      0.043781     -0.023659
      0.22978     10.07368      7.48300         0.007428      0.038086      0.125877
      9.17890      4.87417      6.98449        -0.001722     -0.016683     -0.039167
      0.34941      2.39431     11.95561         0.020576     -0.015112      0.003526
      1.97479      1.19728      2.24627         0.017518     -0.032888      0.007235
      6.78584      6.44913      2.79247         0.020541     -0.018547      0.052346
     10.98720      3.50946      2.27029        -0.000882      0.021522     -0.044628
     -2.29531     11.08742     11.87956        -0.060507     -0.001220      0.071758
     -1.81887      3.78603     11.25470         0.021492     -0.061930      0.011987
     11.55481      4.03483      7.07313        -0.049599     -0.037684      0.005741
      6.71115      3.04727      9.85898        -0.012655     -0.013812     -0.037688
     -1.76119     11.76986      6.58292         0.001203      0.021373     -0.100030
      4.69329      8.03357     11.27856        -0.039850     -0.056834      0.110454
      4.53114      8.23611      2.70717        -0.022467      0.131709     -0.075679
      4.18363      0.19077      2.80978        -0.015194      0.031933      0.016423
     -4.20534      7.60716      6.77875        -0.079903     -0.088190      0.015976
      2.36624      3.80985     11.60424         0.133716      0.005526     -0.018784
      2.39860      3.96445      2.55551         0.035634     -0.009824      0.054748
      9.85697      0.04368     11.43846        -0.035997     -0.019302     -0.047738
      8.67452      8.08043      3.05369        -0.020160     -0.070765      0.046793
      2.20730     11.42768      6.63225         0.028757      0.049464      0.129663
      2.71360      3.94117      7.22862        -0.185517      0.128930      0.039002
     -4.05904      8.37743     11.55293        -0.072721      0.050924      0.093474
      9.49234      0.86615      2.00592        -0.033096     -0.009608     -0.035548
     -0.18764      2.98328      2.06808         0.028483     -0.008899      0.014171
      0.25251     10.94171     11.27251         0.044275     -0.024807     -0.144089
     -2.24706      6.23211     11.29571        -0.011276      0.113867     -0.008513
      0.41988      4.94115      7.06506        -0.070268     -0.031172     -0.099689
      2.45561      9.20281      6.86155         0.080210     -0.045854      0.047121
      4.69475      2.44064      6.86328         0.024072      0.044026     -0.023424
      7.19590      8.62735     12.16429        -0.021295      0.011776      0.013691
      4.15827     10.65657      1.91143        -0.000502      0.032596      0.005328
      2.61873      1.40414     12.04094         0.104691     -0.165239      0.015608
      9.15055      5.64318      2.62397        -0.014948     -0.016977     -0.027443
      6.85053      6.60077      7.13628        -0.034593      0.007783      0.011439
      6.91426      1.06875      2.36701         0.139414      0.050726      0.028344
     -2.40100      9.17889      7.33088        -0.064150      0.033329     -0.018022
      2.66304      6.60373     11.42673         0.051410      0.045431      0.043621
      4.25165      5.42713      3.26143        -0.061713     -0.078531      0.055897
     11.78398      1.41210     12.06491         0.011880     -0.062026      0.025222
     -4.52097     10.50523      2.05196         0.037565      0.044641      0.005099
      9.74208      2.49645      6.43754        -0.006549     -0.054895     -0.026432
     -1.47171      3.13919     13.77443         0.011213      0.029319      0.150793
     -1.52606     11.22057      9.36404        -0.088862     -0.062149     -0.062392
     -1.20255      5.11369      9.28469        -0.085975      0.018424     -0.011074
      3.08548      8.01667      9.38289        -0.086854      0.065376     -0.189798
      5.62456      1.55454      4.74739         0.029521     -0.012222      0.104662
      4.75075      8.83168      0.10911        -0.006053      0.024026      0.019028
      3.45291      0.29364      0.45112        -0.043250      0.016890      0.024364
     10.44397      4.35591      4.87386        -0.028750     -0.029142      0.103248
      5.31658      7.16853      5.18849        -0.013325      0.057783     -0.046480
     -3.16936      7.47254      9.03364        -0.040248     -0.037468     -0.024520
      1.80954      5.18923      9.14004         0.016292     -0.060230      0.149019
      3.49517      3.58578      4.75800         0.020438      0.012404      0.061095
     10.49225      0.12087     13.79417         0.049627     -0.050424     -0.045762
      8.74937      8.45076      0.26801        -0.005573      0.030906      0.048417
      8.57669      0.57741      4.44995        -0.008558     -0.054341     -0.049554
      2.16900     10.63883      9.06921        -0.041590     -0.024949     -0.162563
      1.84626      2.95941     13.89180        -0.029512     -0.040268      0.028409
      8.23901      6.36108      4.80011        -0.077229     -0.034345     -0.020974
 -----------------------------------------------------------------------------------
    total drift:                                0.068202      0.184135      0.520029


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -995.96636781 eV

  energy  without entropy=     -995.96499291  energy(sigma->0) =     -995.96568036
 
 d Force = 0.1072439E-01[ 0.112E-01, 0.103E-01]  d Energy = 0.1137163E-01-0.647E-03
 d Force = 0.5246495E+01[ 0.536E+01, 0.514E+01]  d Ewald  = 0.5470637E+01-0.224E+00


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


    POTLOK:  cpu time      2.2313: real time      2.2390


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


 stress matrix after NEB project (eV)
     -0.99550     -0.01433      0.06112
     -0.01393     -0.10689     -0.33083
      0.05921     -0.32816     -0.35519
  FORCES: max atom, RMS     0.602369    0.120256
  FORCE total and by dimension    1.255504    0.586840
  Stress total and by dimension    1.163352    0.995502


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


    WAVPRE:  cpu time      0.0193: real time      0.0196
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44277.45 KBytes
  max/ min on nodes  :       1633.68        992.04

    ORTHCH:  cpu time      0.1682: real time      0.1689
    POTLOK:  cpu time      2.2450: real time      2.2508
    EDDIAG:  cpu time      0.5119: real time      0.5131
     LOOP+:  cpu time    151.9133: real time    152.3344


--------------------------------------- Ionic step       11  -------------------------------------------




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


    TRIAL :  cpu time      2.8120: real time      2.8216
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8201: real time      2.8297

 eigenvalue-minimisations  :  2850
 total energy-change (2. order) : 0.7975700E-01  (-0.5102110E+01)
 number of electron     771.0000055 magnetization       2.9946064
 augmentation part      163.8022600 magnetization       0.8924524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.79433346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.89732215
  PAW double counting   =     84279.71678145   -91715.10863473
  entropy T*S    EENTRO =        -0.00166330
  eigenvalues    EBANDS =    -21652.00792673
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.88660211 eV

  energy without entropy =     -995.88493882  energy(sigma->0) =     -995.88577046


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




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


    TRIAL :  cpu time      3.2195: real time      3.2286
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.2209: real time      3.2305

 eigenvalue-minimisations  :  3650
 total energy-change (2. order) :-0.9716618E-01  (-0.9716579E-01)
 number of electron     771.0000055 magnetization       2.9946064
 augmentation part      163.8022600 magnetization       0.8924524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.79433346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.89732215
  PAW double counting   =     84279.71678145   -91715.10863473
  entropy T*S    EENTRO =        -0.00167489
  eigenvalues    EBANDS =    -21652.10508132
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.98376829 eV

  energy without entropy =     -995.98209340  energy(sigma->0) =     -995.98293085


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




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


    TRIAL :  cpu time      3.2129: real time      3.2220
    CORREC:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.2150: real time      3.2242

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.7838714E-02  (-0.7838712E-02)
 number of electron     771.0000055 magnetization       2.9946064
 augmentation part      163.8022600 magnetization       0.8924524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.79433346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.89732215
  PAW double counting   =     84279.71678145   -91715.10863473
  entropy T*S    EENTRO =        -0.00167513
  eigenvalues    EBANDS =    -21652.11291979
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99160701 eV

  energy without entropy =     -995.98993188  energy(sigma->0) =     -995.99076944


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    TRIAL :  cpu time      3.2754: real time      3.2841
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.2772: real time      3.2863

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.3305603E-03  (-0.3305598E-03)
 number of electron     771.0000055 magnetization       2.9946064
 augmentation part      163.8022600 magnetization       0.8924524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.79433346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.89732215
  PAW double counting   =     84279.71678145   -91715.10863473
  entropy T*S    EENTRO =        -0.00167513
  eigenvalues    EBANDS =    -21652.11325035
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99193757 eV

  energy without entropy =     -995.99026244  energy(sigma->0) =     -995.99110000


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    TRIAL :  cpu time      3.0050: real time      3.0130
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      3.1446: real time      3.1535

 eigenvalue-minimisations  :  3260
 total energy-change (2. order) :-0.4093999E-04  (-0.4094176E-04)
 number of electron     771.0000070 magnetization       2.9931942
 augmentation part      163.7958495 magnetization       0.8921472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.79433346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.89732215
  PAW double counting   =     84279.71678145   -91715.10863473
  entropy T*S    EENTRO =        -0.00167513
  eigenvalues    EBANDS =    -21652.11329129
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99197851 eV

  energy without entropy =     -995.99030338  energy(sigma->0) =     -995.99114094


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4473: real time      0.4483
    SETDIJ:  cpu time      1.7585: real time      1.7631
    TRIAL :  cpu time      1.8137: real time      1.8189
    CORREC:  cpu time      3.1186: real time      3.1270
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.2891: real time      7.3092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2269568E-01  (-0.1933202E-02)
 number of electron     771.0000070 magnetization       2.9943112
 augmentation part      163.7899262 magnetization       0.8928036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62876.43749432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.96969789
  PAW double counting   =     84262.41501005   -91697.56155458
  entropy T*S    EENTRO =        -0.00143606
  eigenvalues    EBANDS =    -21651.76511923
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96928282 eV

  energy without entropy =     -995.96784676  energy(sigma->0) =     -995.96856479


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5239: real time      0.5254
    SETDIJ:  cpu time      1.7437: real time      1.7484
    TRIAL :  cpu time      1.7815: real time      1.7863
    CORREC:  cpu time      3.1197: real time      3.1285
    CHARGE:  cpu time      0.1549: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.3249: real time      7.3455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1932898E-02  (-0.3418861E-02)
 number of electron     771.0000070 magnetization       2.9957816
 augmentation part      163.8006907 magnetization       0.8943436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62874.78282561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.91027026
  PAW double counting   =     84261.10912431   -91695.60167134
  entropy T*S    EENTRO =        -0.00110933
  eigenvalues    EBANDS =    -21654.01652977
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97121572 eV

  energy without entropy =     -995.97010639  energy(sigma->0) =     -995.97066106


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4453: real time      0.4464
    SETDIJ:  cpu time      1.7753: real time      1.7799
    TRIAL :  cpu time      1.8278: real time      1.8330
    CORREC:  cpu time      3.1497: real time      3.1581
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3375: real time      7.3572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3437187E-02  (-0.9989367E-03)
 number of electron     771.0000070 magnetization       2.9959963
 augmentation part      163.7961868 magnetization       0.8941279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.77906036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.95400317
  PAW double counting   =     84263.17849545   -91698.71827012
  entropy T*S    EENTRO =        -0.00105991
  eigenvalues    EBANDS =    -21652.02056421
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97465291 eV

  energy without entropy =     -995.97359299  energy(sigma->0) =     -995.97412295


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4485: real time      0.4496
    SETDIJ:  cpu time      1.7951: real time      1.7998
    TRIAL :  cpu time      1.8630: real time      1.8683
    CORREC:  cpu time      3.1578: real time      3.1663
    CHARGE:  cpu time      0.1410: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      7.4062: real time      7.4265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9947190E-03  (-0.6598361E-03)
 number of electron     771.0000070 magnetization       2.9959453
 augmentation part      163.7955419 magnetization       0.8940121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.37694692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.93594435
  PAW double counting   =     84263.11795603   -91698.34614648
  entropy T*S    EENTRO =        -0.00107128
  eigenvalues    EBANDS =    -21652.71724718
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97564763 eV

  energy without entropy =     -995.97457635  energy(sigma->0) =     -995.97511199


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4468: real time      0.4481
    SETDIJ:  cpu time      1.7891: real time      1.7937
    TRIAL :  cpu time      1.8128: real time      1.8180
    CORREC:  cpu time      3.1930: real time      3.2015
    CHARGE:  cpu time      0.1479: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      7.3905: real time      7.4110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6494126E-03  (-0.5085958E-03)
 number of electron     771.0000070 magnetization       2.9957781
 augmentation part      163.7946716 magnetization       0.8939453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.63552016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.94443319
  PAW double counting   =     84263.53126993   -91698.79396442
  entropy T*S    EENTRO =        -0.00110897
  eigenvalues    EBANDS =    -21652.43329680
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97629704 eV

  energy without entropy =     -995.97518807  energy(sigma->0) =     -995.97574256


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




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


    POTLOK:  cpu time      0.5148: real time      0.5160
    SETDIJ:  cpu time      1.7838: real time      1.7884
    TRIAL :  cpu time      1.7960: real time      1.8011
    CORREC:  cpu time      3.1481: real time      3.1566
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.4032: real time      7.4235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5051236E-03  (-0.3119389E-03)
 number of electron     771.0000070 magnetization       2.9955591
 augmentation part      163.7939854 magnetization       0.8938862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.68690974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.94508592
  PAW double counting   =     84263.63353775   -91698.83909383
  entropy T*S    EENTRO =        -0.00115805
  eigenvalues    EBANDS =    -21652.44016581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97680216 eV

  energy without entropy =     -995.97564411  energy(sigma->0) =     -995.97622314


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5197: real time      0.5211
    SETDIJ:  cpu time      1.7849: real time      1.7896
    TRIAL :  cpu time      1.8568: real time      1.8617
    CORREC:  cpu time      3.1772: real time      3.1860
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.4773: real time      7.4980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3083705E-03  (-0.7102848E-03)
 number of electron     771.0000070 magnetization       2.9946429
 augmentation part      163.7990506 magnetization       0.8936074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.52077117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.93675422
  PAW double counting   =     84263.43062706   -91698.52259877
  entropy T*S    EENTRO =        -0.00135978
  eigenvalues    EBANDS =    -21652.71181631
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97711053 eV

  energy without entropy =     -995.97575076  energy(sigma->0) =     -995.97643065


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4629: real time      0.4640
    SETDIJ:  cpu time      1.7917: real time      1.7964
    TRIAL :  cpu time      1.8995: real time      1.9049
    CORREC:  cpu time      3.1813: real time      3.1900
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.4757: real time      7.4959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6539817E-03  (-0.1878151E-03)
 number of electron     771.0000070 magnetization       2.9944033
 augmentation part      163.7989665 magnetization       0.8933113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.98901244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.94699975
  PAW double counting   =     84263.72753925   -91699.11817975
  entropy T*S    EENTRO =        -0.00141123
  eigenvalues    EBANDS =    -21651.95560405
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97776452 eV

  energy without entropy =     -995.97635329  energy(sigma->0) =     -995.97705890


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4595: real time      0.4608
    SETDIJ:  cpu time      1.7979: real time      1.8026
    TRIAL :  cpu time      1.9253: real time      1.9305
    CORREC:  cpu time      3.1743: real time      3.1831
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.5043: real time      7.5249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1958500E-03  (-0.1679240E-03)
 number of electron     771.0000070 magnetization       2.9944149
 augmentation part      163.7979668 magnetization       0.8930012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.91449457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.94221866
  PAW double counting   =     84263.57766952   -91698.91667234
  entropy T*S    EENTRO =        -0.00140800
  eigenvalues    EBANDS =    -21652.07712290
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97796037 eV

  energy without entropy =     -995.97655237  energy(sigma->0) =     -995.97725637


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




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5343: real time      0.5356
    SETDIJ:  cpu time      1.7914: real time      1.7961
    TRIAL :  cpu time      1.7759: real time      1.7810
    CORREC:  cpu time      3.1104: real time      3.1188
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.3701: real time      7.3900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1682228E-03  (-0.1471021E-03)
 number of electron     771.0000070 magnetization       2.9945844
 augmentation part      163.7979063 magnetization       0.8930539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.86252990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.94083961
  PAW double counting   =     84263.43551858   -91698.69878574
  entropy T*S    EENTRO =        -0.00137044
  eigenvalues    EBANDS =    -21652.20361564
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97812859 eV

  energy without entropy =     -995.97675815  energy(sigma->0) =     -995.97744337


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




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4522: real time      0.4535
    SETDIJ:  cpu time      1.7943: real time      1.7988
    TRIAL :  cpu time      1.8002: real time      1.8054
    CORREC:  cpu time      3.1233: real time      3.1317
    CHARGE:  cpu time      0.1381: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.3090: real time      7.3294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1473418E-03  (-0.9694586E-04)
 number of electron     771.0000070 magnetization       2.9948363
 augmentation part      163.7969469 magnetization       0.8933650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62876.01529802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.94898321
  PAW double counting   =     84263.50390654   -91698.80716312
  entropy T*S    EENTRO =        -0.00131468
  eigenvalues    EBANDS =    -21652.01918660
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97827593 eV

  energy without entropy =     -995.97696125  energy(sigma->0) =     -995.97761859


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




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4446: real time      0.4457
    SETDIJ:  cpu time      1.7675: real time      1.7721
    TRIAL :  cpu time      1.8058: real time      1.8110
    CORREC:  cpu time      3.1573: real time      3.1657
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.3224: real time      7.3423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9580473E-04  (-0.8393360E-04)
 number of electron     771.0000070 magnetization       2.9951161
 augmentation part      163.7968494 magnetization       0.8938281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.88538495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.94645186
  PAW double counting   =     84263.30475221   -91698.53045202
  entropy T*S    EENTRO =        -0.00125212
  eigenvalues    EBANDS =    -21652.22427666
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97837173 eV

  energy without entropy =     -995.97711962  energy(sigma->0) =     -995.97774568


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




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4438: real time      0.4449
    SETDIJ:  cpu time      1.8044: real time      1.8091
    TRIAL :  cpu time      1.8118: real time      1.8170
    CORREC:  cpu time      3.1785: real time      3.1870
    CHARGE:  cpu time      0.1621: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time      7.4017: real time      7.4217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8654705E-04  (-0.8886069E-04)
 number of electron     771.0000070 magnetization       2.9953477
 augmentation part      163.7985384 magnetization       0.8941526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.75847333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.94397980
  PAW double counting   =     84263.14606278   -91698.34373761
  entropy T*S    EENTRO =        -0.00119938
  eigenvalues    EBANDS =    -21652.37689030
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97845828 eV

  energy without entropy =     -995.97725890  energy(sigma->0) =     -995.97785859


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




--------------------------------------- Iteration     11(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5244: real time      0.5259
    SETDIJ:  cpu time      1.7851: real time      1.7897
    TRIAL :  cpu time      1.7699: real time      1.7747
    CORREC:  cpu time      3.0922: real time      3.1006
    CHARGE:  cpu time      0.1380: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3105: real time      7.3307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8925468E-04  (-0.3967814E-04)
 number of electron     771.0000070 magnetization       2.9954186
 augmentation part      163.7984368 magnetization       0.8940999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.83984604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.94915872
  PAW double counting   =     84263.27712272   -91698.59919483
  entropy T*S    EENTRO =        -0.00118255
  eigenvalues    EBANDS =    -21652.17644123
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97854754 eV

  energy without entropy =     -995.97736498  energy(sigma->0) =     -995.97795626


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




--------------------------------------- Iteration     11(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4877: real time      0.4888
    SETDIJ:  cpu time      1.8117: real time      1.8165
    TRIAL :  cpu time      1.8713: real time      1.8765
    CORREC:  cpu time      3.2607: real time      3.2696
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.5714: real time      7.5917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3972586E-04  (-0.3007274E-04)
 number of electron     771.0000070 magnetization       2.9952919
 augmentation part      163.7980894 magnetization       0.8938035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.70969200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.94473992
  PAW double counting   =     84263.20808703   -91698.49940560
  entropy T*S    EENTRO =        -0.00120960
  eigenvalues    EBANDS =    -21652.33298656
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97858726 eV

  energy without entropy =     -995.97737766  energy(sigma->0) =     -995.97798246


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




--------------------------------------- Iteration     11(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4502: real time      0.4515
    SETDIJ:  cpu time      1.7937: real time      1.7982
    TRIAL :  cpu time      1.7974: real time      1.8025
    CORREC:  cpu time      3.1196: real time      3.1279
    CHARGE:  cpu time      0.1510: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.3131: real time      7.3331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3310382E-04  (-0.3601273E-04)
 number of electron     771.0000070 magnetization       2.9949973
 augmentation part      163.7984690 magnetization       0.8935047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.64947552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.94143576
  PAW double counting   =     84263.25395132   -91698.51647838
  entropy T*S    EENTRO =        -0.00127328
  eigenvalues    EBANDS =    -21652.41869644
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97862037 eV

  energy without entropy =     -995.97734708  energy(sigma->0) =     -995.97798372


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




--------------------------------------- Iteration     11(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4506: real time      0.4517
    SETDIJ:  cpu time      1.7841: real time      1.7888
    TRIAL :  cpu time      1.9494: real time      1.9549
    CORREC:  cpu time      3.0977: real time      3.1059
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.4228: real time      7.4427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3473462E-04  (-0.1722770E-04)
 number of electron     771.0000070 magnetization       2.9948046
 augmentation part      163.7979179 magnetization       0.8935015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.79325425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.94477446
  PAW double counting   =     84263.54898672   -91698.87119002
  entropy T*S    EENTRO =        -0.00131445
  eigenvalues    EBANDS =    -21652.21855123
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97865510 eV

  energy without entropy =     -995.97734065  energy(sigma->0) =     -995.97799787


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




--------------------------------------- Iteration     11(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4864: real time      0.4876
    SETDIJ:  cpu time      1.7803: real time      1.7850
    TRIAL :  cpu time      1.8006: real time      1.8057
    CORREC:  cpu time      3.0886: real time      3.0969
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.3006: real time      7.3203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1761544E-04  (-0.1639860E-04)
 number of electron     771.0000070 magnetization       2.9947160
 augmentation part      163.7975824 magnetization       0.8937027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.75717007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.94198165
  PAW double counting   =     84263.59130259   -91698.87640823
  entropy T*S    EENTRO =        -0.00133303
  eigenvalues    EBANDS =    -21652.28891670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97867272 eV

  energy without entropy =     -995.97733969  energy(sigma->0) =     -995.97800620


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




--------------------------------------- Iteration     11(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4632: real time      0.4646
    SETDIJ:  cpu time      1.7700: real time      1.7746
    TRIAL :  cpu time      1.7803: real time      1.7852
    CORREC:  cpu time      3.1501: real time      3.1588
    CHARGE:  cpu time      0.1384: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.3031: real time      7.3233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1267134E-04  (-0.1238157E-04)
 number of electron     771.0000070 magnetization       2.9946813
 augmentation part      163.7979351 magnetization       0.8938122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.72432622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.94022037
  PAW double counting   =     84263.55719821   -91698.81818324
  entropy T*S    EENTRO =        -0.00133992
  eigenvalues    EBANDS =    -21652.34411397
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97868539 eV

  energy without entropy =     -995.97734547  energy(sigma->0) =     -995.97801543


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




--------------------------------------- Iteration     11(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4471: real time      0.4482
    SETDIJ:  cpu time      1.7793: real time      1.7840
    TRIAL :  cpu time      1.7771: real time      1.7822
    CORREC:  cpu time      3.1515: real time      3.1599
    EDDIAG:  cpu time      0.5390: real time      0.5403
    CHARGE:  cpu time      0.1526: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.8475: real time      7.8690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8238712E-05  (-0.5870480E-05)
 number of electron     771.0000070 magnetization       2.9947478
 augmentation part      163.7979391 magnetization       0.8937777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.13823008
  Ewald energy   TEWEN  =     -6821.00321918
  -Hartree energ DENC   =    -62875.78634235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.94255991
  PAW double counting   =     84263.56390642   -91698.86292136
  entropy T*S    EENTRO =        -0.00132522
  eigenvalues    EBANDS =    -21652.24640883
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97869363 eV

  energy without entropy =     -995.97736840  energy(sigma->0) =     -995.97803102


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


  average scaling for gradient   0.2806


 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 -90.3363       2 -54.0172       3 -52.7234       4 -54.6358       5 -54.3800
       6 -50.7144       7 -51.9310       8 -52.7424       9 -50.1339      10-103.8345
      11-104.3515      12-103.9742      13-105.2754      14-105.8889      15-104.9332
      16-105.4027      17-105.7400      18-106.5179      19-105.3232      20-105.3090
      21-105.4928      22-104.0878      23-105.7209      24 -85.0649      25 -85.5110
      26 -84.8341      27 -84.5057      28 -85.2875      29 -84.3390      30 -84.9610
      31 -84.0037      32 -85.3066      33 -86.4330      34 -84.9837      35 -84.2017
      36 -85.9717      37 -86.3083      38-126.4359      39-122.8666      40-125.2989
      41-124.9303      42-125.1909      43-125.8265      44-125.4846      45-123.3072
      46-122.3896      47-124.1507      48-126.4658      49-125.3131      50-124.8021
      51-126.1879      52-125.1259      53-126.1409      54-124.4800      55-124.5841
      56-124.1198      57-122.5660      58-126.1516      59-125.1792      60-125.6811
      61-125.4666      62-124.4597      63-123.7678      64-124.4820      65-124.8618
      66-125.1822      67-125.2010      68-125.7154      69-124.1693      70-127.6169
      71-126.3645      72-122.3841      73-126.5768      74-124.0780      75-123.1154
      76-124.8135      77-125.5980      78-126.9020      79-126.4940      80-122.4192
      81-126.1346      82-124.6758      83-124.4837      84-125.4573      85-124.1019
      86-124.9043      87-124.9073      88-125.3634      89-126.7482      90-124.1829
      91-125.5928      92-125.5130      93-123.0462      94-125.3967      95-124.7586
      96-125.5563      97-123.4798      98-124.1233      99-124.9708     100-125.4123
     101-124.4448     102-125.6167     103-126.4418     104-127.3055     105-122.2027
     106-124.9152     107-126.4706     108-125.2242     109-124.7714
 
 
 
 E-fermi :  -0.8896     XC(G=0):  -6.7849     alpha+bet : -6.1936

 Fermi energy:        -0.8895640990

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5810      1.00000
      2    -140.3273      1.00000
      3    -139.9633      1.00000
      4    -138.6774      1.00000
      5    -138.6572      1.00000
      6    -137.8660      1.00000
      7    -136.6503      1.00000
      8    -136.0658      1.00000
      9    -118.2760      1.00000
     10    -107.3379      1.00000
     11    -106.7126      1.00000
     12    -106.5644      1.00000
     13    -106.5444      1.00000
     14    -106.3154      1.00000
     15    -106.2244      1.00000
     16    -106.1451      1.00000
     17    -106.1325      1.00000
     18    -106.1014      1.00000
     19    -105.7547      1.00000
     20    -105.1745      1.00000
     21    -104.9113      1.00000
     22    -104.7962      1.00000
     23    -104.6575      1.00000
     24     -94.8711      1.00000
     25     -94.8039      1.00000
     26     -94.7011      1.00000
     27     -94.5507      1.00000
     28     -94.5470      1.00000
     29     -94.5423      1.00000
     30     -94.2062      1.00000
     31     -94.1776      1.00000
     32     -94.1578      1.00000
     33     -92.9588      1.00000
     34     -92.9320      1.00000
     35     -92.8794      1.00000
     36     -92.8678      1.00000
     37     -92.8413      1.00000
     38     -92.8096      1.00000
     39     -92.1619      1.00000
     40     -92.0449      1.00000
     41     -92.0383      1.00000
     42     -90.8762      1.00000
     43     -90.8664      1.00000
     44     -90.8521      1.00000
     45     -90.2878      1.00000
     46     -90.2802      1.00000
     47     -90.2728      1.00000
     48     -74.5520      1.00000
     49     -74.3645      1.00000
     50     -73.4048      1.00000
     51     -67.1330      1.00000
     52     -67.0443      1.00000
     53     -67.0200      1.00000
     54     -66.4661      1.00000
     55     -66.4334      1.00000
     56     -66.4258      1.00000
     57     -66.3149      1.00000
     58     -66.2953      1.00000
     59     -66.2921      1.00000
     60     -66.2790      1.00000
     61     -66.2685      1.00000
     62     -66.2496      1.00000
     63     -66.0972      1.00000
     64     -66.0546      1.00000
     65     -66.0017      1.00000
     66     -65.9773      1.00000
     67     -65.9485      1.00000
     68     -65.9251      1.00000
     69     -65.9070      1.00000
     70     -65.8945      1.00000
     71     -65.8809      1.00000
     72     -65.8689      1.00000
     73     -65.8475      1.00000
     74     -65.8371      1.00000
     75     -65.8206      1.00000
     76     -65.8131      1.00000
     77     -65.8034      1.00000
     78     -65.5034      1.00000
     79     -65.4806      1.00000
     80     -65.4674      1.00000
     81     -64.9577      1.00000
     82     -64.9038      1.00000
     83     -64.8452      1.00000
     84     -64.6844      1.00000
     85     -64.6424      1.00000
     86     -64.5910      1.00000
     87     -64.5576      1.00000
     88     -64.5321      1.00000
     89     -64.4857      1.00000
     90     -64.4293      1.00000
     91     -64.3900      1.00000
     92     -64.3371      1.00000
     93     -26.0979      1.00000
     94     -25.9728      1.00000
     95     -25.1070      1.00000
     96     -24.9687      1.00000
     97     -24.7850      1.00000
     98     -24.6497      1.00000
     99     -24.6070      1.00000
    100     -24.3369      1.00000
    101     -24.1891      1.00000
    102     -24.0827      1.00000
    103     -23.8291      1.00000
    104     -23.7753      1.00000
    105     -23.7169      1.00000
    106     -23.6771      1.00000
    107     -23.5552      1.00000
    108     -23.3968      1.00000
    109     -23.3647      1.00000
    110     -23.2679      1.00000
    111     -23.2222      1.00000
    112     -23.1097      1.00000
    113     -23.0232      1.00000
    114     -22.9576      1.00000
    115     -22.7452      1.00000
    116     -22.6605      1.00000
    117     -22.6040      1.00000
    118     -22.4421      1.00000
    119     -22.3560      1.00000
    120     -22.3367      1.00000
    121     -22.2901      1.00000
    122     -22.2568      1.00000
    123     -22.2512      1.00000
    124     -22.1983      1.00000
    125     -22.0460      1.00000
    126     -21.9816      1.00000
    127     -21.9469      1.00000
    128     -21.9350      1.00000
    129     -21.8951      1.00000
    130     -21.8782      1.00000
    131     -21.7858      1.00000
    132     -21.7320      1.00000
    133     -21.7019      1.00000
    134     -21.6574      1.00000
    135     -21.5602      1.00000
    136     -21.5534      1.00000
    137     -21.4569      1.00000
    138     -21.4412      1.00000
    139     -21.4011      1.00000
    140     -21.3863      1.00000
    141     -21.2571      1.00000
    142     -21.2035      1.00000
    143     -21.1741      1.00000
    144     -21.1484      1.00000
    145     -21.1228      1.00000
    146     -21.0369      1.00000
    147     -21.0082      1.00000
    148     -20.8605      1.00000
    149     -20.8216      1.00000
    150     -20.7622      1.00000
    151     -20.6309      1.00000
    152     -20.6034      1.00000
    153     -20.3973      1.00000
    154     -20.2661      1.00000
    155     -20.2527      1.00000
    156     -19.8425      1.00000
    157     -19.6948      1.00000
    158     -19.4929      1.00000
    159     -19.2057      1.00000
    160     -19.0206      1.00000
    161     -18.8254      1.00000
    162     -18.5457      1.00000
    163     -18.4874      1.00000
    164     -18.3629      1.00000
    165     -14.4756      1.00000
    166     -13.5157      1.00000
    167     -13.2228      1.00000
    168     -12.7939      1.00000
    169     -12.3767      1.00000
    170     -12.2486      1.00000
    171     -12.1443      1.00000
    172     -11.9788      1.00000
    173     -11.8169      1.00000
    174     -11.6239      1.00000
    175     -11.4322      1.00000
    176     -11.3460      1.00000
    177     -11.1765      1.00000
    178     -10.9945      1.00000
    179     -10.8933      1.00000
    180     -10.8213      1.00000
    181     -10.6383      1.00000
    182     -10.6099      1.00000
    183     -10.4734      1.00000
    184     -10.2935      1.00000
    185     -10.2013      1.00000
    186     -10.0496      1.00000
    187      -9.9935      1.00000
    188      -9.9138      1.00000
    189      -9.7939      1.00000
    190      -9.7627      1.00000
    191      -9.6704      1.00000
    192      -9.6289      1.00000
    193      -9.5533      1.00000
    194      -9.4644      1.00000
    195      -9.3899      1.00000
    196      -9.2823      1.00000
    197      -9.1875      1.00000
    198      -9.1176      1.00000
    199      -9.1085      1.00000
    200      -9.0800      1.00000
    201      -9.0060      1.00000
    202      -8.9040      1.00000
    203      -8.7302      1.00000
    204      -8.6762      1.00000
    205      -8.5966      1.00000
    206      -8.5209      1.00000
    207      -8.4813      1.00000
    208      -8.4222      1.00000
    209      -8.4073      1.00000
    210      -8.3473      1.00000
    211      -8.3039      1.00000
    212      -8.2666      1.00000
    213      -8.2328      1.00000
    214      -8.2031      1.00000
    215      -8.1404      1.00000
    216      -8.0337      1.00000
    217      -8.0002      1.00000
    218      -7.9644      1.00000
    219      -7.9091      1.00000
    220      -7.8802      1.00000
    221      -7.8448      1.00000
    222      -7.7947      1.00000
    223      -7.6137      1.00000
    224      -7.6018      1.00000
    225      -7.5542      1.00000
    226      -7.5104      1.00000
    227      -7.3126      1.00000
    228      -7.2810      1.00000
    229      -7.2523      1.00000
    230      -7.1709      1.00000
    231      -7.1463      1.00000
    232      -7.1284      1.00000
    233      -7.0956      1.00000
    234      -6.9791      1.00000
    235      -6.9287      1.00000
    236      -6.9059      1.00000
    237      -6.7892      1.00000
    238      -6.6715      1.00000
    239      -6.6690      1.00000
    240      -6.6076      1.00000
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    250      -6.2388      1.00000
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    252      -6.1475      1.00000
    253      -6.1155      1.00000
    254      -6.1000      1.00000
    255      -6.0849      1.00000
    256      -6.0685      1.00000
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    259      -5.9647      1.00000
    260      -5.9461      1.00000
    261      -5.8784      1.00000
    262      -5.8750      1.00000
    263      -5.8527      1.00000
    264      -5.8067      1.00000
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    266      -5.7264      1.00000
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    271      -5.5085      1.00000
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    274      -5.4195      1.00000
    275      -5.3889      1.00000
    276      -5.3757      1.00000
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    279      -5.3079      1.00000
    280      -5.2900      1.00000
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    283      -5.2019      1.00000
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    287      -5.1178      1.00000
    288      -5.1010      1.00000
    289      -5.0870      1.00000
    290      -5.0690      1.00000
    291      -5.0223      1.00000
    292      -4.9915      1.00000
    293      -4.9839      1.00000
    294      -4.9251      1.00000
    295      -4.9068      1.00000
    296      -4.8651      1.00000
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    298      -4.8265      1.00000
    299      -4.8199      1.00000
    300      -4.8141      1.00000
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    302      -4.7801      1.00000
    303      -4.7621      1.00000
    304      -4.7344      1.00000
    305      -4.6898      1.00000
    306      -4.6683      1.00000
    307      -4.5936      1.00000
    308      -4.5912      1.00000
    309      -4.5815      1.00000
    310      -4.5297      1.00000
    311      -4.5151      1.00000
    312      -4.4576      1.00000
    313      -4.4377      1.00000
    314      -4.3985      1.00000
    315      -4.3959      1.00000
    316      -4.3594      1.00000
    317      -4.3202      1.00000
    318      -4.2966      1.00000
    319      -4.2723      1.00000
    320      -4.2381      1.00000
    321      -4.1944      1.00000
    322      -4.1867      1.00000
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    382      -1.7464      1.00000
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    384      -1.6166      1.00000
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    386      -1.1496      1.00000
    387      -0.9921      0.99737
    388       0.6281      0.00000
    389       2.8003      0.00000
    390       3.4663      0.00000
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    460       7.8742      0.00000
    461       7.9170      0.00000
    462       7.9647      0.00000
    463       7.9837      0.00000
    464       8.0186      0.00000
    465       8.0401      0.00000
    466       8.0519      0.00000
    467       8.0873      0.00000
    468       8.1104      0.00000
    469       8.1373      0.00000
    470       8.1802      0.00000
    471       8.1948      0.00000
    472       8.2330      0.00000
    473       8.2477      0.00000
    474       8.2749      0.00000
    475       8.3187      0.00000
    476       8.3642      0.00000
    477       8.3851      0.00000
    478       8.4002      0.00000
    479       8.4570      0.00000
    480       8.4990      0.00000
    481       8.5145      0.00000
    482       8.5528      0.00000
    483       8.5745      0.00000
    484       8.5942      0.00000
    485       8.6376      0.00000
    486       8.6519      0.00000
    487       8.6661      0.00000
    488       8.7181      0.00000
    489       8.7359      0.00000
    490       8.7531      0.00000
    491       8.7887      0.00000
    492       8.8001      0.00000
    493       8.8427      0.00000
    494       8.8933      0.00000
    495       8.9101      0.00000
    496       8.9386      0.00000
    497       8.9763      0.00000
    498       9.0068      0.00000
    499       9.0481      0.00000
    500       9.0616      0.00000
    501       9.0976      0.00000
    502       9.1352      0.00000
    503       9.1738      0.00000
    504       9.1899      0.00000
    505       9.1959      0.00000
    506       9.2264      0.00000
    507       9.2618      0.00000
    508       9.3085      0.00000
    509       9.3735      0.00000
    510       9.3908      0.00000
    511       9.4490      0.00000
    512       9.4570      0.00000
    513       9.5099      0.00000
    514       9.5184      0.00000
    515       9.5689      0.00000
    516       9.5742      0.00000
    517       9.6780      0.00000
    518       9.6815      0.00000
    519       9.7780      0.00000
    520       9.8168      0.00000
 Fermi energy:        -0.8895640990

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5810      1.00000
      2    -140.3271      1.00000
      3    -139.9633      1.00000
      4    -138.6775      1.00000
      5    -138.6573      1.00000
      6    -137.8660      1.00000
      7    -136.6503      1.00000
      8    -136.0658      1.00000
      9    -117.3221      1.00000
     10    -107.3379      1.00000
     11    -106.7125      1.00000
     12    -106.5644      1.00000
     13    -106.5437      1.00000
     14    -106.3154      1.00000
     15    -106.2243      1.00000
     16    -106.1451      1.00000
     17    -106.1322      1.00000
     18    -106.1014      1.00000
     19    -105.7547      1.00000
     20    -105.1745      1.00000
     21    -104.9113      1.00000
     22    -104.7962      1.00000
     23    -104.6575      1.00000
     24     -94.8711      1.00000
     25     -94.8040      1.00000
     26     -94.7011      1.00000
     27     -94.5507      1.00000
     28     -94.5469      1.00000
     29     -94.5421      1.00000
     30     -94.2062      1.00000
     31     -94.1776      1.00000
     32     -94.1578      1.00000
     33     -92.9588      1.00000
     34     -92.9320      1.00000
     35     -92.8795      1.00000
     36     -92.8677      1.00000
     37     -92.8413      1.00000
     38     -92.8096      1.00000
     39     -92.1619      1.00000
     40     -92.0449      1.00000
     41     -92.0383      1.00000
     42     -90.8762      1.00000
     43     -90.8664      1.00000
     44     -90.8521      1.00000
     45     -90.2878      1.00000
     46     -90.2802      1.00000
     47     -90.2728      1.00000
     48     -73.2467      1.00000
     49     -73.2189      1.00000
     50     -73.0954      1.00000
     51     -67.1330      1.00000
     52     -67.0443      1.00000
     53     -67.0200      1.00000
     54     -66.4660      1.00000
     55     -66.4333      1.00000
     56     -66.4256      1.00000
     57     -66.3149      1.00000
     58     -66.2953      1.00000
     59     -66.2906      1.00000
     60     -66.2779      1.00000
     61     -66.2685      1.00000
     62     -66.2484      1.00000
     63     -66.0972      1.00000
     64     -66.0546      1.00000
     65     -66.0017      1.00000
     66     -65.9773      1.00000
     67     -65.9485      1.00000
     68     -65.9251      1.00000
     69     -65.9070      1.00000
     70     -65.8936      1.00000
     71     -65.8809      1.00000
     72     -65.8684      1.00000
     73     -65.8475      1.00000
     74     -65.8371      1.00000
     75     -65.8201      1.00000
     76     -65.8131      1.00000
     77     -65.8033      1.00000
     78     -65.5034      1.00000
     79     -65.4806      1.00000
     80     -65.4674      1.00000
     81     -64.9577      1.00000
     82     -64.9039      1.00000
     83     -64.8452      1.00000
     84     -64.6844      1.00000
     85     -64.6424      1.00000
     86     -64.5910      1.00000
     87     -64.5576      1.00000
     88     -64.5321      1.00000
     89     -64.4857      1.00000
     90     -64.4293      1.00000
     91     -64.3900      1.00000
     92     -64.3371      1.00000
     93     -26.0979      1.00000
     94     -25.9728      1.00000
     95     -25.1019      1.00000
     96     -24.9686      1.00000
     97     -24.7629      1.00000
     98     -24.6494      1.00000
     99     -24.5985      1.00000
    100     -24.3369      1.00000
    101     -24.1886      1.00000
    102     -24.0494      1.00000
    103     -23.8187      1.00000
    104     -23.7724      1.00000
    105     -23.7088      1.00000
    106     -23.6767      1.00000
    107     -23.5537      1.00000
    108     -23.3967      1.00000
    109     -23.3643      1.00000
    110     -23.2666      1.00000
    111     -23.2115      1.00000
    112     -23.1097      1.00000
    113     -23.0228      1.00000
    114     -22.9567      1.00000
    115     -22.7414      1.00000
    116     -22.6593      1.00000
    117     -22.5983      1.00000
    118     -22.4063      1.00000
    119     -22.3555      1.00000
    120     -22.3367      1.00000
    121     -22.2882      1.00000
    122     -22.2531      1.00000
    123     -22.2455      1.00000
    124     -22.1977      1.00000
    125     -22.0291      1.00000
    126     -21.9755      1.00000
    127     -21.9399      1.00000
    128     -21.8962      1.00000
    129     -21.8570      1.00000
    130     -21.8219      1.00000
    131     -21.7351      1.00000
    132     -21.7143      1.00000
    133     -21.6927      1.00000
    134     -21.6558      1.00000
    135     -21.5598      1.00000
    136     -21.5527      1.00000
    137     -21.4512      1.00000
    138     -21.4406      1.00000
    139     -21.4004      1.00000
    140     -21.2313      1.00000
    141     -21.2007      1.00000
    142     -21.1476      1.00000
    143     -21.1224      1.00000
    144     -21.1197      1.00000
    145     -21.0369      1.00000
    146     -21.0078      1.00000
    147     -20.8604      1.00000
    148     -20.8215      1.00000
    149     -20.7622      1.00000
    150     -20.6308      1.00000
    151     -20.6030      1.00000
    152     -20.3973      1.00000
    153     -20.2650      1.00000
    154     -20.2527      1.00000
    155     -19.8420      1.00000
    156     -19.6935      1.00000
    157     -19.4928      1.00000
    158     -19.2044      1.00000
    159     -19.0192      1.00000
    160     -18.8251      1.00000
    161     -18.5437      1.00000
    162     -18.4865      1.00000
    163     -18.3605      1.00000
    164     -16.3300      1.00000
    165     -14.4756      1.00000
    166     -13.5026      1.00000
    167     -13.2226      1.00000
    168     -12.7931      1.00000
    169     -12.3322      1.00000
    170     -12.2430      1.00000
    171     -12.1381      1.00000
    172     -11.9671      1.00000
    173     -11.8141      1.00000
    174     -11.6224      1.00000
    175     -11.4314      1.00000
    176     -11.3459      1.00000
    177     -11.1747      1.00000
    178     -10.9852      1.00000
    179     -10.8895      1.00000
    180     -10.8117      1.00000
    181     -10.6306      1.00000
    182     -10.6087      1.00000
    183     -10.4634      1.00000
    184     -10.2918      1.00000
    185     -10.1940      1.00000
    186     -10.0447      1.00000
    187      -9.9907      1.00000
    188      -9.8965      1.00000
    189      -9.7912      1.00000
    190      -9.7439      1.00000
    191      -9.6501      1.00000
    192      -9.6240      1.00000
    193      -9.5434      1.00000
    194      -9.4614      1.00000
    195      -9.3729      1.00000
    196      -9.2741      1.00000
    197      -9.1845      1.00000
    198      -9.1162      1.00000
    199      -9.0991      1.00000
    200      -9.0572      1.00000
    201      -9.0003      1.00000
    202      -8.8947      1.00000
    203      -8.6893      1.00000
    204      -8.6689      1.00000
    205      -8.5789      1.00000
    206      -8.4572      1.00000
    207      -8.4487      1.00000
    208      -8.4110      1.00000
    209      -8.3756      1.00000
    210      -8.3278      1.00000
    211      -8.2930      1.00000
    212      -8.2543      1.00000
    213      -8.2129      1.00000
    214      -8.1812      1.00000
    215      -8.1316      1.00000
    216      -8.0272      1.00000
    217      -7.9879      1.00000
    218      -7.9482      1.00000
    219      -7.9017      1.00000
    220      -7.8794      1.00000
    221      -7.8247      1.00000
    222      -7.7797      1.00000
    223      -7.6108      1.00000
    224      -7.6005      1.00000
    225      -7.5537      1.00000
    226      -7.5082      1.00000
    227      -7.3088      1.00000
    228      -7.2793      1.00000
    229      -7.2432      1.00000
    230      -7.1702      1.00000
    231      -7.1394      1.00000
    232      -7.1271      1.00000
    233      -7.0859      1.00000
    234      -6.9744      1.00000
    235      -6.9207      1.00000
    236      -6.9050      1.00000
    237      -6.6882      1.00000
    238      -6.6674      1.00000
    239      -6.6222      1.00000
    240      -6.5941      1.00000
    241      -6.5775      1.00000
    242      -6.5517      1.00000
    243      -6.5278      1.00000
    244      -6.4775      1.00000
    245      -6.4256      1.00000
    246      -6.3939      1.00000
    247      -6.3368      1.00000
    248      -6.3067      1.00000
    249      -6.2851      1.00000
    250      -6.2133      1.00000
    251      -6.1828      1.00000
    252      -6.1280      1.00000
    253      -6.1012      1.00000
    254      -6.0476      1.00000
    255      -6.0380      1.00000
    256      -6.0242      1.00000
    257      -5.9639      1.00000
    258      -5.9431      1.00000
    259      -5.8757      1.00000
    260      -5.8663      1.00000
    261      -5.8472      1.00000
    262      -5.7991      1.00000
    263      -5.7393      1.00000
    264      -5.7082      1.00000
    265      -5.6480      1.00000
    266      -5.5602      1.00000
    267      -5.5592      1.00000
    268      -5.5393      1.00000
    269      -5.4674      1.00000
    270      -5.4446      1.00000
    271      -5.4260      1.00000
    272      -5.4177      1.00000
    273      -5.3865      1.00000
    274      -5.3695      1.00000
    275      -5.3638      1.00000
    276      -5.3068      1.00000
    277      -5.2832      1.00000
    278      -5.2555      1.00000
    279      -5.2243      1.00000
    280      -5.2009      1.00000
    281      -5.1577      1.00000
    282      -5.1458      1.00000
    283      -5.1236      1.00000
    284      -5.1160      1.00000
    285      -5.0895      1.00000
    286      -5.0790      1.00000
    287      -5.0531      1.00000
    288      -5.0301      1.00000
    289      -5.0064      1.00000
    290      -4.9734      1.00000
    291      -4.9499      1.00000
    292      -4.9193      1.00000
    293      -4.8988      1.00000
    294      -4.8559      1.00000
    295      -4.8398      1.00000
    296      -4.8229      1.00000
    297      -4.8117      1.00000
    298      -4.7851      1.00000
    299      -4.7824      1.00000
    300      -4.7658      1.00000
    301      -4.7331      1.00000
    302      -4.7240      1.00000
    303      -4.6762      1.00000
    304      -4.6554      1.00000
    305      -4.5871      1.00000
    306      -4.5694      1.00000
    307      -4.5573      1.00000
    308      -4.5167      1.00000
    309      -4.4918      1.00000
    310      -4.4450      1.00000
    311      -4.4018      1.00000
    312      -4.3945      1.00000
    313      -4.3424      1.00000
    314      -4.3370      1.00000
    315      -4.3060      1.00000
    316      -4.2647      1.00000
    317      -4.2387      1.00000
    318      -4.2197      1.00000
    319      -4.1908      1.00000
    320      -4.1763      1.00000
    321      -4.1581      1.00000
    322      -4.1250      1.00000
    323      -4.0774      1.00000
    324      -4.0457      1.00000
    325      -4.0091      1.00000
    326      -4.0040      1.00000
    327      -3.9797      1.00000
    328      -3.9384      1.00000
    329      -3.9306      1.00000
    330      -3.9221      1.00000
    331      -3.8490      1.00000
    332      -3.8393      1.00000
    333      -3.8150      1.00000
    334      -3.7808      1.00000
    335      -3.7639      1.00000
    336      -3.7163      1.00000
    337      -3.6918      1.00000
    338      -3.6597      1.00000
    339      -3.5920      1.00000
    340      -3.5789      1.00000
    341      -3.5574      1.00000
    342      -3.5381      1.00000
    343      -3.5144      1.00000
    344      -3.4721      1.00000
    345      -3.4161      1.00000
    346      -3.4010      1.00000
    347      -3.3654      1.00000
    348      -3.3448      1.00000
    349      -3.3171      1.00000
    350      -3.2246      1.00000
    351      -3.1818      1.00000
    352      -3.1699      1.00000
    353      -3.1454      1.00000
    354      -3.1107      1.00000
    355      -3.0901      1.00000
    356      -3.0532      1.00000
    357      -2.9925      1.00000
    358      -2.9697      1.00000
    359      -2.9612      1.00000
    360      -2.9193      1.00000
    361      -2.9094      1.00000
    362      -2.8486      1.00000
    363      -2.8227      1.00000
    364      -2.7685      1.00000
    365      -2.7523      1.00000
    366      -2.7121      1.00000
    367      -2.6897      1.00000
    368      -2.6672      1.00000
    369      -2.6193      1.00000
    370      -2.5573      1.00000
    371      -2.5144      1.00000
    372      -2.4747      1.00000
    373      -2.4437      1.00000
    374      -2.4207      1.00000
    375      -2.3639      1.00000
    376      -2.1765      1.00000
    377      -2.1296      1.00000
    378      -2.0275      1.00000
    379      -1.7454      1.00000
    380      -1.6272      1.00000
    381      -1.6159      1.00000
    382      -1.2912      1.00000
    383      -1.1481      1.00000
    384      -0.9877      0.99620
    385      -0.7987      0.00642
    386       0.0088      0.00000
    387       0.0301      0.00000
    388       0.6282      0.00000
    389       2.8071      0.00000
    390       3.4999      0.00000
    391       3.6707      0.00000
    392       4.0100      0.00000
    393       4.3327      0.00000
    394       4.6694      0.00000
    395       4.7321      0.00000
    396       4.8911      0.00000
    397       5.0520      0.00000
    398       5.1233      0.00000
    399       5.1822      0.00000
    400       5.2534      0.00000
    401       5.3804      0.00000
    402       5.4113      0.00000
    403       5.5564      0.00000
    404       5.6076      0.00000
    405       5.6896      0.00000
    406       5.7743      0.00000
    407       5.8113      0.00000
    408       5.8627      0.00000
    409       5.8810      0.00000
    410       5.9445      0.00000
    411       6.0024      0.00000
    412       6.0514      0.00000
    413       6.1516      0.00000
    414       6.1695      0.00000
    415       6.2062      0.00000
    416       6.2581      0.00000
    417       6.2735      0.00000
    418       6.3813      0.00000
    419       6.4090      0.00000
    420       6.4580      0.00000
    421       6.5066      0.00000
    422       6.5788      0.00000
    423       6.5999      0.00000
    424       6.6629      0.00000
    425       6.6870      0.00000
    426       6.7126      0.00000
    427       6.8102      0.00000
    428       6.8719      0.00000
    429       6.9037      0.00000
    430       6.9434      0.00000
    431       6.9525      0.00000
    432       7.0274      0.00000
    433       7.0783      0.00000
    434       7.0964      0.00000
    435       7.1280      0.00000
    436       7.1388      0.00000
    437       7.1791      0.00000
    438       7.2080      0.00000
    439       7.2155      0.00000
    440       7.2901      0.00000
    441       7.3576      0.00000
    442       7.3659      0.00000
    443       7.4303      0.00000
    444       7.4573      0.00000
    445       7.4834      0.00000
    446       7.5258      0.00000
    447       7.5694      0.00000
    448       7.6034      0.00000
    449       7.6210      0.00000
    450       7.6710      0.00000
    451       7.6772      0.00000
    452       7.7143      0.00000
    453       7.7312      0.00000
    454       7.7451      0.00000
    455       7.7888      0.00000
    456       7.8070      0.00000
    457       7.8165      0.00000
    458       7.8274      0.00000
    459       7.8441      0.00000
    460       7.8887      0.00000
    461       7.9315      0.00000
    462       7.9726      0.00000
    463       7.9991      0.00000
    464       8.0297      0.00000
    465       8.0541      0.00000
    466       8.0697      0.00000
    467       8.1024      0.00000
    468       8.1334      0.00000
    469       8.1521      0.00000
    470       8.2028      0.00000
    471       8.2315      0.00000
    472       8.2456      0.00000
    473       8.2605      0.00000
    474       8.2985      0.00000
    475       8.3334      0.00000
    476       8.3888      0.00000
    477       8.3990      0.00000
    478       8.4095      0.00000
    479       8.4802      0.00000
    480       8.5108      0.00000
    481       8.5347      0.00000
    482       8.5630      0.00000
    483       8.5861      0.00000
    484       8.6022      0.00000
    485       8.6568      0.00000
    486       8.6682      0.00000
    487       8.6858      0.00000
    488       8.7242      0.00000
    489       8.7600      0.00000
    490       8.7722      0.00000
    491       8.8043      0.00000
    492       8.8256      0.00000
    493       8.8576      0.00000
    494       8.9109      0.00000
    495       8.9319      0.00000
    496       8.9571      0.00000
    497       8.9883      0.00000
    498       9.0316      0.00000
    499       9.0676      0.00000
    500       9.0793      0.00000
    501       9.1245      0.00000
    502       9.1512      0.00000
    503       9.1937      0.00000
    504       9.2014      0.00000
    505       9.2133      0.00000
    506       9.2410      0.00000
    507       9.2641      0.00000
    508       9.3190      0.00000
    509       9.3847      0.00000
    510       9.3972      0.00000
    511       9.4648      0.00000
    512       9.4694      0.00000
    513       9.5251      0.00000
    514       9.5379      0.00000
    515       9.5690      0.00000
    516       9.5904      0.00000
    517       9.7002      0.00000
    518       9.7039      0.00000
    519       9.7325      0.00000
    520      11.1098      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
-79.602  16.940 -16.819   0.050   0.126  -0.135   0.041   0.106
 16.940   3.716  -6.532  -0.010  -0.022   0.010  -0.008  -0.018
-16.819  -6.532  15.577   0.025   0.049  -0.036   0.025   0.041
  0.050  -0.010   0.025 -75.910  -0.339  -0.091 -66.143  -0.283
  0.126  -0.022   0.049  -0.339 -76.167   0.176  -0.283 -66.354
 -0.135   0.010  -0.036  -0.091   0.176 -76.412  -0.080   0.144
  0.041  -0.008   0.025 -66.143  -0.283  -0.080 -57.685  -0.236
  0.106  -0.018   0.041  -0.283 -66.354   0.144  -0.236 -57.858
 -0.117   0.006  -0.026  -0.080   0.144 -66.563  -0.070   0.118
  0.020  -0.010   0.042   6.841  -0.201  -0.025   3.546  -0.186
  0.060  -0.020   0.049  -0.201   6.663   0.123  -0.186   3.379
 -0.037   0.038  -0.036  -0.025   0.123   6.562  -0.021   0.113
 -0.099   0.010   0.016  -0.085   0.001   0.038  -0.077  -0.001
 -0.358   0.087  -0.076   0.068   0.024   0.001   0.057   0.021
 -0.002   0.011  -0.018  -0.015   0.081   0.044  -0.011   0.072
  0.185  -0.053   0.086   0.001  -0.100   0.098  -0.001  -0.090
 -0.267   0.060  -0.062  -0.012   0.015  -0.091  -0.011   0.010
  0.084  -0.000   0.001   0.043  -0.010  -0.049   0.038  -0.007
  0.377  -0.050  -0.075  -0.054  -0.013  -0.010  -0.045  -0.010
  0.020  -0.008  -0.028   0.021  -0.045  -0.032   0.016  -0.039
 -0.198   0.041   0.022  -0.010   0.056  -0.103  -0.007   0.049
  0.266  -0.038  -0.023   0.000  -0.025   0.068  -0.000  -0.019
 -0.062  -0.005  -0.026  -0.002   0.014   0.056   0.008   0.014
 -0.362  -0.030  -0.050   0.039   0.002   0.014   0.032  -0.000
 -0.034  -0.009   0.008  -0.027   0.013   0.017  -0.024   0.004
  0.193  -0.000   0.023   0.014  -0.013   0.104   0.014  -0.002
 -0.243  -0.009  -0.053   0.006   0.032  -0.041   0.009   0.030
 -0.008  -0.001   0.028  -0.015  -0.016  -0.004  -0.015  -0.013
 -0.008   0.001   0.028  -0.013  -0.014  -0.030  -0.009  -0.012
  0.006  -0.001  -0.021   0.009   0.003  -0.000   0.006  -0.002
  0.012   0.001  -0.037   0.015   0.023   0.004   0.015   0.018
 -0.006   0.000   0.016  -0.000   0.001  -0.016  -0.000   0.004
 -0.009  -0.001   0.030  -0.009  -0.026   0.008  -0.003  -0.024
  0.006   0.001  -0.017   0.019   0.008   0.005   0.016   0.007
  0.000   0.012  -0.005   0.140   0.086   0.012   0.114   0.074
  0.004   0.008   0.004   0.009   0.061   0.237   0.012   0.052
 -0.008  -0.008   0.008  -0.006   0.079   0.003  -0.008   0.059
 -0.009  -0.016   0.009  -0.137  -0.093   0.018  -0.111  -0.083
  0.011   0.005  -0.002   0.003  -0.088   0.096   0.002  -0.070
  0.000   0.014  -0.013  -0.025   0.184  -0.093  -0.015   0.153
 -0.007  -0.010   0.006  -0.081  -0.042   0.029  -0.070  -0.036
 pseudopotential strength for first ion, spin component:           2
-79.555  16.752 -16.683   0.004   0.056  -0.128   0.003   0.050
 16.752   3.719  -6.575   0.010   0.008   0.008   0.012   0.010
-16.683  -6.575  15.551  -0.016  -0.009  -0.031  -0.007  -0.007
  0.004   0.010  -0.016 -75.496  -0.006  -0.015 -65.789   0.005
  0.056   0.008  -0.009  -0.006 -75.459   0.013   0.005 -65.751
 -0.128   0.008  -0.031  -0.015   0.013 -75.501  -0.009   0.012
  0.003   0.012  -0.007 -65.789   0.005  -0.009 -57.383   0.012
  0.050   0.010  -0.007   0.005 -65.751   0.012   0.012 -57.346
 -0.113   0.006  -0.014  -0.009   0.012 -65.786  -0.005   0.011
 -0.041  -0.019   0.051   7.140  -0.086  -0.050   3.800  -0.095
 -0.029  -0.032   0.061  -0.086   7.108  -0.017  -0.095   3.758
 -0.032   0.034  -0.024  -0.050  -0.017   7.074  -0.050  -0.015
 -0.011   0.023  -0.028  -0.101  -0.012  -0.034  -0.088  -0.010
  0.016   0.037  -0.037   0.044   0.009  -0.012   0.041   0.011
  0.028   0.001  -0.002   0.011   0.078   0.048   0.009   0.072
  0.005   0.013  -0.022  -0.012  -0.087  -0.016  -0.010  -0.078
  0.010   0.011  -0.008  -0.023  -0.030  -0.068  -0.021  -0.024
  0.039  -0.011  -0.027   0.065   0.008   0.043   0.057   0.007
  0.079  -0.034  -0.196  -0.019   0.011   0.008  -0.014   0.011
 -0.007  -0.004  -0.047  -0.013  -0.037  -0.036  -0.013  -0.030
 -0.009   0.006   0.067   0.008   0.045   0.038   0.007   0.042
  0.028  -0.015  -0.089   0.010   0.028   0.042   0.005   0.023
 -0.071  -0.021   0.033  -0.034  -0.002  -0.062  -0.024  -0.003
 -0.144  -0.049   0.080  -0.008  -0.028  -0.002  -0.014  -0.031
 -0.003  -0.006   0.008   0.022  -0.005   0.027   0.021  -0.014
 -0.011  -0.011  -0.002  -0.002  -0.005  -0.073  -0.003   0.002
 -0.055  -0.018   0.044   0.004  -0.032  -0.018   0.008  -0.028
 -0.002   0.003   0.000   0.027   0.047  -0.004   0.017   0.037
 -0.003   0.003   0.013   0.038   0.015   0.090   0.034   0.011
  0.005  -0.002  -0.018  -0.003   0.001   0.000  -0.005  -0.006
  0.006  -0.003  -0.011  -0.040  -0.040  -0.020  -0.027  -0.033
 -0.006   0.001   0.019   0.000  -0.008   0.071  -0.001   0.001
 -0.002   0.004   0.000   0.026   0.057  -0.012   0.026   0.041
  0.003  -0.001  -0.005  -0.028  -0.020  -0.030  -0.023  -0.016
  0.010  -0.010   0.020  -0.064  -0.163   0.038  -0.061  -0.146
  0.012  -0.003  -0.014  -0.137  -0.029  -0.247  -0.126  -0.031
 -0.006  -0.001  -0.012   0.025   0.071  -0.006   0.022   0.056
 -0.018   0.005  -0.018   0.090   0.152   0.070   0.087   0.135
  0.011   0.007  -0.016  -0.006   0.020  -0.240  -0.005   0.014
  0.010  -0.013   0.033  -0.152  -0.171   0.042  -0.129  -0.157
 -0.011   0.000  -0.004   0.070   0.073   0.126   0.068   0.065
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.010   0.005   0.000  -0.000  -0.004   0.000   0.000   0.004  -0.000  -0.001   0.001  -0.000  -0.002  -0.000   0.001
 -0.010   1.166   0.002   0.201   0.154  -0.180  -0.217  -0.166   0.198   0.006   0.005  -0.008  -0.075  -0.211  -0.045  -0.033
  0.005   0.002   0.000  -0.000  -0.001   0.004  -0.000   0.000  -0.003  -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
  0.000   0.201  -0.000   2.989   0.968  -0.158  -1.052  -1.039   0.174   0.032   0.027  -0.005  -0.173   0.065   0.010  -0.008
 -0.000   0.154  -0.001   0.968   4.120  -0.798  -1.039  -2.269   0.864   0.027   0.064  -0.024  -0.029   0.088   0.179  -0.178
 -0.004  -0.180   0.004  -0.158  -0.798   4.067   0.174   0.864  -2.210  -0.004  -0.024   0.064   0.111   0.007   0.003   0.169
  0.000  -0.217  -0.000  -1.052  -1.039   0.174   1.120   1.114  -0.192  -0.029  -0.029   0.005   0.189  -0.071  -0.011   0.009
  0.000  -0.166   0.000  -1.039  -2.269   0.864   1.114   2.430  -0.936  -0.029  -0.064   0.025   0.032  -0.096  -0.196   0.196
  0.004   0.198  -0.003   0.174   0.864  -2.210  -0.192  -0.936   2.364   0.005   0.025  -0.064  -0.120  -0.007  -0.004  -0.183
 -0.000   0.006  -0.000   0.032   0.027  -0.004  -0.029  -0.029   0.005   0.001   0.001  -0.000  -0.005   0.001   0.001  -0.001
 -0.001   0.005  -0.000   0.027   0.064  -0.024  -0.029  -0.064   0.025   0.001   0.002  -0.001  -0.002   0.003   0.006  -0.006
  0.001  -0.008   0.000  -0.005  -0.024   0.064   0.005   0.025  -0.064  -0.000  -0.001   0.002   0.002  -0.000  -0.001   0.003
 -0.000  -0.075  -0.001  -0.173  -0.029   0.111   0.189   0.032  -0.120  -0.005  -0.002   0.002   1.856  -0.016   0.028  -0.224
 -0.002  -0.211   0.001   0.065   0.088   0.007  -0.071  -0.096  -0.007   0.001   0.003  -0.000  -0.016   1.986  -0.007  -0.030
 -0.000  -0.045   0.001   0.010   0.179   0.003  -0.011  -0.196  -0.004   0.001   0.006  -0.001   0.028  -0.007   1.999   0.066
  0.001  -0.033  -0.001  -0.008  -0.178   0.169   0.009   0.196  -0.183  -0.001  -0.006   0.003  -0.224  -0.030   0.066   1.673
 -0.001  -0.068   0.001  -0.083  -0.041  -0.112   0.090   0.045   0.122  -0.002  -0.002  -0.003   0.032   0.000  -0.007   0.065
 -0.001  -0.016   0.000   0.063   0.038   0.073  -0.068  -0.041  -0.080   0.002   0.001   0.002  -0.024  -0.007  -0.001   0.026
 -0.002   0.086   0.000  -0.014  -0.037   0.032   0.016   0.040  -0.034  -0.000  -0.001   0.001  -0.007  -0.036   0.002  -0.007
 -0.000   0.029   0.000  -0.040  -0.092   0.006   0.044   0.100  -0.006  -0.001  -0.003   0.000  -0.001   0.003  -0.042  -0.015
  0.000  -0.068  -0.000   0.039   0.066   0.093  -0.042  -0.072  -0.102   0.001   0.002   0.003   0.025  -0.007  -0.015  -0.002
 -0.001   0.041   0.000   0.035   0.048   0.001  -0.038  -0.052  -0.001   0.001   0.001  -0.000  -0.004   0.006   0.004  -0.013
 -0.000  -0.002  -0.000   0.008   0.005   0.008  -0.008  -0.006  -0.010   0.000   0.000   0.000   0.005  -0.001  -0.000   0.003
  0.000   0.010   0.000  -0.002  -0.005   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.004   0.001  -0.001
  0.000   0.004   0.000  -0.005  -0.011   0.001   0.006   0.012  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.004  -0.002
 -0.000  -0.007  -0.000   0.005   0.009   0.010  -0.006  -0.010  -0.011   0.000   0.000   0.000   0.003  -0.001  -0.002   0.009
  0.000   0.004   0.000   0.004   0.005   0.001  -0.004  -0.006  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.002
  0.001  -0.021  -0.000  -0.039  -0.040  -0.000   0.032   0.041  -0.001  -0.001  -0.001   0.000   0.005  -0.004   0.001  -0.001
  0.001  -0.015  -0.000   0.020   0.044  -0.100  -0.018  -0.051   0.092   0.000   0.001  -0.002  -0.010   0.006   0.000  -0.010
 -0.001   0.016   0.000  -0.036  -0.078   0.024   0.035   0.071  -0.027  -0.001  -0.002   0.001  -0.000  -0.002  -0.003   0.001
 -0.002   0.027   0.000   0.034   0.010  -0.001  -0.025  -0.011  -0.001   0.001   0.000  -0.000  -0.003   0.006  -0.006  -0.004
  0.001  -0.008  -0.000   0.027   0.076  -0.053  -0.029  -0.075   0.054   0.001   0.002  -0.001   0.002  -0.000   0.010  -0.005
  0.001  -0.025  -0.000   0.005  -0.044   0.028   0.004   0.037  -0.025  -0.000  -0.001   0.001  -0.001   0.002  -0.001   0.008
 -0.001   0.010   0.000   0.001  -0.000  -0.011   0.002   0.002   0.006  -0.000  -0.000  -0.000   0.004  -0.002   0.000  -0.001
  0.000  -0.001  -0.000  -0.005  -0.003  -0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.011  -0.001  -0.003   0.006   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 -0.000   0.001   0.000  -0.003  -0.010   0.002   0.002   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.001   0.000   0.006   0.001  -0.002  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
  0.000  -0.000  -0.000   0.002   0.007  -0.003  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.001   0.000   0.004  -0.006   0.004   0.000   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000
 -0.000   0.001  -0.000   0.002   0.000  -0.003  -0.000  -0.000   0.001   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   0.001  -0.001  -0.002  -0.001   0.002   0.002   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001   0.088  -0.001  -0.058  -0.039  -0.198   0.064   0.045   0.216  -0.002  -0.001  -0.006   0.123   0.034  -0.025   0.180
  0.001  -0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.001  -0.058  -0.000   0.009  -0.003   0.061  -0.005   0.005  -0.068   0.001   0.000   0.002  -0.049  -0.016   0.025  -0.054
 -0.002  -0.039  -0.000  -0.003  -0.002   0.029   0.005   0.009  -0.038   0.001   0.001   0.000  -0.014  -0.009  -0.001  -0.016
 -0.001  -0.198   0.001   0.061   0.029   0.363  -0.068  -0.037  -0.385   0.002   0.000   0.013  -0.240  -0.054   0.050  -0.355
  0.002   0.064  -0.000  -0.005   0.005  -0.068   0.001  -0.006   0.077  -0.000  -0.000  -0.002   0.053   0.018  -0.028   0.058
  0.002   0.045  -0.000   0.005   0.009  -0.037  -0.006  -0.019   0.047  -0.000  -0.000  -0.001   0.015   0.010   0.002   0.017
  0.001   0.216  -0.001  -0.068  -0.038  -0.385   0.077   0.047   0.409  -0.002  -0.001  -0.013   0.262   0.059  -0.054   0.386
 -0.000  -0.002   0.000   0.001   0.001   0.002  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.006   0.000   0.002   0.000   0.013  -0.002  -0.001  -0.013   0.000   0.000   0.000  -0.009  -0.002   0.002  -0.013
  0.001   0.123  -0.001  -0.049  -0.014  -0.240   0.053   0.015   0.262  -0.002  -0.000  -0.009   0.147   0.036  -0.028   0.220
  0.000   0.034  -0.000  -0.016  -0.009  -0.054   0.018   0.010   0.059  -0.001  -0.000  -0.002   0.036   0.011  -0.008   0.052
 -0.000  -0.025   0.000   0.025  -0.001   0.050  -0.028   0.002  -0.054   0.001  -0.000   0.002  -0.028  -0.008   0.006  -0.044
  0.001   0.180  -0.001  -0.054  -0.016  -0.355   0.058   0.017   0.386  -0.002  -0.000  -0.013   0.220   0.052  -0.044   0.330
 -0.000  -0.028   0.000   0.008  -0.020   0.052  -0.008   0.022  -0.057   0.000  -0.001   0.002  -0.040  -0.007   0.010  -0.061
  0.000  -0.015   0.000   0.006   0.003   0.030  -0.007  -0.003  -0.031   0.000   0.000   0.001  -0.027  -0.005   0.002  -0.036
 -0.001  -0.002  -0.000   0.000  -0.001   0.006   0.000   0.001  -0.006  -0.000  -0.000   0.000  -0.004  -0.006   0.002  -0.005
 -0.000   0.003  -0.000  -0.002  -0.002  -0.005   0.002   0.002   0.005  -0.000  -0.000  -0.000   0.002   0.003  -0.004   0.009
  0.001  -0.024   0.000   0.010   0.006   0.047  -0.010  -0.006  -0.050   0.000   0.000   0.002  -0.036  -0.008   0.008  -0.059
 -0.001   0.008  -0.000  -0.002  -0.000  -0.012   0.002   0.001   0.013  -0.000   0.000  -0.000   0.008  -0.001  -0.003   0.014
 -0.000  -0.002   0.000   0.000  -0.000   0.002  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.001  -0.001   0.001  -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  -0.001   0.001  -0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.001   0.000
 -0.001  -0.002   0.000   0.000  -0.000   0.003  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.002  -0.001   0.000  -0.002
  0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.002   0.004   0.000  -0.003   0.000  -0.004  -0.000  -0.002   0.006  -0.000   0.000  -0.000   0.005   0.004  -0.003   0.005
  0.002   0.005   0.000   0.001  -0.002  -0.010   0.003   0.003   0.007  -0.000  -0.000  -0.000   0.013   0.004  -0.001   0.014
 -0.000  -0.001  -0.000  -0.001  -0.001   0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.002   0.002   0.003  -0.001
 -0.002  -0.002  -0.000   0.001  -0.000  -0.001   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.003  -0.003   0.003  -0.003
 -0.000  -0.001   0.000  -0.001   0.002   0.002   0.001   0.003  -0.004  -0.000  -0.000   0.000  -0.003   0.001   0.001   0.006
  0.002   0.002   0.000   0.002  -0.001   0.002  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.000  -0.000  -0.001   0.000  -0.003   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.005  -0.001   0.002   0.001
  0.001  -0.000   0.000  -0.002  -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  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001   0.000
 -0.001   0.000  -0.000   0.002   0.002  -0.001   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   0.002  -0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.001  -0.000   0.000  -0.000  -0.003   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   0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0077: real time      0.0077
    FORNL :  cpu time      0.2726: real time      0.2732
    STRESS:  cpu time      2.7587: real time      2.7659
    FORCOR:  cpu time      0.4329: real time      0.4342
    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  1008.13823  1008.13823  1008.13823
  Ewald    -793.94996 -1964.57633 -4062.82233 -1961.70574   -29.15688 -3504.49816
  Hartree 22228.30555 21361.98075 19285.46892 -1843.52611  -151.94912 -3223.97037
  E(xc)   -4573.50246 -4573.16875 -4572.90535    -0.51044    -0.17288    -0.27327
  Local  -36843.82039-34811.75795-30609.54524  3829.19642   195.84524  6722.86535
  n-local   475.34286   454.68050   453.31618     0.31373     5.41589    -1.14637
  augment  3751.42722  3755.57464  3750.46089    -4.13889    -6.32636     3.00279
  Kinetic 14746.48869 14768.15374 14747.30897   -19.51171   -13.92974     4.48563
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.57028    -0.97517    -0.57972     0.11726    -0.27384     0.46560
  in kB      -1.10804    -0.68811    -0.40907     0.08274    -0.19323     0.32854
  external pressure =       -0.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2270.56
      direct lattice vectors                 reciprocal lattice vectors
    13.816305981  0.076403912  0.131320562     0.072152461  0.041941243 -0.000646924
    -6.839509264 11.765123789 -0.067249225    -0.000469603  0.084724631  0.000113355
     0.135245053 -0.017880775 13.924857726    -0.000682713  0.000013639  0.071820668

  length of vectors
    13.817141297 13.608877514 13.925525974     0.083459356  0.084726008  0.071823914


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.757E+03 -.292E+03 -.133E+03   0.758E+03 0.287E+03 0.129E+03   -.126E+01 0.504E+01 0.382E+01
   0.201E+03 -.553E+02 0.287E+03   -.199E+03 0.596E+02 -.281E+03   -.130E+01 -.425E+01 -.615E+01
   -.321E+02 -.313E+03 -.221E+03   0.343E+02 0.321E+03 0.228E+03   -.207E+01 -.891E+01 -.665E+01
   -.285E+03 0.224E+03 0.596E+03   0.295E+03 -.230E+03 -.618E+03   -.958E+01 0.603E+01 0.218E+02
   0.216E+03 0.219E+03 -.170E+03   -.216E+03 -.219E+03 0.170E+03   0.571E+00 -.673E+00 -.237E+00
   -.224E+02 -.255E+03 -.274E+03   0.198E+02 0.255E+03 0.275E+03   0.255E+01 -.331E-01 -.600E+00
   0.274E+03 0.891E+02 -.151E+03   -.265E+03 -.983E+02 0.147E+03   -.863E+01 0.917E+01 0.373E+01
   0.439E+02 0.231E+03 0.400E+03   -.534E+02 -.224E+03 -.394E+03   0.946E+01 -.656E+01 -.588E+01
   -.451E+02 0.339E+03 0.237E+03   0.448E+02 -.339E+03 -.235E+03   0.397E+00 -.202E+00 -.169E+01
   -.195E+03 -.174E+03 0.140E+03   0.195E+03 0.165E+03 -.141E+03   0.431E+00 0.866E+01 0.159E+01
   -.457E+01 0.272E+03 0.237E+03   0.129E+02 -.277E+03 -.234E+03   -.838E+01 0.540E+01 -.298E+01
   -.285E+03 0.459E+02 -.285E+03   0.284E+03 -.498E+02 0.278E+03   0.930E+00 0.389E+01 0.742E+01
   -.236E+02 -.259E+03 -.168E+03   0.194E+02 0.256E+03 0.171E+03   0.421E+01 0.301E+01 -.294E+01
   -.394E+02 0.224E+03 0.233E+03   0.363E+02 -.222E+03 -.232E+03   0.321E+01 -.146E+01 -.112E+01
   -.199E+03 -.288E+03 0.212E+03   0.199E+03 0.284E+03 -.214E+03   0.419E+00 0.410E+01 0.234E+01
   0.743E+02 0.221E+03 0.315E+03   -.723E+02 -.225E+03 -.316E+03   -.204E+01 0.411E+01 0.194E+00
   -.203E+03 0.838E+02 -.213E+03   0.203E+03 -.826E+02 0.215E+03   0.564E+00 -.105E+01 -.247E+01
   -.239E+03 -.724E+02 -.304E+03   0.238E+03 0.728E+02 0.299E+03   0.152E+01 -.285E+00 0.520E+01
   0.357E+03 -.593E+02 0.219E+03   -.358E+03 0.628E+02 -.209E+03   0.144E+01 -.348E+01 -.106E+02
   0.206E+03 -.305E+02 0.136E+03   -.205E+03 0.354E+02 -.141E+03   -.104E+01 -.498E+01 0.462E+01
   -.468E+01 -.262E+03 -.173E+03   -.570E+01 0.260E+03 0.180E+03   0.102E+02 0.160E+01 -.684E+01
   0.167E+03 0.199E+03 -.170E+03   -.170E+03 -.190E+03 0.174E+03   0.302E+01 -.846E+01 -.336E+01
   0.314E+01 -.270E+03 -.283E+03   -.232E+00 0.269E+03 0.278E+03   -.290E+01 0.286E+00 0.488E+01
   0.118E+03 0.228E+02 -.645E+02   -.117E+03 -.179E+02 0.642E+02   -.107E+00 -.512E+01 0.334E+00
   0.116E+03 0.686E+02 -.912E+02   -.115E+03 -.718E+02 0.889E+02   -.957E+00 0.325E+01 0.242E+01
   -.108E+03 -.115E+03 -.929E+02   0.104E+03 0.122E+03 0.976E+02   0.456E+01 -.736E+01 -.478E+01
   0.895E+02 -.800E+02 0.109E+03   -.898E+02 0.798E+02 -.106E+03   0.391E+00 0.242E+00 -.302E+01
   0.979E+02 -.765E+02 0.117E+03   -.975E+02 0.774E+02 -.121E+03   -.375E+00 -.747E+00 0.436E+01
   -.516E+02 0.667E+02 -.131E+03   0.533E+02 -.657E+02 0.130E+03   -.172E+01 -.991E+00 0.148E+01
   -.117E+03 0.724E+02 -.103E+03   0.117E+03 -.700E+02 0.102E+03   -.372E+00 -.247E+01 0.163E+01
   -.613E+02 0.908E+02 -.115E+03   0.612E+02 -.916E+02 0.113E+03   -.191E-02 0.916E+00 0.196E+01
   0.116E+03 0.142E+03 0.685E+02   -.116E+03 -.136E+03 -.686E+02   0.953E+00 -.580E+01 0.118E+00
   -.546E+02 -.317E+02 -.382E+02   0.505E+02 0.305E+02 0.424E+02   0.418E+01 0.106E+01 -.479E+01
   -.136E+03 -.359E+02 0.775E+02   0.141E+03 0.342E+02 -.768E+02   -.543E+01 0.171E+01 -.682E+00
   -.114E+03 -.498E+02 0.772E+02   0.115E+03 0.515E+02 -.781E+02   -.749E+00 -.168E+01 0.942E+00
   0.565E+02 -.707E+02 0.112E+03   -.557E+02 0.651E+02 -.118E+03   -.763E+00 0.582E+01 0.582E+01
   0.883E+02 0.518E+02 -.189E+02   -.861E+02 -.526E+02 0.227E+02   -.212E+01 0.564E+00 -.388E+01
   -.119E+03 0.200E+03 -.147E+03   0.154E+03 -.202E+03 0.152E+03   -.354E+02 0.204E+01 -.526E+01
   -.190E+03 0.225E+03 -.102E+03   0.207E+03 -.241E+03 0.974E+02   -.166E+02 0.166E+02 0.412E+01
   0.755E+02 -.140E+03 -.290E+03   -.561E+02 0.149E+03 0.314E+03   -.196E+02 -.824E+01 -.248E+02
   -.857E+02 -.144E+03 0.334E+03   0.108E+03 0.139E+03 -.357E+03   -.224E+02 0.502E+01 0.231E+02
   0.298E+03 -.199E+02 0.357E+03   -.294E+03 0.526E+02 -.386E+03   -.395E+01 -.327E+02 0.287E+02
   0.463E+02 -.135E+03 -.354E+03   -.266E+02 0.147E+03 0.381E+03   -.198E+02 -.117E+02 -.272E+02
   -.123E+03 -.114E+03 0.272E+03   0.153E+03 0.946E+02 -.283E+03   -.303E+02 0.195E+02 0.103E+02
   -.119E+03 -.213E+03 -.230E+03   0.132E+03 0.228E+03 0.236E+03   -.132E+02 -.158E+02 -.667E+01
   0.182E+03 -.209E+03 0.135E+03   -.200E+03 0.225E+03 -.134E+03   0.181E+02 -.161E+02 -.795E+00
   0.142E+03 -.236E+03 0.653E+02   -.154E+03 0.254E+03 -.566E+02   0.114E+02 -.184E+02 -.880E+01
   -.261E+03 -.473E+02 -.116E+03   0.281E+03 0.356E+02 0.113E+03   -.203E+02 0.118E+02 0.281E+01
   -.616E+02 -.159E+03 0.344E+03   0.844E+02 0.151E+03 -.368E+03   -.230E+02 0.852E+01 0.238E+02
   0.953E+02 0.112E+03 -.337E+03   -.112E+03 -.993E+02 0.364E+03   0.163E+02 -.125E+02 -.273E+02
   0.222E+02 0.154E+03 0.165E+03   -.522E+02 -.168E+03 -.177E+03   0.302E+02 0.146E+02 0.122E+02
   0.504E+02 0.129E+03 -.347E+03   -.719E+02 -.123E+03 0.373E+03   0.216E+02 -.608E+01 -.260E+02
   -.195E+03 0.160E+03 0.290E+03   0.191E+03 -.175E+03 -.311E+03   0.389E+01 0.149E+02 0.211E+02
   0.100E+03 0.138E+03 -.309E+03   -.122E+03 -.129E+03 0.328E+03   0.224E+02 -.914E+01 -.193E+02
   -.655E+02 0.160E+03 0.307E+03   0.455E+02 -.173E+03 -.332E+03   0.201E+02 0.126E+02 0.243E+02
   0.164E+02 -.264E+03 0.114E+02   -.286E+02 0.272E+03 -.831E+01   0.122E+02 -.799E+01 -.311E+01
   -.885E+02 -.173E+03 -.177E+03   0.872E+02 0.179E+03 0.189E+03   0.133E+01 -.533E+01 -.126E+02
   0.391E+03 -.471E+02 0.217E+03   -.421E+03 0.328E+02 -.228E+03   0.299E+02 0.142E+02 0.108E+02
   -.127E+03 0.354E+03 -.196E+02   0.152E+03 -.370E+03 0.335E+02   -.259E+02 0.162E+02 -.139E+02
   -.485E+02 -.106E+03 -.216E+03   0.489E+02 0.106E+03 0.217E+03   -.421E+00 0.174E+00 -.246E+00
   0.341E+03 0.760E+02 0.145E+03   -.363E+03 -.104E+03 -.148E+03   0.216E+02 0.278E+02 0.302E+01
   -.197E+03 0.263E+03 0.108E+03   0.232E+03 -.272E+03 -.112E+03   -.351E+02 0.904E+01 0.450E+01
   0.426E+03 0.281E+02 -.124E+03   -.448E+03 -.293E+02 0.137E+03   0.230E+02 0.137E+01 -.125E+02
   0.168E+01 0.384E+03 -.123E+03   0.161E+02 -.399E+03 0.147E+03   -.179E+02 0.160E+02 -.247E+02
   0.700E+02 -.362E+03 0.579E+02   -.920E+02 0.377E+03 -.764E+02   0.220E+02 -.150E+02 0.186E+02
   -.373E+03 0.811E+02 -.994E+01   0.399E+03 -.659E+02 -.428E+01   -.254E+02 -.152E+02 0.143E+02
   0.152E+03 -.344E+03 -.104E+01   -.183E+03 0.360E+03 -.967E+01   0.306E+02 -.158E+02 0.109E+02
   0.565E+02 -.347E+03 0.103E+03   -.819E+02 0.362E+03 -.125E+03   0.254E+02 -.156E+02 0.221E+02
   -.313E+03 -.937E+02 -.220E+03   0.332E+03 0.125E+03 0.228E+03   -.192E+02 -.312E+02 -.859E+01
   -.248E+03 -.913E+02 -.163E+03   0.259E+03 0.111E+03 0.157E+03   -.113E+02 -.195E+02 0.627E+01
   0.314E+03 0.340E+03 -.194E+03   -.319E+03 -.371E+03 0.205E+03   0.502E+01 0.319E+02 -.119E+02
   0.613E+02 0.201E+03 0.114E+03   -.601E+02 -.205E+03 -.122E+03   -.119E+01 0.459E+01 0.879E+01
   0.455E+02 0.126E+03 0.220E+03   -.643E+02 -.116E+03 -.220E+03   0.188E+02 -.105E+02 0.841E+00
   -.972E+02 -.246E+03 -.403E+03   0.107E+03 0.255E+03 0.424E+03   -.100E+02 -.901E+01 -.215E+02
   -.726E+02 -.302E+03 -.357E+03   0.754E+02 0.317E+03 0.374E+03   -.268E+01 -.147E+02 -.170E+02
   0.187E+03 0.139E+03 -.316E+03   -.214E+03 -.124E+03 0.340E+03   0.273E+02 -.152E+02 -.245E+02
   0.103E+02 0.209E+03 0.317E+03   -.314E+02 -.221E+03 -.342E+03   0.210E+02 0.115E+02 0.245E+02
   -.539E+02 0.148E+03 0.645E+02   0.681E+02 -.190E+03 -.669E+02   -.141E+02 0.424E+02 0.248E+01
   0.882E+02 0.246E+03 -.373E+03   -.101E+03 -.246E+03 0.405E+03   0.124E+02 -.667E-02 -.328E+02
   0.474E+02 0.328E+03 0.358E+03   -.513E+02 -.342E+03 -.375E+03   0.389E+01 0.146E+02 0.171E+02
   0.236E+03 -.117E+02 -.233E+03   -.243E+03 -.116E+02 0.259E+03   0.700E+01 0.235E+02 -.256E+02
   -.147E+03 -.117E+03 0.317E+03   0.168E+03 0.944E+02 -.339E+03   -.202E+02 0.223E+02 0.216E+02
   -.152E+03 -.167E+03 0.368E+03   0.172E+03 0.158E+03 -.398E+03   -.198E+02 0.897E+01 0.300E+02
   -.320E+02 -.163E+03 -.361E+03   0.515E+02 0.167E+03 0.386E+03   -.195E+02 -.391E+01 -.251E+02
   0.125E+03 0.258E+03 0.502E+03   -.135E+03 -.271E+03 -.527E+03   0.961E+01 0.133E+02 0.255E+02
   0.240E+03 -.311E+02 0.293E+03   -.238E+03 0.543E+02 -.309E+03   -.164E+01 -.233E+02 0.160E+02
   -.138E+03 0.280E+02 -.375E+03   0.135E+03 -.470E+02 0.399E+03   0.320E+01 0.192E+02 -.248E+02
   0.222E+03 -.333E+02 0.233E+03   -.219E+03 0.598E+02 -.236E+03   -.302E+01 -.267E+02 0.347E+01
   0.176E+03 0.907E+02 0.325E+03   -.173E+03 -.787E+02 -.342E+03   -.286E+01 -.120E+02 0.171E+02
   -.182E+03 0.286E+02 -.314E+03   0.174E+03 -.537E+02 0.329E+03   0.728E+01 0.252E+02 -.149E+02
   -.309E+03 0.486E+02 -.277E+03   0.313E+03 -.726E+02 0.287E+03   -.471E+01 0.241E+02 -.105E+02
   0.164E+03 -.386E+03 -.687E+01   -.171E+03 0.406E+03 0.104E+02   0.737E+01 -.204E+02 -.351E+01
   0.200E+03 -.439E+03 0.438E+02   -.206E+03 0.463E+03 -.461E+02   0.585E+01 -.247E+02 0.223E+01
   0.816E+02 0.179E+03 -.461E+02   -.776E+02 -.183E+03 0.235E+02   -.406E+01 0.466E+01 0.226E+02
   0.198E+02 -.162E+03 -.149E+03   -.329E+02 0.175E+03 0.121E+03   0.131E+02 -.130E+02 0.283E+02
   0.920E+02 0.113E+03 -.510E+02   -.887E+02 -.105E+03 0.248E+02   -.335E+01 -.809E+01 0.265E+02
   0.324E+03 0.314E+03 0.970E+02   -.342E+03 -.326E+03 -.109E+03   0.181E+02 0.121E+02 0.117E+02
   -.321E+03 -.657E+02 -.466E+02   0.342E+03 0.769E+02 0.235E+02   -.217E+02 -.112E+02 0.233E+02
   -.359E+03 -.122E+03 -.269E+02   0.376E+03 0.136E+03 0.269E+01   -.170E+02 -.148E+02 0.244E+02
   -.382E+01 -.310E+03 -.775E+02   0.179E+01 0.333E+03 0.584E+02   0.203E+01 -.226E+02 0.192E+02
   0.306E+03 0.836E+02 0.376E+02   -.321E+03 -.969E+02 -.116E+02   0.150E+02 0.133E+02 -.261E+02
   -.209E+02 0.196E+03 0.216E+02   0.217E+02 -.196E+03 0.208E+01   -.704E+00 0.233E+00 -.235E+02
   0.360E+03 0.126E+03 0.153E+03   -.380E+03 -.143E+03 -.146E+03   0.206E+02 0.171E+02 -.628E+01
   0.307E+03 -.138E+02 0.569E+02   -.338E+03 0.119E+02 -.615E+02   0.312E+02 0.186E+01 0.441E+01
   -.267E+03 0.456E+03 -.973E+02   0.279E+03 -.480E+03 0.106E+03   -.112E+02 0.236E+02 -.826E+01
   -.963E+02 0.386E+03 0.251E+02   0.101E+03 -.409E+03 -.197E+02   -.430E+01 0.232E+02 -.559E+01
   -.226E+03 -.224E+03 0.361E+02   0.247E+03 0.237E+03 -.882E+01   -.217E+02 -.123E+02 -.272E+02
   -.180E+03 -.247E+03 0.561E+02   0.184E+03 0.261E+03 -.329E+02   -.369E+01 -.144E+02 -.232E+02
   -.595E+02 -.119E+03 0.611E+02   0.564E+02 0.110E+03 -.417E+02   0.304E+01 0.934E+01 -.194E+02
 -----------------------------------------------------------------------------------------------
   -.141E+02 -.246E+02 -.284E+01   0.810E-12 -.171E-12 0.355E-13   0.141E+02 0.248E+02 0.338E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.86917      7.25540      7.93468         0.048252     -0.108495     -0.069575
     -1.20155      2.69695     12.28238         0.009400      0.033746     -0.052049
     12.20631      2.84331      1.56413         0.149060     -0.001453      0.078899
      2.67333     10.12923      5.40882         0.491200      0.086727      0.201322
      4.01765      3.79612      6.27909        -0.109732     -0.100270     -0.133376
     -1.25591     10.52797     10.82023         0.020597      0.237192      0.163271
      5.12031      9.23937      1.60295         0.059161     -0.025978     -0.001369
      8.30398      1.39929      3.05977        -0.024560      0.016839      0.016537
      8.66095      9.02790     12.70381         0.040150     -0.028254     -0.159986
     -3.70748     11.59690     12.65734         0.187647      0.022141     -0.035643
      5.58706      8.96998     12.46851        -0.032830      0.044077     -0.140713
      8.31232      9.21231      1.73069         0.035732     -0.047257     -0.062517
      1.46398      2.75088      1.69371        -0.045386     -0.028639     -0.038965
     -1.24666      5.22794      7.56484         0.118801     -0.027269     -0.121825
      9.75443      4.14235      3.26014         0.050603      0.031714     -0.033373
      5.36660      1.42415      3.00772        -0.019479     -0.077710      0.080169
      1.75869      5.25206     10.87727         0.020645      0.166883      0.142938
      8.57439      1.31908      6.01107        -0.038564      0.067423      0.074729
     -1.48726     10.54651      7.82595        -0.004300      0.082672      0.033325
      5.21945      6.86544      3.43358         0.056481     -0.082506      0.069347
      1.83356     10.59287     10.86047        -0.159610     -0.030698      0.037396
     -2.70826      7.86770     10.71131        -0.053532      0.004277     -0.013581
      8.49113      6.42598      6.49221         0.004198     -0.105047     -0.004660
     -1.29626      5.19652     10.79172         0.096566      0.053145     -0.008477
      5.61809      1.34785      6.23629         0.124668     -0.050986     -0.011877
      5.41833      6.54824      6.58354        -0.002338     -0.177528     -0.043063
     -2.90621      7.76131      7.57299         0.028679      0.013284      0.009280
      3.73859      4.01437      3.25160         0.046273      0.129419     -0.268417
      3.22927      7.92608     10.89932         0.046172     -0.008664      0.109216
     10.22485      3.95914      6.32382        -0.024499      0.069359      0.016348
      2.96786      0.07723      1.87745        -0.111305     -0.008395     -0.044432
      1.80512      5.17783      7.62414         0.322747     -0.229848      0.019811
      1.68271     10.30684      7.70624        -0.113244     -0.180569     -0.410436
      1.85567      2.62955     12.40869        -0.176022     -0.015142     -0.014414
      8.22505      6.65761      3.29406        -0.034240      0.113485      0.034668
     11.08071      0.06827     12.30125         0.107410      0.008368      0.158859
     10.72476      0.25264      1.39328         0.183002     -0.238192      0.033605
     11.94530      1.15678      1.52803         0.008601      0.011735     -0.030528
     -1.34137      8.91615     10.61609        -0.027119     -0.123992     -0.036810
      0.10015      5.36558     11.37871        -0.126647      0.022451      0.164862
     -1.83578      6.77856      7.03622        -0.062899     -0.084936     -0.014774
      2.44659      6.40127      7.00883        -0.003340      0.110675     -0.182592
      7.03668      1.59198      6.78440        -0.091062     -0.004927     -0.050867
      5.20698     10.71377     12.07221        -0.065163      0.104927      0.003818
      6.63190      9.67419      1.83654        -0.142668      0.002595      0.021919
     -5.07409     10.58043     12.66611        -0.014874     -0.036035      0.021436
      8.52083      2.93596      3.41952        -0.086452      0.003609     -0.016936
      5.12520      4.96752      6.36727         0.012009      0.074777      0.052574
      4.72996      3.03329      2.64180        -0.038195      0.014435     -0.003560
      2.43268      9.08890     11.50361        -0.083482      0.132912      0.002885
      0.22633     10.07130      7.48548         0.124324      0.070682      0.152818
      9.17896      4.87397      6.98477         0.019202     -0.034988     -0.055858
      0.34942      2.39528     11.95080         0.022034     -0.017521      0.017221
      1.97337      1.19782      2.24795         0.044595     -0.065056      0.000254
      6.78540      6.45119      2.78964         0.054736     -0.019966      0.084532
     10.98962      3.51094      2.26841        -0.119718      0.085994      0.024524
     -2.29301     11.08767     11.88325        -0.048228     -0.019209      0.037416
     -1.81937      3.78816     11.25386         0.014348     -0.116844      0.024954
     11.55487      4.03532      7.07293        -0.044219     -0.036785      0.008129
      6.71061      3.04577      9.85262        -0.012037     -0.015217     -0.036533
     -1.75882     11.76995      6.58269        -0.021655     -0.005602     -0.109043
      4.69263      8.03577     11.27529         0.003974     -0.048557      0.160402
      4.53127      8.23580      2.70809        -0.026795      0.206528     -0.132264
      4.18320      0.19205      2.81118         0.010882      0.043620      0.029216
     -4.20841      7.60702      6.77747        -0.069824     -0.107056      0.031043
      2.36510      3.81048     11.60274         0.162911      0.000998     -0.016496
      2.39824      3.96553      2.55247         0.104651     -0.007049      0.103943
      9.85840      0.04557     11.43544        -0.109307     -0.005113     -0.098235
      8.67295      8.08229      3.05493        -0.000979     -0.079220      0.053361
      2.20802     11.43172      6.63162         0.044032     -0.061545      0.169346
      2.71473      3.93941      7.22571        -0.285790      0.191465      0.078710
     -4.06070      8.37868     11.55180        -0.025803      0.041567      0.075536
      9.49384      0.86843      2.00466        -0.121198      0.017582     -0.006273
     -0.18868      2.98420      2.06915         0.000058     -0.015268      0.000762
      0.25178     10.94542     11.26591         0.105205     -0.049248     -0.177981
     -2.24772      6.23238     11.29689         0.030574      0.097548     -0.040903
      0.41883      4.94140      7.06517        -0.190863     -0.047613     -0.160921
      2.45698      9.20099      6.86128         0.063365      0.141662     -0.015286
      4.69452      2.43842      6.86228         0.002986      0.094362     -0.018202
      7.19629      8.62886     12.16182        -0.015964      0.019698      0.023389
      4.15997     10.65781      1.91372        -0.041640      0.156611     -0.044254
      2.61905      1.40543     12.03770         0.099478     -0.159274      0.031498
      9.15048      5.64459      2.62308        -0.008994     -0.018973     -0.021890
      6.84895      6.60097      7.13845         0.002399      0.010300      0.008952
      6.91365      1.07027      2.36504         0.180188      0.050203      0.027330
     -2.40293      9.17768      7.32915        -0.072731      0.039342     -0.009833
      2.66061      6.60555     11.42368         0.054446      0.046734      0.044984
      4.25242      5.42873      3.26052        -0.107745     -0.172241      0.066973
     11.78399      1.41359     12.06374         0.030118     -0.018059      0.015232
     -4.51974     10.50556      2.05355         0.049767      0.069407      0.002292
      9.74282      2.49582      6.43560         0.021045      0.011380     -0.032865
     -1.46946      3.14082     13.77370         0.016075      0.017887      0.020320
     -1.53361     11.22246      9.36352        -0.094868     -0.058980     -0.082097
     -1.19866      5.11621      9.28427        -0.119186      0.013570     -0.043809
      3.08750      8.01708      9.38316        -0.117654      0.089366     -0.240275
      5.62665      1.55660      4.74638         0.029036     -0.026658      0.123738
      4.75237      8.83449      0.10892        -0.016524      0.020013      0.050095
      3.45274      0.29530      0.45187        -0.057528      0.014628      0.056815
     10.44566      4.35794      4.87313        -0.029609     -0.027261      0.109031
      5.31573      7.16961      5.18901        -0.007452      0.063333     -0.029265
     -3.17063      7.47165      9.03289        -0.040307     -0.040116      0.000449
      1.80863      5.18980      9.13628         0.020861     -0.072068      0.188531
      3.49641      3.58365      4.75562         0.023071      0.013835      0.139495
     10.49305      0.12041     13.79257         0.045365     -0.053818     -0.157944
      8.74926      8.45126      0.26845        -0.001113      0.043546      0.075586
      8.57874      0.57874      4.44924        -0.021818     -0.052921     -0.155024
      2.17372     10.63946      9.06251        -0.004684      0.022184      0.105827
      1.84498      2.96017     13.88938        -0.035203     -0.043400      0.064825
      8.23906      6.36064      4.80018        -0.086804     -0.034494     -0.064674
 -----------------------------------------------------------------------------------
    total drift:                                0.003503      0.199836      0.538650


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -995.97869363 eV

  energy  without entropy=     -995.97736840  energy(sigma->0) =     -995.97803102
 
 d Force = 0.1513070E-01[ 0.788E-02, 0.224E-01]  d Energy = 0.1232582E-01 0.280E-02
 d Force = 0.1114691E+02[ 0.116E+02, 0.107E+02]  d Ewald  = 0.1159797E+02-0.451E+00


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


    POTLOK:  cpu time      2.2254: real time      2.2339


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


 stress matrix after NEB project (eV)
     -1.57028      0.11672      0.46560
      0.11726     -0.97517     -0.27649
      0.46381     -0.27384     -0.57972
  FORCES: max atom, RMS     0.537894    0.161268
  FORCE total and by dimension    1.683684    0.491200
  Stress total and by dimension    2.088907    1.570280


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


    WAVPRE:  cpu time     10.9668: real time     11.0602
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      44258.88 KBytes
  max/ min on nodes  :       1631.05        992.10

    ORTHCH:  cpu time      0.1694: real time      0.1698
    POTLOK:  cpu time      2.4733: real time      2.4798
    EDDIAG:  cpu time      0.5123: real time      0.5135
     LOOP+:  cpu time    185.3587: real time    185.9342


--------------------------------------- Ionic step       12  -------------------------------------------




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


    TRIAL :  cpu time      2.6473: real time      2.6546
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6561: real time      2.6634

 eigenvalue-minimisations  :  2930
 total energy-change (2. order) : 0.8734608E+00  (-0.2274232E+02)
 number of electron     771.0000070 magnetization       2.9947478
 augmentation part      163.7979391 magnetization       0.8937777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.55697748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.52936376
  PAW double counting   =     84263.46529215   -91698.76084423
  entropy T*S    EENTRO =        -0.00128266
  eigenvalues    EBANDS =    -21650.32789084
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.10522460 eV

  energy without entropy =     -995.10394194  energy(sigma->0) =     -995.10458327


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




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


    TRIAL :  cpu time      3.0842: real time      3.0925
    CORREC:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0862: real time      3.0946

 eigenvalue-minimisations  :  3530
 total energy-change (2. order) :-0.7577922E+00  (-0.7577895E+00)
 number of electron     771.0000070 magnetization       2.9947478
 augmentation part      163.7979391 magnetization       0.8937777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.55697748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.52936376
  PAW double counting   =     84263.46529215   -91698.76084423
  entropy T*S    EENTRO =        -0.00128724
  eigenvalues    EBANDS =    -21651.08567848
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.86301682 eV

  energy without entropy =     -995.86172958  energy(sigma->0) =     -995.86237320


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




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


    TRIAL :  cpu time      3.3644: real time      3.3734
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.3660: real time      3.3754

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) :-0.1502648E+00  (-0.1502648E+00)
 number of electron     771.0000070 magnetization       2.9947478
 augmentation part      163.7979391 magnetization       0.8937777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.55697748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.52936376
  PAW double counting   =     84263.46529215   -91698.76084423
  entropy T*S    EENTRO =        -0.00128798
  eigenvalues    EBANDS =    -21651.23594256
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -996.01328164 eV

  energy without entropy =     -996.01199366  energy(sigma->0) =     -996.01263765


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    TRIAL :  cpu time      3.2801: real time      3.2893
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.2818: real time      3.2913

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.5674727E-02  (-0.5674726E-02)
 number of electron     771.0000070 magnetization       2.9947478
 augmentation part      163.7979391 magnetization       0.8937777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.55697748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.52936376
  PAW double counting   =     84263.46529215   -91698.76084423
  entropy T*S    EENTRO =        -0.00128800
  eigenvalues    EBANDS =    -21651.24161726
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -996.01895637 eV

  energy without entropy =     -996.01766836  energy(sigma->0) =     -996.01831236


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2007: real time      3.2095
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1442: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      3.3469: real time      3.3562

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.4981199E-03  (-0.4981202E-03)
 number of electron     771.0000080 magnetization       2.9949300
 augmentation part      163.7853499 magnetization       0.8949247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.55697748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.52936376
  PAW double counting   =     84263.46529215   -91698.76084423
  entropy T*S    EENTRO =        -0.00128800
  eigenvalues    EBANDS =    -21651.24211538
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -996.01945448 eV

  energy without entropy =     -996.01816648  energy(sigma->0) =     -996.01881048


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5011: real time      0.5028
    SETDIJ:  cpu time      1.7573: real time      1.7617
    TRIAL :  cpu time      1.8324: real time      1.8376
    CORREC:  cpu time      3.1107: real time      3.1192
    CHARGE:  cpu time      0.1456: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.3480: real time      7.3687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1038741E+00  (-0.1253410E-01)
 number of electron     771.0000080 magnetization       2.9961866
 augmentation part      163.7796505 magnetization       0.8966380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62851.76853982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.74565958
  PAW double counting   =     84226.66584186   -91661.37848224
  entropy T*S    EENTRO =        -0.00100436
  eigenvalues    EBANDS =    -21650.72588647
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.91558040 eV

  energy without entropy =     -995.91457604  energy(sigma->0) =     -995.91507822


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4630
    SETDIJ:  cpu time      1.7480: real time      1.7526
    TRIAL :  cpu time      1.8776: real time      1.8826
    CORREC:  cpu time      3.3163: real time      3.3254
    CHARGE:  cpu time      0.1453: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.5497: real time      7.5725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1257890E-01  (-0.8382600E-02)
 number of electron     771.0000080 magnetization       2.9967219
 augmentation part      163.7946339 magnetization       0.8977723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62848.84570747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.62029638
  PAW double counting   =     84227.81861149   -91661.91434176
  entropy T*S    EENTRO =        -0.00087932
  eigenvalues    EBANDS =    -21654.15312829
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.92815930 eV

  energy without entropy =     -995.92727998  energy(sigma->0) =     -995.92771964


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4458: real time      0.4469
    SETDIJ:  cpu time      1.7567: real time      1.7613
    TRIAL :  cpu time      1.8575: real time      1.8629
    CORREC:  cpu time      3.1747: real time      3.1833
    CHARGE:  cpu time      0.1698: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time      7.4054: real time      7.4258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8421701E-02  (-0.4172148E-02)
 number of electron     771.0000080 magnetization       2.9969524
 augmentation part      163.7828808 magnetization       0.8960905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.67105714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.67986901
  PAW double counting   =     84232.72224790   -91668.43421478
  entropy T*S    EENTRO =        -0.00082399
  eigenvalues    EBANDS =    -21650.77966138
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93658100 eV

  energy without entropy =     -995.93575701  energy(sigma->0) =     -995.93616900


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4705: real time      0.4719
    SETDIJ:  cpu time      1.7971: real time      1.8018
    TRIAL :  cpu time      1.8835: real time      1.8888
    CORREC:  cpu time      3.1848: real time      3.1933
    CHARGE:  cpu time      0.1457: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.4826: real time      7.5032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4148461E-02  (-0.2772016E-02)
 number of electron     771.0000080 magnetization       2.9969204
 augmentation part      163.7832586 magnetization       0.8959282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62849.52526754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.62925254
  PAW double counting   =     84232.48072167   -91667.35131145
  entropy T*S    EENTRO =        -0.00083064
  eigenvalues    EBANDS =    -21652.72041539
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94072946 eV

  energy without entropy =     -995.93989882  energy(sigma->0) =     -995.94031414


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4861: real time      0.4872
    SETDIJ:  cpu time      1.7919: real time      1.7966
    TRIAL :  cpu time      1.8648: real time      1.8701
    CORREC:  cpu time      3.1153: real time      3.1237
    CHARGE:  cpu time      0.1419: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.4008: real time      7.4211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2734762E-02  (-0.1993495E-02)
 number of electron     771.0000080 magnetization       2.9968342
 augmentation part      163.7801338 magnetization       0.8965200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.43901349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.66413115
  PAW double counting   =     84233.35329139   -91668.47459189
  entropy T*S    EENTRO =        -0.00084983
  eigenvalues    EBANDS =    -21651.59356544
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94346422 eV

  energy without entropy =     -995.94261439  energy(sigma->0) =     -995.94303931


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4469: real time      0.4483
    SETDIJ:  cpu time      1.8176: real time      1.8224
    TRIAL :  cpu time      1.9130: real time      1.9182
    CORREC:  cpu time      3.1869: real time      3.1958
    CHARGE:  cpu time      0.1401: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.5055: real time      7.5263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1988706E-02  (-0.1243533E-02)
 number of electron     771.0000080 magnetization       2.9966453
 augmentation part      163.7813433 magnetization       0.8970931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.21907496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.65694119
  PAW double counting   =     84232.60896309   -91667.41397566
  entropy T*S    EENTRO =        -0.00089282
  eigenvalues    EBANDS =    -21652.12457145
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94545293 eV

  energy without entropy =     -995.94456010  energy(sigma->0) =     -995.94500651


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




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


    POTLOK:  cpu time      0.4502: real time      0.4513
    SETDIJ:  cpu time      1.7698: real time      1.7745
    TRIAL :  cpu time      1.8488: real time      1.8540
    CORREC:  cpu time      3.1660: real time      3.1746
    CHARGE:  cpu time      0.1643: real time      0.1647
    --------------------------------------------
      LOOP:  cpu time      7.4002: real time      7.4203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1256956E-02  (-0.2327128E-02)
 number of electron     771.0000080 magnetization       2.9960551
 augmentation part      163.7911486 magnetization       0.8977319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.10455846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.65245809
  PAW double counting   =     84231.76468613   -91666.49029739
  entropy T*S    EENTRO =        -0.00102548
  eigenvalues    EBANDS =    -21652.31522013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94670988 eV

  energy without entropy =     -995.94568440  energy(sigma->0) =     -995.94619714


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4911: real time      0.4925
    SETDIJ:  cpu time      1.8071: real time      1.8118
    TRIAL :  cpu time      1.9377: real time      1.9428
    CORREC:  cpu time      3.1842: real time      3.1930
    CHARGE:  cpu time      0.1520: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.5732: real time      7.5937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2348397E-02  (-0.8237589E-03)
 number of electron     771.0000080 magnetization       2.9958438
 augmentation part      163.7917409 magnetization       0.8968010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.89453251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.68158779
  PAW double counting   =     84230.93347922   -91666.14909033
  entropy T*S    EENTRO =        -0.00107172
  eigenvalues    EBANDS =    -21651.06659168
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94905828 eV

  energy without entropy =     -995.94798656  energy(sigma->0) =     -995.94852242


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




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4716: real time      0.4728
    SETDIJ:  cpu time      1.7837: real time      1.7883
    TRIAL :  cpu time      1.8440: real time      1.8493
    CORREC:  cpu time      3.1315: real time      3.1400
    CHARGE:  cpu time      0.1663: real time      0.1667
    --------------------------------------------
      LOOP:  cpu time      7.3980: real time      7.4184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8241794E-03  (-0.6729365E-03)
 number of electron     771.0000080 magnetization       2.9957058
 augmentation part      163.7906037 magnetization       0.8957154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.90048362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.68147418
  PAW double counting   =     84230.44190702   -91665.61527167
  entropy T*S    EENTRO =        -0.00110122
  eigenvalues    EBANDS =    -21651.10355134
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94988246 eV

  energy without entropy =     -995.94878124  energy(sigma->0) =     -995.94933185


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




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4618: real time      0.4632
    SETDIJ:  cpu time      1.7758: real time      1.7804
    TRIAL :  cpu time      1.8338: real time      1.8387
    CORREC:  cpu time      3.1579: real time      3.1666
    CHARGE:  cpu time      0.1418: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.3718: real time      7.3923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6667765E-03  (-0.5814205E-03)
 number of electron     771.0000080 magnetization       2.9956455
 augmentation part      163.7894736 magnetization       0.8956831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.95272459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.68348676
  PAW double counting   =     84230.36067126   -91665.45289609
  entropy T*S    EENTRO =        -0.00111324
  eigenvalues    EBANDS =    -21651.13510007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95054924 eV

  energy without entropy =     -995.94943599  energy(sigma->0) =     -995.94999261


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




--------------------------------------- Iteration     12(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4474: real time      0.4485
    SETDIJ:  cpu time      1.7913: real time      1.7960
    TRIAL :  cpu time      1.8322: real time      1.8374
    CORREC:  cpu time      3.1273: real time      3.1356
    CHARGE:  cpu time      0.1473: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.3468: real time      7.3664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5788687E-03  (-0.3666258E-03)
 number of electron     771.0000080 magnetization       2.9957266
 augmentation part      163.7873468 magnetization       0.8963693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62851.12454590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.69030240
  PAW double counting   =     84230.70295962   -91665.78338006
  entropy T*S    EENTRO =        -0.00109412
  eigenvalues    EBANDS =    -21650.98246562
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95112810 eV

  energy without entropy =     -995.95003399  energy(sigma->0) =     -995.95058105


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




--------------------------------------- Iteration     12(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5357: real time      0.5372
    SETDIJ:  cpu time      1.7828: real time      1.7872
    TRIAL :  cpu time      1.9220: real time      1.9274
    CORREC:  cpu time      3.1997: real time      3.2082
    CHARGE:  cpu time      0.1396: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.5809: real time      7.6014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3664261E-03  (-0.3520648E-03)
 number of electron     771.0000080 magnetization       2.9958334
 augmentation part      163.7883375 magnetization       0.8971130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.85699015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.68034129
  PAW double counting   =     84230.69787559   -91665.62123220
  entropy T*S    EENTRO =        -0.00106910
  eigenvalues    EBANDS =    -21651.39750964
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95149453 eV

  energy without entropy =     -995.95042543  energy(sigma->0) =     -995.95095998


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




--------------------------------------- Iteration     12(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4664: real time      0.4675
    SETDIJ:  cpu time      1.7977: real time      1.8024
    TRIAL :  cpu time      1.9393: real time      1.9448
    CORREC:  cpu time      3.1273: real time      3.1356
    CHARGE:  cpu time      0.1445: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      7.4763: real time      7.4966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3557556E-03  (-0.3374150E-03)
 number of electron     771.0000080 magnetization       2.9959921
 augmentation part      163.7888992 magnetization       0.8970017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.90905449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.68245366
  PAW double counting   =     84231.17262613   -91666.20605578
  entropy T*S    EENTRO =        -0.00103217
  eigenvalues    EBANDS =    -21651.23786541
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95185029 eV

  energy without entropy =     -995.95081811  energy(sigma->0) =     -995.95133420


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




--------------------------------------- Iteration     12(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4600
    SETDIJ:  cpu time      1.7995: real time      1.8041
    TRIAL :  cpu time      1.9351: real time      1.9407
    CORREC:  cpu time      3.3351: real time      3.3442
    CHARGE:  cpu time      0.1421: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.6718: real time      7.6929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3376285E-03  (-0.1490925E-03)
 number of electron     771.0000080 magnetization       2.9960363
 augmentation part      163.7887864 magnetization       0.8962017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.70898166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.67501741
  PAW double counting   =     84231.47865997   -91666.54516717
  entropy T*S    EENTRO =        -0.00102137
  eigenvalues    EBANDS =    -21651.39779899
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95218791 eV

  energy without entropy =     -995.95116654  energy(sigma->0) =     -995.95167723


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




--------------------------------------- Iteration     12(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4548
    SETDIJ:  cpu time      1.7698: real time      1.7745
    TRIAL :  cpu time      1.8686: real time      1.8738
    CORREC:  cpu time      3.1590: real time      3.1674
    CHARGE:  cpu time      0.1408: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time      7.3927: real time      7.4128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1477493E-03  (-0.1583882E-03)
 number of electron     771.0000080 magnetization       2.9959674
 augmentation part      163.7902629 magnetization       0.8957544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.51975844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.66784947
  PAW double counting   =     84231.49870335   -91666.54256537
  entropy T*S    EENTRO =        -0.00103570
  eigenvalues    EBANDS =    -21651.60265799
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95233566 eV

  energy without entropy =     -995.95129997  energy(sigma->0) =     -995.95181782


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




--------------------------------------- Iteration     12(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5032: real time      0.5048
    SETDIJ:  cpu time      1.8265: real time      1.8313
    TRIAL :  cpu time      1.9289: real time      1.9341
    CORREC:  cpu time      3.1707: real time      3.1795
    CHARGE:  cpu time      0.1491: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      7.5797: real time      7.6003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1487444E-03  (-0.9184108E-04)
 number of electron     771.0000080 magnetization       2.9959282
 augmentation part      163.7892036 magnetization       0.8960144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.67844674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.67351843
  PAW double counting   =     84231.81382701   -91667.01293328
  entropy T*S    EENTRO =        -0.00104348
  eigenvalues    EBANDS =    -21651.29452883
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95248441 eV

  energy without entropy =     -995.95144093  energy(sigma->0) =     -995.95196267


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




--------------------------------------- Iteration     12(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4605: real time      0.4616
    SETDIJ:  cpu time      1.8161: real time      1.8208
    TRIAL :  cpu time      1.8680: real time      1.8733
    CORREC:  cpu time      3.1502: real time      3.1588
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.4395: real time      7.4597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9090810E-04  (-0.6742632E-04)
 number of electron     771.0000080 magnetization       2.9958401
 augmentation part      163.7888453 magnetization       0.8968342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.48278018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.66590960
  PAW double counting   =     84231.62723543   -91666.74111277
  entropy T*S    EENTRO =        -0.00106237
  eigenvalues    EBANDS =    -21651.56789862
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95257532 eV

  energy without entropy =     -995.95151294  energy(sigma->0) =     -995.95204413


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




--------------------------------------- Iteration     12(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4560: real time      0.4574
    SETDIJ:  cpu time      1.8108: real time      1.8156
    TRIAL :  cpu time      1.8325: real time      1.8374
    CORREC:  cpu time      3.1638: real time      3.1726
    CHARGE:  cpu time      0.1404: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.4045: real time      7.4250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6363830E-04  (-0.5437337E-04)
 number of electron     771.0000080 magnetization       2.9957519
 augmentation part      163.7887126 magnetization       0.8972556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.51229070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.66689480
  PAW double counting   =     84231.55268217   -91666.65710147
  entropy T*S    EENTRO =        -0.00108118
  eigenvalues    EBANDS =    -21651.54887608
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95263896 eV

  energy without entropy =     -995.95155778  energy(sigma->0) =     -995.95209837


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




--------------------------------------- Iteration     12(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4516: real time      0.4527
    SETDIJ:  cpu time      1.8095: real time      1.8143
    TRIAL :  cpu time      1.8329: real time      1.8381
    CORREC:  cpu time      3.1927: real time      3.2012
    CHARGE:  cpu time      0.1478: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      7.4357: real time      7.4557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5092882E-04  (-0.3703492E-04)
 number of electron     771.0000080 magnetization       2.9957418
 augmentation part      163.7882327 magnetization       0.8970292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.59039782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.66992830
  PAW double counting   =     84231.45555494   -91666.56289470
  entropy T*S    EENTRO =        -0.00108285
  eigenvalues    EBANDS =    -21651.47091413
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95268988 eV

  energy without entropy =     -995.95160703  energy(sigma->0) =     -995.95214846


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




--------------------------------------- Iteration     12(  25)  ---------------------------------------


    POTLOK:  cpu time      0.5111: real time      0.5126
    SETDIJ:  cpu time      1.8104: real time      1.8150
    TRIAL :  cpu time      1.8484: real time      1.8536
    CORREC:  cpu time      3.1800: real time      3.1887
    CHARGE:  cpu time      0.1535: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      7.5048: real time      7.5251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3728172E-04  (-0.2194242E-04)
 number of electron     771.0000080 magnetization       2.9957577
 augmentation part      163.7886136 magnetization       0.8966357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.52929600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.66803321
  PAW double counting   =     84231.23133547   -91666.28579756
  entropy T*S    EENTRO =        -0.00107910
  eigenvalues    EBANDS =    -21651.58303414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95272717 eV

  energy without entropy =     -995.95164806  energy(sigma->0) =     -995.95218761


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




--------------------------------------- Iteration     12(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4694: real time      0.4705
    SETDIJ:  cpu time      1.8064: real time      1.8111
    TRIAL :  cpu time      1.8500: real time      1.8552
    CORREC:  cpu time      3.1847: real time      3.1932
    CHARGE:  cpu time      0.1439: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.4554: real time      7.4757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2314082E-04  (-0.4520707E-04)
 number of electron     771.0000080 magnetization       2.9958660
 augmentation part      163.7901849 magnetization       0.8959206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.55858841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.66957881
  PAW double counting   =     84231.16804756   -91666.24103485
  entropy T*S    EENTRO =        -0.00105476
  eigenvalues    EBANDS =    -21651.53678903
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95275031 eV

  energy without entropy =     -995.95169555  energy(sigma->0) =     -995.95222293


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




--------------------------------------- Iteration     12(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4524: real time      0.4537
    SETDIJ:  cpu time      1.8129: real time      1.8174
    TRIAL :  cpu time      1.9813: real time      1.9868
    CORREC:  cpu time      3.2848: real time      3.2940
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.6719: real time      7.6930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1543376E-06  (-0.3809765E-04)
 number of electron     771.0000080 magnetization       2.9958783
 augmentation part      163.7894719 magnetization       0.8963027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.63638528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.67407724
  PAW double counting   =     84231.05501727   -91666.21059421
  entropy T*S    EENTRO =        -0.00105203
  eigenvalues    EBANDS =    -21651.38092542
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95275046 eV

  energy without entropy =     -995.95169843  energy(sigma->0) =     -995.95222445


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




--------------------------------------- Iteration     12(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4476: real time      0.4487
    SETDIJ:  cpu time      1.7904: real time      1.7950
    TRIAL :  cpu time      1.8655: real time      1.8707
    CORREC:  cpu time      3.1811: real time      3.1897
    CHARGE:  cpu time      0.1459: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.4312: real time      7.4515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3782028E-04  (-0.1170515E-04)
 number of electron     771.0000080 magnetization       2.9958423
 augmentation part      163.7895885 magnetization       0.8966462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.52966871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.67011775
  PAW double counting   =     84230.95971953   -91666.05423554
  entropy T*S    EENTRO =        -0.00106009
  eigenvalues    EBANDS =    -21651.54478399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95278828 eV

  energy without entropy =     -995.95172819  energy(sigma->0) =     -995.95225824


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




--------------------------------------- Iteration     12(  29)  ---------------------------------------


    POTLOK:  cpu time      0.5109: real time      0.5123
    SETDIJ:  cpu time      1.7927: real time      1.7974
    TRIAL :  cpu time      1.9074: real time      1.9127
    CORREC:  cpu time      3.1489: real time      3.1574
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.4996: real time      7.5202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1197556E-04  (-0.5265958E-05)
 number of electron     771.0000080 magnetization       2.9958303
 augmentation part      163.7893815 magnetization       0.8967888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.58859849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.67212173
  PAW double counting   =     84231.05177358   -91666.16883082
  entropy T*S    EENTRO =        -0.00106280
  eigenvalues    EBANDS =    -21651.46532087
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95280026 eV

  energy without entropy =     -995.95173745  energy(sigma->0) =     -995.95226885


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




--------------------------------------- Iteration     12(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4609: real time      0.4620
    SETDIJ:  cpu time      1.7879: real time      1.7926
    TRIAL :  cpu time      1.8435: real time      1.8486
    CORREC:  cpu time      3.1558: real time      3.1643
    EDDIAG:  cpu time      0.5288: real time      0.5303
    CHARGE:  cpu time      0.1417: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.9196: real time      7.9411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5620866E-05  (-0.4282269E-05)
 number of electron     771.0000080 magnetization       2.9958259
 augmentation part      163.7891785 magnetization       0.8967774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.04752186
  Ewald energy   TEWEN  =     -6846.77724877
  -Hartree energ DENC   =    -62850.57580886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.67153650
  PAW double counting   =     84231.06709292   -91666.17218354
  entropy T*S    EENTRO =        -0.00106386
  eigenvalues    EBANDS =    -21651.48949480
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95280588 eV

  energy without entropy =     -995.95174202  energy(sigma->0) =     -995.95227395


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


  average scaling for gradient   0.1836


 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 -90.3394       2 -54.0601       3 -52.6928       4 -54.6569       5 -54.3693
       6 -50.7207       7 -51.9391       8 -52.7703       9 -50.1323      10-103.8352
      11-104.3459      12-103.9708      13-105.2627      14-105.9132      15-104.9546
      16-105.4075      17-105.7230      18-106.4668      19-105.3263      20-105.2817
      21-105.5529      22-104.1178      23-105.7307      24 -85.0771      25 -85.5022
      26 -84.8279      27 -84.5097      28 -85.2752      29 -84.3237      30 -84.9785
      31 -84.0072      32 -85.2929      33 -86.4037      34 -84.9914      35 -84.2073
      36 -86.0107      37 -86.3065      38-126.4184      39-122.9055      40-125.2914
      41-124.9381      42-125.1762      43-125.7882      44-125.4742      45-123.3007
      46-122.3929      47-124.1636      48-126.4342      49-125.2925      50-124.8256
      51-126.1635      52-125.1353      53-126.1549      54-124.4736      55-124.5658
      56-124.1227      57-122.5389      58-126.1893      59-125.2050      60-125.6841
      61-125.4687      62-124.4540      63-123.7656      64-124.4922      65-124.8621
      66-125.1936      67-125.1712      68-125.7950      69-124.1705      70-127.5713
      71-126.3356      72-122.3666      73-126.6224      74-124.0469      75-123.1152
      76-124.8200      77-125.6323      78-126.8193      79-126.4937      80-122.4034
      81-126.0883      82-124.6803      83-124.4937      84-125.4650      85-124.1299
      86-124.8998      87-124.8773      88-125.3233      89-126.8071      90-124.1820
      91-125.5791      92-125.5182      93-123.0605      94-125.4143      95-124.7583
      96-125.5458      97-123.4821      98-124.1132      99-124.9960     100-125.4000
     101-124.4615     102-125.5861     103-126.4439     104-127.3115     105-122.1963
     106-124.8952     107-126.5047     108-125.2398     109-124.7755
 
 
 
 E-fermi :  -0.8844     XC(G=0):  -6.7857     alpha+bet : -6.1931

 Fermi energy:        -0.8843942710

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.6040      1.00000
      2    -140.3172      1.00000
      3    -140.0078      1.00000
      4    -138.7062      1.00000
      5    -138.6254      1.00000
      6    -137.8753      1.00000
      7    -136.6561      1.00000
      8    -136.0643      1.00000
      9    -118.2837      1.00000
     10    -107.2870      1.00000
     11    -106.7376      1.00000
     12    -106.5542      1.00000
     13    -106.5474      1.00000
     14    -106.3758      1.00000
     15    -106.2288      1.00000
     16    -106.1488      1.00000
     17    -106.1052      1.00000
     18    -106.0882      1.00000
     19    -105.7761      1.00000
     20    -105.1689      1.00000
     21    -104.9418      1.00000
     22    -104.7928      1.00000
     23    -104.6583      1.00000
     24     -94.8949      1.00000
     25     -94.8274      1.00000
     26     -94.7246      1.00000
     27     -94.5402      1.00000
     28     -94.5374      1.00000
     29     -94.5314      1.00000
     30     -94.2511      1.00000
     31     -94.2212      1.00000
     32     -94.2025      1.00000
     33     -92.9885      1.00000
     34     -92.9086      1.00000
     35     -92.8996      1.00000
     36     -92.8694      1.00000
     37     -92.8355      1.00000
     38     -92.7779      1.00000
     39     -92.1707      1.00000
     40     -92.0543      1.00000
     41     -92.0484      1.00000
     42     -90.8827      1.00000
     43     -90.8725      1.00000
     44     -90.8578      1.00000
     45     -90.2866      1.00000
     46     -90.2791      1.00000
     47     -90.2712      1.00000
     48     -74.5617      1.00000
     49     -74.3749      1.00000
     50     -73.4066      1.00000
     51     -67.0822      1.00000
     52     -66.9931      1.00000
     53     -66.9693      1.00000
     54     -66.4907      1.00000
     55     -66.4578      1.00000
     56     -66.4506      1.00000
     57     -66.3017      1.00000
     58     -66.2975      1.00000
     59     -66.2895      1.00000
     60     -66.2782      1.00000
     61     -66.2589      1.00000
     62     -66.2518      1.00000
     63     -66.1577      1.00000
     64     -66.1150      1.00000
     65     -66.0369      1.00000
     66     -66.0060      1.00000
     67     -65.9528      1.00000
     68     -65.9285      1.00000
     69     -65.9122      1.00000
     70     -65.8851      1.00000
     71     -65.8672      1.00000
     72     -65.8411      1.00000
     73     -65.8354      1.00000
     74     -65.8239      1.00000
     75     -65.8158      1.00000
     76     -65.7938      1.00000
     77     -65.7897      1.00000
     78     -65.5248      1.00000
     79     -65.5021      1.00000
     80     -65.4887      1.00000
     81     -64.9523      1.00000
     82     -64.8980      1.00000
     83     -64.8394      1.00000
     84     -64.7149      1.00000
     85     -64.6729      1.00000
     86     -64.6211      1.00000
     87     -64.5546      1.00000
     88     -64.5285      1.00000
     89     -64.4822      1.00000
     90     -64.4303      1.00000
     91     -64.3909      1.00000
     92     -64.3377      1.00000
     93     -25.9871      1.00000
     94     -25.9767      1.00000
     95     -25.0943      1.00000
     96     -24.9996      1.00000
     97     -24.7739      1.00000
     98     -24.6684      1.00000
     99     -24.5897      1.00000
    100     -24.3516      1.00000
    101     -24.1915      1.00000
    102     -24.0539      1.00000
    103     -23.8407      1.00000
    104     -23.7800      1.00000
    105     -23.7249      1.00000
    106     -23.6994      1.00000
    107     -23.5443      1.00000
    108     -23.4198      1.00000
    109     -23.3561      1.00000
    110     -23.2202      1.00000
    111     -23.1798      1.00000
    112     -23.0607      1.00000
    113     -23.0448      1.00000
    114     -22.9268      1.00000
    115     -22.7441      1.00000
    116     -22.6859      1.00000
    117     -22.5970      1.00000
    118     -22.4226      1.00000
    119     -22.3767      1.00000
    120     -22.3412      1.00000
    121     -22.2623      1.00000
    122     -22.2562      1.00000
    123     -22.2502      1.00000
    124     -22.2042      1.00000
    125     -22.0212      1.00000
    126     -21.9714      1.00000
    127     -21.9554      1.00000
    128     -21.9239      1.00000
    129     -21.8743      1.00000
    130     -21.8576      1.00000
    131     -21.7888      1.00000
    132     -21.7420      1.00000
    133     -21.7072      1.00000
    134     -21.6682      1.00000
    135     -21.5582      1.00000
    136     -21.5548      1.00000
    137     -21.4498      1.00000
    138     -21.4381      1.00000
    139     -21.4046      1.00000
    140     -21.3890      1.00000
    141     -21.2748      1.00000
    142     -21.1973      1.00000
    143     -21.1761      1.00000
    144     -21.1551      1.00000
    145     -21.1304      1.00000
    146     -21.0396      1.00000
    147     -20.9990      1.00000
    148     -20.8536      1.00000
    149     -20.8159      1.00000
    150     -20.7484      1.00000
    151     -20.6366      1.00000
    152     -20.5941      1.00000
    153     -20.3944      1.00000
    154     -20.2750      1.00000
    155     -20.2578      1.00000
    156     -19.8407      1.00000
    157     -19.6847      1.00000
    158     -19.4869      1.00000
    159     -19.2055      1.00000
    160     -19.0545      1.00000
    161     -18.8000      1.00000
    162     -18.5294      1.00000
    163     -18.4735      1.00000
    164     -18.3613      1.00000
    165     -14.4929      1.00000
    166     -13.4964      1.00000
    167     -13.2551      1.00000
    168     -12.7497      1.00000
    169     -12.3646      1.00000
    170     -12.2592      1.00000
    171     -12.1315      1.00000
    172     -11.9724      1.00000
    173     -11.8190      1.00000
    174     -11.6239      1.00000
    175     -11.4494      1.00000
    176     -11.3547      1.00000
    177     -11.1722      1.00000
    178     -10.9867      1.00000
    179     -10.8666      1.00000
    180     -10.7829      1.00000
    181     -10.6359      1.00000
    182     -10.5889      1.00000
    183     -10.4626      1.00000
    184     -10.2620      1.00000
    185     -10.2077      1.00000
    186     -10.0483      1.00000
    187      -9.9951      1.00000
    188      -9.9117      1.00000
    189      -9.7562      1.00000
    190      -9.7299      1.00000
    191      -9.6652      1.00000
    192      -9.6286      1.00000
    193      -9.5545      1.00000
    194      -9.4715      1.00000
    195      -9.3834      1.00000
    196      -9.2773      1.00000
    197      -9.1962      1.00000
    198      -9.1444      1.00000
    199      -9.1006      1.00000
    200      -9.0742      1.00000
    201      -8.9965      1.00000
    202      -8.8875      1.00000
    203      -8.7295      1.00000
    204      -8.6782      1.00000
    205      -8.5891      1.00000
    206      -8.5235      1.00000
    207      -8.4791      1.00000
    208      -8.4232      1.00000
    209      -8.4130      1.00000
    210      -8.3477      1.00000
    211      -8.2988      1.00000
    212      -8.2666      1.00000
    213      -8.2323      1.00000
    214      -8.2003      1.00000
    215      -8.1449      1.00000
    216      -8.0276      1.00000
    217      -7.9934      1.00000
    218      -7.9629      1.00000
    219      -7.9129      1.00000
    220      -7.8821      1.00000
    221      -7.8432      1.00000
    222      -7.7868      1.00000
    223      -7.6096      1.00000
    224      -7.5965      1.00000
    225      -7.5523      1.00000
    226      -7.4992      1.00000
    227      -7.2972      1.00000
    228      -7.2776      1.00000
    229      -7.2446      1.00000
    230      -7.1797      1.00000
    231      -7.1265      1.00000
    232      -7.1219      1.00000
    233      -7.0854      1.00000
    234      -6.9482      1.00000
    235      -6.9192      1.00000
    236      -6.9100      1.00000
    237      -6.7855      1.00000
    238      -6.6747      1.00000
    239      -6.6604      1.00000
    240      -6.6106      1.00000
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    243      -6.5269      1.00000
    244      -6.4852      1.00000
    245      -6.4452      1.00000
    246      -6.4115      1.00000
    247      -6.3656      1.00000
    248      -6.3236      1.00000
    249      -6.3126      1.00000
    250      -6.2194      1.00000
    251      -6.2025      1.00000
    252      -6.1547      1.00000
    253      -6.1227      1.00000
    254      -6.0943      1.00000
    255      -6.0882      1.00000
    256      -6.0661      1.00000
    257      -6.0494      1.00000
    258      -6.0285      1.00000
    259      -5.9640      1.00000
    260      -5.9462      1.00000
    261      -5.8799      1.00000
    262      -5.8746      1.00000
    263      -5.8543      1.00000
    264      -5.8095      1.00000
    265      -5.7368      1.00000
    266      -5.7287      1.00000
    267      -5.6936      1.00000
    268      -5.6188      1.00000
    269      -5.5731      1.00000
    270      -5.5406      1.00000
    271      -5.5011      1.00000
    272      -5.4643      1.00000
    273      -5.4340      1.00000
    274      -5.4287      1.00000
    275      -5.3811      1.00000
    276      -5.3776      1.00000
    277      -5.3586      1.00000
    278      -5.3437      1.00000
    279      -5.3154      1.00000
    280      -5.2839      1.00000
    281      -5.2652      1.00000
    282      -5.2231      1.00000
    283      -5.2066      1.00000
    284      -5.1774      1.00000
    285      -5.1432      1.00000
    286      -5.1343      1.00000
    287      -5.1187      1.00000
    288      -5.1050      1.00000
    289      -5.0798      1.00000
    290      -5.0671      1.00000
    291      -5.0207      1.00000
    292      -4.9951      1.00000
    293      -4.9709      1.00000
    294      -4.9246      1.00000
    295      -4.9048      1.00000
    296      -4.8676      1.00000
    297      -4.8431      1.00000
    298      -4.8285      1.00000
    299      -4.8222      1.00000
    300      -4.8138      1.00000
    301      -4.7957      1.00000
    302      -4.7804      1.00000
    303      -4.7609      1.00000
    304      -4.7345      1.00000
    305      -4.6848      1.00000
    306      -4.6655      1.00000
    307      -4.5931      1.00000
    308      -4.5893      1.00000
    309      -4.5814      1.00000
    310      -4.5258      1.00000
    311      -4.5140      1.00000
    312      -4.4585      1.00000
    313      -4.4388      1.00000
    314      -4.3988      1.00000
    315      -4.3929      1.00000
    316      -4.3528      1.00000
    317      -4.3152      1.00000
    318      -4.2918      1.00000
    319      -4.2668      1.00000
    320      -4.2320      1.00000
    321      -4.1948      1.00000
    322      -4.1856      1.00000
    323      -4.1795      1.00000
    324      -4.1570      1.00000
    325      -4.1377      1.00000
    326      -4.1202      1.00000
    327      -4.0949      1.00000
    328      -4.0391      1.00000
    329      -4.0075      1.00000
    330      -3.9929      1.00000
    331      -3.9660      1.00000
    332      -3.9373      1.00000
    333      -3.9199      1.00000
    334      -3.8566      1.00000
    335      -3.8445      1.00000
    336      -3.8411      1.00000
    337      -3.7964      1.00000
    338      -3.7876      1.00000
    339      -3.7745      1.00000
    340      -3.7387      1.00000
    341      -3.7007      1.00000
    342      -3.6688      1.00000
    343      -3.6138      1.00000
    344      -3.5997      1.00000
    345      -3.5601      1.00000
    346      -3.5249      1.00000
    347      -3.4949      1.00000
    348      -3.4729      1.00000
    349      -3.4470      1.00000
    350      -3.4003      1.00000
    351      -3.3781      1.00000
    352      -3.3603      1.00000
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    354      -3.2844      1.00000
    355      -3.2295      1.00000
    356      -3.1805      1.00000
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    358      -3.1211      1.00000
    359      -3.0937      1.00000
    360      -3.0692      1.00000
    361      -3.0033      1.00000
    362      -2.9814      1.00000
    363      -2.9583      1.00000
    364      -2.9207      1.00000
    365      -2.8806      1.00000
    366      -2.8511      1.00000
    367      -2.8238      1.00000
    368      -2.7704      1.00000
    369      -2.7550      1.00000
    370      -2.6992      1.00000
    371      -2.6858      1.00000
    372      -2.6655      1.00000
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    374      -2.5503      1.00000
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    378      -2.1740      1.00000
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    384      -1.6096      1.00000
    385      -1.2826      1.00000
    386      -1.1445      1.00000
    387      -0.9858      0.99791
    388       0.6277      0.00000
    389       2.7409      0.00000
    390       3.4610      0.00000
    391       3.5323      0.00000
    392       3.9534      0.00000
    393       4.2123      0.00000
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    411       5.9910      0.00000
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    415       6.1899      0.00000
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    420       6.4323      0.00000
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    478       8.4020      0.00000
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    519       9.6416      0.00000
    520       9.7170      0.00000
 Fermi energy:        -0.8843942710

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.6040      1.00000
      2    -140.3170      1.00000
      3    -140.0078      1.00000
      4    -138.7062      1.00000
      5    -138.6254      1.00000
      6    -137.8754      1.00000
      7    -136.6561      1.00000
      8    -136.0643      1.00000
      9    -117.3235      1.00000
     10    -107.2870      1.00000
     11    -106.7375      1.00000
     12    -106.5534      1.00000
     13    -106.5474      1.00000
     14    -106.3758      1.00000
     15    -106.2288      1.00000
     16    -106.1488      1.00000
     17    -106.1048      1.00000
     18    -106.0882      1.00000
     19    -105.7761      1.00000
     20    -105.1689      1.00000
     21    -104.9418      1.00000
     22    -104.7928      1.00000
     23    -104.6583      1.00000
     24     -94.8949      1.00000
     25     -94.8274      1.00000
     26     -94.7246      1.00000
     27     -94.5402      1.00000
     28     -94.5373      1.00000
     29     -94.5312      1.00000
     30     -94.2511      1.00000
     31     -94.2213      1.00000
     32     -94.2025      1.00000
     33     -92.9885      1.00000
     34     -92.9086      1.00000
     35     -92.8996      1.00000
     36     -92.8694      1.00000
     37     -92.8355      1.00000
     38     -92.7779      1.00000
     39     -92.1708      1.00000
     40     -92.0543      1.00000
     41     -92.0484      1.00000
     42     -90.8828      1.00000
     43     -90.8725      1.00000
     44     -90.8578      1.00000
     45     -90.2866      1.00000
     46     -90.2792      1.00000
     47     -90.2712      1.00000
     48     -73.2489      1.00000
     49     -73.2202      1.00000
     50     -73.0953      1.00000
     51     -67.0822      1.00000
     52     -66.9931      1.00000
     53     -66.9693      1.00000
     54     -66.4906      1.00000
     55     -66.4577      1.00000
     56     -66.4505      1.00000
     57     -66.3002      1.00000
     58     -66.2976      1.00000
     59     -66.2884      1.00000
     60     -66.2782      1.00000
     61     -66.2575      1.00000
     62     -66.2518      1.00000
     63     -66.1577      1.00000
     64     -66.1150      1.00000
     65     -66.0369      1.00000
     66     -66.0060      1.00000
     67     -65.9527      1.00000
     68     -65.9285      1.00000
     69     -65.9122      1.00000
     70     -65.8850      1.00000
     71     -65.8663      1.00000
     72     -65.8405      1.00000
     73     -65.8354      1.00000
     74     -65.8239      1.00000
     75     -65.8158      1.00000
     76     -65.7932      1.00000
     77     -65.7897      1.00000
     78     -65.5248      1.00000
     79     -65.5021      1.00000
     80     -65.4887      1.00000
     81     -64.9524      1.00000
     82     -64.8981      1.00000
     83     -64.8394      1.00000
     84     -64.7149      1.00000
     85     -64.6729      1.00000
     86     -64.6211      1.00000
     87     -64.5546      1.00000
     88     -64.5285      1.00000
     89     -64.4822      1.00000
     90     -64.4303      1.00000
     91     -64.3909      1.00000
     92     -64.3377      1.00000
     93     -25.9871      1.00000
     94     -25.9767      1.00000
     95     -25.0893      1.00000
     96     -24.9996      1.00000
     97     -24.7519      1.00000
     98     -24.6668      1.00000
     99     -24.5815      1.00000
    100     -24.3516      1.00000
    101     -24.1910      1.00000
    102     -24.0204      1.00000
    103     -23.8285      1.00000
    104     -23.7777      1.00000
    105     -23.7171      1.00000
    106     -23.6984      1.00000
    107     -23.5428      1.00000
    108     -23.4197      1.00000
    109     -23.3556      1.00000
    110     -23.2102      1.00000
    111     -23.1781      1.00000
    112     -23.0605      1.00000
    113     -23.0447      1.00000
    114     -22.9257      1.00000
    115     -22.7417      1.00000
    116     -22.6836      1.00000
    117     -22.5915      1.00000
    118     -22.3871      1.00000
    119     -22.3759      1.00000
    120     -22.3411      1.00000
    121     -22.2555      1.00000
    122     -22.2539      1.00000
    123     -22.2478      1.00000
    124     -22.2036      1.00000
    125     -21.9994      1.00000
    126     -21.9676      1.00000
    127     -21.9415      1.00000
    128     -21.8806      1.00000
    129     -21.8416      1.00000
    130     -21.8160      1.00000
    131     -21.7400      1.00000
    132     -21.7247      1.00000
    133     -21.6941      1.00000
    134     -21.6657      1.00000
    135     -21.5577      1.00000
    136     -21.5544      1.00000
    137     -21.4455      1.00000
    138     -21.4371      1.00000
    139     -21.4038      1.00000
    140     -21.2441      1.00000
    141     -21.1947      1.00000
    142     -21.1546      1.00000
    143     -21.1293      1.00000
    144     -21.1216      1.00000
    145     -21.0396      1.00000
    146     -20.9986      1.00000
    147     -20.8535      1.00000
    148     -20.8158      1.00000
    149     -20.7484      1.00000
    150     -20.6365      1.00000
    151     -20.5937      1.00000
    152     -20.3944      1.00000
    153     -20.2739      1.00000
    154     -20.2577      1.00000
    155     -19.8402      1.00000
    156     -19.6834      1.00000
    157     -19.4867      1.00000
    158     -19.2042      1.00000
    159     -19.0531      1.00000
    160     -18.7997      1.00000
    161     -18.5274      1.00000
    162     -18.4727      1.00000
    163     -18.3592      1.00000
    164     -16.3329      1.00000
    165     -14.4929      1.00000
    166     -13.4835      1.00000
    167     -13.2550      1.00000
    168     -12.7489      1.00000
    169     -12.3259      1.00000
    170     -12.2478      1.00000
    171     -12.1249      1.00000
    172     -11.9616      1.00000
    173     -11.8152      1.00000
    174     -11.6226      1.00000
    175     -11.4485      1.00000
    176     -11.3546      1.00000
    177     -11.1706      1.00000
    178     -10.9772      1.00000
    179     -10.8582      1.00000
    180     -10.7781      1.00000
    181     -10.6280      1.00000
    182     -10.5875      1.00000
    183     -10.4525      1.00000
    184     -10.2598      1.00000
    185     -10.2007      1.00000
    186     -10.0429      1.00000
    187      -9.9920      1.00000
    188      -9.8966      1.00000
    189      -9.7401      1.00000
    190      -9.7252      1.00000
    191      -9.6451      1.00000
    192      -9.6221      1.00000
    193      -9.5447      1.00000
    194      -9.4683      1.00000
    195      -9.3674      1.00000
    196      -9.2681      1.00000
    197      -9.1939      1.00000
    198      -9.1416      1.00000
    199      -9.0903      1.00000
    200      -9.0549      1.00000
    201      -8.9903      1.00000
    202      -8.8779      1.00000
    203      -8.6903      1.00000
    204      -8.6671      1.00000
    205      -8.5714      1.00000
    206      -8.4594      1.00000
    207      -8.4486      1.00000
    208      -8.4136      1.00000
    209      -8.3778      1.00000
    210      -8.3282      1.00000
    211      -8.2905      1.00000
    212      -8.2544      1.00000
    213      -8.2106      1.00000
    214      -8.1754      1.00000
    215      -8.1340      1.00000
    216      -8.0215      1.00000
    217      -7.9835      1.00000
    218      -7.9459      1.00000
    219      -7.9059      1.00000
    220      -7.8807      1.00000
    221      -7.8249      1.00000
    222      -7.7693      1.00000
    223      -7.6070      1.00000
    224      -7.5952      1.00000
    225      -7.5517      1.00000
    226      -7.4969      1.00000
    227      -7.2942      1.00000
    228      -7.2759      1.00000
    229      -7.2341      1.00000
    230      -7.1792      1.00000
    231      -7.1229      1.00000
    232      -7.1191      1.00000
    233      -7.0742      1.00000
    234      -6.9440      1.00000
    235      -6.9123      1.00000
    236      -6.9073      1.00000
    237      -6.6784      1.00000
    238      -6.6722      1.00000
    239      -6.6215      1.00000
    240      -6.5958      1.00000
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    242      -6.5447      1.00000
    243      -6.5199      1.00000
    244      -6.4757      1.00000
    245      -6.4371      1.00000
    246      -6.3817      1.00000
    247      -6.3495      1.00000
    248      -6.3131      1.00000
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    250      -6.1978      1.00000
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    252      -6.1370      1.00000
    253      -6.1094      1.00000
    254      -6.0441      1.00000
    255      -6.0393      1.00000
    256      -6.0197      1.00000
    257      -5.9631      1.00000
    258      -5.9432      1.00000
    259      -5.8793      1.00000
    260      -5.8651      1.00000
    261      -5.8496      1.00000
    262      -5.8018      1.00000
    263      -5.7267      1.00000
    264      -5.7070      1.00000
    265      -5.6407      1.00000
    266      -5.5592      1.00000
    267      -5.5521      1.00000
    268      -5.5255      1.00000
    269      -5.4640      1.00000
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    271      -5.4278      1.00000
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    280      -5.2022      1.00000
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    289      -4.9972      1.00000
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    300      -4.7649      1.00000
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    423       6.6013      0.00000
    424       6.6613      0.00000
    425       6.6856      0.00000
    426       6.7284      0.00000
    427       6.8061      0.00000
    428       6.8721      0.00000
    429       6.9060      0.00000
    430       6.9388      0.00000
    431       6.9453      0.00000
    432       7.0239      0.00000
    433       7.0727      0.00000
    434       7.0876      0.00000
    435       7.1212      0.00000
    436       7.1340      0.00000
    437       7.1762      0.00000
    438       7.2010      0.00000
    439       7.2100      0.00000
    440       7.2855      0.00000
    441       7.3521      0.00000
    442       7.3624      0.00000
    443       7.4194      0.00000
    444       7.4431      0.00000
    445       7.4744      0.00000
    446       7.5150      0.00000
    447       7.5659      0.00000
    448       7.5957      0.00000
    449       7.6158      0.00000
    450       7.6691      0.00000
    451       7.6766      0.00000
    452       7.7099      0.00000
    453       7.7219      0.00000
    454       7.7426      0.00000
    455       7.7843      0.00000
    456       7.7952      0.00000
    457       7.8141      0.00000
    458       7.8290      0.00000
    459       7.8414      0.00000
    460       7.8802      0.00000
    461       7.9197      0.00000
    462       7.9689      0.00000
    463       7.9976      0.00000
    464       8.0257      0.00000
    465       8.0521      0.00000
    466       8.0675      0.00000
    467       8.0983      0.00000
    468       8.1270      0.00000
    469       8.1481      0.00000
    470       8.2009      0.00000
    471       8.2304      0.00000
    472       8.2410      0.00000
    473       8.2644      0.00000
    474       8.2916      0.00000
    475       8.3331      0.00000
    476       8.3866      0.00000
    477       8.3923      0.00000
    478       8.4082      0.00000
    479       8.4872      0.00000
    480       8.5062      0.00000
    481       8.5382      0.00000
    482       8.5558      0.00000
    483       8.5844      0.00000
    484       8.5951      0.00000
    485       8.6668      0.00000
    486       8.6692      0.00000
    487       8.6859      0.00000
    488       8.7237      0.00000
    489       8.7598      0.00000
    490       8.7704      0.00000
    491       8.8172      0.00000
    492       8.8196      0.00000
    493       8.8483      0.00000
    494       8.9087      0.00000
    495       8.9303      0.00000
    496       8.9754      0.00000
    497       8.9868      0.00000
    498       9.0269      0.00000
    499       9.0631      0.00000
    500       9.0979      0.00000
    501       9.1314      0.00000
    502       9.1540      0.00000
    503       9.1901      0.00000
    504       9.2061      0.00000
    505       9.2195      0.00000
    506       9.2616      0.00000
    507       9.2665      0.00000
    508       9.3096      0.00000
    509       9.3821      0.00000
    510       9.4569      0.00000
    511       9.4605      0.00000
    512       9.4641      0.00000
    513       9.5400      0.00000
    514       9.5807      0.00000
    515       9.5832      0.00000
    516       9.6164      0.00000
    517       9.6297      0.00000
    518       9.6567      0.00000
    519       9.6689      0.00000
    520       9.7710      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
-79.600  16.942 -16.820   0.052   0.127  -0.137   0.043   0.108
 16.942   3.716  -6.532  -0.010  -0.022   0.011  -0.008  -0.018
-16.820  -6.532  15.576   0.025   0.049  -0.037   0.025   0.041
  0.052  -0.010   0.025 -75.913  -0.340  -0.094 -66.146  -0.284
  0.127  -0.022   0.049  -0.340 -76.173   0.177  -0.284 -66.359
 -0.137   0.011  -0.037  -0.094   0.177 -76.419  -0.082   0.145
  0.043  -0.008   0.025 -66.146  -0.284  -0.082 -57.687  -0.237
  0.108  -0.018   0.041  -0.284 -66.359   0.145  -0.237 -57.863
 -0.119   0.007  -0.026  -0.082   0.145 -66.569  -0.072   0.119
  0.020  -0.010   0.042   6.837  -0.202  -0.027   3.543  -0.187
  0.060  -0.021   0.050  -0.202   6.658   0.123  -0.187   3.374
 -0.038   0.038  -0.036  -0.027   0.123   6.557  -0.022   0.113
 -0.103   0.011   0.015  -0.086   0.002   0.040  -0.078  -0.000
 -0.360   0.087  -0.076   0.069   0.026   0.002   0.059   0.023
 -0.002   0.011  -0.018  -0.016   0.083   0.045  -0.012   0.074
  0.186  -0.053   0.086   0.002  -0.100   0.099  -0.000  -0.090
 -0.269   0.061  -0.062  -0.014   0.015  -0.092  -0.013   0.010
  0.087  -0.001   0.001   0.044  -0.011  -0.050   0.039  -0.007
  0.379  -0.050  -0.076  -0.055  -0.014  -0.011  -0.046  -0.011
  0.021  -0.008  -0.029   0.022  -0.046  -0.032   0.016  -0.040
 -0.199   0.041   0.022  -0.011   0.056  -0.104  -0.007   0.049
  0.268  -0.038  -0.022   0.002  -0.025   0.069   0.001  -0.019
 -0.065  -0.005  -0.026  -0.002   0.015   0.056   0.008   0.014
 -0.364  -0.031  -0.049   0.040   0.003   0.015   0.032   0.000
 -0.036  -0.009   0.009  -0.028   0.014   0.018  -0.025   0.005
  0.194  -0.000   0.023   0.015  -0.014   0.104   0.014  -0.002
 -0.244  -0.008  -0.054   0.006   0.032  -0.042   0.008   0.030
 -0.008  -0.001   0.028  -0.015  -0.016  -0.003  -0.015  -0.013
 -0.008   0.001   0.028  -0.013  -0.015  -0.030  -0.009  -0.013
  0.006  -0.001  -0.021   0.009   0.004  -0.000   0.006  -0.002
  0.012   0.001  -0.037   0.015   0.024   0.004   0.015   0.018
 -0.006   0.000   0.016  -0.000   0.001  -0.016  -0.000   0.004
 -0.009  -0.001   0.030  -0.009  -0.026   0.008  -0.003  -0.024
  0.006   0.001  -0.018   0.020   0.009   0.004   0.016   0.007
  0.001   0.012  -0.004   0.140   0.086   0.011   0.114   0.073
  0.004   0.008   0.003   0.010   0.065   0.237   0.013   0.055
 -0.008  -0.008   0.008  -0.005   0.079   0.004  -0.008   0.059
 -0.009  -0.017   0.009  -0.138  -0.094   0.019  -0.112  -0.083
  0.011   0.005  -0.002   0.004  -0.088   0.097   0.003  -0.069
  0.000   0.014  -0.013  -0.026   0.186  -0.096  -0.015   0.154
 -0.007  -0.010   0.006  -0.083  -0.043   0.031  -0.072  -0.037
 pseudopotential strength for first ion, spin component:           2
-79.553  16.753 -16.682   0.006   0.058  -0.129   0.005   0.052
 16.753   3.718  -6.576   0.010   0.008   0.008   0.012   0.010
-16.682  -6.576  15.546  -0.015  -0.008  -0.031  -0.007  -0.007
  0.006   0.010  -0.015 -75.496  -0.006  -0.015 -65.789   0.005
  0.058   0.008  -0.008  -0.006 -75.460   0.013   0.005 -65.751
 -0.129   0.008  -0.031  -0.015   0.013 -75.502  -0.009   0.012
  0.005   0.012  -0.007 -65.789   0.005  -0.009 -57.383   0.012
  0.052   0.010  -0.007   0.005 -65.751   0.012   0.012 -57.346
 -0.113   0.006  -0.014  -0.009   0.012 -65.787  -0.005   0.012
 -0.039  -0.020   0.049   7.139  -0.087  -0.050   3.799  -0.096
 -0.027  -0.032   0.058  -0.087   7.105  -0.016  -0.096   3.755
 -0.032   0.034  -0.025  -0.050  -0.016   7.074  -0.049  -0.015
 -0.012   0.023  -0.028  -0.102  -0.012  -0.032  -0.089  -0.010
  0.016   0.038  -0.038   0.045   0.010  -0.012   0.042   0.013
  0.028   0.001  -0.003   0.010   0.080   0.048   0.008   0.073
  0.006   0.013  -0.021  -0.012  -0.088  -0.014  -0.010  -0.079
  0.010   0.011  -0.008  -0.024  -0.030  -0.069  -0.022  -0.024
  0.039  -0.011  -0.028   0.066   0.008   0.041   0.058   0.008
  0.079  -0.034  -0.199  -0.020   0.009   0.008  -0.015   0.009
 -0.007  -0.005  -0.048  -0.012  -0.038  -0.036  -0.012  -0.031
 -0.010   0.006   0.067   0.008   0.046   0.036   0.008   0.043
  0.028  -0.015  -0.089   0.011   0.028   0.043   0.006   0.023
 -0.071  -0.021   0.033  -0.034  -0.002  -0.060  -0.023  -0.003
 -0.145  -0.049   0.080  -0.007  -0.026  -0.002  -0.013  -0.030
 -0.004  -0.007   0.008   0.021  -0.004   0.027   0.020  -0.013
 -0.010  -0.011  -0.003  -0.002  -0.005  -0.071  -0.003   0.002
 -0.055  -0.018   0.044   0.003  -0.032  -0.018   0.007  -0.028
 -0.002   0.003   0.000   0.027   0.047  -0.005   0.016   0.037
 -0.003   0.003   0.012   0.039   0.015   0.090   0.035   0.012
  0.005  -0.002  -0.018  -0.003   0.001   0.001  -0.005  -0.006
  0.006  -0.003  -0.011  -0.041  -0.040  -0.020  -0.027  -0.033
 -0.005   0.001   0.018   0.001  -0.007   0.072   0.000   0.001
 -0.002   0.004   0.001   0.026   0.057  -0.013   0.026   0.041
  0.003  -0.001  -0.005  -0.028  -0.021  -0.030  -0.023  -0.016
  0.010  -0.009   0.019  -0.062  -0.163   0.042  -0.059  -0.146
  0.012  -0.003  -0.014  -0.140  -0.032  -0.246  -0.128  -0.034
 -0.006  -0.001  -0.012   0.024   0.072  -0.009   0.022   0.057
 -0.018   0.005  -0.017   0.090   0.153   0.068   0.088   0.136
  0.011   0.007  -0.017  -0.009   0.018  -0.243  -0.007   0.013
  0.010  -0.012   0.033  -0.152  -0.172   0.046  -0.128  -0.158
 -0.012   0.000  -0.004   0.071   0.076   0.126   0.069   0.068
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.010   0.005   0.000   0.000  -0.004   0.000   0.000   0.004  -0.000  -0.001   0.001  -0.000  -0.002  -0.000   0.001
 -0.010   1.167   0.002   0.193   0.143  -0.176  -0.209  -0.155   0.194   0.006   0.005  -0.008  -0.075  -0.213  -0.047  -0.033
  0.005   0.002   0.000  -0.000  -0.001   0.004   0.000   0.001  -0.003  -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
  0.000   0.193  -0.000   3.001   0.977  -0.157  -1.065  -1.049   0.173   0.032   0.027  -0.005  -0.174   0.064   0.009  -0.006
  0.000   0.143  -0.001   0.977   4.144  -0.799  -1.049  -2.295   0.866   0.027   0.064  -0.024  -0.028   0.088   0.179  -0.177
 -0.004  -0.176   0.004  -0.157  -0.799   4.072   0.173   0.866  -2.215  -0.004  -0.024   0.064   0.110   0.009   0.005   0.167
  0.000  -0.209   0.000  -1.065  -1.049   0.173   1.134   1.125  -0.191  -0.030  -0.029   0.005   0.190  -0.070  -0.010   0.008
  0.000  -0.155   0.001  -1.049  -2.295   0.866   1.125   2.458  -0.938  -0.029  -0.065   0.025   0.031  -0.096  -0.196   0.194
  0.004   0.194  -0.003   0.173   0.866  -2.215  -0.191  -0.938   2.369   0.005   0.025  -0.065  -0.118  -0.009  -0.005  -0.180
 -0.000   0.006  -0.000   0.032   0.027  -0.004  -0.030  -0.029   0.005   0.001   0.001  -0.000  -0.005   0.001   0.001  -0.001
 -0.001   0.005  -0.000   0.027   0.064  -0.024  -0.029  -0.065   0.025   0.001   0.002  -0.001  -0.002   0.003   0.006  -0.006
  0.001  -0.008   0.000  -0.005  -0.024   0.064   0.005   0.025  -0.065  -0.000  -0.001   0.002   0.002  -0.000  -0.001   0.003
 -0.000  -0.075  -0.001  -0.174  -0.028   0.110   0.190   0.031  -0.118  -0.005  -0.002   0.002   1.857  -0.018   0.027  -0.224
 -0.002  -0.213   0.001   0.064   0.088   0.009  -0.070  -0.096  -0.009   0.001   0.003  -0.000  -0.018   1.985  -0.007  -0.032
 -0.000  -0.047   0.001   0.009   0.179   0.005  -0.010  -0.196  -0.005   0.001   0.006  -0.001   0.027  -0.007   1.999   0.065
  0.001  -0.033  -0.001  -0.006  -0.177   0.167   0.008   0.194  -0.180  -0.001  -0.006   0.003  -0.224  -0.032   0.065   1.671
 -0.001  -0.066   0.001  -0.084  -0.042  -0.112   0.091   0.046   0.122  -0.002  -0.002  -0.003   0.034   0.001  -0.007   0.067
 -0.001  -0.016   0.000   0.064   0.039   0.073  -0.070  -0.042  -0.080   0.002   0.001   0.002  -0.024  -0.007  -0.001   0.026
 -0.002   0.087   0.000  -0.016  -0.039   0.033   0.017   0.043  -0.035  -0.000  -0.001   0.001  -0.006  -0.036   0.003  -0.007
 -0.000   0.030   0.000  -0.041  -0.094   0.006   0.044   0.102  -0.006  -0.001  -0.003   0.000  -0.001   0.003  -0.042  -0.015
  0.000  -0.068  -0.000   0.040   0.068   0.093  -0.043  -0.073  -0.102   0.001   0.002   0.003   0.025  -0.007  -0.015  -0.002
 -0.001   0.040   0.000   0.036   0.048  -0.000  -0.039  -0.053   0.000   0.001   0.001  -0.000  -0.004   0.006   0.004  -0.013
 -0.000  -0.002  -0.000   0.008   0.005   0.008  -0.008  -0.006  -0.009   0.000   0.000   0.000   0.005  -0.001  -0.000   0.003
  0.000   0.010   0.000  -0.002  -0.005   0.005   0.002   0.005  -0.006  -0.000  -0.000   0.000  -0.001   0.004   0.001  -0.001
  0.000   0.004   0.000  -0.005  -0.011   0.001   0.006   0.012  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.004  -0.002
 -0.000  -0.007  -0.000   0.006   0.010   0.010  -0.006  -0.010  -0.011   0.000   0.000   0.000   0.003  -0.001  -0.002   0.009
  0.000   0.004   0.000   0.004   0.005   0.001  -0.004  -0.006  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.002
  0.001  -0.021  -0.000  -0.039  -0.040  -0.000   0.032   0.041  -0.001  -0.001  -0.001   0.000   0.005  -0.004   0.001  -0.001
  0.001  -0.016  -0.000   0.020   0.045  -0.100  -0.018  -0.051   0.092   0.000   0.001  -0.002  -0.010   0.005   0.000  -0.010
 -0.001   0.016   0.000  -0.037  -0.079   0.024   0.036   0.072  -0.027  -0.001  -0.002   0.001  -0.000  -0.002  -0.003   0.000
 -0.002   0.027   0.000   0.034   0.009  -0.002  -0.025  -0.010  -0.001   0.001   0.000  -0.000  -0.003   0.006  -0.006  -0.004
  0.001  -0.008  -0.000   0.027   0.077  -0.054  -0.029  -0.076   0.055   0.001   0.002  -0.001   0.002  -0.000   0.010  -0.005
  0.001  -0.025  -0.000   0.005  -0.043   0.029   0.004   0.037  -0.026  -0.000  -0.001   0.001  -0.001   0.002  -0.001   0.008
 -0.001   0.010   0.000   0.001  -0.000  -0.010   0.002   0.001   0.006  -0.000  -0.000  -0.000   0.004  -0.002   0.001  -0.001
  0.000  -0.001  -0.000  -0.005  -0.003  -0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.011  -0.001  -0.003   0.006   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 -0.000   0.001   0.000  -0.003  -0.010   0.002   0.002   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.001   0.000   0.006   0.001  -0.002  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
  0.000  -0.000  -0.000   0.002   0.007  -0.004  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.001   0.000   0.004  -0.006   0.004   0.000   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000
 -0.000   0.001  -0.000   0.002   0.000  -0.003  -0.000  -0.000   0.001   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   0.001  -0.001  -0.002  -0.001   0.002   0.003   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001   0.086  -0.001  -0.057  -0.039  -0.193   0.064   0.044   0.211  -0.002  -0.001  -0.006   0.121   0.035  -0.024   0.178
  0.001  -0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.001  -0.057  -0.000   0.008  -0.003   0.060  -0.005   0.005  -0.068   0.001   0.000   0.002  -0.048  -0.017   0.025  -0.054
 -0.002  -0.039  -0.000  -0.003  -0.002   0.030   0.004   0.010  -0.038   0.001   0.001   0.000  -0.015  -0.009  -0.002  -0.016
 -0.001  -0.193   0.001   0.060   0.030   0.356  -0.068  -0.037  -0.378   0.002   0.000   0.013  -0.238  -0.056   0.048  -0.353
  0.002   0.064  -0.000  -0.005   0.004  -0.068   0.001  -0.006   0.076  -0.000  -0.000  -0.002   0.052   0.018  -0.027   0.059
  0.003   0.044  -0.000   0.005   0.010  -0.037  -0.006  -0.019   0.047  -0.000  -0.000  -0.001   0.016   0.010   0.002   0.017
  0.001   0.211  -0.001  -0.068  -0.038  -0.378   0.076   0.047   0.401  -0.002  -0.001  -0.013   0.259   0.061  -0.052   0.384
 -0.000  -0.002   0.000   0.001   0.001   0.002  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.006   0.000   0.002   0.000   0.013  -0.002  -0.001  -0.013   0.000   0.000   0.000  -0.009  -0.002   0.002  -0.013
  0.001   0.121  -0.001  -0.048  -0.015  -0.238   0.052   0.016   0.259  -0.002  -0.000  -0.009   0.146   0.037  -0.027   0.220
  0.000   0.035  -0.000  -0.017  -0.009  -0.056   0.018   0.010   0.061  -0.001  -0.000  -0.002   0.037   0.012  -0.008   0.054
 -0.000  -0.024   0.000   0.025  -0.002   0.048  -0.027   0.002  -0.052   0.001  -0.000   0.002  -0.027  -0.008   0.006  -0.043
  0.001   0.178  -0.001  -0.054  -0.016  -0.353   0.059   0.017   0.384  -0.002  -0.000  -0.013   0.220   0.054  -0.043   0.332
 -0.000  -0.029   0.000   0.008  -0.019   0.054  -0.009   0.021  -0.059   0.000  -0.001   0.002  -0.042  -0.008   0.010  -0.063
 -0.000  -0.015   0.000   0.006   0.003   0.030  -0.007  -0.003  -0.031   0.000   0.000   0.001  -0.027  -0.006   0.002  -0.036
 -0.001  -0.003  -0.000   0.000  -0.001   0.006   0.000   0.001  -0.006   0.000  -0.000   0.000  -0.004  -0.006   0.002  -0.006
 -0.000   0.003  -0.000  -0.002  -0.002  -0.004   0.002   0.002   0.005  -0.000  -0.000  -0.000   0.002   0.003  -0.004   0.009
  0.001  -0.024   0.000   0.010   0.006   0.047  -0.010  -0.006  -0.050   0.000   0.000   0.002  -0.036  -0.008   0.008  -0.059
 -0.001   0.008  -0.000  -0.002  -0.000  -0.013   0.002   0.001   0.014  -0.000   0.000  -0.000   0.008  -0.001  -0.003   0.014
 -0.000  -0.002   0.000   0.000  -0.000   0.002  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.001  -0.001   0.001  -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  -0.001   0.001  -0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.001   0.000
 -0.001  -0.002   0.000   0.000  -0.000   0.003  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.002  -0.001   0.000  -0.002
  0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.002   0.004   0.000  -0.003   0.000  -0.004  -0.000  -0.002   0.006  -0.000   0.000  -0.000   0.005   0.004  -0.003   0.005
  0.002   0.005   0.000   0.001  -0.002  -0.009   0.003   0.003   0.007  -0.000  -0.000  -0.000   0.013   0.004  -0.001   0.014
 -0.000  -0.001  -0.000  -0.001  -0.001   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.002   0.002   0.003  -0.001
 -0.002  -0.002  -0.000   0.001  -0.000  -0.001   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.003  -0.003   0.003  -0.003
 -0.000  -0.001   0.000  -0.001   0.002   0.002   0.001   0.003  -0.004  -0.000  -0.000   0.000  -0.003   0.001   0.001   0.006
  0.002   0.002   0.000   0.002  -0.001   0.002  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.001  -0.000  -0.001   0.000  -0.003   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.005  -0.001   0.002   0.001
  0.001  -0.000   0.000  -0.002  -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  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001   0.000
 -0.001   0.000  -0.000   0.002   0.002  -0.001   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   0.002  -0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.001  -0.000   0.000  -0.000  -0.003   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   0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0080: real time      0.0080
    FORNL :  cpu time      0.2738: real time      0.2745
    STRESS:  cpu time      2.8124: real time      2.8199
    FORCOR:  cpu time      0.4977: real time      0.4989
    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  1008.04752  1008.04752  1008.04752
  Ewald    -802.76873 -1964.63276 -4079.72115 -1954.87941   -38.77738 -3545.63021
  Hartree 22212.23386 21363.10891 19275.21112 -1841.05001  -159.97076 -3256.02528
  E(xc)   -4573.23986 -4572.89618 -4572.63925    -0.53157    -0.17512    -0.28170
  Local  -36818.22058-34812.81501-30582.69089  3820.43422   213.58043  6795.81973
  n-local   475.58246   454.29864   453.58128     0.55141     5.42863    -0.96812
  augment  3751.36293  3755.38312  3750.42413    -4.27526    -6.34565     3.00001
  Kinetic 14744.36640 14766.69113 14746.84456   -19.93083   -13.79034     5.31348
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.63600    -2.81463    -0.94269     0.31856    -0.05020     1.22791
  in kB      -1.85988    -1.98591    -0.66513     0.22477    -0.03542     0.86637
  external pressure =       -1.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2270.76
      direct lattice vectors                 reciprocal lattice vectors
    13.818898957  0.077944094  0.129922158     0.072134226  0.041925567 -0.000642113
    -6.839490954 11.766544131 -0.065943669    -0.000478814  0.084709011  0.000108630
     0.133854976 -0.017095483 13.920904147    -0.000675488  0.000009982  0.071840922

  length of vectors
    13.819729500 13.610089855 13.921558163     0.083435676  0.084710434  0.071844098


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.754E+03 -.284E+03 -.129E+03   0.756E+03 0.279E+03 0.126E+03   -.119E+01 0.484E+01 0.363E+01
   0.201E+03 -.537E+02 0.285E+03   -.200E+03 0.581E+02 -.279E+03   -.154E+01 -.430E+01 -.612E+01
   -.328E+02 -.311E+03 -.219E+03   0.352E+02 0.320E+03 0.226E+03   -.193E+01 -.900E+01 -.668E+01
   -.317E+03 0.204E+03 0.567E+03   0.328E+03 -.210E+03 -.587E+03   -.108E+02 0.532E+01 0.209E+02
   0.213E+03 0.219E+03 -.169E+03   -.214E+03 -.218E+03 0.169E+03   0.737E+00 -.928E+00 -.560E+00
   -.237E+02 -.256E+03 -.276E+03   0.211E+02 0.256E+03 0.277E+03   0.260E+01 -.171E-01 -.602E+00
   0.275E+03 0.898E+02 -.149E+03   -.266E+03 -.988E+02 0.145E+03   -.857E+01 0.894E+01 0.376E+01
   0.486E+02 0.234E+03 0.401E+03   -.579E+02 -.227E+03 -.395E+03   0.933E+01 -.658E+01 -.604E+01
   -.465E+02 0.337E+03 0.236E+03   0.462E+02 -.337E+03 -.234E+03   0.376E+00 -.917E-01 -.165E+01
   -.196E+03 -.174E+03 0.140E+03   0.196E+03 0.165E+03 -.142E+03   0.459E+00 0.869E+01 0.148E+01
   -.375E+01 0.273E+03 0.235E+03   0.122E+02 -.278E+03 -.233E+03   -.844E+01 0.533E+01 -.305E+01
   -.288E+03 0.448E+02 -.284E+03   0.287E+03 -.487E+02 0.277E+03   0.109E+01 0.390E+01 0.729E+01
   -.236E+02 -.258E+03 -.168E+03   0.193E+02 0.255E+03 0.171E+03   0.418E+01 0.291E+01 -.317E+01
   -.388E+02 0.222E+03 0.234E+03   0.357E+02 -.221E+03 -.233E+03   0.328E+01 -.152E+01 -.119E+01
   -.200E+03 -.289E+03 0.213E+03   0.200E+03 0.285E+03 -.215E+03   0.562E+00 0.415E+01 0.224E+01
   0.741E+02 0.222E+03 0.315E+03   -.721E+02 -.226E+03 -.316E+03   -.207E+01 0.394E+01 0.151E+00
   -.208E+03 0.833E+02 -.211E+03   0.207E+03 -.820E+02 0.214E+03   0.727E+00 -.973E+00 -.251E+01
   -.233E+03 -.718E+02 -.302E+03   0.231E+03 0.719E+02 0.297E+03   0.152E+01 -.113E+00 0.523E+01
   0.356E+03 -.592E+02 0.222E+03   -.357E+03 0.627E+02 -.212E+03   0.151E+01 -.345E+01 -.104E+02
   0.205E+03 -.279E+02 0.135E+03   -.204E+03 0.328E+02 -.139E+03   -.842E+00 -.501E+01 0.479E+01
   -.149E+01 -.263E+03 -.172E+03   -.905E+01 0.262E+03 0.179E+03   0.102E+02 0.160E+01 -.687E+01
   0.166E+03 0.199E+03 -.173E+03   -.169E+03 -.191E+03 0.176E+03   0.302E+01 -.847E+01 -.331E+01
   0.391E+01 -.268E+03 -.284E+03   -.943E+00 0.267E+03 0.279E+03   -.293E+01 0.174E+00 0.493E+01
   0.119E+03 0.213E+02 -.654E+02   -.119E+03 -.164E+02 0.651E+02   -.198E+00 -.493E+01 0.403E+00
   0.115E+03 0.695E+02 -.900E+02   -.114E+03 -.726E+02 0.878E+02   -.727E+00 0.326E+01 0.232E+01
   -.108E+03 -.114E+03 -.929E+02   0.103E+03 0.121E+03 0.976E+02   0.453E+01 -.743E+01 -.490E+01
   0.900E+02 -.801E+02 0.109E+03   -.903E+02 0.799E+02 -.106E+03   0.325E+00 0.252E+00 -.305E+01
   0.990E+02 -.776E+02 0.117E+03   -.985E+02 0.784E+02 -.121E+03   -.443E+00 -.537E+00 0.411E+01
   -.502E+02 0.673E+02 -.134E+03   0.519E+02 -.665E+02 0.133E+03   -.176E+01 -.116E+01 0.158E+01
   -.116E+03 0.724E+02 -.103E+03   0.117E+03 -.700E+02 0.101E+03   -.455E+00 -.251E+01 0.164E+01
   -.610E+02 0.910E+02 -.114E+03   0.609E+02 -.919E+02 0.112E+03   -.119E+00 0.920E+00 0.189E+01
   0.115E+03 0.143E+03 0.715E+02   -.116E+03 -.137E+03 -.715E+02   0.134E+01 -.602E+01 0.813E-01
   -.480E+02 -.297E+02 -.293E+02   0.441E+02 0.283E+02 0.336E+02   0.380E+01 0.895E+00 -.565E+01
   -.136E+03 -.351E+02 0.764E+02   0.141E+03 0.335E+02 -.757E+02   -.547E+01 0.161E+01 -.788E+00
   -.114E+03 -.491E+02 0.767E+02   0.114E+03 0.509E+02 -.777E+02   -.785E+00 -.173E+01 0.102E+01
   0.557E+02 -.698E+02 0.111E+03   -.548E+02 0.643E+02 -.116E+03   -.527E+00 0.554E+01 0.612E+01
   0.883E+02 0.539E+02 -.184E+02   -.860E+02 -.546E+02 0.220E+02   -.183E+01 0.125E+00 -.370E+01
   -.119E+03 0.201E+03 -.146E+03   0.154E+03 -.203E+03 0.151E+03   -.355E+02 0.216E+01 -.526E+01
   -.191E+03 0.226E+03 -.101E+03   0.207E+03 -.243E+03 0.968E+02   -.166E+02 0.165E+02 0.417E+01
   0.770E+02 -.141E+03 -.289E+03   -.574E+02 0.149E+03 0.314E+03   -.198E+02 -.832E+01 -.243E+02
   -.868E+02 -.145E+03 0.335E+03   0.109E+03 0.140E+03 -.358E+03   -.225E+02 0.473E+01 0.231E+02
   0.298E+03 -.198E+02 0.359E+03   -.293E+03 0.526E+02 -.388E+03   -.432E+01 -.327E+02 0.285E+02
   0.477E+02 -.133E+03 -.354E+03   -.281E+02 0.145E+03 0.381E+03   -.198E+02 -.114E+02 -.273E+02
   -.122E+03 -.115E+03 0.273E+03   0.152E+03 0.955E+02 -.283E+03   -.304E+02 0.196E+02 0.104E+02
   -.118E+03 -.212E+03 -.229E+03   0.131E+03 0.228E+03 0.235E+03   -.132E+02 -.158E+02 -.663E+01
   0.182E+03 -.208E+03 0.135E+03   -.200E+03 0.224E+03 -.134E+03   0.180E+02 -.160E+02 -.675E+00
   0.142E+03 -.234E+03 0.649E+02   -.153E+03 0.252E+03 -.560E+02   0.111E+02 -.182E+02 -.896E+01
   -.261E+03 -.484E+02 -.114E+03   0.281E+03 0.371E+02 0.111E+03   -.204E+02 0.115E+02 0.317E+01
   -.618E+02 -.160E+03 0.345E+03   0.847E+02 0.152E+03 -.369E+03   -.230E+02 0.825E+01 0.240E+02
   0.978E+02 0.110E+03 -.338E+03   -.114E+03 -.968E+02 0.365E+03   0.164E+02 -.125E+02 -.271E+02
   0.188E+02 0.154E+03 0.168E+03   -.487E+02 -.169E+03 -.180E+03   0.304E+02 0.150E+02 0.122E+02
   0.500E+02 0.129E+03 -.347E+03   -.714E+02 -.123E+03 0.373E+03   0.216E+02 -.600E+01 -.262E+02
   -.195E+03 0.161E+03 0.291E+03   0.191E+03 -.175E+03 -.312E+03   0.361E+01 0.148E+02 0.214E+02
   0.999E+02 0.139E+03 -.309E+03   -.122E+03 -.130E+03 0.329E+03   0.224E+02 -.914E+01 -.193E+02
   -.657E+02 0.161E+03 0.308E+03   0.457E+02 -.173E+03 -.333E+03   0.202E+02 0.124E+02 0.247E+02
   0.202E+02 -.267E+03 0.907E+01   -.325E+02 0.275E+03 -.579E+01   0.120E+02 -.799E+01 -.311E+01
   -.936E+02 -.171E+03 -.182E+03   0.927E+02 0.176E+03 0.195E+03   0.899E+00 -.528E+01 -.132E+02
   0.392E+03 -.470E+02 0.215E+03   -.422E+03 0.328E+02 -.226E+03   0.300E+02 0.140E+02 0.105E+02
   -.127E+03 0.353E+03 -.202E+02   0.152E+03 -.370E+03 0.341E+02   -.259E+02 0.163E+02 -.140E+02
   -.485E+02 -.106E+03 -.218E+03   0.489E+02 0.106E+03 0.218E+03   -.404E+00 0.157E+00 -.248E+00
   0.337E+03 0.770E+02 0.147E+03   -.359E+03 -.105E+03 -.150E+03   0.212E+02 0.278E+02 0.294E+01
   -.198E+03 0.262E+03 0.105E+03   0.233E+03 -.271E+03 -.110E+03   -.351E+02 0.896E+01 0.491E+01
   0.427E+03 0.265E+02 -.121E+03   -.450E+03 -.276E+02 0.133E+03   0.230E+02 0.151E+01 -.125E+02
   0.109E+01 0.383E+03 -.124E+03   0.168E+02 -.399E+03 0.148E+03   -.179E+02 0.160E+02 -.248E+02
   0.694E+02 -.362E+03 0.581E+02   -.915E+02 0.377E+03 -.767E+02   0.220E+02 -.151E+02 0.188E+02
   -.374E+03 0.811E+02 -.115E+02   0.400E+03 -.660E+02 -.270E+01   -.252E+02 -.152E+02 0.142E+02
   0.150E+03 -.346E+03 -.510E+00   -.180E+03 0.362E+03 -.105E+02   0.305E+02 -.159E+02 0.112E+02
   0.578E+02 -.347E+03 0.102E+03   -.833E+02 0.362E+03 -.125E+03   0.254E+02 -.155E+02 0.220E+02
   -.313E+03 -.937E+02 -.220E+03   0.331E+03 0.125E+03 0.229E+03   -.189E+02 -.312E+02 -.869E+01
   -.236E+03 -.843E+02 -.163E+03   0.247E+03 0.104E+03 0.157E+03   -.104E+02 -.196E+02 0.613E+01
   0.317E+03 0.338E+03 -.194E+03   -.323E+03 -.370E+03 0.206E+03   0.496E+01 0.317E+02 -.121E+02
   0.604E+02 0.201E+03 0.114E+03   -.594E+02 -.206E+03 -.123E+03   -.951E+00 0.463E+01 0.887E+01
   0.470E+02 0.126E+03 0.219E+03   -.658E+02 -.115E+03 -.220E+03   0.185E+02 -.107E+02 0.624E+00
   -.964E+02 -.246E+03 -.403E+03   0.106E+03 0.255E+03 0.424E+03   -.991E+01 -.909E+01 -.216E+02
   -.741E+02 -.303E+03 -.353E+03   0.767E+02 0.317E+03 0.370E+03   -.239E+01 -.148E+02 -.169E+02
   0.187E+03 0.138E+03 -.316E+03   -.214E+03 -.123E+03 0.341E+03   0.274E+02 -.150E+02 -.247E+02
   0.124E+02 0.208E+03 0.318E+03   -.340E+02 -.220E+03 -.342E+03   0.212E+02 0.115E+02 0.241E+02
   -.394E+02 0.145E+03 0.748E+02   0.526E+02 -.187E+03 -.775E+02   -.132E+02 0.428E+02 0.257E+01
   0.895E+02 0.245E+03 -.371E+03   -.102E+03 -.245E+03 0.404E+03   0.127E+02 0.893E-01 -.328E+02
   0.464E+02 0.328E+03 0.358E+03   -.502E+02 -.342E+03 -.375E+03   0.380E+01 0.146E+02 0.172E+02
   0.236E+03 -.133E+02 -.232E+03   -.243E+03 -.956E+01 0.258E+03   0.680E+01 0.233E+02 -.258E+02
   -.148E+03 -.116E+03 0.317E+03   0.169E+03 0.939E+02 -.339E+03   -.202E+02 0.222E+02 0.218E+02
   -.152E+03 -.166E+03 0.368E+03   0.171E+03 0.157E+03 -.398E+03   -.197E+02 0.898E+01 0.301E+02
   -.335E+02 -.162E+03 -.362E+03   0.530E+02 0.166E+03 0.387E+03   -.195E+02 -.380E+01 -.253E+02
   0.124E+03 0.258E+03 0.501E+03   -.134E+03 -.272E+03 -.527E+03   0.979E+01 0.133E+02 0.255E+02
   0.238E+03 -.312E+02 0.295E+03   -.236E+03 0.543E+02 -.311E+03   -.189E+01 -.231E+02 0.162E+02
   -.136E+03 0.273E+02 -.375E+03   0.132E+03 -.463E+02 0.400E+03   0.353E+01 0.191E+02 -.245E+02
   0.223E+03 -.314E+02 0.233E+03   -.220E+03 0.577E+02 -.237E+03   -.313E+01 -.267E+02 0.370E+01
   0.176E+03 0.894E+02 0.323E+03   -.174E+03 -.773E+02 -.340E+03   -.286E+01 -.121E+02 0.167E+02
   -.183E+03 0.290E+02 -.313E+03   0.176E+03 -.541E+02 0.328E+03   0.713E+01 0.253E+02 -.149E+02
   -.309E+03 0.469E+02 -.276E+03   0.314E+03 -.710E+02 0.287E+03   -.467E+01 0.243E+02 -.105E+02
   0.161E+03 -.387E+03 -.323E+01   -.167E+03 0.407E+03 0.666E+01   0.701E+01 -.205E+02 -.368E+01
   0.203E+03 -.440E+03 0.450E+02   -.209E+03 0.465E+03 -.474E+02   0.610E+01 -.250E+02 0.220E+01
   0.802E+02 0.177E+03 -.456E+02   -.755E+02 -.181E+03 0.230E+02   -.490E+01 0.439E+01 0.225E+02
   0.207E+02 -.163E+03 -.152E+03   -.335E+02 0.176E+03 0.123E+03   0.127E+02 -.129E+02 0.281E+02
   0.902E+02 0.113E+03 -.509E+02   -.867E+02 -.105E+03 0.247E+02   -.353E+01 -.833E+01 0.264E+02
   0.324E+03 0.312E+03 0.961E+02   -.342E+03 -.324E+03 -.108E+03   0.180E+02 0.119E+02 0.118E+02
   -.320E+03 -.656E+02 -.466E+02   0.342E+03 0.768E+02 0.235E+02   -.217E+02 -.112E+02 0.233E+02
   -.359E+03 -.123E+03 -.267E+02   0.376E+03 0.137E+03 0.247E+01   -.171E+02 -.149E+02 0.244E+02
   -.389E+01 -.308E+03 -.772E+02   0.177E+01 0.331E+03 0.580E+02   0.213E+01 -.224E+02 0.193E+02
   0.305E+03 0.841E+02 0.360E+02   -.320E+03 -.975E+02 -.985E+01   0.150E+02 0.133E+02 -.262E+02
   -.206E+02 0.195E+03 0.210E+02   0.214E+02 -.195E+03 0.260E+01   -.742E+00 -.728E-01 -.234E+02
   0.359E+03 0.126E+03 0.150E+03   -.379E+03 -.143E+03 -.143E+03   0.204E+02 0.175E+02 -.652E+01
   0.306E+03 -.119E+02 0.586E+02   -.337E+03 0.955E+01 -.635E+02   0.308E+02 0.231E+01 0.450E+01
   -.267E+03 0.457E+03 -.976E+02   0.278E+03 -.480E+03 0.106E+03   -.111E+02 0.238E+02 -.825E+01
   -.939E+02 0.389E+03 0.279E+02   0.982E+02 -.412E+03 -.224E+02   -.437E+01 0.232E+02 -.587E+01
   -.226E+03 -.224E+03 0.322E+02   0.249E+03 0.236E+03 -.488E+01   -.224E+02 -.122E+02 -.267E+02
   -.180E+03 -.246E+03 0.545E+02   0.184E+03 0.261E+03 -.311E+02   -.369E+01 -.145E+02 -.234E+02
   -.592E+02 -.119E+03 0.622E+02   0.562E+02 0.109E+03 -.431E+02   0.288E+01 0.935E+01 -.194E+02
 -----------------------------------------------------------------------------------------------
   -.114E+02 -.218E+02 -.720E+00   -.647E-12 -.441E-12 0.110E-11   0.113E+02 0.218E+02 0.109E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.86428      7.25497      7.93845         0.112199     -0.159100     -0.140419
     -1.20007      2.69770     12.27698        -0.009151      0.127564      0.124208
     12.20595      2.84654      1.56120         0.424172     -0.093339      0.150053
      2.75194     10.15244      5.41855         0.307348     -0.046091      0.532821
      4.01958      3.79605      6.27856        -0.086637     -0.137323     -0.247265
     -1.25994     10.52874     10.81348         0.012922      0.465115      0.356181
      5.12246      9.24179      1.60477         0.054913     -0.016816      0.005780
      8.30390      1.40154      3.05465        -0.008903      0.005544      0.147616
      8.66123      9.03296     12.70263         0.030803     -0.073818     -0.239480
     -3.70981     11.60095     12.65561         0.318966     -0.006657     -0.058861
      5.58792      8.97254     12.46550        -0.025487      0.048607     -0.214201
      8.31469      9.21656      1.73248         0.047861     -0.084043     -0.118519
      1.46076      2.75053      1.69479        -0.081823     -0.007532     -0.059960
     -1.25254      5.22932      7.56469         0.132977     -0.018753     -0.144761
      9.75629      4.14595      3.26003         0.129352      0.030254     -0.137451
      5.36778      1.42758      3.00533        -0.094739     -0.095946      0.109826
      1.75914      5.24855     10.87144         0.023470      0.328022      0.078342
      8.57413      1.32033      6.00575        -0.047004      0.038034      0.184325
     -1.49650     10.54580      7.82689         0.121930      0.107998      0.056577
      5.21893      6.86834      3.43336         0.116059     -0.171646      0.112403
      1.83846     10.60130     10.85188        -0.381542     -0.132184     -0.011450
     -2.70665      7.86974     10.70979        -0.219317     -0.028927      0.041683
      8.48768      6.42345      6.49209         0.032537     -0.118435     -0.003374
     -1.29616      5.19723     10.78974         0.125336      0.222611      0.040214
      5.61810      1.34681      6.23496         0.342881     -0.010627     -0.047456
      5.41657      6.55333      6.58680        -0.061340     -0.288865     -0.131610
     -2.91206      7.75956      7.57167         0.019433      0.064771     -0.049577
      3.73828      4.01417      3.25225         0.046916      0.308340     -0.481477
      3.22823      7.93117     10.89818         0.050995     -0.209503      0.092565
     10.22648      3.96038      6.32119        -0.120781     -0.011951      0.061398
      2.96834      0.07893      1.88075        -0.190125      0.002082     -0.118165
      1.79941      5.17703      7.61695         0.689440     -0.297362      0.161362
      1.67866     10.30894      7.70602        -0.240137     -0.434038     -1.195096
      1.85559      2.63136     12.40595        -0.179728     -0.076765     -0.102242
      8.22475      6.65995      3.29300        -0.113294      0.108424      0.049774
     11.08109      0.07288     12.29167         0.381361     -0.277438      0.400209
     10.72267      0.25773      1.39106         0.511830     -0.574869      0.120370
     11.94583      1.15982      1.52540        -0.022180      0.008503     -0.036569
     -1.34368      8.92140     10.60994        -0.023532     -0.254286     -0.054657
      0.10354      5.36609     11.36899        -0.235040      0.021210      0.251980
     -1.83915      6.78023      7.03419        -0.063048     -0.136826     -0.015975
      2.44803      6.39814      7.00854        -0.017787      0.155370     -0.266219
      7.04028      1.58950      6.78474        -0.250506      0.004723     -0.088526
      5.20911     10.71567     12.06168        -0.225478      0.308747      0.040777
      6.63552      9.67590      1.83797        -0.214894      0.000489      0.022441
     -5.07490     10.58415     12.66356        -0.043288     -0.056363      0.036032
      8.52792      2.93675      3.41813        -0.139610     -0.021426     -0.035007
      5.12512      4.96855      6.36261         0.022190      0.129555      0.085587
      4.73199      3.03674      2.63767        -0.054732      0.006387      0.010672
      2.43292      9.09279     11.49674        -0.183178      0.318695      0.062969
      0.21942     10.06654      7.49044         0.338331      0.141226      0.205137
      9.17909      4.87358      6.98532         0.058741     -0.067840     -0.087964
      0.34945      2.39722     11.94117         0.017103     -0.027660      0.048338
      1.97053      1.19892      2.25131         0.095710     -0.131489     -0.015950
      6.78451      6.45532      2.78397         0.125494     -0.017555      0.153024
     10.99447      3.51390      2.26467        -0.366119      0.215574      0.170516
     -2.28841     11.08817     11.89064        -0.032822     -0.049268     -0.040396
     -1.82039      3.79240     11.25218        -0.001136     -0.233025      0.053045
     11.55499      4.03629      7.07254        -0.032041     -0.038879      0.014544
      6.70951      3.04278      9.83990        -0.009832     -0.017864     -0.035121
     -1.75408     11.77015      6.58222        -0.077161     -0.061223     -0.119859
      4.69131      8.04018     11.26875         0.101689     -0.029577      0.269398
      4.53154      8.23518      2.70993        -0.031535      0.364267     -0.246224
      4.18232      0.19461      2.81398         0.060236      0.066234      0.054364
     -4.21455      7.60675      6.77491        -0.049566     -0.139823      0.068851
      2.36284      3.81174     11.59973         0.222420     -0.010680     -0.008946
      2.39753      3.96771      2.54639         0.238984     -0.000525      0.207552
      9.86126      0.04937     11.42938        -0.260880      0.025315     -0.206147
      8.66982      8.08600      3.05741         0.033940     -0.090989      0.063935
      2.20946     11.43978      6.63036         0.080099     -0.288186      0.236587
      2.71699      3.93590      7.21988        -0.487166      0.308828      0.159984
     -4.06402      8.38117     11.54954         0.057278      0.028578      0.048748
      9.49683      0.87299      2.00213        -0.299406      0.079374      0.060014
     -0.19076      2.98603      2.07128        -0.055667     -0.032826     -0.024652
      0.25031     10.95285     11.25272         0.228230     -0.096289     -0.239052
     -2.24905      6.23291     11.29924         0.106518      0.069953     -0.102498
      0.41671      4.94188      7.06539        -0.449864     -0.088551     -0.288132
      2.45974      9.19737      6.86073         0.046089      0.521840     -0.167344
      4.69407      2.43399      6.86028        -0.042536      0.196709     -0.003518
      7.19707      8.63187     12.15688         0.006391      0.043105      0.049014
      4.16338     10.66031      1.91831        -0.118350      0.396759     -0.139690
      2.61969      1.40799     12.03121         0.084429     -0.152219      0.064636
      9.15035      5.64740      2.62128         0.001364     -0.020795     -0.010344
      6.84579      6.60139      7.14279         0.085305      0.020341     -0.003434
      6.91242      1.07332      2.36110         0.266043      0.050835      0.021444
     -2.40679      9.17527      7.32569        -0.094312      0.062423      0.013262
      2.65575      6.60918     11.41759         0.065183      0.046534      0.058325
      4.25395      5.43195      3.25868        -0.196734     -0.354095      0.090790
     11.78401      1.41659     12.06139         0.070747      0.075321     -0.007593
     -4.51729     10.50622      2.05671         0.067227      0.117065     -0.005212
      9.74431      2.49454      6.43172         0.079171      0.147926     -0.045204
     -1.46495      3.14408     13.77222         0.024547     -0.008644     -0.250349
     -1.54870     11.22624      9.36246        -0.108835     -0.049987     -0.125124
     -1.19090      5.12126      9.28345        -0.197596      0.000509     -0.107934
      3.09156      8.01788      9.38372        -0.174458      0.150162     -0.335771
      5.63085      1.56071      4.74435         0.024832     -0.050633      0.164331
      4.75560      8.84011      0.10853        -0.030207      0.012619      0.115717
      3.45240      0.29861      0.45337        -0.090830      0.010542      0.122114
     10.44904      4.36201      4.87167        -0.031657     -0.026055      0.121682
      5.31402      7.17179      5.19003         0.011697      0.076505      0.010009
     -3.17317      7.46987      9.03139        -0.044007     -0.041832      0.055465
      1.80682      5.19095      9.12876         0.030446     -0.104352      0.273506
      3.49889      3.57940      4.75085         0.025061      0.017179      0.296968
     10.49465      0.11949     13.78936         0.039368     -0.055139     -0.381345
      8.74905      8.45225      0.26933         0.002571      0.075819      0.120989
      8.58284      0.58141      4.44781        -0.048170     -0.055322     -0.374500
      2.18318     10.64070      9.04910         0.074821      0.133423      0.660469
      1.84241      2.96171     13.88453        -0.049758     -0.053352      0.135526
      8.23917      6.35976      4.80031        -0.112028     -0.030410     -0.153832
 -----------------------------------------------------------------------------------
    total drift:                               -0.087751      0.028440      0.367502


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -995.95280588 eV

  energy  without entropy=     -995.95174202  energy(sigma->0) =     -995.95227395
 
 d Force =-0.1451166E-01[-0.448E-01, 0.158E-01]  d Energy =-0.2588775E-01 0.114E-01
 d Force = 0.2485474E+02[ 0.265E+02, 0.232E+02]  d Ewald  = 0.2577403E+02-0.919E+00


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


    POTLOK:  cpu time      2.2982: real time      2.3041


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


 stress matrix after NEB project (eV)
     -2.63600      0.31773      1.22791
      0.31856     -2.81463     -0.05271
      1.22627     -0.05020     -0.94269
  FORCES: max atom, RMS     1.293951    0.322577
  FORCE total and by dimension    3.367807    1.195096
  Stress total and by dimension    4.356436    2.814630


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


    WAVPRE:  cpu time      0.0192: real time      0.0197
    FEWALD:  cpu time      0.0027: real time      0.0027
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44272.80 KBytes
  max/ min on nodes  :       1632.95        991.90

    ORTHCH:  cpu time      0.1717: real time      0.1721
    POTLOK:  cpu time      2.2820: real time      2.2878
    EDDIAG:  cpu time      0.5133: real time      0.5148
     LOOP+:  cpu time    213.6898: real time    214.2767


--------------------------------------- Ionic step       13  -------------------------------------------




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


    TRIAL :  cpu time      2.7042: real time      2.7113
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7123: real time      2.7194

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.4650054E+00  (-0.1177027E+02)
 number of electron     771.0000080 magnetization       2.9958259
 augmentation part      163.7891785 magnetization       0.8967774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.45389220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.84148771
  PAW double counting   =     84231.07283760   -91666.16371152
  entropy T*S    EENTRO =        -0.00090514
  eigenvalues    EBANDS =    -21652.01508700
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.48779485 eV

  energy without entropy =     -995.48688971  energy(sigma->0) =     -995.48734228


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




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


    TRIAL :  cpu time      3.3225: real time      3.3317
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3245: real time      3.3340

 eigenvalue-minimisations  :  3550
 total energy-change (2. order) :-0.3915512E+00  (-0.3915426E+00)
 number of electron     771.0000080 magnetization       2.9958259
 augmentation part      163.7891785 magnetization       0.8967774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.45389220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.84148771
  PAW double counting   =     84231.07283760   -91666.16371152
  entropy T*S    EENTRO =        -0.00092062
  eigenvalues    EBANDS =    -21652.40662269
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.87934601 eV

  energy without entropy =     -995.87842540  energy(sigma->0) =     -995.87888571


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




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


    TRIAL :  cpu time      3.4051: real time      3.4141
    CORREC:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.4080: real time      3.4172

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.1236217E+00  (-0.1236217E+00)
 number of electron     771.0000080 magnetization       2.9958259
 augmentation part      163.7891785 magnetization       0.8967774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.45389220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.84148771
  PAW double counting   =     84231.07283760   -91666.16371152
  entropy T*S    EENTRO =        -0.00092094
  eigenvalues    EBANDS =    -21652.53024408
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -996.00296773 eV

  energy without entropy =     -996.00204679  energy(sigma->0) =     -996.00250726


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    TRIAL :  cpu time      3.4344: real time      3.4435
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.4362: real time      3.4454

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.3617483E-02  (-0.3617481E-02)
 number of electron     771.0000080 magnetization       2.9958259
 augmentation part      163.7891785 magnetization       0.8967774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.45389220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.84148771
  PAW double counting   =     84231.07283760   -91666.16371152
  entropy T*S    EENTRO =        -0.00092095
  eigenvalues    EBANDS =    -21652.53386156
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -996.00658521 eV

  energy without entropy =     -996.00566427  energy(sigma->0) =     -996.00612474


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2898: real time      3.2989
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1416: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      3.4334: real time      3.4430

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) :-0.2690695E-03  (-0.2690678E-03)
 number of electron     771.0000060 magnetization       2.9964655
 augmentation part      163.8020666 magnetization       0.8961485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.45389220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.84148771
  PAW double counting   =     84231.07283760   -91666.16371152
  entropy T*S    EENTRO =        -0.00092095
  eigenvalues    EBANDS =    -21652.53413062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -996.00685428 eV

  energy without entropy =     -996.00593333  energy(sigma->0) =     -996.00639381


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4482: real time      0.4493
    SETDIJ:  cpu time      1.7889: real time      1.7935
    TRIAL :  cpu time      1.9067: real time      1.9122
    CORREC:  cpu time      3.2510: real time      3.2647
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.5547: real time      7.5802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5154079E-01  (-0.5408115E-02)
 number of electron     771.0000060 magnetization       2.9955036
 augmentation part      163.8074412 magnetization       0.8953092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62868.61519129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.84885146
  PAW double counting   =     84256.49721429   -91692.02958122
  entropy T*S    EENTRO =        -0.00113682
  eigenvalues    EBANDS =    -21652.88716149
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.95531349 eV

  energy without entropy =     -995.95417667  energy(sigma->0) =     -995.95474508


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5158: real time      0.5173
    SETDIJ:  cpu time      1.7888: real time      1.7935
    TRIAL :  cpu time      1.8476: real time      1.8528
    CORREC:  cpu time      3.1190: real time      3.1273
    CHARGE:  cpu time      0.1702: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time      7.4427: real time      7.4629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5440923E-02  (-0.6680177E-02)
 number of electron     771.0000060 magnetization       2.9942372
 augmentation part      163.7898049 magnetization       0.8937117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62870.94032510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.92867057
  PAW double counting   =     84258.51923559   -91694.85743054
  entropy T*S    EENTRO =        -0.00141060
  eigenvalues    EBANDS =    -21649.84124381
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96075442 eV

  energy without entropy =     -995.95934382  energy(sigma->0) =     -995.96004912


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4736: real time      0.4747
    SETDIJ:  cpu time      1.7951: real time      1.7998
    TRIAL :  cpu time      1.9122: real time      1.9176
    CORREC:  cpu time      3.1991: real time      3.2078
    CHARGE:  cpu time      0.1484: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.5293: real time      7.5499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6624406E-02  (-0.2344383E-02)
 number of electron     771.0000060 magnetization       2.9938561
 augmentation part      163.7971265 magnetization       0.8944429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.22670828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.85050349
  PAW double counting   =     84256.26650801   -91691.03149305
  entropy T*S    EENTRO =        -0.00149171
  eigenvalues    EBANDS =    -21653.05625409
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96737882 eV

  energy without entropy =     -995.96588711  energy(sigma->0) =     -995.96663297


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4620: real time      0.4634
    SETDIJ:  cpu time      1.7781: real time      1.7828
    TRIAL :  cpu time      1.9598: real time      1.9652
    CORREC:  cpu time      3.1958: real time      3.2043
    CHARGE:  cpu time      0.1399: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.5366: real time      7.5572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2368384E-02  (-0.1465519E-02)
 number of electron     771.0000060 magnetization       2.9937897
 augmentation part      163.8013902 magnetization       0.8946971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.70427210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.86940569
  PAW double counting   =     84256.38944747   -91691.63082068
  entropy T*S    EENTRO =        -0.00150643
  eigenvalues    EBANDS =    -21652.12349157
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.96974721 eV

  energy without entropy =     -995.96824078  energy(sigma->0) =     -995.96899399


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4703: real time      0.4714
    SETDIJ:  cpu time      1.7802: real time      1.7849
    TRIAL :  cpu time      1.8794: real time      1.8846
    CORREC:  cpu time      3.2012: real time      3.2097
    CHARGE:  cpu time      0.1392: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.4715: real time      7.4919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1487929E-02  (-0.1299042E-02)
 number of electron     771.0000060 magnetization       2.9940033
 augmentation part      163.8021767 magnetization       0.8943026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.75084034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.87136598
  PAW double counting   =     84256.22251483   -91691.69535707
  entropy T*S    EENTRO =        -0.00146264
  eigenvalues    EBANDS =    -21651.84888780
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97123514 eV

  energy without entropy =     -995.96977250  energy(sigma->0) =     -995.97050382


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5126: real time      0.5138
    SETDIJ:  cpu time      2.0461: real time      2.0514
    TRIAL :  cpu time      1.8646: real time      1.8699
    CORREC:  cpu time      3.1488: real time      3.1573
    CHARGE:  cpu time      0.1418: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.7145: real time      7.7376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1299046E-02  (-0.7534489E-03)
 number of electron     771.0000060 magnetization       2.9942864
 augmentation part      163.8032322 magnetization       0.8939962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.44092390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.85956716
  PAW double counting   =     84255.75243277   -91691.20628097
  entropy T*S    EENTRO =        -0.00140385
  eigenvalues    EBANDS =    -21652.16734231
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97253418 eV

  energy without entropy =     -995.97113033  energy(sigma->0) =     -995.97183226


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4745: real time      0.4759
    SETDIJ:  cpu time      1.7776: real time      1.7823
    TRIAL :  cpu time      1.9062: real time      1.9113
    CORREC:  cpu time      3.1564: real time      3.1651
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.4729: real time      7.4937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7507115E-03  (-0.1325341E-02)
 number of electron     771.0000060 magnetization       2.9951213
 augmentation part      163.7963462 magnetization       0.8939376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.80245935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.87578893
  PAW double counting   =     84256.04746640   -91691.68214931
  entropy T*S    EENTRO =        -0.00122650
  eigenvalues    EBANDS =    -21651.64200341
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97328489 eV

  energy without entropy =     -995.97205839  energy(sigma->0) =     -995.97267164


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




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


    POTLOK:  cpu time      0.4660: real time      0.4671
    SETDIJ:  cpu time      1.7812: real time      1.7859
    TRIAL :  cpu time      1.9458: real time      1.9512
    CORREC:  cpu time      3.2114: real time      3.2201
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.5455: real time      7.5660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1326048E-02  (-0.4423393E-03)
 number of electron     771.0000060 magnetization       2.9953371
 augmentation part      163.7954713 magnetization       0.8944733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.45552643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.87087061
  PAW double counting   =     84255.56028235   -91690.77906214
  entropy T*S    EENTRO =        -0.00118010
  eigenvalues    EBANDS =    -21652.40142453
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97461094 eV

  energy without entropy =     -995.97343084  energy(sigma->0) =     -995.97402089


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




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4507: real time      0.4520
    SETDIJ:  cpu time      1.7687: real time      1.7734
    TRIAL :  cpu time      1.9098: real time      1.9149
    CORREC:  cpu time      3.2633: real time      3.2723
    CHARGE:  cpu time      0.1517: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.5455: real time      7.5661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4399108E-03  (-0.4477394E-03)
 number of electron     771.0000060 magnetization       2.9954515
 augmentation part      163.7969521 magnetization       0.8954371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.44308537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.87272322
  PAW double counting   =     84255.51893188   -91690.69502457
  entropy T*S    EENTRO =        -0.00115604
  eigenvalues    EBANDS =    -21652.45889160
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97505085 eV

  energy without entropy =     -995.97389481  energy(sigma->0) =     -995.97447283


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




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5274: real time      0.5287
    SETDIJ:  cpu time      1.8192: real time      1.8239
    TRIAL :  cpu time      1.8742: real time      1.8794
    CORREC:  cpu time      3.1270: real time      3.1355
    CHARGE:  cpu time      0.1474: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.4961: real time      7.5166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4506577E-03  (-0.3732875E-03)
 number of electron     771.0000060 magnetization       2.9954592
 augmentation part      163.7975477 magnetization       0.8955489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.53214614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.87686229
  PAW double counting   =     84255.60843690   -91690.88804032
  entropy T*S    EENTRO =        -0.00115545
  eigenvalues    EBANDS =    -21652.27093390
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97550151 eV

  energy without entropy =     -995.97434606  energy(sigma->0) =     -995.97492378


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




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4719: real time      0.4733
    SETDIJ:  cpu time      1.7782: real time      1.7828
    TRIAL :  cpu time      1.9274: real time      1.9327
    CORREC:  cpu time      3.1349: real time      3.1433
    CHARGE:  cpu time      0.1431: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.4566: real time      7.4768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3784470E-03  (-0.2339974E-03)
 number of electron     771.0000060 magnetization       2.9953188
 augmentation part      163.7991244 magnetization       0.8948426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.35127877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.86861962
  PAW double counting   =     84255.45132554   -91690.71506168
  entropy T*S    EENTRO =        -0.00118737
  eigenvalues    EBANDS =    -21652.45980490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97587996 eV

  energy without entropy =     -995.97469258  energy(sigma->0) =     -995.97528627


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




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4764: real time      0.4775
    SETDIJ:  cpu time      1.7838: real time      1.7885
    TRIAL :  cpu time      2.0260: real time      2.0316
    CORREC:  cpu time      3.1867: real time      3.1952
    CHARGE:  cpu time      0.1385: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.6125: real time      7.6330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2359789E-03  (-0.2076178E-03)
 number of electron     771.0000060 magnetization       2.9951251
 augmentation part      163.7981805 magnetization       0.8940981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.56164212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.87449196
  PAW double counting   =     84255.73040396   -91691.13404522
  entropy T*S    EENTRO =        -0.00123094
  eigenvalues    EBANDS =    -21652.11561284
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97611594 eV

  energy without entropy =     -995.97488500  energy(sigma->0) =     -995.97550047


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




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4525
    SETDIJ:  cpu time      1.8056: real time      1.8103
    TRIAL :  cpu time      1.9410: real time      1.9465
    CORREC:  cpu time      3.1342: real time      3.1427
    CHARGE:  cpu time      0.1443: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.4773: real time      7.4977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2078078E-03  (-0.1742656E-03)
 number of electron     771.0000060 magnetization       2.9949445
 augmentation part      163.7968510 magnetization       0.8941296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.56129360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.87202151
  PAW double counting   =     84255.78071958   -91691.13594905
  entropy T*S    EENTRO =        -0.00127152
  eigenvalues    EBANDS =    -21652.16206695
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97632374 eV

  energy without entropy =     -995.97505222  energy(sigma->0) =     -995.97568798


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




--------------------------------------- Iteration     13(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5259: real time      0.5274
    SETDIJ:  cpu time      1.7974: real time      1.8019
    TRIAL :  cpu time      1.8639: real time      1.8693
    CORREC:  cpu time      3.1319: real time      3.1402
    CHARGE:  cpu time      0.1481: real time      0.1485
    --------------------------------------------
      LOOP:  cpu time      7.4687: real time      7.4889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1746305E-03  (-0.6971374E-04)
 number of electron     771.0000060 magnetization       2.9949068
 augmentation part      163.7967043 magnetization       0.8944896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.61113626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.87199040
  PAW double counting   =     84255.81768616   -91691.11368386
  entropy T*S    EENTRO =        -0.00128048
  eigenvalues    EBANDS =    -21652.17155899
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97649837 eV

  energy without entropy =     -995.97521790  energy(sigma->0) =     -995.97585813


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




--------------------------------------- Iteration     13(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4779: real time      0.4793
    SETDIJ:  cpu time      1.8200: real time      1.8247
    TRIAL :  cpu time      1.8800: real time      1.8854
    CORREC:  cpu time      3.1830: real time      3.1915
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.5125: real time      7.5328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6916194E-04  (-0.7125767E-04)
 number of electron     771.0000060 magnetization       2.9949745
 augmentation part      163.7960249 magnetization       0.8948324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.70900825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.87526675
  PAW double counting   =     84255.86383030   -91691.17134626
  entropy T*S    EENTRO =        -0.00126679
  eigenvalues    EBANDS =    -21652.06550529
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97656754 eV

  energy without entropy =     -995.97530075  energy(sigma->0) =     -995.97593414


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




--------------------------------------- Iteration     13(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4549: real time      0.4560
    SETDIJ:  cpu time      1.7842: real time      1.7889
    TRIAL :  cpu time      2.0444: real time      2.0501
    CORREC:  cpu time      3.2806: real time      3.2895
    CHARGE:  cpu time      0.1419: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.7069: real time      7.7282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7619380E-04  (-0.6340771E-04)
 number of electron     771.0000060 magnetization       2.9950890
 augmentation part      163.7964979 magnetization       0.8945801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.65813684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.87358762
  PAW double counting   =     84255.68871553   -91690.93568120
  entropy T*S    EENTRO =        -0.00124290
  eigenvalues    EBANDS =    -21652.17533775
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97664373 eV

  energy without entropy =     -995.97540082  energy(sigma->0) =     -995.97602228


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




--------------------------------------- Iteration     13(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4486: real time      0.4496
    SETDIJ:  cpu time      1.7847: real time      1.7893
    TRIAL :  cpu time      2.0107: real time      2.0163
    CORREC:  cpu time      3.2529: real time      3.2624
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.6402: real time      7.6617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5524620E-04  (-0.2209805E-04)
 number of electron     771.0000060 magnetization       2.9951601
 augmentation part      163.7966725 magnetization       0.8943917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.70307063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.87620075
  PAW double counting   =     84255.58011614   -91690.85097174
  entropy T*S    EENTRO =        -0.00122792
  eigenvalues    EBANDS =    -21652.10920628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97669898 eV

  energy without entropy =     -995.97547106  energy(sigma->0) =     -995.97608502


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




--------------------------------------- Iteration     13(  23)  ---------------------------------------


    POTLOK:  cpu time      0.5228: real time      0.5243
    SETDIJ:  cpu time      1.7995: real time      1.8043
    TRIAL :  cpu time      1.8573: real time      1.8625
    CORREC:  cpu time      3.1446: real time      3.1529
    CHARGE:  cpu time      0.1415: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      7.4668: real time      7.4871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2255941E-04  (-0.1870395E-04)
 number of electron     771.0000060 magnetization       2.9952030
 augmentation part      163.7966825 magnetization       0.8943063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.69639239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.87649933
  PAW double counting   =     84255.48802780   -91690.76020119
  entropy T*S    EENTRO =        -0.00121886
  eigenvalues    EBANDS =    -21652.11490286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97672153 eV

  energy without entropy =     -995.97550267  energy(sigma->0) =     -995.97611210


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




--------------------------------------- Iteration     13(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4869: real time      0.4881
    SETDIJ:  cpu time      1.7923: real time      1.7970
    TRIAL :  cpu time      1.9514: real time      1.9569
    CORREC:  cpu time      3.1904: real time      3.1989
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.5624: real time      7.5827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1648390E-04  (-0.1650460E-04)
 number of electron     771.0000060 magnetization       2.9952169
 augmentation part      163.7967790 magnetization       0.8943148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.66929411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.87581106
  PAW double counting   =     84255.41172984   -91690.67472592
  entropy T*S    EENTRO =        -0.00121606
  eigenvalues    EBANDS =    -21652.15051572
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97673802 eV

  energy without entropy =     -995.97552195  energy(sigma->0) =     -995.97612999


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




--------------------------------------- Iteration     13(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4783: real time      0.4797
    SETDIJ:  cpu time      1.7992: real time      1.8042
    TRIAL :  cpu time      1.9597: real time      1.9654
    CORREC:  cpu time      3.2132: real time      3.2217
    CHARGE:  cpu time      0.1399: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.5914: real time      7.6125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1555761E-04  (-0.1895585E-04)
 number of electron     771.0000060 magnetization       2.9951968
 augmentation part      163.7969983 magnetization       0.8944215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.67021902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.87604748
  PAW double counting   =     84255.38633569   -91690.65351862
  entropy T*S    EENTRO =        -0.00122079
  eigenvalues    EBANDS =    -21652.14565874
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97675358 eV

  energy without entropy =     -995.97553278  energy(sigma->0) =     -995.97614318


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




--------------------------------------- Iteration     13(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4676: real time      0.4690
    SETDIJ:  cpu time      1.7897: real time      1.7943
    TRIAL :  cpu time      1.9691: real time      1.9747
    CORREC:  cpu time      3.2508: real time      3.2596
    CHARGE:  cpu time      0.1475: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.6255: real time      7.6467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1949286E-04  (-0.1300520E-04)
 number of electron     771.0000060 magnetization       2.9951769
 augmentation part      163.7968590 magnetization       0.8944781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.70870701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.87764468
  PAW double counting   =     84255.41464366   -91690.70320445
  entropy T*S    EENTRO =        -0.00122532
  eigenvalues    EBANDS =    -21652.08740484
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97677307 eV

  energy without entropy =     -995.97554774  energy(sigma->0) =     -995.97616041


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




--------------------------------------- Iteration     13(  27)  ---------------------------------------


    POTLOK:  cpu time      0.5079: real time      0.5091
    SETDIJ:  cpu time      1.8494: real time      1.8542
    TRIAL :  cpu time      1.8191: real time      1.8243
    CORREC:  cpu time      3.1541: real time      3.1626
    CHARGE:  cpu time      0.1437: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.4752: real time      7.4957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1299288E-04  (-0.8307710E-05)
 number of electron     771.0000060 magnetization       2.9951562
 augmentation part      163.7966138 magnetization       0.8944474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.69524659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.87720623
  PAW double counting   =     84255.40317247   -91690.68204719
  entropy T*S    EENTRO =        -0.00122994
  eigenvalues    EBANDS =    -21652.11012136
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97678606 eV

  energy without entropy =     -995.97555612  energy(sigma->0) =     -995.97617109


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




--------------------------------------- Iteration     13(  28)  ---------------------------------------


    POTLOK:  cpu time      0.5003: real time      0.5018
    SETDIJ:  cpu time      1.8053: real time      1.8101
    TRIAL :  cpu time      1.9424: real time      1.9475
    CORREC:  cpu time      3.1627: real time      3.1715
    EDDIAG:  cpu time      0.5352: real time      0.5365
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      8.0858: real time      8.1076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8008385E-05  (-0.5198116E-05)
 number of electron     771.0000060 magnetization       2.9951320
 augmentation part      163.7966076 magnetization       0.8943755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.11542024
  Ewald energy   TEWEN  =     -6827.16078615
  -Hartree energ DENC   =    -62869.67433951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.87636703
  PAW double counting   =     84255.39510258   -91690.65719128
  entropy T*S    EENTRO =        -0.00123531
  eigenvalues    EBANDS =    -21652.14697865
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97679407 eV

  energy without entropy =     -995.97555876  energy(sigma->0) =     -995.97617641


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


  average scaling for gradient   0.2757


 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 -90.3394       2 -54.0273       3 -52.7163       4 -54.6391       5 -54.3775
       6 -50.7164       7 -51.9325       8 -52.7491       9 -50.1323      10-103.8345
      11-104.3497      12-103.9725      13-105.2721      14-105.8951      15-104.9386
      16-105.4041      17-105.7362      18-106.5062      19-105.3243      20-105.3019
      21-105.5083      22-104.0954      23-105.7232      24 -85.0681      25 -85.5091
      26 -84.8319      27 -84.5067      28 -85.2847      29 -84.3359      30 -84.9657
      31 -84.0045      32 -85.3037      33 -86.4267      34 -84.9856      35 -84.2031
      36 -85.9816      37 -86.3079      38-126.4311      39-122.8766      40-125.2977
      41-124.9329      42-125.1891      43-125.8166      44-125.4813      45-123.3048
      46-122.3871      47-124.1540      48-126.4581      49-125.3083      50-124.8094
      51-126.1816      52-125.1280      53-126.1439      54-124.4778      55-124.5786
      56-124.1212      57-122.5588      58-126.1607      59-125.1857      60-125.6818
      61-125.4676      62-124.4586      63-123.7669      64-124.4846      65-124.8614
      66-125.1851      67-125.1935      68-125.7352      69-124.1696      70-127.6078
      71-126.3571      72-122.3789      73-126.5882      74-124.0705      75-123.1152
      76-124.8142      77-125.6064      78-126.8823      79-126.4937      80-122.4117
      81-126.1228      82-124.6764      83-124.4862      84-125.4580      85-124.1079
      86-124.9033      87-124.9001      88-125.3531      89-126.7624      90-124.1816
      91-125.5888      92-125.5147      93-123.0511      94-125.4019      95-124.7610
      96-125.5542      97-123.4809      98-124.1215      99-124.9776     100-125.4089
     101-124.4492     102-125.6096     103-126.4425     104-127.3078     105-122.1966
     106-124.9116     107-126.4811     108-125.2284     109-124.7727
 
 
 
 E-fermi :  -0.8887     XC(G=0):  -6.7851     alpha+bet : -6.1935

 Fermi energy:        -0.8887256597

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5838      1.00000
      2    -140.3249      1.00000
      3    -139.9738      1.00000
      4    -138.6843      1.00000
      5    -138.6499      1.00000
      6    -137.8678      1.00000
      7    -136.6523      1.00000
      8    -136.0642      1.00000
      9    -118.2803      1.00000
     10    -107.3264      1.00000
     11    -106.7190      1.00000
     12    -106.5606      1.00000
     13    -106.5467      1.00000
     14    -106.3310      1.00000
     15    -106.2256      1.00000
     16    -106.1462      1.00000
     17    -106.1254      1.00000
     18    -106.0980      1.00000
     19    -105.7601      1.00000
     20    -105.1727      1.00000
     21    -104.9191      1.00000
     22    -104.7944      1.00000
     23    -104.6575      1.00000
     24     -94.8741      1.00000
     25     -94.8068      1.00000
     26     -94.7042      1.00000
     27     -94.5483      1.00000
     28     -94.5448      1.00000
     29     -94.5397      1.00000
     30     -94.2168      1.00000
     31     -94.1879      1.00000
     32     -94.1683      1.00000
     33     -92.9659      1.00000
     34     -92.9246      1.00000
     35     -92.8864      1.00000
     36     -92.8604      1.00000
     37     -92.8480      1.00000
     38     -92.8024      1.00000
     39     -92.1635      1.00000
     40     -92.0466      1.00000
     41     -92.0403      1.00000
     42     -90.8784      1.00000
     43     -90.8685      1.00000
     44     -90.8541      1.00000
     45     -90.2862      1.00000
     46     -90.2787      1.00000
     47     -90.2712      1.00000
     48     -74.5566      1.00000
     49     -74.3696      1.00000
     50     -73.4075      1.00000
     51     -67.1217      1.00000
     52     -67.0328      1.00000
     53     -67.0086      1.00000
     54     -66.4724      1.00000
     55     -66.4396      1.00000
     56     -66.4320      1.00000
     57     -66.3110      1.00000
     58     -66.2943      1.00000
     59     -66.2915      1.00000
     60     -66.2815      1.00000
     61     -66.2647      1.00000
     62     -66.2519      1.00000
     63     -66.1128      1.00000
     64     -66.0702      1.00000
     65     -66.0030      1.00000
     66     -65.9927      1.00000
     67     -65.9497      1.00000
     68     -65.9262      1.00000
     69     -65.9084      1.00000
     70     -65.8874      1.00000
     71     -65.8821      1.00000
     72     -65.8617      1.00000
     73     -65.8445      1.00000
     74     -65.8337      1.00000
     75     -65.8140      1.00000
     76     -65.8137      1.00000
     77     -65.7999      1.00000
     78     -65.5088      1.00000
     79     -65.4860      1.00000
     80     -65.4727      1.00000
     81     -64.9560      1.00000
     82     -64.9020      1.00000
     83     -64.8433      1.00000
     84     -64.6922      1.00000
     85     -64.6502      1.00000
     86     -64.5987      1.00000
     87     -64.5559      1.00000
     88     -64.5303      1.00000
     89     -64.4838      1.00000
     90     -64.4294      1.00000
     91     -64.3900      1.00000
     92     -64.3370      1.00000
     93     -26.0701      1.00000
     94     -25.9748      1.00000
     95     -25.1039      1.00000
     96     -24.9759      1.00000
     97     -24.7823      1.00000
     98     -24.6541      1.00000
     99     -24.6030      1.00000
    100     -24.3405      1.00000
    101     -24.1897      1.00000
    102     -24.0753      1.00000
    103     -23.8331      1.00000
    104     -23.7766      1.00000
    105     -23.7199      1.00000
    106     -23.6826      1.00000
    107     -23.5523      1.00000
    108     -23.4025      1.00000
    109     -23.3624      1.00000
    110     -23.2507      1.00000
    111     -23.2172      1.00000
    112     -23.0961      1.00000
    113     -23.0287      1.00000
    114     -22.9532      1.00000
    115     -22.7439      1.00000
    116     -22.6673      1.00000
    117     -22.6029      1.00000
    118     -22.4370      1.00000
    119     -22.3611      1.00000
    120     -22.3385      1.00000
    121     -22.2816      1.00000
    122     -22.2585      1.00000
    123     -22.2517      1.00000
    124     -22.1999      1.00000
    125     -22.0391      1.00000
    126     -21.9791      1.00000
    127     -21.9495      1.00000
    128     -21.9330      1.00000
    129     -21.8902      1.00000
    130     -21.8729      1.00000
    131     -21.7874      1.00000
    132     -21.7348      1.00000
    133     -21.7033      1.00000
    134     -21.6602      1.00000
    135     -21.5598      1.00000
    136     -21.5542      1.00000
    137     -21.4554      1.00000
    138     -21.4406      1.00000
    139     -21.4020      1.00000
    140     -21.3869      1.00000
    141     -21.2633      1.00000
    142     -21.2016      1.00000
    143     -21.1756      1.00000
    144     -21.1499      1.00000
    145     -21.1251      1.00000
    146     -21.0375      1.00000
    147     -21.0056      1.00000
    148     -20.8587      1.00000
    149     -20.8201      1.00000
    150     -20.7589      1.00000
    151     -20.6321      1.00000
    152     -20.6010      1.00000
    153     -20.3965      1.00000
    154     -20.2685      1.00000
    155     -20.2545      1.00000
    156     -19.8417      1.00000
    157     -19.6906      1.00000
    158     -19.4909      1.00000
    159     -19.2060      1.00000
    160     -19.0290      1.00000
    161     -18.8192      1.00000
    162     -18.5394      1.00000
    163     -18.4828      1.00000
    164     -18.3599      1.00000
    165     -14.4801      1.00000
    166     -13.5110      1.00000
    167     -13.2307      1.00000
    168     -12.7841      1.00000
    169     -12.3734      1.00000
    170     -12.2513      1.00000
    171     -12.1412      1.00000
    172     -11.9772      1.00000
    173     -11.8175      1.00000
    174     -11.6239      1.00000
    175     -11.4363      1.00000
    176     -11.3484      1.00000
    177     -11.1756      1.00000
    178     -10.9928      1.00000
    179     -10.8854      1.00000
    180     -10.8143      1.00000
    181     -10.6377      1.00000
    182     -10.6046      1.00000
    183     -10.4706      1.00000
    184     -10.2854      1.00000
    185     -10.2032      1.00000
    186     -10.0501      1.00000
    187      -9.9947      1.00000
    188      -9.9137      1.00000
    189      -9.7790      1.00000
    190      -9.7607      1.00000
    191      -9.6692      1.00000
    192      -9.6288      1.00000
    193      -9.5540      1.00000
    194      -9.4660      1.00000
    195      -9.3882      1.00000
    196      -9.2811      1.00000
    197      -9.1890      1.00000
    198      -9.1235      1.00000
    199      -9.1091      1.00000
    200      -9.0790      1.00000
    201      -9.0038      1.00000
    202      -8.9000      1.00000
    203      -8.7306      1.00000
    204      -8.6767      1.00000
    205      -8.5948      1.00000
    206      -8.5220      1.00000
    207      -8.4808      1.00000
    208      -8.4227      1.00000
    209      -8.4089      1.00000
    210      -8.3478      1.00000
    211      -8.3026      1.00000
    212      -8.2670      1.00000
    213      -8.2327      1.00000
    214      -8.2025      1.00000
    215      -8.1415      1.00000
    216      -8.0321      1.00000
    217      -7.9986      1.00000
    218      -7.9641      1.00000
    219      -7.9101      1.00000
    220      -7.8811      1.00000
    221      -7.8446      1.00000
    222      -7.7931      1.00000
    223      -7.6128      1.00000
    224      -7.6003      1.00000
    225      -7.5537      1.00000
    226      -7.5079      1.00000
    227      -7.3087      1.00000
    228      -7.2800      1.00000
    229      -7.2504      1.00000
    230      -7.1725      1.00000
    231      -7.1412      1.00000
    232      -7.1265      1.00000
    233      -7.0936      1.00000
    234      -6.9702      1.00000
    235      -6.9267      1.00000
    236      -6.9072      1.00000
    237      -6.7888      1.00000
    238      -6.6718      1.00000
    239      -6.6678      1.00000
    240      -6.6086      1.00000
    241      -6.5919      1.00000
    242      -6.5593      1.00000
    243      -6.5331      1.00000
    244      -6.4882      1.00000
    245      -6.4362      1.00000
    246      -6.4198      1.00000
    247      -6.3624      1.00000
    248      -6.3221      1.00000
    249      -6.3122      1.00000
    250      -6.2344      1.00000
    251      -6.1999      1.00000
    252      -6.1495      1.00000
    253      -6.1170      1.00000
    254      -6.0992      1.00000
    255      -6.0857      1.00000
    256      -6.0689      1.00000
    257      -6.0449      1.00000
    258      -6.0310      1.00000
    259      -5.9646      1.00000
    260      -5.9461      1.00000
    261      -5.8783      1.00000
    262      -5.8749      1.00000
    263      -5.8539      1.00000
    264      -5.8074      1.00000
    265      -5.7485      1.00000
    266      -5.7270      1.00000
    267      -5.6958      1.00000
    268      -5.6229      1.00000
    269      -5.5731      1.00000
    270      -5.5488      1.00000
    271      -5.5070      1.00000
    272      -5.4636      1.00000
    273      -5.4318      1.00000
    274      -5.4221      1.00000
    275      -5.3867      1.00000
    276      -5.3760      1.00000
    277      -5.3649      1.00000
    278      -5.3413      1.00000
    279      -5.3099      1.00000
    280      -5.2883      1.00000
    281      -5.2709      1.00000
    282      -5.2270      1.00000
    283      -5.2029      1.00000
    284      -5.1756      1.00000
    285      -5.1438      1.00000
    286      -5.1392      1.00000
    287      -5.1184      1.00000
    288      -5.1032      1.00000
    289      -5.0854      1.00000
    290      -5.0688      1.00000
    291      -5.0220      1.00000
    292      -4.9925      1.00000
    293      -4.9811      1.00000
    294      -4.9248      1.00000
    295      -4.9062      1.00000
    296      -4.8657      1.00000
    297      -4.8441      1.00000
    298      -4.8269      1.00000
    299      -4.8209      1.00000
    300      -4.8134      1.00000
    301      -4.7905      1.00000
    302      -4.7806      1.00000
    303      -4.7622      1.00000
    304      -4.7343      1.00000
    305      -4.6886      1.00000
    306      -4.6680      1.00000
    307      -4.5934      1.00000
    308      -4.5911      1.00000
    309      -4.5817      1.00000
    310      -4.5287      1.00000
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    322      -4.1865      1.00000
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    388       0.6295      0.00000
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    392       3.9591      0.00000
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    411       5.9923      0.00000
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    414       6.1473      0.00000
    415       6.1888      0.00000
    416       6.2180      0.00000
    417       6.2604      0.00000
    418       6.3606      0.00000
    419       6.3983      0.00000
    420       6.4333      0.00000
    421       6.4758      0.00000
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    450       7.6560      0.00000
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    478       8.3986      0.00000
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    512       9.4540      0.00000
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    519       9.7034      0.00000
    520       9.7746      0.00000
 Fermi energy:        -0.8887256597

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5838      1.00000
      2    -140.3247      1.00000
      3    -139.9738      1.00000
      4    -138.6843      1.00000
      5    -138.6500      1.00000
      6    -137.8678      1.00000
      7    -136.6523      1.00000
      8    -136.0642      1.00000
      9    -117.3249      1.00000
     10    -107.3265      1.00000
     11    -106.7189      1.00000
     12    -106.5606      1.00000
     13    -106.5460      1.00000
     14    -106.3310      1.00000
     15    -106.2256      1.00000
     16    -106.1462      1.00000
     17    -106.1250      1.00000
     18    -106.0980      1.00000
     19    -105.7601      1.00000
     20    -105.1727      1.00000
     21    -104.9191      1.00000
     22    -104.7944      1.00000
     23    -104.6575      1.00000
     24     -94.8741      1.00000
     25     -94.8068      1.00000
     26     -94.7042      1.00000
     27     -94.5482      1.00000
     28     -94.5447      1.00000
     29     -94.5396      1.00000
     30     -94.2168      1.00000
     31     -94.1879      1.00000
     32     -94.1683      1.00000
     33     -92.9659      1.00000
     34     -92.9246      1.00000
     35     -92.8864      1.00000
     36     -92.8604      1.00000
     37     -92.8479      1.00000
     38     -92.8024      1.00000
     39     -92.1635      1.00000
     40     -92.0466      1.00000
     41     -92.0402      1.00000
     42     -90.8784      1.00000
     43     -90.8685      1.00000
     44     -90.8541      1.00000
     45     -90.2863      1.00000
     46     -90.2788      1.00000
     47     -90.2712      1.00000
     48     -73.2497      1.00000
     49     -73.2218      1.00000
     50     -73.0977      1.00000
     51     -67.1217      1.00000
     52     -67.0328      1.00000
     53     -67.0087      1.00000
     54     -66.4722      1.00000
     55     -66.4395      1.00000
     56     -66.4319      1.00000
     57     -66.3110      1.00000
     58     -66.2928      1.00000
     59     -66.2915      1.00000
     60     -66.2804      1.00000
     61     -66.2647      1.00000
     62     -66.2506      1.00000
     63     -66.1128      1.00000
     64     -66.0702      1.00000
     65     -66.0029      1.00000
     66     -65.9927      1.00000
     67     -65.9497      1.00000
     68     -65.9261      1.00000
     69     -65.9084      1.00000
     70     -65.8865      1.00000
     71     -65.8821      1.00000
     72     -65.8611      1.00000
     73     -65.8445      1.00000
     74     -65.8337      1.00000
     75     -65.8140      1.00000
     76     -65.8131      1.00000
     77     -65.7999      1.00000
     78     -65.5087      1.00000
     79     -65.4860      1.00000
     80     -65.4727      1.00000
     81     -64.9560      1.00000
     82     -64.9020      1.00000
     83     -64.8433      1.00000
     84     -64.6922      1.00000
     85     -64.6502      1.00000
     86     -64.5987      1.00000
     87     -64.5559      1.00000
     88     -64.5303      1.00000
     89     -64.4838      1.00000
     90     -64.4294      1.00000
     91     -64.3900      1.00000
     92     -64.3370      1.00000
     93     -26.0701      1.00000
     94     -25.9748      1.00000
     95     -25.0988      1.00000
     96     -24.9759      1.00000
     97     -24.7601      1.00000
     98     -24.6536      1.00000
     99     -24.5945      1.00000
    100     -24.3404      1.00000
    101     -24.1892      1.00000
    102     -24.0419      1.00000
    103     -23.8223      1.00000
    104     -23.7739      1.00000
    105     -23.7118      1.00000
    106     -23.6821      1.00000
    107     -23.5508      1.00000
    108     -23.4024      1.00000
    109     -23.3619      1.00000
    110     -23.2485      1.00000
    111     -23.2074      1.00000
    112     -23.0961      1.00000
    113     -23.0284      1.00000
    114     -22.9523      1.00000
    115     -22.7404      1.00000
    116     -22.6659      1.00000
    117     -22.5972      1.00000
    118     -22.4012      1.00000
    119     -22.3605      1.00000
    120     -22.3384      1.00000
    121     -22.2797      1.00000
    122     -22.2536      1.00000
    123     -22.2472      1.00000
    124     -22.1993      1.00000
    125     -22.0210      1.00000
    126     -21.9733      1.00000
    127     -21.9407      1.00000
    128     -21.8918      1.00000
    129     -21.8531      1.00000
    130     -21.8216      1.00000
    131     -21.7370      1.00000
    132     -21.7175      1.00000
    133     -21.6935      1.00000
    134     -21.6583      1.00000
    135     -21.5594      1.00000
    136     -21.5535      1.00000
    137     -21.4500      1.00000
    138     -21.4399      1.00000
    139     -21.4013      1.00000
    140     -21.2357      1.00000
    141     -21.1988      1.00000
    142     -21.1492      1.00000
    143     -21.1245      1.00000
    144     -21.1215      1.00000
    145     -21.0374      1.00000
    146     -21.0052      1.00000
    147     -20.8585      1.00000
    148     -20.8200      1.00000
    149     -20.7589      1.00000
    150     -20.6320      1.00000
    151     -20.6006      1.00000
    152     -20.3965      1.00000
    153     -20.2674      1.00000
    154     -20.2545      1.00000
    155     -19.8412      1.00000
    156     -19.6893      1.00000
    157     -19.4908      1.00000
    158     -19.2047      1.00000
    159     -19.0277      1.00000
    160     -18.8189      1.00000
    161     -18.5374      1.00000
    162     -18.4819      1.00000
    163     -18.3576      1.00000
    164     -16.3307      1.00000
    165     -14.4801      1.00000
    166     -13.4979      1.00000
    167     -13.2305      1.00000
    168     -12.7833      1.00000
    169     -12.3301      1.00000
    170     -12.2446      1.00000
    171     -12.1350      1.00000
    172     -11.9657      1.00000
    173     -11.8145      1.00000
    174     -11.6225      1.00000
    175     -11.4354      1.00000
    176     -11.3483      1.00000
    177     -11.1738      1.00000
    178     -10.9834      1.00000
    179     -10.8806      1.00000
    180     -10.8059      1.00000
    181     -10.6300      1.00000
    182     -10.6034      1.00000
    183     -10.4606      1.00000
    184     -10.2836      1.00000
    185     -10.1959      1.00000
    186     -10.0450      1.00000
    187      -9.9919      1.00000
    188      -9.8969      1.00000
    189      -9.7764      1.00000
    190      -9.7420      1.00000
    191      -9.6489      1.00000
    192      -9.6236      1.00000
    193      -9.5441      1.00000
    194      -9.4630      1.00000
    195      -9.3715      1.00000
    196      -9.2727      1.00000
    197      -9.1862      1.00000
    198      -9.1225      1.00000
    199      -9.0989      1.00000
    200      -9.0570      1.00000
    201      -8.9980      1.00000
    202      -8.8906      1.00000
    203      -8.6898      1.00000
    204      -8.6686      1.00000
    205      -8.5772      1.00000
    206      -8.4571      1.00000
    207      -8.4494      1.00000
    208      -8.4121      1.00000
    209      -8.3763      1.00000
    210      -8.3283      1.00000
    211      -8.2925      1.00000
    212      -8.2546      1.00000
    213      -8.2125      1.00000
    214      -8.1799      1.00000
    215      -8.1323      1.00000
    216      -8.0258      1.00000
    217      -7.9867      1.00000
    218      -7.9478      1.00000
    219      -7.9027      1.00000
    220      -7.8802      1.00000
    221      -7.8249      1.00000
    222      -7.7775      1.00000
    223      -7.6100      1.00000
    224      -7.5990      1.00000
    225      -7.5532      1.00000
    226      -7.5056      1.00000
    227      -7.3051      1.00000
    228      -7.2782      1.00000
    229      -7.2410      1.00000
    230      -7.1719      1.00000
    231      -7.1348      1.00000
    232      -7.1251      1.00000
    233      -7.0835      1.00000
    234      -6.9656      1.00000
    235      -6.9186      1.00000
    236      -6.9062      1.00000
    237      -6.6865      1.00000
    238      -6.6683      1.00000
    239      -6.6221      1.00000
    240      -6.5939      1.00000
    241      -6.5794      1.00000
    242      -6.5501      1.00000
    243      -6.5261      1.00000
    244      -6.4771      1.00000
    245      -6.4287      1.00000
    246      -6.3913      1.00000
    247      -6.3373      1.00000
    248      -6.3109      1.00000
    249      -6.2824      1.00000
    250      -6.2096      1.00000
    251      -6.1836      1.00000
    252      -6.1306      1.00000
    253      -6.1028      1.00000
    254      -6.0466      1.00000
    255      -6.0393      1.00000
    256      -6.0239      1.00000
    257      -5.9638      1.00000
    258      -5.9432      1.00000
    259      -5.8761      1.00000
    260      -5.8663      1.00000
    261      -5.8485      1.00000
    262      -5.7998      1.00000
    263      -5.7364      1.00000
    264      -5.7082      1.00000
    265      -5.6462      1.00000
    266      -5.5594      1.00000
    267      -5.5582      1.00000
    268      -5.5358      1.00000
    269      -5.4662      1.00000
    270      -5.4453      1.00000
    271      -5.4266      1.00000
    272      -5.4201      1.00000
    273      -5.3843      1.00000
    274      -5.3690      1.00000
    275      -5.3615      1.00000
    276      -5.3088      1.00000
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    278      -5.2529      1.00000
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    280      -5.2009      1.00000
    281      -5.1576      1.00000
    282      -5.1453      1.00000
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    289      -5.0040      1.00000
    290      -4.9737      1.00000
    291      -4.9490      1.00000
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    293      -4.8980      1.00000
    294      -4.8565      1.00000
    295      -4.8390      1.00000
    296      -4.8236      1.00000
    297      -4.8118      1.00000
    298      -4.7850      1.00000
    299      -4.7834      1.00000
    300      -4.7661      1.00000
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    314      -4.3357      1.00000
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    317      -4.2379      1.00000
    318      -4.2185      1.00000
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    378      -2.0245      1.00000
    379      -1.7465      1.00000
    380      -1.6252      1.00000
    381      -1.6150      1.00000
    382      -1.2875      1.00000
    383      -1.1449      1.00000
    384      -0.9840      0.99650
    385      -0.7990      0.00594
    386       0.0057      0.00000
    387       0.0291      0.00000
    388       0.6296      0.00000
    389       2.7947      0.00000
    390       3.4983      0.00000
    391       3.6711      0.00000
    392       4.0077      0.00000
    393       4.3318      0.00000
    394       4.6687      0.00000
    395       4.7325      0.00000
    396       4.8899      0.00000
    397       5.0500      0.00000
    398       5.1210      0.00000
    399       5.1829      0.00000
    400       5.2523      0.00000
    401       5.3792      0.00000
    402       5.4111      0.00000
    403       5.5545      0.00000
    404       5.6044      0.00000
    405       5.6881      0.00000
    406       5.7686      0.00000
    407       5.8109      0.00000
    408       5.8630      0.00000
    409       5.8807      0.00000
    410       5.9447      0.00000
    411       6.0018      0.00000
    412       6.0501      0.00000
    413       6.1508      0.00000
    414       6.1659      0.00000
    415       6.2064      0.00000
    416       6.2561      0.00000
    417       6.2714      0.00000
    418       6.3828      0.00000
    419       6.4087      0.00000
    420       6.4575      0.00000
    421       6.5055      0.00000
    422       6.5786      0.00000
    423       6.5995      0.00000
    424       6.6625      0.00000
    425       6.6866      0.00000
    426       6.7167      0.00000
    427       6.8089      0.00000
    428       6.8722      0.00000
    429       6.9039      0.00000
    430       6.9437      0.00000
    431       6.9492      0.00000
    432       7.0263      0.00000
    433       7.0768      0.00000
    434       7.0941      0.00000
    435       7.1264      0.00000
    436       7.1374      0.00000
    437       7.1785      0.00000
    438       7.2061      0.00000
    439       7.2139      0.00000
    440       7.2887      0.00000
    441       7.3561      0.00000
    442       7.3649      0.00000
    443       7.4278      0.00000
    444       7.4537      0.00000
    445       7.4811      0.00000
    446       7.5231      0.00000
    447       7.5685      0.00000
    448       7.6012      0.00000
    449       7.6194      0.00000
    450       7.6727      0.00000
    451       7.6755      0.00000
    452       7.7128      0.00000
    453       7.7291      0.00000
    454       7.7441      0.00000
    455       7.7877      0.00000
    456       7.8042      0.00000
    457       7.8157      0.00000
    458       7.8278      0.00000
    459       7.8426      0.00000
    460       7.8863      0.00000
    461       7.9283      0.00000
    462       7.9715      0.00000
    463       7.9988      0.00000
    464       8.0285      0.00000
    465       8.0536      0.00000
    466       8.0686      0.00000
    467       8.1011      0.00000
    468       8.1316      0.00000
    469       8.1511      0.00000
    470       8.2023      0.00000
    471       8.2311      0.00000
    472       8.2449      0.00000
    473       8.2608      0.00000
    474       8.2967      0.00000
    475       8.3328      0.00000
    476       8.3875      0.00000
    477       8.3968      0.00000
    478       8.4084      0.00000
    479       8.4826      0.00000
    480       8.5089      0.00000
    481       8.5352      0.00000
    482       8.5612      0.00000
    483       8.5856      0.00000
    484       8.6001      0.00000
    485       8.6585      0.00000
    486       8.6687      0.00000
    487       8.6858      0.00000
    488       8.7235      0.00000
    489       8.7601      0.00000
    490       8.7706      0.00000
    491       8.8042      0.00000
    492       8.8237      0.00000
    493       8.8548      0.00000
    494       8.9101      0.00000
    495       8.9312      0.00000
    496       8.9580      0.00000
    497       8.9878      0.00000
    498       9.0296      0.00000
    499       9.0662      0.00000
    500       9.0778      0.00000
    501       9.1241      0.00000
    502       9.1523      0.00000
    503       9.1929      0.00000
    504       9.2013      0.00000
    505       9.2140      0.00000
    506       9.2388      0.00000
    507       9.2630      0.00000
    508       9.3180      0.00000
    509       9.3836      0.00000
    510       9.3979      0.00000
    511       9.4644      0.00000
    512       9.4661      0.00000
    513       9.5222      0.00000
    514       9.5353      0.00000
    515       9.5650      0.00000
    516       9.5888      0.00000
    517       9.6809      0.00000
    518       9.7025      0.00000
    519       9.7190      0.00000
    520       9.7868      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
-79.602  16.941 -16.820   0.050   0.126  -0.136   0.041   0.107
 16.941   3.716  -6.532  -0.010  -0.022   0.011  -0.008  -0.018
-16.820  -6.532  15.577   0.025   0.049  -0.037   0.025   0.041
  0.050  -0.010   0.025 -75.913  -0.339  -0.092 -66.145  -0.283
  0.126  -0.022   0.049  -0.339 -76.170   0.176  -0.283 -66.356
 -0.136   0.011  -0.037  -0.092   0.176 -76.416  -0.080   0.144
  0.041  -0.008   0.025 -66.145  -0.283  -0.080 -57.687  -0.237
  0.107  -0.018   0.041  -0.283 -66.356   0.144  -0.237 -57.861
 -0.118   0.007  -0.026  -0.080   0.144 -66.566  -0.070   0.118
  0.020  -0.010   0.042   6.839  -0.201  -0.026   3.544  -0.186
  0.060  -0.020   0.049  -0.201   6.661   0.123  -0.186   3.377
 -0.038   0.038  -0.036  -0.026   0.123   6.560  -0.021   0.113
 -0.100   0.010   0.016  -0.085   0.001   0.039  -0.078  -0.001
 -0.359   0.087  -0.076   0.069   0.025   0.001   0.058   0.021
 -0.002   0.011  -0.018  -0.015   0.082   0.044  -0.011   0.073
  0.185  -0.053   0.086   0.001  -0.100   0.098  -0.001  -0.090
 -0.267   0.060  -0.062  -0.012   0.015  -0.092  -0.012   0.010
  0.084  -0.000   0.001   0.043  -0.010  -0.050   0.038  -0.007
  0.378  -0.050  -0.075  -0.054  -0.013  -0.010  -0.045  -0.010
  0.020  -0.008  -0.028   0.022  -0.045  -0.032   0.016  -0.040
 -0.198   0.041   0.022  -0.010   0.056  -0.104  -0.007   0.049
  0.267  -0.038  -0.023   0.001  -0.025   0.068  -0.000  -0.019
 -0.063  -0.005  -0.026  -0.002   0.015   0.056   0.008   0.014
 -0.362  -0.030  -0.050   0.039   0.002   0.015   0.032  -0.000
 -0.035  -0.009   0.008  -0.027   0.013   0.017  -0.024   0.005
  0.194  -0.000   0.023   0.015  -0.014   0.104   0.014  -0.002
 -0.243  -0.008  -0.054   0.006   0.032  -0.042   0.009   0.030
 -0.008  -0.001   0.028  -0.015  -0.016  -0.003  -0.015  -0.013
 -0.008   0.001   0.028  -0.013  -0.014  -0.030  -0.009  -0.012
  0.006  -0.001  -0.021   0.009   0.003  -0.000   0.006  -0.002
  0.012   0.001  -0.037   0.015   0.023   0.004   0.015   0.018
 -0.006   0.000   0.016  -0.000   0.001  -0.016  -0.000   0.003
 -0.009  -0.001   0.030  -0.009  -0.026   0.008  -0.003  -0.024
  0.006   0.001  -0.017   0.019   0.009   0.004   0.016   0.007
  0.001   0.012  -0.005   0.140   0.086   0.011   0.114   0.073
  0.004   0.008   0.003   0.010   0.063   0.237   0.012   0.053
 -0.008  -0.008   0.008  -0.005   0.079   0.004  -0.008   0.059
 -0.009  -0.016   0.009  -0.138  -0.094   0.019  -0.112  -0.083
  0.011   0.005  -0.002   0.004  -0.088   0.097   0.003  -0.069
  0.000   0.014  -0.013  -0.026   0.185  -0.094  -0.015   0.153
 -0.007  -0.010   0.006  -0.082  -0.042   0.030  -0.071  -0.036
 pseudopotential strength for first ion, spin component:           2
-79.555  16.753 -16.683   0.004   0.057  -0.128   0.004   0.050
 16.753   3.719  -6.575   0.010   0.008   0.008   0.012   0.010
-16.683  -6.575  15.549  -0.015  -0.009  -0.031  -0.007  -0.007
  0.004   0.010  -0.015 -75.498  -0.006  -0.015 -65.791   0.005
  0.057   0.008  -0.009  -0.006 -75.461   0.013   0.005 -65.752
 -0.128   0.008  -0.031  -0.015   0.013 -75.503  -0.009   0.012
  0.004   0.012  -0.007 -65.791   0.005  -0.009 -57.384   0.012
  0.050   0.010  -0.007   0.005 -65.752   0.012   0.012 -57.347
 -0.113   0.006  -0.014  -0.009   0.012 -65.788  -0.005   0.011
 -0.041  -0.020   0.051   7.139  -0.087  -0.050   3.799  -0.095
 -0.028  -0.032   0.060  -0.087   7.106  -0.017  -0.095   3.756
 -0.032   0.034  -0.024  -0.050  -0.017   7.073  -0.049  -0.015
 -0.012   0.023  -0.028  -0.101  -0.012  -0.034  -0.088  -0.010
  0.016   0.038  -0.037   0.044   0.009  -0.012   0.042   0.011
  0.028   0.001  -0.002   0.011   0.079   0.048   0.008   0.072
  0.005   0.013  -0.022  -0.012  -0.087  -0.016  -0.010  -0.078
  0.010   0.011  -0.008  -0.023  -0.030  -0.069  -0.022  -0.024
  0.039  -0.011  -0.027   0.065   0.008   0.043   0.057   0.007
  0.079  -0.034  -0.197  -0.019   0.010   0.008  -0.015   0.010
 -0.007  -0.004  -0.047  -0.013  -0.037  -0.036  -0.013  -0.030
 -0.009   0.006   0.067   0.008   0.046   0.037   0.007   0.042
  0.028  -0.015  -0.089   0.010   0.028   0.042   0.005   0.023
 -0.071  -0.021   0.033  -0.034  -0.002  -0.062  -0.023  -0.003
 -0.144  -0.049   0.080  -0.008  -0.027  -0.002  -0.014  -0.031
 -0.003  -0.007   0.008   0.022  -0.005   0.027   0.021  -0.014
 -0.011  -0.011  -0.002  -0.002  -0.005  -0.073  -0.003   0.002
 -0.055  -0.018   0.044   0.004  -0.032  -0.018   0.008  -0.028
 -0.002   0.003   0.000   0.027   0.047  -0.005   0.016   0.037
 -0.003   0.003   0.012   0.038   0.015   0.089   0.035   0.011
  0.005  -0.002  -0.018  -0.003   0.001   0.000  -0.005  -0.006
  0.006  -0.003  -0.011  -0.040  -0.040  -0.020  -0.027  -0.033
 -0.005   0.001   0.018   0.000  -0.007   0.072  -0.000   0.001
 -0.002   0.004   0.000   0.026   0.057  -0.012   0.026   0.041
  0.003  -0.001  -0.005  -0.028  -0.021  -0.030  -0.023  -0.016
  0.010  -0.009   0.019  -0.063  -0.163   0.039  -0.060  -0.146
  0.012  -0.003  -0.014  -0.138  -0.030  -0.246  -0.127  -0.033
 -0.006  -0.001  -0.012   0.024   0.072  -0.007   0.022   0.056
 -0.018   0.005  -0.017   0.090   0.152   0.069   0.088   0.135
  0.011   0.007  -0.017  -0.007   0.019  -0.241  -0.006   0.013
  0.010  -0.012   0.033  -0.152  -0.171   0.044  -0.129  -0.157
 -0.011   0.000  -0.004   0.071   0.074   0.126   0.069   0.066
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.010   0.005   0.000   0.000  -0.004   0.000   0.000   0.004  -0.000  -0.001   0.001  -0.000  -0.002  -0.000   0.001
 -0.010   1.167   0.002   0.199   0.151  -0.179  -0.215  -0.163   0.197   0.006   0.005  -0.008  -0.075  -0.212  -0.045  -0.033
  0.005   0.002   0.000  -0.000  -0.001   0.004  -0.000   0.001  -0.003  -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
  0.000   0.199  -0.000   2.992   0.970  -0.157  -1.055  -1.041   0.174   0.032   0.027  -0.005  -0.173   0.065   0.009  -0.008
  0.000   0.151  -0.001   0.970   4.126  -0.798  -1.041  -2.276   0.864   0.027   0.064  -0.024  -0.029   0.088   0.179  -0.178
 -0.004  -0.179   0.004  -0.157  -0.798   4.068   0.174   0.864  -2.211  -0.004  -0.024   0.064   0.111   0.008   0.004   0.168
  0.000  -0.215  -0.000  -1.055  -1.041   0.174   1.124   1.116  -0.192  -0.030  -0.029   0.005   0.189  -0.070  -0.011   0.009
  0.000  -0.163   0.001  -1.041  -2.276   0.864   1.116   2.437  -0.936  -0.029  -0.064   0.025   0.032  -0.096  -0.196   0.195
  0.004   0.197  -0.003   0.174   0.864  -2.211  -0.192  -0.936   2.365   0.005   0.025  -0.064  -0.119  -0.008  -0.004  -0.182
 -0.000   0.006  -0.000   0.032   0.027  -0.004  -0.030  -0.029   0.005   0.001   0.001  -0.000  -0.005   0.001   0.001  -0.001
 -0.001   0.005  -0.000   0.027   0.064  -0.024  -0.029  -0.064   0.025   0.001   0.002  -0.001  -0.002   0.003   0.006  -0.006
  0.001  -0.008   0.000  -0.005  -0.024   0.064   0.005   0.025  -0.064  -0.000  -0.001   0.002   0.002  -0.000  -0.001   0.003
 -0.000  -0.075  -0.001  -0.173  -0.029   0.111   0.189   0.032  -0.119  -0.005  -0.002   0.002   1.857  -0.017   0.028  -0.223
 -0.002  -0.212   0.001   0.065   0.088   0.008  -0.070  -0.096  -0.008   0.001   0.003  -0.000  -0.017   1.986  -0.007  -0.031
 -0.000  -0.045   0.001   0.009   0.179   0.004  -0.011  -0.196  -0.004   0.001   0.006  -0.001   0.028  -0.007   1.999   0.065
  0.001  -0.033  -0.001  -0.008  -0.178   0.168   0.009   0.195  -0.182  -0.001  -0.006   0.003  -0.223  -0.031   0.065   1.673
 -0.001  -0.067   0.001  -0.083  -0.042  -0.112   0.091   0.045   0.122  -0.002  -0.002  -0.003   0.033   0.001  -0.007   0.066
 -0.001  -0.016   0.000   0.063   0.038   0.073  -0.069  -0.041  -0.080   0.002   0.001   0.002  -0.024  -0.007  -0.001   0.026
 -0.002   0.086   0.000  -0.015  -0.038   0.032   0.016   0.041  -0.034  -0.000  -0.001   0.001  -0.007  -0.036   0.002  -0.007
 -0.000   0.029   0.000  -0.040  -0.092   0.006   0.044   0.101  -0.006  -0.001  -0.003   0.000  -0.001   0.003  -0.042  -0.015
  0.000  -0.068  -0.000   0.039   0.067   0.093  -0.043  -0.072  -0.102   0.001   0.002   0.003   0.025  -0.007  -0.015  -0.002
 -0.001   0.040   0.000   0.035   0.048   0.000  -0.038  -0.052  -0.000   0.001   0.001  -0.000  -0.004   0.006   0.004  -0.013
 -0.000  -0.002  -0.000   0.008   0.005   0.008  -0.008  -0.006  -0.010   0.000   0.000   0.000   0.005  -0.001  -0.000   0.003
  0.000   0.010   0.000  -0.002  -0.005   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.004   0.001  -0.001
  0.000   0.004   0.000  -0.005  -0.011   0.001   0.006   0.012  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.004  -0.002
 -0.000  -0.007  -0.000   0.005   0.009   0.010  -0.006  -0.010  -0.011   0.000   0.000   0.000   0.003  -0.001  -0.002   0.009
  0.000   0.004   0.000   0.004   0.005   0.001  -0.004  -0.006  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.002
  0.001  -0.021  -0.000  -0.039  -0.040  -0.000   0.032   0.041  -0.001  -0.001  -0.001   0.000   0.005  -0.004   0.001  -0.001
  0.001  -0.015  -0.000   0.020   0.044  -0.100  -0.018  -0.051   0.092   0.000   0.001  -0.002  -0.010   0.005   0.000  -0.010
 -0.001   0.016   0.000  -0.036  -0.078   0.024   0.036   0.071  -0.026  -0.001  -0.002   0.001  -0.000  -0.002  -0.003   0.001
 -0.002   0.027   0.000   0.034   0.010  -0.002  -0.025  -0.011  -0.001   0.001   0.000  -0.000  -0.003   0.006  -0.006  -0.004
  0.001  -0.008  -0.000   0.027   0.076  -0.054  -0.029  -0.075   0.054   0.001   0.002  -0.001   0.002  -0.000   0.010  -0.005
  0.001  -0.025  -0.000   0.005  -0.044   0.028   0.004   0.037  -0.025  -0.000  -0.001   0.001  -0.001   0.002  -0.001   0.008
 -0.001   0.010   0.000   0.001  -0.000  -0.011   0.002   0.002   0.006  -0.000  -0.000  -0.000   0.004  -0.002   0.001  -0.001
  0.000  -0.001  -0.000  -0.005  -0.003  -0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.011  -0.001  -0.003   0.006   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 -0.000   0.001   0.000  -0.003  -0.010   0.002   0.002   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.001   0.000   0.006   0.001  -0.002  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
  0.000  -0.000  -0.000   0.002   0.007  -0.003  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.001   0.000   0.004  -0.006   0.004   0.000   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000
 -0.000   0.001  -0.000   0.002   0.000  -0.003  -0.000  -0.000   0.001   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   0.001  -0.001  -0.002  -0.001   0.002   0.003   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001   0.088  -0.001  -0.057  -0.039  -0.196   0.064   0.044   0.214  -0.002  -0.001  -0.006   0.122   0.035  -0.024   0.179
  0.001  -0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.001  -0.057  -0.000   0.008  -0.003   0.060  -0.005   0.005  -0.068   0.001   0.000   0.002  -0.048  -0.016   0.025  -0.054
 -0.002  -0.039  -0.000  -0.003  -0.002   0.029   0.004   0.009  -0.038   0.001   0.001   0.000  -0.014  -0.009  -0.001  -0.016
 -0.001  -0.196   0.001   0.060   0.029   0.361  -0.068  -0.037  -0.383   0.002   0.000   0.013  -0.239  -0.055   0.049  -0.355
  0.002   0.064  -0.000  -0.005   0.004  -0.068   0.001  -0.006   0.076  -0.000  -0.000  -0.002   0.053   0.018  -0.027   0.058
  0.003   0.044  -0.000   0.005   0.009  -0.037  -0.006  -0.018   0.047  -0.000  -0.000  -0.001   0.015   0.010   0.002   0.016
  0.001   0.214  -0.001  -0.068  -0.038  -0.383   0.076   0.047   0.407  -0.002  -0.001  -0.013   0.261   0.060  -0.053   0.386
 -0.000  -0.002   0.000   0.001   0.001   0.002  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.006   0.000   0.002   0.000   0.013  -0.002  -0.001  -0.013   0.000   0.000   0.000  -0.009  -0.002   0.002  -0.013
  0.001   0.122  -0.001  -0.048  -0.014  -0.239   0.053   0.015   0.261  -0.002  -0.000  -0.009   0.146   0.036  -0.028   0.220
  0.000   0.035  -0.000  -0.016  -0.009  -0.055   0.018   0.010   0.060  -0.001  -0.000  -0.002   0.036   0.011  -0.008   0.053
 -0.000  -0.024   0.000   0.025  -0.001   0.049  -0.027   0.002  -0.053   0.001  -0.000   0.002  -0.028  -0.008   0.006  -0.044
  0.001   0.179  -0.001  -0.054  -0.016  -0.355   0.058   0.016   0.386  -0.002  -0.000  -0.013   0.220   0.053  -0.044   0.331
 -0.000  -0.029   0.000   0.008  -0.020   0.053  -0.008   0.022  -0.058   0.000  -0.001   0.002  -0.041  -0.007   0.010  -0.062
  0.000  -0.015   0.000   0.006   0.003   0.030  -0.007  -0.003  -0.031   0.000   0.000   0.001  -0.027  -0.005   0.002  -0.036
 -0.001  -0.002  -0.000   0.000  -0.001   0.006   0.000   0.001  -0.006   0.000  -0.000   0.000  -0.004  -0.006   0.002  -0.006
 -0.000   0.003  -0.000  -0.002  -0.002  -0.005   0.002   0.002   0.005  -0.000  -0.000  -0.000   0.002   0.003  -0.004   0.009
  0.001  -0.024   0.000   0.010   0.006   0.047  -0.010  -0.006  -0.050   0.000   0.000   0.002  -0.036  -0.008   0.008  -0.059
 -0.001   0.008  -0.000  -0.002  -0.000  -0.012   0.002   0.001   0.013  -0.000   0.000  -0.000   0.008  -0.001  -0.003   0.014
 -0.000  -0.002   0.000   0.000  -0.000   0.002  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.001  -0.001   0.001  -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  -0.001   0.001  -0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.001   0.000
 -0.001  -0.002   0.000   0.000  -0.000   0.003  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.002  -0.001   0.000  -0.002
  0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.002   0.004   0.000  -0.003   0.000  -0.004  -0.000  -0.002   0.006  -0.000   0.000  -0.000   0.005   0.004  -0.003   0.005
  0.002   0.005   0.000   0.001  -0.002  -0.009   0.003   0.003   0.007  -0.000  -0.000  -0.000   0.013   0.004  -0.001   0.014
 -0.000  -0.001  -0.000  -0.001  -0.001   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.002   0.002   0.003  -0.001
 -0.002  -0.002  -0.000   0.001  -0.000  -0.001   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.003  -0.003   0.003  -0.003
 -0.000  -0.001   0.000  -0.001   0.002   0.002   0.001   0.003  -0.004  -0.000  -0.000   0.000  -0.003   0.001   0.001   0.006
  0.002   0.002   0.000   0.002  -0.001   0.002  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.000  -0.000  -0.001   0.000  -0.003   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.005  -0.001   0.002   0.001
  0.001  -0.000   0.000  -0.002  -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  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001   0.000
 -0.001   0.000  -0.000   0.002   0.002  -0.001   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   0.002  -0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.001  -0.000   0.000  -0.000  -0.003   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   0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0043: real time      0.0044
    FORNL :  cpu time      0.2764: real time      0.2773
    STRESS:  cpu time      2.8687: real time      2.8764
    FORCOR:  cpu time      0.4160: real time      0.4173
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1008.11542  1008.11542  1008.11542
  Ewald    -796.56138 -1964.22645 -4066.71845 -1960.34462   -31.76129 -3515.27795
  Hartree 22224.05998 21362.54376 19283.09719 -1843.19627  -154.09126 -3232.36436
  E(xc)   -4573.43772 -4573.10137 -4572.84277    -0.51497    -0.17289    -0.27836
  Local  -36836.82695-34812.70766-30603.32994  3827.66566   200.57049  6742.04225
  n-local   475.42491   454.55632   453.45431     0.35476     5.41388    -1.08330
  augment  3751.38509  3755.56235  3750.44831    -4.14928    -6.31743     2.97119
  Kinetic 14745.99068 14767.81457 14747.08626   -19.62472   -13.85504     4.60829
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.84997    -1.44305    -0.68967     0.19057    -0.21353     0.61775
  in kB      -1.30537    -1.01824    -0.48664     0.13447    -0.15067     0.43589
  external pressure =       -0.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2270.61
      direct lattice vectors                 reciprocal lattice vectors
    13.816957458  0.076790878  0.130969218     0.072147878  0.041937304 -0.000645715
    -6.839504664 11.765480645 -0.066921208    -0.000471918  0.084720706  0.000112168
     0.134895801 -0.017683473 13.923864403    -0.000680898  0.000012720  0.071825755

  length of vectors
    13.817791545 13.609182095 13.924529058     0.083453405  0.084722094  0.071828984


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.756E+03 -.290E+03 -.132E+03   0.758E+03 0.285E+03 0.128E+03   -.127E+01 0.498E+01 0.379E+01
   0.201E+03 -.549E+02 0.286E+03   -.199E+03 0.592E+02 -.280E+03   -.137E+01 -.427E+01 -.614E+01
   -.323E+02 -.312E+03 -.220E+03   0.345E+02 0.321E+03 0.227E+03   -.203E+01 -.894E+01 -.665E+01
   -.293E+03 0.219E+03 0.589E+03   0.304E+03 -.225E+03 -.610E+03   -.101E+02 0.585E+01 0.215E+02
   0.215E+03 0.219E+03 -.170E+03   -.216E+03 -.218E+03 0.170E+03   0.618E+00 -.742E+00 -.329E+00
   -.227E+02 -.255E+03 -.275E+03   0.202E+02 0.255E+03 0.275E+03   0.257E+01 -.281E-01 -.593E+00
   0.274E+03 0.893E+02 -.150E+03   -.265E+03 -.984E+02 0.147E+03   -.861E+01 0.910E+01 0.374E+01
   0.451E+02 0.232E+03 0.400E+03   -.546E+02 -.225E+03 -.394E+03   0.942E+01 -.657E+01 -.592E+01
   -.455E+02 0.338E+03 0.236E+03   0.451E+02 -.338E+03 -.235E+03   0.392E+00 -.169E+00 -.168E+01
   -.196E+03 -.174E+03 0.140E+03   0.195E+03 0.165E+03 -.142E+03   0.432E+00 0.867E+01 0.157E+01
   -.436E+01 0.272E+03 0.236E+03   0.127E+02 -.277E+03 -.233E+03   -.839E+01 0.538E+01 -.300E+01
   -.286E+03 0.456E+02 -.285E+03   0.285E+03 -.495E+02 0.278E+03   0.974E+00 0.389E+01 0.739E+01
   -.236E+02 -.259E+03 -.168E+03   0.193E+02 0.256E+03 0.171E+03   0.419E+01 0.298E+01 -.299E+01
   -.392E+02 0.223E+03 0.234E+03   0.361E+02 -.222E+03 -.233E+03   0.323E+01 -.147E+01 -.114E+01
   -.200E+03 -.289E+03 0.212E+03   0.199E+03 0.285E+03 -.214E+03   0.457E+00 0.412E+01 0.232E+01
   0.743E+02 0.221E+03 0.315E+03   -.723E+02 -.226E+03 -.316E+03   -.204E+01 0.407E+01 0.181E+00
   -.205E+03 0.837E+02 -.212E+03   0.204E+03 -.824E+02 0.215E+03   0.605E+00 -.102E+01 -.247E+01
   -.238E+03 -.723E+02 -.303E+03   0.236E+03 0.726E+02 0.298E+03   0.152E+01 -.243E+00 0.521E+01
   0.357E+03 -.592E+02 0.220E+03   -.358E+03 0.628E+02 -.209E+03   0.143E+01 -.349E+01 -.105E+02
   0.205E+03 -.298E+02 0.136E+03   -.204E+03 0.347E+02 -.140E+03   -.992E+00 -.499E+01 0.466E+01
   -.389E+01 -.262E+03 -.172E+03   -.654E+01 0.261E+03 0.179E+03   0.102E+02 0.162E+01 -.687E+01
   0.167E+03 0.199E+03 -.171E+03   -.170E+03 -.190E+03 0.174E+03   0.302E+01 -.846E+01 -.335E+01
   0.333E+01 -.269E+03 -.283E+03   -.409E+00 0.269E+03 0.278E+03   -.293E+01 0.237E+00 0.489E+01
   0.118E+03 0.224E+02 -.647E+02   -.118E+03 -.175E+02 0.644E+02   -.132E+00 -.507E+01 0.351E+00
   0.116E+03 0.688E+02 -.909E+02   -.115E+03 -.720E+02 0.886E+02   -.899E+00 0.325E+01 0.240E+01
   -.108E+03 -.115E+03 -.929E+02   0.103E+03 0.122E+03 0.976E+02   0.455E+01 -.738E+01 -.482E+01
   0.896E+02 -.800E+02 0.109E+03   -.899E+02 0.798E+02 -.106E+03   0.383E+00 0.244E+00 -.303E+01
   0.982E+02 -.768E+02 0.117E+03   -.977E+02 0.776E+02 -.121E+03   -.392E+00 -.695E+00 0.430E+01
   -.512E+02 0.668E+02 -.132E+03   0.529E+02 -.659E+02 0.131E+03   -.172E+01 -.104E+01 0.150E+01
   -.117E+03 0.724E+02 -.103E+03   0.117E+03 -.700E+02 0.102E+03   -.393E+00 -.247E+01 0.163E+01
   -.612E+02 0.908E+02 -.114E+03   0.611E+02 -.917E+02 0.113E+03   -.290E-01 0.919E+00 0.195E+01
   0.116E+03 0.142E+03 0.693E+02   -.116E+03 -.137E+03 -.693E+02   0.105E+01 -.585E+01 0.922E-01
   -.529E+02 -.311E+02 -.360E+02   0.488E+02 0.299E+02 0.402E+02   0.409E+01 0.102E+01 -.501E+01
   -.136E+03 -.357E+02 0.772E+02   0.141E+03 0.340E+02 -.766E+02   -.544E+01 0.169E+01 -.709E+00
   -.114E+03 -.496E+02 0.771E+02   0.115E+03 0.514E+02 -.780E+02   -.757E+00 -.170E+01 0.963E+00
   0.563E+02 -.705E+02 0.112E+03   -.555E+02 0.649E+02 -.117E+03   -.701E+00 0.575E+01 0.590E+01
   0.883E+02 0.523E+02 -.188E+02   -.860E+02 -.531E+02 0.225E+02   -.205E+01 0.456E+00 -.383E+01
   -.119E+03 0.201E+03 -.147E+03   0.154E+03 -.203E+03 0.152E+03   -.355E+02 0.207E+01 -.526E+01
   -.190E+03 0.225E+03 -.101E+03   0.207E+03 -.242E+03 0.973E+02   -.166E+02 0.166E+02 0.413E+01
   0.759E+02 -.141E+03 -.290E+03   -.565E+02 0.149E+03 0.314E+03   -.196E+02 -.826E+01 -.247E+02
   -.860E+02 -.144E+03 0.335E+03   0.108E+03 0.139E+03 -.358E+03   -.224E+02 0.495E+01 0.231E+02
   0.298E+03 -.199E+02 0.358E+03   -.294E+03 0.526E+02 -.386E+03   -.404E+01 -.327E+02 0.287E+02
   0.466E+02 -.135E+03 -.354E+03   -.270E+02 0.146E+03 0.381E+03   -.198E+02 -.116E+02 -.272E+02
   -.123E+03 -.114E+03 0.272E+03   0.153E+03 0.948E+02 -.283E+03   -.303E+02 0.195E+02 0.103E+02
   -.119E+03 -.213E+03 -.230E+03   0.132E+03 0.228E+03 0.236E+03   -.132E+02 -.158E+02 -.666E+01
   0.182E+03 -.209E+03 0.135E+03   -.200E+03 0.224E+03 -.134E+03   0.181E+02 -.161E+02 -.764E+00
   0.142E+03 -.235E+03 0.652E+02   -.154E+03 0.254E+03 -.564E+02   0.113E+02 -.183E+02 -.884E+01
   -.261E+03 -.475E+02 -.115E+03   0.281E+03 0.360E+02 0.112E+03   -.204E+02 0.117E+02 0.290E+01
   -.617E+02 -.159E+03 0.344E+03   0.845E+02 0.151E+03 -.368E+03   -.230E+02 0.846E+01 0.239E+02
   0.959E+02 0.111E+03 -.337E+03   -.112E+03 -.987E+02 0.365E+03   0.163E+02 -.125E+02 -.273E+02
   0.213E+02 0.154E+03 0.165E+03   -.513E+02 -.168E+03 -.177E+03   0.302E+02 0.147E+02 0.122E+02
   0.503E+02 0.129E+03 -.347E+03   -.718E+02 -.123E+03 0.373E+03   0.216E+02 -.606E+01 -.261E+02
   -.195E+03 0.160E+03 0.290E+03   0.191E+03 -.175E+03 -.311E+03   0.382E+01 0.149E+02 0.212E+02
   0.100E+03 0.139E+03 -.309E+03   -.122E+03 -.130E+03 0.328E+03   0.224E+02 -.914E+01 -.193E+02
   -.656E+02 0.161E+03 0.308E+03   0.456E+02 -.173E+03 -.332E+03   0.202E+02 0.125E+02 0.244E+02
   0.173E+02 -.265E+03 0.108E+02   -.296E+02 0.273E+03 -.768E+01   0.121E+02 -.799E+01 -.311E+01
   -.898E+02 -.173E+03 -.178E+03   0.885E+02 0.178E+03 0.191E+03   0.122E+01 -.532E+01 -.127E+02
   0.392E+03 -.471E+02 0.217E+03   -.421E+03 0.328E+02 -.228E+03   0.299E+02 0.142E+02 0.107E+02
   -.127E+03 0.353E+03 -.197E+02   0.152E+03 -.370E+03 0.336E+02   -.259E+02 0.162E+02 -.139E+02
   -.485E+02 -.106E+03 -.217E+03   0.489E+02 0.106E+03 0.217E+03   -.415E+00 0.152E+00 -.272E+00
   0.340E+03 0.763E+02 0.145E+03   -.362E+03 -.104E+03 -.149E+03   0.215E+02 0.278E+02 0.300E+01
   -.197E+03 0.262E+03 0.107E+03   0.232E+03 -.271E+03 -.111E+03   -.351E+02 0.902E+01 0.460E+01
   0.426E+03 0.277E+02 -.124E+03   -.449E+03 -.289E+02 0.136E+03   0.230E+02 0.140E+01 -.125E+02
   0.153E+01 0.384E+03 -.123E+03   0.163E+02 -.399E+03 0.148E+03   -.179E+02 0.160E+02 -.247E+02
   0.698E+02 -.362E+03 0.580E+02   -.918E+02 0.377E+03 -.765E+02   0.220E+02 -.150E+02 0.186E+02
   -.374E+03 0.811E+02 -.103E+02   0.399E+03 -.659E+02 -.389E+01   -.253E+02 -.152E+02 0.142E+02
   0.152E+03 -.345E+03 -.912E+00   -.182E+03 0.360E+03 -.987E+01   0.306E+02 -.158E+02 0.109E+02
   0.568E+02 -.347E+03 0.103E+03   -.823E+02 0.362E+03 -.125E+03   0.254E+02 -.156E+02 0.221E+02
   -.313E+03 -.937E+02 -.220E+03   0.332E+03 0.125E+03 0.228E+03   -.191E+02 -.312E+02 -.861E+01
   -.245E+03 -.896E+02 -.163E+03   0.256E+03 0.109E+03 0.157E+03   -.111E+02 -.195E+02 0.622E+01
   0.315E+03 0.339E+03 -.194E+03   -.320E+03 -.371E+03 0.206E+03   0.500E+01 0.318E+02 -.120E+02
   0.610E+02 0.201E+03 0.114E+03   -.599E+02 -.206E+03 -.122E+03   -.113E+01 0.460E+01 0.881E+01
   0.459E+02 0.126E+03 0.220E+03   -.647E+02 -.116E+03 -.220E+03   0.187E+02 -.105E+02 0.786E+00
   -.970E+02 -.246E+03 -.403E+03   0.107E+03 0.255E+03 0.424E+03   -.100E+02 -.903E+01 -.215E+02
   -.730E+02 -.302E+03 -.356E+03   0.757E+02 0.317E+03 0.373E+03   -.261E+01 -.147E+02 -.170E+02
   0.187E+03 0.139E+03 -.316E+03   -.214E+03 -.124E+03 0.340E+03   0.273E+02 -.151E+02 -.245E+02
   0.108E+02 0.209E+03 0.317E+03   -.321E+02 -.220E+03 -.342E+03   0.210E+02 0.115E+02 0.244E+02
   -.502E+02 0.147E+03 0.669E+02   0.641E+02 -.190E+03 -.695E+02   -.139E+02 0.425E+02 0.250E+01
   0.885E+02 0.246E+03 -.372E+03   -.101E+03 -.246E+03 0.405E+03   0.125E+02 0.162E-01 -.328E+02
   0.471E+02 0.328E+03 0.358E+03   -.510E+02 -.342E+03 -.375E+03   0.387E+01 0.146E+02 0.171E+02
   0.236E+03 -.121E+02 -.233E+03   -.243E+03 -.111E+02 0.258E+03   0.695E+01 0.235E+02 -.256E+02
   -.148E+03 -.117E+03 0.317E+03   0.168E+03 0.943E+02 -.339E+03   -.202E+02 0.223E+02 0.217E+02
   -.152E+03 -.167E+03 0.368E+03   0.172E+03 0.158E+03 -.398E+03   -.197E+02 0.897E+01 0.301E+02
   -.324E+02 -.163E+03 -.362E+03   0.519E+02 0.167E+03 0.387E+03   -.195E+02 -.389E+01 -.251E+02
   0.125E+03 0.258E+03 0.502E+03   -.135E+03 -.271E+03 -.527E+03   0.966E+01 0.133E+02 0.255E+02
   0.239E+03 -.311E+02 0.294E+03   -.238E+03 0.543E+02 -.310E+03   -.171E+01 -.232E+02 0.160E+02
   -.137E+03 0.278E+02 -.375E+03   0.134E+03 -.469E+02 0.399E+03   0.328E+01 0.192E+02 -.247E+02
   0.223E+03 -.328E+02 0.233E+03   -.220E+03 0.592E+02 -.236E+03   -.305E+01 -.267E+02 0.353E+01
   0.176E+03 0.904E+02 0.325E+03   -.173E+03 -.784E+02 -.342E+03   -.286E+01 -.120E+02 0.170E+02
   -.182E+03 0.287E+02 -.314E+03   0.175E+03 -.538E+02 0.329E+03   0.724E+01 0.252E+02 -.149E+02
   -.309E+03 0.481E+02 -.277E+03   0.314E+03 -.722E+02 0.287E+03   -.470E+01 0.242E+02 -.105E+02
   0.163E+03 -.386E+03 -.595E+01   -.170E+03 0.407E+03 0.946E+01   0.729E+01 -.204E+02 -.355E+01
   0.201E+03 -.439E+03 0.441E+02   -.207E+03 0.464E+03 -.464E+02   0.590E+01 -.248E+02 0.223E+01
   0.812E+02 0.178E+03 -.460E+02   -.771E+02 -.183E+03 0.234E+02   -.427E+01 0.460E+01 0.226E+02
   0.200E+02 -.162E+03 -.150E+03   -.331E+02 0.175E+03 0.122E+03   0.130E+02 -.130E+02 0.283E+02
   0.916E+02 0.113E+03 -.510E+02   -.882E+02 -.105E+03 0.248E+02   -.339E+01 -.815E+01 0.265E+02
   0.324E+03 0.314E+03 0.968E+02   -.342E+03 -.326E+03 -.108E+03   0.181E+02 0.121E+02 0.117E+02
   -.321E+03 -.657E+02 -.466E+02   0.342E+03 0.769E+02 0.235E+02   -.217E+02 -.112E+02 0.233E+02
   -.359E+03 -.122E+03 -.269E+02   0.376E+03 0.137E+03 0.263E+01   -.170E+02 -.148E+02 0.244E+02
   -.384E+01 -.310E+03 -.775E+02   0.179E+01 0.332E+03 0.583E+02   0.205E+01 -.225E+02 0.192E+02
   0.305E+03 0.837E+02 0.372E+02   -.320E+03 -.971E+02 -.111E+02   0.150E+02 0.133E+02 -.262E+02
   -.209E+02 0.196E+03 0.214E+02   0.216E+02 -.196E+03 0.221E+01   -.715E+00 0.154E+00 -.235E+02
   0.359E+03 0.126E+03 0.152E+03   -.380E+03 -.143E+03 -.145E+03   0.205E+02 0.172E+02 -.635E+01
   0.307E+03 -.133E+02 0.574E+02   -.337E+03 0.113E+02 -.620E+02   0.311E+02 0.197E+01 0.444E+01
   -.267E+03 0.456E+03 -.974E+02   0.278E+03 -.480E+03 0.106E+03   -.112E+02 0.237E+02 -.826E+01
   -.957E+02 0.387E+03 0.258E+02   0.100E+03 -.410E+03 -.204E+02   -.433E+01 0.232E+02 -.565E+01
   -.226E+03 -.224E+03 0.351E+02   0.248E+03 0.236E+03 -.782E+01   -.219E+02 -.123E+02 -.271E+02
   -.180E+03 -.247E+03 0.557E+02   0.184E+03 0.261E+03 -.325E+02   -.369E+01 -.144E+02 -.233E+02
   -.594E+02 -.119E+03 0.614E+02   0.563E+02 0.110E+03 -.421E+02   0.300E+01 0.934E+01 -.194E+02
 -----------------------------------------------------------------------------------------------
   -.135E+02 -.241E+02 -.240E+01   -.355E-13 0.000E+00 0.234E-12   0.131E+02 0.240E+02 0.270E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.86794      7.25529      7.93563         0.044296     -0.135171     -0.060228
     -1.20118      2.69714     12.28103         0.000662      0.054100     -0.006551
     12.20622      2.84412      1.56339         0.227014     -0.032164      0.102588
      2.69309     10.13507      5.41126         0.129944     -0.010244      0.199389
      4.01813      3.79610      6.27896        -0.095376     -0.115355     -0.168116
     -1.25692     10.52816     10.81853         0.026700      0.298574      0.222812
      5.12085      9.23998      1.60341         0.065532     -0.028289      0.004544
      8.30396      1.39986      3.05848        -0.023077      0.009506      0.045812
      8.66102      9.02917     12.70351         0.037255     -0.031314     -0.174316
     -3.70807     11.59792     12.65690         0.218757      0.018643     -0.039968
      5.58727      8.97062     12.46775        -0.024456      0.045696     -0.159818
      8.31291      9.21337      1.73114         0.045540     -0.054842     -0.077832
      1.46317      2.75079      1.69398        -0.057466     -0.027300     -0.039410
     -1.24813      5.22828      7.56480         0.132842     -0.022499     -0.129938
      9.75490      4.14326      3.26011         0.075977      0.032859     -0.059366
      5.36690      1.42501      3.00712        -0.034841     -0.081143      0.089133
      1.75880      5.25118     10.87580         0.026255      0.214316      0.136853
      8.57433      1.31939      6.00973        -0.041136      0.068931      0.104247
     -1.48958     10.54633      7.82619         0.018302      0.082241      0.040032
      5.21932      6.86617      3.43352         0.077129     -0.102476      0.081830
      1.83479     10.59498     10.85831        -0.204332     -0.043825      0.012879
     -2.70786      7.86822     10.71093        -0.092945     -0.001419      0.001289
      8.49027      6.42534      6.49218         0.004215     -0.115617     -0.007646
     -1.29624      5.19670     10.79123         0.105610      0.096825      0.005893
      5.61809      1.34759      6.23596         0.181927     -0.037830     -0.017551
      5.41789      6.54952      6.58436        -0.013393     -0.200114     -0.062901
     -2.90768      7.76087      7.57266         0.036511      0.028759     -0.006302
      3.73851      4.01432      3.25176         0.050716      0.174587     -0.318373
      3.22901      7.92736     10.89903         0.055273     -0.059691      0.105576
     10.22526      3.95945      6.32316        -0.044382      0.050789      0.030900
      2.96798      0.07765      1.87828        -0.126088     -0.002576     -0.056876
      1.80368      5.17763      7.62233         0.417402     -0.247967      0.041779
      1.68170     10.30737      7.70619        -0.140148     -0.244028     -0.607332
      1.85565      2.63001     12.40800        -0.173972     -0.027879     -0.036289
      8.22497      6.65820      3.29380        -0.050650      0.114371      0.039502
     11.08080      0.06943     12.29884         0.184049     -0.059589      0.221758
     10.72423      0.25392      1.39272         0.263311     -0.316909      0.061658
     11.94544      1.15754      1.52737         0.005090      0.012363     -0.031875
     -1.34195      8.91747     10.61455        -0.024618     -0.150100     -0.041655
      0.10100      5.36571     11.37627        -0.146380      0.022072      0.183757
     -1.83663      6.77898      7.03571        -0.062917     -0.094000     -0.013999
      2.44695      6.40048      7.00875        -0.002742      0.120140     -0.208955
      7.03759      1.59135      6.78448        -0.122576     -0.000651     -0.053419
      5.20752     10.71425     12.06957        -0.095848      0.155016      0.006931
      6.63281      9.67462      1.83690        -0.152381      0.002891      0.023400
     -5.07429     10.58136     12.66547        -0.019771     -0.037776      0.025672
      8.52262      2.93616      3.41917        -0.089942     -0.002153     -0.021188
      5.12518      4.96778      6.36610         0.018402      0.086380      0.059841
      4.73047      3.03416      2.64076        -0.036623      0.016281     -0.001898
      2.43274      9.08988     11.50189        -0.102992      0.182073      0.016574
      0.22459     10.07010      7.48672         0.171806      0.081305      0.164981
      9.17899      4.87387      6.98491         0.030933     -0.042301     -0.057613
      0.34943      2.39577     11.94838         0.023072     -0.019255      0.020004
      1.97265      1.19810      2.24879         0.056612     -0.078270      0.001740
      6.78518      6.45223      2.78821         0.072849     -0.015510      0.098873
     10.99084      3.51168      2.26747        -0.173222      0.117799      0.059463
     -2.29185     11.08779     11.88511        -0.038278     -0.025309      0.028319
     -1.81963      3.78922     11.25344         0.015007     -0.140851      0.033552
     11.55490      4.03556      7.07283        -0.038504     -0.036901      0.014820
      6.71033      3.04502      9.84942        -0.005232     -0.049335     -0.087703
     -1.75763     11.77000      6.58257        -0.028985     -0.020253     -0.110048
      4.69230      8.03688     11.27365         0.029950     -0.040744      0.185042
      4.53134      8.23564      2.70855        -0.025431      0.239686     -0.158757
      4.18298      0.19269      2.81189         0.025569      0.051509      0.041348
     -4.20995      7.60695      6.77683        -0.069224     -0.114130      0.040688
      2.36453      3.81080     11.60198         0.177889     -0.001018     -0.013890
      2.39806      3.96608      2.55094         0.138023     -0.002097      0.125674
      9.85912      0.04653     11.43391        -0.137668      0.007034     -0.123931
      8.67216      8.08322      3.05555         0.007773     -0.078918      0.060804
      2.20838     11.43374      6.63130         0.038205     -0.110618      0.187513
      2.71530      3.93853      7.22425        -0.323573      0.211623      0.094881
     -4.06153      8.37930     11.55123        -0.006824      0.041951      0.071137
      9.49459      0.86957      2.00402        -0.159360      0.037012      0.012003
     -0.18920      2.98466      2.06968        -0.010688     -0.018002      0.000351
      0.25141     10.94729     11.26260         0.137897     -0.052685     -0.198363
     -2.24806      6.23251     11.29748         0.050154      0.093033     -0.049835
      0.41829      4.94152      7.06522        -0.248677     -0.057858     -0.189088
      2.45768      9.20008      6.86114         0.043567      0.226884     -0.058110
      4.69441      2.43731      6.86178        -0.002460      0.113383     -0.011623
      7.19649      8.62962     12.16058        -0.005202      0.028834      0.029073
      4.16083     10.65844      1.91487        -0.055286      0.215063     -0.063549
      2.61921      1.40607     12.03607         0.099651     -0.156307      0.037636
      9.15045      5.64529      2.62262        -0.005401     -0.016288     -0.018081
      6.84816      6.60108      7.13954         0.019456      0.013648      0.012753
      6.91334      1.07104      2.36405         0.203595      0.052594      0.025074
     -2.40390      9.17707      7.32828        -0.079938      0.041684     -0.004345
      2.65939      6.60646     11.42215         0.057945      0.049335      0.049203
      4.25280      5.42954      3.26006        -0.125197     -0.211385      0.073588
     11.78399      1.41435     12.06315         0.043533      0.007538      0.012564
     -4.51913     10.50572      2.05434         0.059104      0.081738      0.004533
      9.74319      2.49550      6.43463         0.036497      0.043944     -0.035238
     -1.46833      3.14164     13.77332         0.027127      0.013399     -0.041705
     -1.53740     11.22341      9.36325        -0.105739     -0.053151     -0.089669
     -1.19671      5.11748      9.28407        -0.130200      0.013747     -0.054332
      3.08852      8.01728      9.38330        -0.123838      0.110041     -0.256534
      5.62771      1.55763      4.74587         0.034962     -0.027820      0.136116
      4.75318      8.83590      0.10882        -0.012934      0.023891      0.067207
      3.45265      0.29613      0.45225        -0.063681      0.018393      0.077438
     10.44651      4.35896      4.87276        -0.025822     -0.025043      0.113497
      5.31530      7.17016      5.18926         0.002111      0.061655     -0.013735
     -3.17127      7.47120      9.03251        -0.039994     -0.040600      0.016623
      1.80818      5.19009      9.13439         0.026546     -0.082706      0.203252
      3.49703      3.58258      4.75442         0.029641      0.011811      0.172749
     10.49345      0.12018     13.79176         0.050443     -0.053997     -0.204091
      8.74921      8.45151      0.26867         0.001015      0.053045      0.087944
      8.57977      0.57941      4.44888        -0.032394     -0.062634     -0.208766
      2.17610     10.63977      9.05914         0.021961      0.048519      0.225790
      1.84433      2.96056     13.88816        -0.037604     -0.046306      0.081782
      8.23909      6.36042      4.80021        -0.091192     -0.034304     -0.081855
 -----------------------------------------------------------------------------------
    total drift:                               -0.439832     -0.064476      0.295421


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -995.97679407 eV

  energy  without entropy=     -995.97555876  energy(sigma->0) =     -995.97617641
 
 d Force = 0.2532572E-01[ 0.171E-01, 0.335E-01]  d Energy = 0.2398819E-01 0.134E-02
 d Force =-0.1892813E+02[-0.180E+02,-0.199E+02]  d Ewald  =-0.1961646E+02 0.688E+00


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


    POTLOK:  cpu time      2.2141: real time      2.2198


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


 stress matrix after NEB project (eV)
     -1.84997      0.18995      0.61775
      0.19057     -1.44305     -0.21616
      0.61598     -0.21353     -0.68967
  FORCES: max atom, RMS     0.669360    0.189583
  FORCE total and by dimension    1.979301    0.607332
  Stress total and by dimension    2.627968    1.849970


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


    WAVPRE:  cpu time      0.0193: real time      0.0195
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      44274.59 KBytes
  max/ min on nodes  :       1633.05        991.55

    ORTHCH:  cpu time      0.1812: real time      0.1816
    POTLOK:  cpu time      2.2478: real time      2.2536
    EDDIAG:  cpu time      0.5684: real time      0.5721
     LOOP+:  cpu time    200.8980: real time    201.4558


--------------------------------------- Ionic step       14  -------------------------------------------




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


    TRIAL :  cpu time      2.7825: real time      2.7941
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7905: real time      2.8021

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4037247E-01  (-0.4150712E+00)
 number of electron     771.0000060 magnetization       2.9951320
 augmentation part      163.7966076 magnetization       0.8943755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.12919523
  Ewald energy   TEWEN  =     -6823.41739759
  -Hartree energ DENC   =    -62873.33729794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.92018359
  PAW double counting   =     84255.44211742   -91690.71165269
  entropy T*S    EENTRO =        -0.00114624
  eigenvalues    EBANDS =    -21652.23725698
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.93641359 eV

  energy without entropy =     -995.93526735  energy(sigma->0) =     -995.93584047


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




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


    TRIAL :  cpu time      3.2492: real time      3.2569
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.2513: real time      3.2591

 eigenvalue-minimisations  :  3610
 total energy-change (2. order) :-0.4197609E-01  (-0.4197608E-01)
 number of electron     771.0000060 magnetization       2.9951320
 augmentation part      163.7966076 magnetization       0.8943755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.12919523
  Ewald energy   TEWEN  =     -6823.41739759
  -Hartree energ DENC   =    -62873.33729794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.92018359
  PAW double counting   =     84255.44211742   -91690.71165269
  entropy T*S    EENTRO =        -0.00114700
  eigenvalues    EBANDS =    -21652.27923231
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97838969 eV

  energy without entropy =     -995.97724269  energy(sigma->0) =     -995.97781619


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




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


    TRIAL :  cpu time      3.2997: real time      3.3075
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3016: real time      3.3094

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.1258385E-02  (-0.1258386E-02)
 number of electron     771.0000060 magnetization       2.9951320
 augmentation part      163.7966076 magnetization       0.8943755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.12919523
  Ewald energy   TEWEN  =     -6823.41739759
  -Hartree energ DENC   =    -62873.33729794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.92018359
  PAW double counting   =     84255.44211742   -91690.71165269
  entropy T*S    EENTRO =        -0.00114701
  eigenvalues    EBANDS =    -21652.28049068
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97964807 eV

  energy without entropy =     -995.97850106  energy(sigma->0) =     -995.97907457


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    TRIAL :  cpu time      2.9746: real time      2.9816
    CORREC:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9777: real time      2.9848

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) :-0.8387305E-04  (-0.8387313E-04)
 number of electron     771.0000060 magnetization       2.9951320
 augmentation part      163.7966076 magnetization       0.8943755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.12919523
  Ewald energy   TEWEN  =     -6823.41739759
  -Hartree energ DENC   =    -62873.33729794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.92018359
  PAW double counting   =     84255.44211742   -91690.71165269
  entropy T*S    EENTRO =        -0.00114701
  eigenvalues    EBANDS =    -21652.28057455
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97973194 eV

  energy without entropy =     -995.97858493  energy(sigma->0) =     -995.97915844


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    TRIAL :  cpu time      2.2441: real time      2.2494
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      2.3855: real time      2.3915

 eigenvalue-minimisations  :  2060
 total energy-change (2. order) :-0.6074653E-05  (-0.6074246E-05)
 number of electron     771.0000065 magnetization       2.9955314
 augmentation part      163.7978433 magnetization       0.8945078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.12919523
  Ewald energy   TEWEN  =     -6823.41739759
  -Hartree energ DENC   =    -62873.33729794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.92018359
  PAW double counting   =     84255.44211742   -91690.71165269
  entropy T*S    EENTRO =        -0.00114701
  eigenvalues    EBANDS =    -21652.28058063
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97973802 eV

  energy without entropy =     -995.97859101  energy(sigma->0) =     -995.97916451


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4512: real time      0.4523
    SETDIJ:  cpu time      1.7562: real time      1.7603
    TRIAL :  cpu time      1.8954: real time      1.9005
    CORREC:  cpu time      3.1446: real time      3.1530
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.3937: real time      7.4128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2079948E-02  (-0.8183729E-04)
 number of electron     771.0000065 magnetization       2.9954078
 augmentation part      163.7996038 magnetization       0.8944676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.12919523
  Ewald energy   TEWEN  =     -6823.41739759
  -Hartree energ DENC   =    -62873.01251779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.90491566
  PAW double counting   =     84260.37273177   -91695.67586192
  entropy T*S    EENTRO =        -0.00117450
  eigenvalues    EBANDS =    -21652.55441802
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97765807 eV

  energy without entropy =     -995.97648357  energy(sigma->0) =     -995.97707082


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5295: real time      0.5310
    SETDIJ:  cpu time      1.7408: real time      1.7451
    TRIAL :  cpu time      1.8569: real time      1.8621
    CORREC:  cpu time      3.1315: real time      3.1400
    CHARGE:  cpu time      0.1411: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time      7.4009: real time      7.4212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8669593E-04  (-0.3463017E-03)
 number of electron     771.0000065 magnetization       2.9948056
 augmentation part      163.7972682 magnetization       0.8939263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.12919523
  Ewald energy   TEWEN  =     -6823.41739759
  -Hartree energ DENC   =    -62873.41081488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.91957307
  PAW double counting   =     84260.73241045   -91696.22261587
  entropy T*S    EENTRO =        -0.00130673
  eigenvalues    EBANDS =    -21651.98376227
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97774477 eV

  energy without entropy =     -995.97643804  energy(sigma->0) =     -995.97709140


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4512: real time      0.4523
    SETDIJ:  cpu time      1.7510: real time      1.7556
    TRIAL :  cpu time      1.9037: real time      1.9092
    CORREC:  cpu time      3.2055: real time      3.2141
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.4555: real time      7.4757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3403641E-03  (-0.7352604E-04)
 number of electron     771.0000065 magnetization       2.9947363
 augmentation part      163.7965924 magnetization       0.8938418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.12919523
  Ewald energy   TEWEN  =     -6823.41739759
  -Hartree energ DENC   =    -62873.41311802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.91604638
  PAW double counting   =     84260.40905997   -91695.68586377
  entropy T*S    EENTRO =        -0.00132184
  eigenvalues    EBANDS =    -21652.19154221
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97808513 eV

  energy without entropy =     -995.97676329  energy(sigma->0) =     -995.97742421


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4524: real time      0.4535
    SETDIJ:  cpu time      1.8038: real time      1.8086
    TRIAL :  cpu time      1.8833: real time      1.8886
    CORREC:  cpu time      3.2059: real time      3.2144
    CHARGE:  cpu time      0.1392: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.4857: real time      7.5061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7262603E-04  (-0.7312180E-04)
 number of electron     771.0000065 magnetization       2.9946799
 augmentation part      163.7987732 magnetization       0.8938445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.12919523
  Ewald energy   TEWEN  =     -6823.41739759
  -Hartree energ DENC   =    -62873.21823579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.90894559
  PAW double counting   =     84260.11961011   -91695.29098306
  entropy T*S    EENTRO =        -0.00133422
  eigenvalues    EBANDS =    -21652.48481201
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97815776 eV

  energy without entropy =     -995.97682353  energy(sigma->0) =     -995.97749064


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4535: real time      0.4546
    SETDIJ:  cpu time      1.8023: real time      1.8072
    TRIAL :  cpu time      1.8913: real time      1.8968
    CORREC:  cpu time      3.1278: real time      3.1362
    CHARGE:  cpu time      0.1706: real time      0.1710
    --------------------------------------------
      LOOP:  cpu time      7.4465: real time      7.4669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8458321E-04  (-0.6078380E-04)
 number of electron     771.0000065 magnetization       2.9947286
 augmentation part      163.7991193 magnetization       0.8938419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.12919523
  Ewald energy   TEWEN  =     -6823.41739759
  -Hartree energ DENC   =    -62873.45671283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.91863813
  PAW double counting   =     84260.28953423   -91695.62981165
  entropy T*S    EENTRO =        -0.00132389
  eigenvalues    EBANDS =    -21652.08719525
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97824234 eV

  energy without entropy =     -995.97691845  energy(sigma->0) =     -995.97758040


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5375: real time      0.5390
    SETDIJ:  cpu time      1.8143: real time      1.8188
    TRIAL :  cpu time      1.8945: real time      1.8999
    CORREC:  cpu time      3.1672: real time      3.1757
    CHARGE:  cpu time      0.1536: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      7.5679: real time      7.5889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6661916E-04  (-0.2111449E-04)
 number of electron     771.0000065 magnetization       2.9947939
 augmentation part      163.7984055 magnetization       0.8938531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.12919523
  Ewald energy   TEWEN  =     -6823.41739759
  -Hartree energ DENC   =    -62873.43538209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.91771894
  PAW double counting   =     84260.23524545   -91695.59068243
  entropy T*S    EENTRO =        -0.00130983
  eigenvalues    EBANDS =    -21652.09252419
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97830896 eV

  energy without entropy =     -995.97699913  energy(sigma->0) =     -995.97765404


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5183: real time      0.5195
    SETDIJ:  cpu time      1.7643: real time      1.7689
    TRIAL :  cpu time      1.9218: real time      1.9271
    CORREC:  cpu time      3.1625: real time      3.1709
    CHARGE:  cpu time      0.1388: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.5068: real time      7.5269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1556023E-04  (-0.3265145E-04)
 number of electron     771.0000065 magnetization       2.9949230
 augmentation part      163.7978695 magnetization       0.8939444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.12919523
  Ewald energy   TEWEN  =     -6823.41739759
  -Hartree energ DENC   =    -62873.34069559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.91443700
  PAW double counting   =     84260.13927796   -91695.43768042
  entropy T*S    EENTRO =        -0.00128201
  eigenvalues    EBANDS =    -21652.24099288
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97832452 eV

  energy without entropy =     -995.97704251  energy(sigma->0) =     -995.97768352


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




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4474: real time      0.4487
    SETDIJ:  cpu time      1.7830: real time      1.7874
    TRIAL :  cpu time      1.8873: real time      1.8926
    CORREC:  cpu time      3.1751: real time      3.1835
    CHARGE:  cpu time      0.1403: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.4344: real time      7.4546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2959969E-04  (-0.1961293E-04)
 number of electron     771.0000065 magnetization       2.9950049
 augmentation part      163.7975619 magnetization       0.8940301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.12919523
  Ewald energy   TEWEN  =     -6823.41739759
  -Hartree energ DENC   =    -62873.36129459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.91642218
  PAW double counting   =     84260.18224252   -91695.47202085
  entropy T*S    EENTRO =        -0.00126431
  eigenvalues    EBANDS =    -21652.23106062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97835412 eV

  energy without entropy =     -995.97708981  energy(sigma->0) =     -995.97772196


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




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


    POTLOK:  cpu time      0.4541: real time      0.4552
    SETDIJ:  cpu time      1.7975: real time      1.8022
    TRIAL :  cpu time      1.8959: real time      1.9014
    CORREC:  cpu time      3.1688: real time      3.1772
    CHARGE:  cpu time      0.1439: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.4614: real time      7.4815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1670641E-04  (-0.1753147E-04)
 number of electron     771.0000065 magnetization       2.9950947
 augmentation part      163.7970919 magnetization       0.8941330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.12919523
  Ewald energy   TEWEN  =     -6823.41739759
  -Hartree energ DENC   =    -62873.35672609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.91698410
  PAW double counting   =     84260.19380331   -91695.47459916
  entropy T*S    EENTRO =        -0.00124490
  eigenvalues    EBANDS =    -21652.24520792
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97837082 eV

  energy without entropy =     -995.97712593  energy(sigma->0) =     -995.97774838


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




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5320: real time      0.5335
    SETDIJ:  cpu time      1.7959: real time      1.8004
    TRIAL :  cpu time      1.8282: real time      1.8335
    CORREC:  cpu time      3.1404: real time      3.1488
    CHARGE:  cpu time      0.1413: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      7.4392: real time      7.4595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1739927E-04  (-0.2154029E-04)
 number of electron     771.0000065 magnetization       2.9951608
 augmentation part      163.7979633 magnetization       0.8942196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.12919523
  Ewald energy   TEWEN  =     -6823.41739759
  -Hartree energ DENC   =    -62873.25875305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.91375790
  PAW double counting   =     84260.11241523   -91695.35273446
  entropy T*S    EENTRO =        -0.00123089
  eigenvalues    EBANDS =    -21652.38046819
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97838822 eV

  energy without entropy =     -995.97715734  energy(sigma->0) =     -995.97777278


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




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4506: real time      0.4517
    SETDIJ:  cpu time      1.8115: real time      1.8162
    TRIAL :  cpu time      1.8979: real time      1.9031
    CORREC:  cpu time      3.1893: real time      3.1978
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.4899: real time      7.5098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1961067E-04  (-0.1229156E-04)
 number of electron     771.0000065 magnetization       2.9951521
 augmentation part      163.7974549 magnetization       0.8941553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.12919523
  Ewald energy   TEWEN  =     -6823.41739759
  -Hartree energ DENC   =    -62873.35006422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.91734405
  PAW double counting   =     84260.25221502   -91695.57888898
  entropy T*S    EENTRO =        -0.00123279
  eigenvalues    EBANDS =    -21652.20642207
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97840783 eV

  energy without entropy =     -995.97717504  energy(sigma->0) =     -995.97779144


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




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4508: real time      0.4519
    SETDIJ:  cpu time      1.7748: real time      1.7795
    TRIAL :  cpu time      1.8946: real time      1.8999
    CORREC:  cpu time      3.1517: real time      3.1601
    CHARGE:  cpu time      0.1402: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.4129: real time      7.4351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1143925E-04  (-0.1182644E-04)
 number of electron     771.0000065 magnetization       2.9950467
 augmentation part      163.7976606 magnetization       0.8939769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.12919523
  Ewald energy   TEWEN  =     -6823.41739759
  -Hartree energ DENC   =    -62873.26424016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.91390867
  PAW double counting   =     84260.16197528   -91695.43805562
  entropy T*S    EENTRO =        -0.00125604
  eigenvalues    EBANDS =    -21652.33941390
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97841927 eV

  energy without entropy =     -995.97716324  energy(sigma->0) =     -995.97779126


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




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4551
    SETDIJ:  cpu time      1.7779: real time      1.7825
    TRIAL :  cpu time      1.9196: real time      1.9250
    CORREC:  cpu time      3.1848: real time      3.1933
    EDDIAG:  cpu time      0.5343: real time      0.5356
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      8.0263: real time      8.0483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9206677E-05  (-0.7020143E-05)
 number of electron     771.0000065 magnetization       2.9950445
 augmentation part      163.7975589 magnetization       0.8939983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.12919523
  Ewald energy   TEWEN  =     -6823.41739759
  -Hartree energ DENC   =    -62873.33075392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.91561952
  PAW double counting   =     84260.22511395   -91695.52382878
  entropy T*S    EENTRO =        -0.00125655
  eigenvalues    EBANDS =    -21652.25196246
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.97842848 eV

  energy without entropy =     -995.97717194  energy(sigma->0) =     -995.97780021


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


  average scaling for gradient   0.4671


 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 -90.3440       2 -54.0209       3 -52.7207       4 -54.6367       5 -54.3795
       6 -50.7153       7 -51.9313       8 -52.7450       9 -50.1318      10-103.8340
      11-104.3503      12-103.9726      13-105.2741      14-105.8913      15-104.9351
      16-105.4034      17-105.7390      18-106.5141      19-105.3239      20-105.3066
      21-105.4985      22-104.0903      23-105.7219      24 -85.0662      25 -85.5105
      26 -84.8339      27 -84.5062      28 -85.2866      29 -84.3385      30 -84.9628
      31 -84.0037      32 -85.3063      33 -86.4309      34 -84.9843      35 -84.2020
      36 -85.9755      37 -86.3081      38-126.4341      39-122.8705      40-125.2991
      41-124.9316      42-125.1925      43-125.8227      44-125.4826      45-123.3057
      46-122.3859      47-124.1521      48-126.4633      49-125.3114      50-124.8055
      51-126.1848      52-125.1264      53-126.1416      54-124.4786      55-124.5812
      56-124.1207      57-122.5627      58-126.1550      59-125.1816      60-125.6815
      61-125.4675      62-124.4598      63-123.7675      64-124.4827      65-124.8613
      66-125.1837      67-125.1980      68-125.7230      69-124.1694      70-127.6138
      71-126.3620      72-122.3810      73-126.5811      74-124.0753      75-123.1149
      76-124.8129      77-125.6015      78-126.8945      79-126.4942      80-122.4135
      81-126.1299      82-124.6756      83-124.4843      84-125.4574      85-124.1036
      86-124.9041      87-124.9049      88-125.3593      89-126.7531      90-124.1814
      91-125.5910      92-125.5139      93-123.0490      94-125.3995      95-124.7626
      96-125.5559      97-123.4805      98-124.1228      99-124.9735     100-125.4116
     101-124.4466     102-125.6154     103-126.4424     104-127.3069     105-122.1963
     106-124.9147     107-126.4760     108-125.2258     109-124.7720
 
 
 
 E-fermi :  -0.8893     XC(G=0):  -6.7849     alpha+bet : -6.1936

 Fermi energy:        -0.8893133385

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5820      1.00000
      2    -140.3268      1.00000
      3    -139.9672      1.00000
      4    -138.6801      1.00000
      5    -138.6544      1.00000
      6    -137.8664      1.00000
      7    -136.6513      1.00000
      8    -136.0637      1.00000
      9    -118.2846      1.00000
     10    -107.3343      1.00000
     11    -106.7149      1.00000
     12    -106.5634      1.00000
     13    -106.5454      1.00000
     14    -106.3211      1.00000
     15    -106.2249      1.00000
     16    -106.1457      1.00000
     17    -106.1302      1.00000
     18    -106.1001      1.00000
     19    -105.7566      1.00000
     20    -105.1734      1.00000
     21    -104.9138      1.00000
     22    -104.7946      1.00000
     23    -104.6569      1.00000
     24     -94.8718      1.00000
     25     -94.8049      1.00000
     26     -94.7022      1.00000
     27     -94.5502      1.00000
     28     -94.5466      1.00000
     29     -94.5417      1.00000
     30     -94.2101      1.00000
     31     -94.1814      1.00000
     32     -94.1617      1.00000
     33     -92.9616      1.00000
     34     -92.9292      1.00000
     35     -92.8821      1.00000
     36     -92.8650      1.00000
     37     -92.8439      1.00000
     38     -92.8068      1.00000
     39     -92.1623      1.00000
     40     -92.0453      1.00000
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     49     -74.3734      1.00000
     50     -73.4123      1.00000
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     52     -67.0407      1.00000
     53     -67.0165      1.00000
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     56     -66.4281      1.00000
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    387      -0.9884      0.99752
    388       0.6279      0.00000
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    478       8.3994      0.00000
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    511       9.4484      0.00000
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    519       9.7050      0.00000
    520       9.7747      0.00000
 Fermi energy:        -0.8893133385

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5820      1.00000
      2    -140.3266      1.00000
      3    -139.9672      1.00000
      4    -138.6801      1.00000
      5    -138.6545      1.00000
      6    -137.8665      1.00000
      7    -136.6513      1.00000
      8    -136.0637      1.00000
      9    -117.3300      1.00000
     10    -107.3343      1.00000
     11    -106.7149      1.00000
     12    -106.5634      1.00000
     13    -106.5447      1.00000
     14    -106.3211      1.00000
     15    -106.2249      1.00000
     16    -106.1457      1.00000
     17    -106.1298      1.00000
     18    -106.1001      1.00000
     19    -105.7566      1.00000
     20    -105.1734      1.00000
     21    -104.9138      1.00000
     22    -104.7946      1.00000
     23    -104.6570      1.00000
     24     -94.8719      1.00000
     25     -94.8049      1.00000
     26     -94.7022      1.00000
     27     -94.5502      1.00000
     28     -94.5464      1.00000
     29     -94.5416      1.00000
     30     -94.2101      1.00000
     31     -94.1814      1.00000
     32     -94.1617      1.00000
     33     -92.9616      1.00000
     34     -92.9292      1.00000
     35     -92.8822      1.00000
     36     -92.8649      1.00000
     37     -92.8439      1.00000
     38     -92.8068      1.00000
     39     -92.1623      1.00000
     40     -92.0453      1.00000
     41     -92.0387      1.00000
     42     -90.8772      1.00000
     43     -90.8674      1.00000
     44     -90.8531      1.00000
     45     -90.2857      1.00000
     46     -90.2782      1.00000
     47     -90.2707      1.00000
     48     -73.2545      1.00000
     49     -73.2267      1.00000
     50     -73.1028      1.00000
     51     -67.1295      1.00000
     52     -67.0407      1.00000
     53     -67.0165      1.00000
     54     -66.4683      1.00000
     55     -66.4355      1.00000
     56     -66.4279      1.00000
     57     -66.3139      1.00000
     58     -66.2943      1.00000
     59     -66.2915      1.00000
     60     -66.2790      1.00000
     61     -66.2675      1.00000
     62     -66.2493      1.00000
     63     -66.1028      1.00000
     64     -66.0602      1.00000
     65     -66.0023      1.00000
     66     -65.9829      1.00000
     67     -65.9490      1.00000
     68     -65.9257      1.00000
     69     -65.9076      1.00000
     70     -65.8912      1.00000
     71     -65.8815      1.00000
     72     -65.8660      1.00000
     73     -65.8464      1.00000
     74     -65.8358      1.00000
     75     -65.8177      1.00000
     76     -65.8136      1.00000
     77     -65.8020      1.00000
     78     -65.5053      1.00000
     79     -65.4825      1.00000
     80     -65.4693      1.00000
     81     -64.9566      1.00000
     82     -64.9027      1.00000
     83     -64.8441      1.00000
     84     -64.6869      1.00000
     85     -64.6449      1.00000
     86     -64.5935      1.00000
     87     -64.5561      1.00000
     88     -64.5305      1.00000
     89     -64.4841      1.00000
     90     -64.4288      1.00000
     91     -64.3895      1.00000
     92     -64.3365      1.00000
     93     -26.0873      1.00000
     94     -25.9736      1.00000
     95     -25.1010      1.00000
     96     -24.9713      1.00000
     97     -24.7623      1.00000
     98     -24.6510      1.00000
     99     -24.5972      1.00000
    100     -24.3382      1.00000
    101     -24.1887      1.00000
    102     -24.0469      1.00000
    103     -23.8208      1.00000
    104     -23.7732      1.00000
    105     -23.7105      1.00000
    106     -23.6788      1.00000
    107     -23.5523      1.00000
    108     -23.3989      1.00000
    109     -23.3630      1.00000
    110     -23.2598      1.00000
    111     -23.2103      1.00000
    112     -23.1042      1.00000
    113     -23.0249      1.00000
    114     -22.9553      1.00000
    115     -22.7413      1.00000
    116     -22.6619      1.00000
    117     -22.5982      1.00000
    118     -22.4047      1.00000
    119     -22.3574      1.00000
    120     -22.3371      1.00000
    121     -22.2851      1.00000
    122     -22.2536      1.00000
    123     -22.2468      1.00000
    124     -22.1984      1.00000
    125     -22.0260      1.00000
    126     -21.9746      1.00000
    127     -21.9406      1.00000
    128     -21.8945      1.00000
    129     -21.8557      1.00000
    130     -21.8221      1.00000
    131     -21.7362      1.00000
    132     -21.7160      1.00000
    133     -21.6933      1.00000
    134     -21.6568      1.00000
    135     -21.5599      1.00000
    136     -21.5529      1.00000
    137     -21.4511      1.00000
    138     -21.4405      1.00000
    139     -21.4007      1.00000
    140     -21.2337      1.00000
    141     -21.1997      1.00000
    142     -21.1481      1.00000
    143     -21.1235      1.00000
    144     -21.1216      1.00000
    145     -21.0368      1.00000
    146     -21.0064      1.00000
    147     -20.8594      1.00000
    148     -20.8209      1.00000
    149     -20.7607      1.00000
    150     -20.6313      1.00000
    151     -20.6020      1.00000
    152     -20.3970      1.00000
    153     -20.2660      1.00000
    154     -20.2535      1.00000
    155     -19.8414      1.00000
    156     -19.6903      1.00000
    157     -19.4916      1.00000
    158     -19.2045      1.00000
    159     -19.0225      1.00000
    160     -18.8224      1.00000
    161     -18.5394      1.00000
    162     -18.4833      1.00000
    163     -18.3568      1.00000
    164     -16.3304      1.00000
    165     -14.4773      1.00000
    166     -13.5012      1.00000
    167     -13.2256      1.00000
    168     -12.7896      1.00000
    169     -12.3317      1.00000
    170     -12.2437      1.00000
    171     -12.1371      1.00000
    172     -11.9669      1.00000
    173     -11.8143      1.00000
    174     -11.6224      1.00000
    175     -11.4329      1.00000
    176     -11.3469      1.00000
    177     -11.1745      1.00000
    178     -10.9849      1.00000
    179     -10.8861      1.00000
    180     -10.8098      1.00000
    181     -10.6304      1.00000
    182     -10.6066      1.00000
    183     -10.4622      1.00000
    184     -10.2887      1.00000
    185     -10.1949      1.00000
    186     -10.0451      1.00000
    187      -9.9915      1.00000
    188      -9.8969      1.00000
    189      -9.7857      1.00000
    190      -9.7434      1.00000
    191      -9.6499      1.00000
    192      -9.6240      1.00000
    193      -9.5438      1.00000
    194      -9.4619      1.00000
    195      -9.3725      1.00000
    196      -9.2737      1.00000
    197      -9.1852      1.00000
    198      -9.1185      1.00000
    199      -9.0996      1.00000
    200      -9.0575      1.00000
    201      -8.9996      1.00000
    202      -8.8932      1.00000
    203      -8.6900      1.00000
    204      -8.6688      1.00000
    205      -8.5784      1.00000
    206      -8.4573      1.00000
    207      -8.4494      1.00000
    208      -8.4117      1.00000
    209      -8.3760      1.00000
    210      -8.3283      1.00000
    211      -8.2928      1.00000
    212      -8.2547      1.00000
    213      -8.2129      1.00000
    214      -8.1810      1.00000
    215      -8.1320      1.00000
    216      -8.0266      1.00000
    217      -7.9875      1.00000
    218      -7.9483      1.00000
    219      -7.9021      1.00000
    220      -7.8797      1.00000
    221      -7.8250      1.00000
    222      -7.7792      1.00000
    223      -7.6105      1.00000
    224      -7.5999      1.00000
    225      -7.5534      1.00000
    226      -7.5071      1.00000
    227      -7.3073      1.00000
    228      -7.2787      1.00000
    229      -7.2425      1.00000
    230      -7.1708      1.00000
    231      -7.1378      1.00000
    232      -7.1255      1.00000
    233      -7.0852      1.00000
    234      -6.9710      1.00000
    235      -6.9200      1.00000
    236      -6.9053      1.00000
    237      -6.6878      1.00000
    238      -6.6677      1.00000
    239      -6.6225      1.00000
    240      -6.5943      1.00000
    241      -6.5785      1.00000
    242      -6.5515      1.00000
    243      -6.5271      1.00000
    244      -6.4774      1.00000
    245      -6.4268      1.00000
    246      -6.3933      1.00000
    247      -6.3370      1.00000
    248      -6.3084      1.00000
    249      -6.2845      1.00000
    250      -6.2123      1.00000
    251      -6.1833      1.00000
    252      -6.1291      1.00000
    253      -6.1018      1.00000
    254      -6.0476      1.00000
    255      -6.0386      1.00000
    256      -6.0245      1.00000
    257      -5.9639      1.00000
    258      -5.9431      1.00000
    259      -5.8757      1.00000
    260      -5.8665      1.00000
    261      -5.8478      1.00000
    262      -5.7993      1.00000
    263      -5.7385      1.00000
    264      -5.7081      1.00000
    265      -5.6476      1.00000
    266      -5.5597      1.00000
    267      -5.5595      1.00000
    268      -5.5382      1.00000
    269      -5.4672      1.00000
    270      -5.4457      1.00000
    271      -5.4265      1.00000
    272      -5.4186      1.00000
    273      -5.3854      1.00000
    274      -5.3693      1.00000
    275      -5.3629      1.00000
    276      -5.3077      1.00000
    277      -5.2826      1.00000
    278      -5.2545      1.00000
    279      -5.2240      1.00000
    280      -5.2008      1.00000
    281      -5.1577      1.00000
    282      -5.1456      1.00000
    283      -5.1243      1.00000
    284      -5.1162      1.00000
    285      -5.0904      1.00000
    286      -5.0785      1.00000
    287      -5.0532      1.00000
    288      -5.0311      1.00000
    289      -5.0057      1.00000
    290      -4.9736      1.00000
    291      -4.9500      1.00000
    292      -4.9190      1.00000
    293      -4.8983      1.00000
    294      -4.8562      1.00000
    295      -4.8392      1.00000
    296      -4.8232      1.00000
    297      -4.8116      1.00000
    298      -4.7851      1.00000
    299      -4.7827      1.00000
    300      -4.7660      1.00000
    301      -4.7344      1.00000
    302      -4.7238      1.00000
    303      -4.6759      1.00000
    304      -4.6555      1.00000
    305      -4.5868      1.00000
    306      -4.5694      1.00000
    307      -4.5572      1.00000
    308      -4.5164      1.00000
    309      -4.4916      1.00000
    310      -4.4453      1.00000
    311      -4.4012      1.00000
    312      -4.3950      1.00000
    313      -4.3419      1.00000
    314      -4.3370      1.00000
    315      -4.3056      1.00000
    316      -4.2642      1.00000
    317      -4.2388      1.00000
    318      -4.2193      1.00000
    319      -4.1907      1.00000
    320      -4.1764      1.00000
    321      -4.1586      1.00000
    322      -4.1244      1.00000
    323      -4.0786      1.00000
    324      -4.0453      1.00000
    325      -4.0088      1.00000
    326      -4.0048      1.00000
    327      -3.9798      1.00000
    328      -3.9393      1.00000
    329      -3.9313      1.00000
    330      -3.9225      1.00000
    331      -3.8495      1.00000
    332      -3.8393      1.00000
    333      -3.8158      1.00000
    334      -3.7811      1.00000
    335      -3.7635      1.00000
    336      -3.7161      1.00000
    337      -3.6919      1.00000
    338      -3.6600      1.00000
    339      -3.5925      1.00000
    340      -3.5797      1.00000
    341      -3.5575      1.00000
    342      -3.5375      1.00000
    343      -3.5151      1.00000
    344      -3.4731      1.00000
    345      -3.4178      1.00000
    346      -3.4018      1.00000
    347      -3.3662      1.00000
    348      -3.3466      1.00000
    349      -3.3192      1.00000
    350      -3.2248      1.00000
    351      -3.1818      1.00000
    352      -3.1705      1.00000
    353      -3.1475      1.00000
    354      -3.1114      1.00000
    355      -3.0902      1.00000
    356      -3.0536      1.00000
    357      -2.9933      1.00000
    358      -2.9695      1.00000
    359      -2.9629      1.00000
    360      -2.9216      1.00000
    361      -2.9101      1.00000
    362      -2.8485      1.00000
    363      -2.8218      1.00000
    364      -2.7684      1.00000
    365      -2.7509      1.00000
    366      -2.7124      1.00000
    367      -2.6898      1.00000
    368      -2.6670      1.00000
    369      -2.6191      1.00000
    370      -2.5567      1.00000
    371      -2.5164      1.00000
    372      -2.4738      1.00000
    373      -2.4425      1.00000
    374      -2.4210      1.00000
    375      -2.3621      1.00000
    376      -2.1746      1.00000
    377      -2.1266      1.00000
    378      -2.0253      1.00000
    379      -1.7456      1.00000
    380      -1.6262      1.00000
    381      -1.6155      1.00000
    382      -1.2884      1.00000
    383      -1.1450      1.00000
    384      -0.9841      0.99643
    385      -0.8026      0.00605
    386       0.0058      0.00000
    387       0.0294      0.00000
    388       0.6280      0.00000
    389       2.8019      0.00000
    390       3.4990      0.00000
    391       3.6700      0.00000
    392       4.0088      0.00000
    393       4.3320      0.00000
    394       4.6686      0.00000
    395       4.7319      0.00000
    396       4.8905      0.00000
    397       5.0511      0.00000
    398       5.1219      0.00000
    399       5.1823      0.00000
    400       5.2529      0.00000
    401       5.3798      0.00000
    402       5.4111      0.00000
    403       5.5552      0.00000
    404       5.6062      0.00000
    405       5.6888      0.00000
    406       5.7719      0.00000
    407       5.8110      0.00000
    408       5.8627      0.00000
    409       5.8807      0.00000
    410       5.9446      0.00000
    411       6.0019      0.00000
    412       6.0507      0.00000
    413       6.1512      0.00000
    414       6.1680      0.00000
    415       6.2061      0.00000
    416       6.2571      0.00000
    417       6.2726      0.00000
    418       6.3819      0.00000
    419       6.4088      0.00000
    420       6.4576      0.00000
    421       6.5059      0.00000
    422       6.5786      0.00000
    423       6.5995      0.00000
    424       6.6625      0.00000
    425       6.6867      0.00000
    426       6.7140      0.00000
    427       6.8096      0.00000
    428       6.8719      0.00000
    429       6.9035      0.00000
    430       6.9434      0.00000
    431       6.9512      0.00000
    432       7.0267      0.00000
    433       7.0776      0.00000
    434       7.0954      0.00000
    435       7.1272      0.00000
    436       7.1382      0.00000
    437       7.1787      0.00000
    438       7.2070      0.00000
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    440       7.2893      0.00000
    441       7.3569      0.00000
    442       7.3654      0.00000
    443       7.4292      0.00000
    444       7.4558      0.00000
    445       7.4824      0.00000
    446       7.5247      0.00000
    447       7.5689      0.00000
    448       7.6022      0.00000
    449       7.6202      0.00000
    450       7.6717      0.00000
    451       7.6765      0.00000
    452       7.7135      0.00000
    453       7.7302      0.00000
    454       7.7446      0.00000
    455       7.7883      0.00000
    456       7.8059      0.00000
    457       7.8160      0.00000
    458       7.8273      0.00000
    459       7.8434      0.00000
    460       7.8876      0.00000
    461       7.9301      0.00000
    462       7.9720      0.00000
    463       7.9989      0.00000
    464       8.0291      0.00000
    465       8.0538      0.00000
    466       8.0691      0.00000
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    468       8.1327      0.00000
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    470       8.2026      0.00000
    471       8.2312      0.00000
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    473       8.2604      0.00000
    474       8.2976      0.00000
    475       8.3329      0.00000
    476       8.3882      0.00000
    477       8.3982      0.00000
    478       8.4089      0.00000
    479       8.4811      0.00000
    480       8.5099      0.00000
    481       8.5347      0.00000
    482       8.5623      0.00000
    483       8.5858      0.00000
    484       8.6013      0.00000
    485       8.6574      0.00000
    486       8.6683      0.00000
    487       8.6857      0.00000
    488       8.7239      0.00000
    489       8.7599      0.00000
    490       8.7715      0.00000
    491       8.8041      0.00000
    492       8.8247      0.00000
    493       8.8563      0.00000
    494       8.9106      0.00000
    495       8.9315      0.00000
    496       8.9571      0.00000
    497       8.9880      0.00000
    498       9.0305      0.00000
    499       9.0668      0.00000
    500       9.0784      0.00000
    501       9.1242      0.00000
    502       9.1515      0.00000
    503       9.1931      0.00000
    504       9.2010      0.00000
    505       9.2135      0.00000
    506       9.2395      0.00000
    507       9.2630      0.00000
    508       9.3185      0.00000
    509       9.3838      0.00000
    510       9.3965      0.00000
    511       9.4642      0.00000
    512       9.4674      0.00000
    513       9.5222      0.00000
    514       9.5363      0.00000
    515       9.5659      0.00000
    516       9.5896      0.00000
    517       9.6813      0.00000
    518       9.7024      0.00000
    519       9.7209      0.00000
    520       9.7869      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
-79.603  16.942 -16.821   0.050   0.127  -0.136   0.041   0.107
 16.942   3.716  -6.532  -0.010  -0.022   0.011  -0.008  -0.018
-16.821  -6.532  15.576   0.024   0.049  -0.037   0.025   0.041
  0.050  -0.010   0.024 -75.916  -0.339  -0.091 -66.148  -0.283
  0.127  -0.022   0.049  -0.339 -76.173   0.176  -0.283 -66.359
 -0.136   0.011  -0.037  -0.091   0.176 -76.419  -0.080   0.144
  0.041  -0.008   0.025 -66.148  -0.283  -0.080 -57.689  -0.236
  0.107  -0.018   0.041  -0.283 -66.359   0.144  -0.236 -57.863
 -0.118   0.007  -0.026  -0.080   0.144 -66.569  -0.070   0.118
  0.020  -0.010   0.042   6.837  -0.201  -0.025   3.543  -0.186
  0.060  -0.021   0.049  -0.201   6.659   0.123  -0.186   3.376
 -0.038   0.038  -0.036  -0.025   0.123   6.558  -0.021   0.113
 -0.099   0.010   0.016  -0.085   0.001   0.038  -0.078  -0.001
 -0.359   0.087  -0.076   0.069   0.024   0.001   0.058   0.021
 -0.002   0.011  -0.018  -0.015   0.082   0.044  -0.011   0.073
  0.185  -0.053   0.086   0.001  -0.100   0.099  -0.001  -0.090
 -0.267   0.060  -0.062  -0.012   0.015  -0.092  -0.011   0.010
  0.084  -0.000   0.001   0.044  -0.010  -0.049   0.038  -0.007
  0.377  -0.050  -0.075  -0.054  -0.013  -0.010  -0.045  -0.010
  0.020  -0.008  -0.028   0.021  -0.045  -0.032   0.016  -0.040
 -0.198   0.041   0.022  -0.010   0.056  -0.104  -0.007   0.049
  0.267  -0.038  -0.023   0.000  -0.025   0.068  -0.000  -0.019
 -0.063  -0.005  -0.026  -0.002   0.014   0.056   0.008   0.014
 -0.362  -0.030  -0.050   0.039   0.002   0.014   0.032  -0.000
 -0.034  -0.009   0.008  -0.027   0.013   0.017  -0.024   0.005
  0.193  -0.000   0.023   0.014  -0.014   0.104   0.014  -0.002
 -0.243  -0.008  -0.054   0.006   0.032  -0.042   0.009   0.030
 -0.008  -0.001   0.028  -0.015  -0.016  -0.003  -0.015  -0.013
 -0.008   0.001   0.028  -0.013  -0.014  -0.030  -0.009  -0.012
  0.006  -0.001  -0.021   0.009   0.003  -0.000   0.006  -0.002
  0.012   0.001  -0.037   0.015   0.023   0.004   0.015   0.018
 -0.006   0.000   0.016  -0.000   0.001  -0.016  -0.000   0.003
 -0.009  -0.001   0.030  -0.009  -0.026   0.008  -0.003  -0.024
  0.006   0.001  -0.017   0.019   0.008   0.004   0.016   0.007
  0.001   0.012  -0.005   0.140   0.086   0.011   0.114   0.074
  0.004   0.008   0.004   0.010   0.062   0.237   0.012   0.053
 -0.008  -0.008   0.008  -0.005   0.079   0.003  -0.008   0.059
 -0.009  -0.016   0.009  -0.138  -0.094   0.018  -0.111  -0.083
  0.011   0.005  -0.002   0.003  -0.088   0.097   0.003  -0.069
  0.000   0.014  -0.013  -0.026   0.184  -0.093  -0.015   0.153
 -0.007  -0.010   0.006  -0.081  -0.042   0.030  -0.071  -0.036
 pseudopotential strength for first ion, spin component:           2
-79.556  16.754 -16.684   0.004   0.057  -0.129   0.003   0.051
 16.754   3.719  -6.574   0.011   0.008   0.008   0.012   0.010
-16.684  -6.574  15.550  -0.016  -0.009  -0.031  -0.007  -0.007
  0.004   0.011  -0.016 -75.502  -0.006  -0.015 -65.794   0.005
  0.057   0.008  -0.009  -0.006 -75.465   0.013   0.005 -65.756
 -0.129   0.008  -0.031  -0.015   0.013 -75.507  -0.009   0.012
  0.003   0.012  -0.007 -65.794   0.005  -0.009 -57.387   0.012
  0.051   0.010  -0.007   0.005 -65.756   0.012   0.012 -57.350
 -0.113   0.006  -0.014  -0.009   0.012 -65.791  -0.005   0.011
 -0.041  -0.019   0.051   7.136  -0.086  -0.050   3.797  -0.095
 -0.028  -0.032   0.060  -0.086   7.104  -0.017  -0.095   3.754
 -0.032   0.034  -0.024  -0.050  -0.017   7.071  -0.049  -0.015
 -0.011   0.023  -0.028  -0.101  -0.012  -0.034  -0.088  -0.010
  0.015   0.038  -0.037   0.045   0.008  -0.012   0.042   0.011
  0.028   0.001  -0.002   0.011   0.079   0.048   0.009   0.072
  0.005   0.013  -0.022  -0.012  -0.087  -0.015  -0.010  -0.078
  0.010   0.011  -0.008  -0.023  -0.030  -0.069  -0.021  -0.024
  0.039  -0.011  -0.027   0.065   0.008   0.043   0.057   0.007
  0.079  -0.034  -0.197  -0.019   0.011   0.008  -0.015   0.011
 -0.007  -0.004  -0.047  -0.013  -0.037  -0.036  -0.013  -0.030
 -0.009   0.006   0.067   0.008   0.046   0.037   0.007   0.042
  0.028  -0.015  -0.089   0.010   0.028   0.043   0.005   0.023
 -0.071  -0.021   0.033  -0.034  -0.002  -0.062  -0.024  -0.003
 -0.144  -0.049   0.080  -0.008  -0.028  -0.002  -0.014  -0.031
 -0.003  -0.006   0.008   0.022  -0.005   0.027   0.021  -0.014
 -0.011  -0.011  -0.002  -0.002  -0.005  -0.073  -0.003   0.002
 -0.055  -0.018   0.044   0.004  -0.032  -0.018   0.008  -0.028
 -0.002   0.003   0.000   0.027   0.047  -0.004   0.016   0.037
 -0.003   0.003   0.012   0.038   0.015   0.089   0.035   0.011
  0.005  -0.002  -0.018  -0.003   0.001   0.000  -0.005  -0.006
  0.006  -0.003  -0.011  -0.040  -0.040  -0.020  -0.027  -0.033
 -0.005   0.001   0.018   0.000  -0.008   0.072  -0.000   0.001
 -0.002   0.004   0.000   0.026   0.057  -0.012   0.026   0.041
  0.003  -0.001  -0.005  -0.028  -0.020  -0.030  -0.023  -0.016
  0.010  -0.009   0.019  -0.063  -0.163   0.039  -0.060  -0.146
  0.012  -0.003  -0.014  -0.138  -0.030  -0.246  -0.126  -0.032
 -0.006  -0.001  -0.012   0.024   0.072  -0.007   0.022   0.056
 -0.018   0.005  -0.017   0.090   0.152   0.069   0.088   0.135
  0.011   0.007  -0.016  -0.007   0.019  -0.241  -0.006   0.013
  0.010  -0.013   0.033  -0.152  -0.171   0.043  -0.129  -0.157
 -0.011   0.000  -0.004   0.070   0.074   0.126   0.068   0.066
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.010   0.005   0.000   0.000  -0.004   0.000   0.000   0.004  -0.000  -0.001   0.001  -0.000  -0.002  -0.000   0.001
 -0.010   1.167   0.002   0.200   0.153  -0.179  -0.216  -0.165   0.197   0.006   0.005  -0.008  -0.075  -0.211  -0.045  -0.033
  0.005   0.002   0.000  -0.000  -0.001   0.004  -0.000   0.000  -0.003  -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
  0.000   0.200  -0.000   2.990   0.969  -0.158  -1.053  -1.040   0.174   0.032   0.027  -0.005  -0.173   0.065   0.009  -0.008
  0.000   0.153  -0.001   0.969   4.122  -0.798  -1.040  -2.272   0.864   0.027   0.064  -0.024  -0.029   0.088   0.179  -0.178
 -0.004  -0.179   0.004  -0.158  -0.798   4.067   0.174   0.864  -2.211  -0.004  -0.024   0.064   0.111   0.008   0.004   0.169
  0.000  -0.216  -0.000  -1.053  -1.040   0.174   1.122   1.115  -0.192  -0.030  -0.029   0.005   0.189  -0.071  -0.011   0.009
  0.000  -0.165   0.000  -1.040  -2.272   0.864   1.115   2.432  -0.936  -0.029  -0.064   0.025   0.032  -0.096  -0.196   0.195
  0.004   0.197  -0.003   0.174   0.864  -2.211  -0.192  -0.936   2.364   0.005   0.025  -0.064  -0.119  -0.008  -0.004  -0.182
 -0.000   0.006  -0.000   0.032   0.027  -0.004  -0.030  -0.029   0.005   0.001   0.001  -0.000  -0.005   0.001   0.001  -0.001
 -0.001   0.005  -0.000   0.027   0.064  -0.024  -0.029  -0.064   0.025   0.001   0.002  -0.001  -0.002   0.003   0.006  -0.006
  0.001  -0.008   0.000  -0.005  -0.024   0.064   0.005   0.025  -0.064  -0.000  -0.001   0.002   0.002  -0.000  -0.001   0.003
 -0.000  -0.075  -0.001  -0.173  -0.029   0.111   0.189   0.032  -0.119  -0.005  -0.002   0.002   1.857  -0.017   0.028  -0.223
 -0.002  -0.211   0.001   0.065   0.088   0.008  -0.071  -0.096  -0.008   0.001   0.003  -0.000  -0.017   1.986  -0.007  -0.030
 -0.000  -0.045   0.001   0.009   0.179   0.004  -0.011  -0.196  -0.004   0.001   0.006  -0.001   0.028  -0.007   1.999   0.065
  0.001  -0.033  -0.001  -0.008  -0.178   0.169   0.009   0.195  -0.182  -0.001  -0.006   0.003  -0.223  -0.030   0.065   1.673
 -0.001  -0.067   0.001  -0.083  -0.041  -0.112   0.090   0.045   0.122  -0.002  -0.002  -0.003   0.033   0.001  -0.007   0.065
 -0.001  -0.016   0.000   0.063   0.038   0.073  -0.069  -0.041  -0.080   0.002   0.001   0.002  -0.024  -0.007  -0.001   0.026
 -0.002   0.086   0.000  -0.015  -0.037   0.032   0.016   0.040  -0.034  -0.000  -0.001   0.001  -0.007  -0.036   0.002  -0.007
 -0.000   0.029   0.000  -0.040  -0.092   0.006   0.044   0.100  -0.006  -0.001  -0.003   0.000  -0.001   0.003  -0.042  -0.015
  0.000  -0.068  -0.000   0.039   0.066   0.093  -0.042  -0.072  -0.102   0.001   0.002   0.003   0.025  -0.007  -0.015  -0.002
 -0.001   0.041   0.000   0.035   0.048   0.001  -0.038  -0.052  -0.001   0.001   0.001  -0.000  -0.004   0.006   0.004  -0.013
 -0.000  -0.002  -0.000   0.008   0.005   0.008  -0.008  -0.006  -0.010   0.000   0.000   0.000   0.005  -0.001  -0.000   0.003
  0.000   0.010   0.000  -0.002  -0.005   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.004   0.001  -0.001
  0.000   0.004   0.000  -0.005  -0.011   0.001   0.006   0.012  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.004  -0.002
 -0.000  -0.007  -0.000   0.005   0.009   0.010  -0.006  -0.010  -0.011   0.000   0.000   0.000   0.003  -0.001  -0.002   0.009
  0.000   0.004   0.000   0.004   0.005   0.001  -0.004  -0.006  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.002
  0.001  -0.021  -0.000  -0.039  -0.040  -0.000   0.032   0.041  -0.001  -0.001  -0.001   0.000   0.005  -0.004   0.001  -0.001
  0.001  -0.015  -0.000   0.020   0.044  -0.100  -0.018  -0.051   0.092   0.000   0.001  -0.002  -0.010   0.005   0.000  -0.010
 -0.001   0.016   0.000  -0.036  -0.078   0.024   0.035   0.071  -0.026  -0.001  -0.002   0.001  -0.000  -0.002  -0.003   0.001
 -0.002   0.027   0.000   0.034   0.010  -0.002  -0.025  -0.011  -0.001   0.001   0.000  -0.000  -0.003   0.006  -0.006  -0.004
  0.001  -0.008  -0.000   0.027   0.076  -0.054  -0.029  -0.075   0.054   0.001   0.002  -0.001   0.002  -0.000   0.010  -0.005
  0.001  -0.025  -0.000   0.005  -0.044   0.028   0.004   0.037  -0.025  -0.000  -0.001   0.001  -0.001   0.002  -0.001   0.008
 -0.001   0.010   0.000   0.001  -0.000  -0.011   0.002   0.002   0.006  -0.000  -0.000  -0.000   0.004  -0.002   0.001  -0.001
  0.000  -0.001  -0.000  -0.005  -0.003  -0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.011  -0.001  -0.003   0.006   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 -0.000   0.001   0.000  -0.003  -0.010   0.002   0.002   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.001   0.000   0.006   0.001  -0.002  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
  0.000  -0.000  -0.000   0.002   0.007  -0.003  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.001   0.000   0.004  -0.006   0.004   0.000   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000
 -0.000   0.001  -0.000   0.002   0.000  -0.003  -0.000  -0.000   0.001   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   0.001  -0.001  -0.002  -0.001   0.002   0.003   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001   0.088  -0.001  -0.057  -0.039  -0.197   0.064   0.044   0.215  -0.002  -0.001  -0.006   0.122   0.035  -0.025   0.179
  0.001  -0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.001  -0.057  -0.000   0.008  -0.003   0.060  -0.005   0.005  -0.068   0.001   0.000   0.002  -0.049  -0.016   0.025  -0.054
 -0.002  -0.039  -0.000  -0.003  -0.002   0.029   0.005   0.009  -0.038   0.001   0.001   0.000  -0.014  -0.009  -0.001  -0.015
 -0.001  -0.197   0.001   0.060   0.029   0.362  -0.068  -0.037  -0.384   0.002   0.000   0.013  -0.240  -0.055   0.049  -0.355
  0.002   0.064  -0.000  -0.005   0.005  -0.068   0.001  -0.006   0.077  -0.000  -0.000  -0.002   0.053   0.018  -0.027   0.058
  0.003   0.044  -0.000   0.005   0.009  -0.037  -0.006  -0.019   0.047  -0.000  -0.000  -0.001   0.015   0.010   0.002   0.016
  0.001   0.215  -0.001  -0.068  -0.038  -0.384   0.077   0.047   0.408  -0.002  -0.001  -0.013   0.261   0.059  -0.054   0.386
 -0.000  -0.002   0.000   0.001   0.001   0.002  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.006   0.000   0.002   0.000   0.013  -0.002  -0.001  -0.013   0.000   0.000   0.000  -0.009  -0.002   0.002  -0.013
  0.001   0.122  -0.001  -0.049  -0.014  -0.240   0.053   0.015   0.261  -0.002  -0.000  -0.009   0.147   0.036  -0.028   0.220
  0.000   0.035  -0.000  -0.016  -0.009  -0.055   0.018   0.010   0.059  -0.001  -0.000  -0.002   0.036   0.011  -0.008   0.052
 -0.000  -0.025   0.000   0.025  -0.001   0.049  -0.027   0.002  -0.054   0.001  -0.000   0.002  -0.028  -0.008   0.006  -0.044
  0.001   0.179  -0.001  -0.054  -0.015  -0.355   0.058   0.016   0.386  -0.002  -0.000  -0.013   0.220   0.052  -0.044   0.330
 -0.000  -0.028   0.000   0.008  -0.020   0.053  -0.008   0.022  -0.057   0.000  -0.001   0.002  -0.040  -0.007   0.010  -0.061
  0.000  -0.015   0.000   0.006   0.003   0.030  -0.007  -0.003  -0.031   0.000   0.000   0.001  -0.027  -0.005   0.002  -0.036
 -0.001  -0.002  -0.000   0.000  -0.001   0.006   0.000   0.001  -0.006   0.000  -0.000   0.000  -0.004  -0.006   0.002  -0.005
 -0.000   0.003  -0.000  -0.002  -0.002  -0.005   0.002   0.002   0.005  -0.000  -0.000  -0.000   0.002   0.003  -0.004   0.009
  0.001  -0.024   0.000   0.010   0.006   0.047  -0.010  -0.006  -0.050   0.000   0.000   0.002  -0.036  -0.008   0.008  -0.059
 -0.001   0.008  -0.000  -0.002  -0.000  -0.012   0.002   0.001   0.013  -0.000   0.000  -0.000   0.008  -0.001  -0.003   0.014
 -0.000  -0.002   0.000   0.000  -0.000   0.002  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.001  -0.001   0.001  -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  -0.001   0.001  -0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.001   0.000
 -0.001  -0.002   0.000   0.000  -0.000   0.003  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.002  -0.001   0.000  -0.002
  0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.002   0.004   0.000  -0.003   0.000  -0.004  -0.000  -0.002   0.006  -0.000   0.000  -0.000   0.005   0.004  -0.003   0.005
  0.002   0.005   0.000   0.001  -0.002  -0.010   0.003   0.003   0.007  -0.000  -0.000  -0.000   0.013   0.004  -0.001   0.014
 -0.000  -0.001  -0.000  -0.001  -0.001   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.002   0.002   0.003  -0.001
 -0.002  -0.002  -0.000   0.001  -0.000  -0.001   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.003  -0.003   0.003  -0.003
 -0.000  -0.001   0.000  -0.001   0.002   0.002   0.001   0.003  -0.004  -0.000  -0.000   0.000  -0.003   0.001   0.001   0.006
  0.002   0.002   0.000   0.002  -0.001   0.002  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.000  -0.000  -0.001   0.000  -0.003   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.005  -0.001   0.002   0.001
  0.001  -0.000   0.000  -0.002  -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  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001   0.000
 -0.001   0.000  -0.000   0.002   0.002  -0.001   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   0.002  -0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.001  -0.000   0.000  -0.000  -0.003   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   0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0082: real time      0.0082
    FORNL :  cpu time      0.2947: real time      0.2954
    STRESS:  cpu time      2.8863: real time      2.8936
    FORCOR:  cpu time      0.4166: real time      0.4178
    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  1008.12920  1008.12920  1008.12920
  Ewald    -795.01442 -1964.40776 -4064.34066 -1961.19783   -30.20020 -3508.80656
  Hartree 22226.62187 21362.21139 19284.47899 -1843.42045  -152.81560 -3227.35477
  E(xc)   -4573.47430 -4573.13949 -4572.87978    -0.51258    -0.17204    -0.27640
  Local  -36841.08599-34812.22039-30607.01577  3828.67119   197.71390  6730.63366
  n-local   475.36143   454.57405   453.34715     0.34023     5.42506    -1.11828
  augment  3751.45286  3755.60236  3750.46636    -4.15002    -6.31582     2.98300
  Kinetic 14746.31392 14768.04585 14747.16285   -19.57218   -13.86908     4.47792
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.69545    -1.20479    -0.65167     0.15835    -0.23379     0.53856
  in kB      -1.19635    -0.85013    -0.45983     0.11174    -0.16496     0.38002
  external pressure =       -0.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2270.58
      direct lattice vectors                 reciprocal lattice vectors
    13.816563982  0.076557160  0.131181421     0.072150646  0.041939683 -0.000646445
    -6.839507442 11.765265113 -0.067119322    -0.000470520  0.084723076  0.000112885
     0.135106740 -0.017802638 13.924464345    -0.000681994  0.000013275  0.071822682

  length of vectors
    13.817398809 13.608998135 13.925131169     0.083456999  0.084724458  0.071825921


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.757E+03 -.291E+03 -.133E+03   0.758E+03 0.286E+03 0.129E+03   -.127E+01 0.500E+01 0.381E+01
   0.201E+03 -.552E+02 0.287E+03   -.199E+03 0.595E+02 -.281E+03   -.133E+01 -.426E+01 -.615E+01
   -.321E+02 -.312E+03 -.221E+03   0.344E+02 0.321E+03 0.227E+03   -.206E+01 -.892E+01 -.665E+01
   -.288E+03 0.222E+03 0.593E+03   0.299E+03 -.228E+03 -.615E+03   -.979E+01 0.596E+01 0.217E+02
   0.215E+03 0.219E+03 -.170E+03   -.216E+03 -.218E+03 0.170E+03   0.590E+00 -.701E+00 -.272E+00
   -.225E+02 -.255E+03 -.274E+03   0.200E+02 0.255E+03 0.275E+03   0.256E+01 -.321E-01 -.598E+00
   0.274E+03 0.892E+02 -.151E+03   -.265E+03 -.984E+02 0.147E+03   -.862E+01 0.914E+01 0.374E+01
   0.444E+02 0.231E+03 0.400E+03   -.539E+02 -.225E+03 -.394E+03   0.944E+01 -.657E+01 -.589E+01
   -.453E+02 0.339E+03 0.237E+03   0.449E+02 -.338E+03 -.235E+03   0.395E+00 -.188E+00 -.169E+01
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 -----------------------------------------------------------------------------------------------
   -.138E+02 -.244E+02 -.259E+01   0.568E-12 0.853E-13 0.867E-12   0.137E+02 0.244E+02 0.305E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.86868      7.25535      7.93506         0.043648     -0.138248     -0.053361
     -1.20140      2.69703     12.28185         0.006778      0.041270     -0.034652
     12.20627      2.84363      1.56384         0.179174     -0.012923      0.086651
      2.68116     10.13155      5.40979         0.361236      0.050892      0.213673
      4.01784      3.79611      6.27904        -0.104893     -0.107201     -0.146585
     -1.25631     10.52804     10.81956         0.022803      0.259896      0.188005
      5.12052      9.23961      1.60313         0.062275     -0.026172     -0.002264
      8.30397      1.39952      3.05926        -0.025725      0.013461      0.024886
      8.66097      9.02841     12.70369         0.037442     -0.029385     -0.160765
     -3.70772     11.59730     12.65717         0.198049      0.020187     -0.035663
      5.58714      8.97023     12.46821        -0.027041      0.045028     -0.147846
      8.31255      9.21273      1.73087         0.039244     -0.051379     -0.071186
      1.46366      2.75084      1.69382        -0.051032     -0.028106     -0.038634
     -1.24724      5.22807      7.56482         0.123253     -0.024591     -0.125058
      9.75461      4.14271      3.26013         0.060063      0.032839     -0.043506
      5.36672      1.42449      3.00748        -0.025718     -0.077996      0.083388
      1.75874      5.25171     10.87669         0.020790      0.184349      0.141548
      8.57437      1.31920      6.01054        -0.041756      0.066446      0.086729
     -1.48818     10.54644      7.82605         0.003963      0.083852      0.034978
      5.21940      6.86573      3.43356         0.063639     -0.090275      0.072374
      1.83405     10.59370     10.85962        -0.177824     -0.032873      0.028189
     -2.70810      7.86791     10.71116        -0.070406      0.002407     -0.006692
      8.49079      6.42572      6.49220         0.004242     -0.110125     -0.006096
     -1.29625      5.19659     10.79153         0.098791      0.070864     -0.002100
      5.61809      1.34774      6.23616         0.147546     -0.045198     -0.015121
      5.41815      6.54874      6.58386        -0.003462     -0.184573     -0.051180
     -2.90680      7.76114      7.57286         0.030632      0.017066      0.003620
      3.73856      4.01435      3.25166         0.048274      0.148220     -0.289729
      3.22917      7.92658     10.89920         0.049659     -0.025948      0.109307
     10.22501      3.95926      6.32356        -0.032609      0.062350      0.022308
      2.96791      0.07740      1.87778        -0.121283     -0.007623     -0.049498
      1.80455      5.17775      7.62342         0.357542     -0.238645      0.023438
      1.68231     10.30705      7.70622        -0.122598     -0.204755     -0.487616
      1.85566      2.62973     12.40842        -0.174664     -0.018805     -0.023571
      8.22502      6.65784      3.29396        -0.040941      0.114002      0.035064
     11.08075      0.06873     12.30030         0.139123     -0.017123      0.182115
     10.72455      0.25315      1.39306         0.211769     -0.270658      0.047980
     11.94536      1.15708      1.52777         0.007478      0.011896     -0.031624
     -1.34160      8.91667     10.61548        -0.027789     -0.132858     -0.039159
      0.10049      5.36563     11.37775        -0.133479      0.022739      0.170992
     -1.83612      6.77873      7.03602        -0.064269     -0.087347     -0.014813
      2.44673      6.40096      7.00880        -0.003938      0.113285     -0.194187
      7.03704      1.59173      6.78443        -0.102216     -0.004119     -0.051137
      5.20719     10.71396     12.07116        -0.074979      0.122867      0.003683
      6.63226      9.67436      1.83668        -0.145627      0.002559      0.021201
     -5.07417     10.58080     12.66585        -0.016962     -0.038533      0.023348
      8.52154      2.93604      3.41938        -0.087345      0.002347     -0.018626
      5.12519      4.96762      6.36681         0.014958      0.079163      0.054021
      4.73016      3.03363      2.64139        -0.038110      0.016437     -0.003727
      2.43270      9.08929     11.50293        -0.090535      0.150713      0.008172
      0.22564     10.07082      7.48597         0.141559      0.073999      0.158591
      9.17897      4.87393      6.98482         0.023018     -0.038176     -0.055895
      0.34943      2.39547     11.94984         0.023337     -0.017734      0.016987
      1.97309      1.19793      2.24828         0.048492     -0.069872      0.001201
      6.78531      6.45160      2.78907         0.061071     -0.017299      0.087634
     10.99011      3.51123      2.26804        -0.139405      0.099162      0.036909
     -2.29255     11.08772     11.88399        -0.044617     -0.022441      0.037052
     -1.81947      3.78858     11.25369         0.014709     -0.124619      0.029002
     11.55488      4.03541      7.07289        -0.043193     -0.037220      0.010776
      6.71050      3.04547      9.85135        -0.009426     -0.036199     -0.068777
     -1.75835     11.76997      6.58264        -0.023093     -0.010682     -0.109583
      4.69250      8.03621     11.27464         0.014847     -0.044641      0.169859
      4.53130      8.23574      2.70827        -0.025193      0.218929     -0.143039
      4.18311      0.19230      2.81146         0.015155      0.046922      0.033943
     -4.20902      7.60700      6.77722        -0.070266     -0.109556      0.034085
      2.36488      3.81060     11.60244         0.167474      0.000374     -0.015326
      2.39817      3.96575      2.55187         0.117082     -0.004832      0.110673
      9.85868      0.04595     11.43483        -0.120152      0.000346     -0.108593
      8.67264      8.08266      3.05517         0.001313     -0.078153      0.054788
      2.20816     11.43252      6.63149         0.051372     -0.077952      0.176056
      2.71496      3.93906      7.22513        -0.299670      0.197224      0.084700
     -4.06103      8.37893     11.55158        -0.020658      0.042491      0.075917
      9.49414      0.86888      2.00440        -0.135664      0.026302     -0.000082
     -0.18889      2.98438      2.06936        -0.004876     -0.015683      0.000726
      0.25163     10.94616     11.26460         0.116181     -0.049230     -0.186948
     -2.24786      6.23243     11.29712         0.036659      0.096536     -0.042531
      0.41862      4.94145      7.06519        -0.213889     -0.051685     -0.171075
      2.45726      9.20063      6.86122         0.066401      0.178776     -0.027343
      4.69448      2.43798      6.86208         0.000510      0.101803     -0.014862
      7.19637      8.62916     12.16133        -0.010622      0.023960      0.026619
      4.16031     10.65806      1.91418        -0.045651      0.179796     -0.051215
      2.61912      1.40568     12.03705         0.099524     -0.158549      0.033428
      9.15047      5.64487      2.62290        -0.008479     -0.016832     -0.021856
      6.84864      6.60102      7.13888         0.008789      0.010746      0.010779
      6.91352      1.07058      2.36465         0.187987      0.052039      0.026292
     -2.40332      9.17744      7.32881        -0.076007      0.040397     -0.008596
      2.66013      6.60591     11.42307         0.054369      0.047799      0.046668
      4.25257      5.42906      3.26033        -0.114014     -0.186924      0.068255
     11.78399      1.41389     12.06350         0.035777     -0.008068      0.014506
     -4.51950     10.50562      2.05386         0.053314      0.073381      0.002503
      9.74297      2.49569      6.43522         0.026144      0.022130     -0.033293
     -1.46901      3.14114     13.77355         0.021698      0.017219     -0.001999
     -1.53511     11.22283      9.36341        -0.102642     -0.056106     -0.085152
     -1.19789      5.11671      9.28419        -0.121703      0.014836     -0.046963
      3.08791      8.01716      9.38322        -0.119736      0.097582     -0.245084
      5.62707      1.55701      4.74617         0.032114     -0.026492      0.129160
      4.75269      8.83505      0.10888        -0.013709      0.022442      0.056476
      3.45271      0.29563      0.45202        -0.060592      0.015606      0.064189
     10.44600      4.35835      4.87298        -0.028496     -0.025588      0.110388
      5.31556      7.16983      5.18911        -0.004448      0.063476     -0.024358
     -3.17088      7.47147      9.03274        -0.041281     -0.040402      0.006980
      1.80845      5.18992      9.13553         0.021816     -0.076360      0.194475
      3.49666      3.58323      4.75514         0.026072      0.011986      0.151901
     10.49321      0.12031     13.79225         0.048317     -0.054496     -0.174849
      8.74924      8.45136      0.26854        -0.001704      0.048145      0.079233
      8.57915      0.57901      4.44909        -0.024761     -0.052103     -0.173085
      2.17467     10.63958      9.06118         0.006712      0.032406      0.148243
      1.84472      2.96033     13.88889        -0.036438     -0.044073      0.072120
      8.23907      6.36055      4.80019        -0.088599     -0.034523     -0.071887
 -----------------------------------------------------------------------------------
    total drift:                               -0.151244      0.070538      0.466723


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -995.97842848 eV

  energy  without entropy=     -995.97717194  energy(sigma->0) =     -995.97780021
 
 d Force = 0.1537558E-02[-0.395E-03, 0.347E-02]  d Energy = 0.1634410E-02-0.969E-04
 d Force =-0.3605863E+01[-0.357E+01,-0.365E+01]  d Ewald  =-0.3743389E+01 0.138E+00


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


    POTLOK:  cpu time      2.2066: real time      2.2123


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


 stress matrix after NEB project (eV)
     -1.69545      0.15776      0.53856
      0.15835     -1.20479     -0.23644
      0.53677     -0.23379     -0.65167
  FORCES: max atom, RMS     0.542885    0.170749
  FORCE total and by dimension    1.782668    0.487616
  Stress total and by dimension    2.342954    1.695451


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


    WAVPRE:  cpu time      0.0195: real time      0.0198
    FEWALD:  cpu time      0.0028: real time      0.0028
    GENKIN:  cpu time      0.0036: real time      0.0036

 real space projection operators:
  total allocation   :      44279.74 KBytes
  max/ min on nodes  :       1631.90        992.07

    ORTHCH:  cpu time      0.1918: real time      0.1922
    POTLOK:  cpu time      2.3467: real time      2.3529
    EDDIAG:  cpu time      0.5491: real time      0.5504
     LOOP+:  cpu time    122.9374: real time    123.2723


--------------------------------------- Ionic step       15  -------------------------------------------




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


    TRIAL :  cpu time      2.6875: real time      2.6949
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6955: real time      2.7029

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3537919E-01  (-0.1852074E+01)
 number of electron     771.0000065 magnetization       2.9950445
 augmentation part      163.7975589 magnetization       0.8939983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28263545
  Ewald energy   TEWEN  =     -6831.19263561
  -Hartree energ DENC   =    -62869.75714382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.06373997
  PAW double counting   =     84260.19852509   -91695.48582026
  entropy T*S    EENTRO =        -0.00098735
  eigenvalues    EBANDS =    -21648.32819515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.94304008 eV

  energy without entropy =     -995.94205273  energy(sigma->0) =     -995.94254641


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




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


    TRIAL :  cpu time      3.2148: real time      3.2233
    CORREC:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.2168: real time      3.2254

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.5135073E-01  (-0.5135066E-01)
 number of electron     771.0000065 magnetization       2.9950445
 augmentation part      163.7975589 magnetization       0.8939983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28263545
  Ewald energy   TEWEN  =     -6831.19263561
  -Hartree energ DENC   =    -62869.75714382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.06373997
  PAW double counting   =     84260.19852509   -91695.48582026
  entropy T*S    EENTRO =        -0.00098940
  eigenvalues    EBANDS =    -21648.37954384
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99439082 eV

  energy without entropy =     -995.99340142  energy(sigma->0) =     -995.99389612


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




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


    TRIAL :  cpu time      3.3303: real time      3.3391
    CORREC:  cpu time      0.0009: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.3321: real time      3.3414

 eigenvalue-minimisations  :  3700
 total energy-change (2. order) :-0.3460682E-02  (-0.3460681E-02)
 number of electron     771.0000065 magnetization       2.9950445
 augmentation part      163.7975589 magnetization       0.8939983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28263545
  Ewald energy   TEWEN  =     -6831.19263561
  -Hartree energ DENC   =    -62869.75714382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.06373997
  PAW double counting   =     84260.19852509   -91695.48582026
  entropy T*S    EENTRO =        -0.00098944
  eigenvalues    EBANDS =    -21648.38300448
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99785150 eV

  energy without entropy =     -995.99686206  energy(sigma->0) =     -995.99735678


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    TRIAL :  cpu time      3.3624: real time      3.3713
    CORREC:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.3643: real time      3.3736

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.1350930E-03  (-0.1350938E-03)
 number of electron     771.0000065 magnetization       2.9950445
 augmentation part      163.7975589 magnetization       0.8939983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28263545
  Ewald energy   TEWEN  =     -6831.19263561
  -Hartree energ DENC   =    -62869.75714382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.06373997
  PAW double counting   =     84260.19852509   -91695.48582026
  entropy T*S    EENTRO =        -0.00098944
  eigenvalues    EBANDS =    -21648.38313957
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99798659 eV

  energy without entropy =     -995.99699715  energy(sigma->0) =     -995.99749187


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    TRIAL :  cpu time      2.5927: real time      2.5995
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1660: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time      2.7614: real time      2.7693

 eigenvalue-minimisations  :  2330
 total energy-change (2. order) :-0.1403669E-04  (-0.1403568E-04)
 number of electron     771.0000070 magnetization       2.9962303
 augmentation part      163.7981358 magnetization       0.8951104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28263545
  Ewald energy   TEWEN  =     -6831.19263561
  -Hartree energ DENC   =    -62869.75714382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.06373997
  PAW double counting   =     84260.19852509   -91695.48582026
  entropy T*S    EENTRO =        -0.00098944
  eigenvalues    EBANDS =    -21648.38315361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99800063 eV

  energy without entropy =     -995.99701119  energy(sigma->0) =     -995.99750591


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4618: real time      0.4629
    SETDIJ:  cpu time      1.7520: real time      1.7565
    TRIAL :  cpu time      1.8896: real time      1.8949
    CORREC:  cpu time      3.1670: real time      3.1754
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.4119: real time      7.4318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7718010E-02  (-0.2396766E-03)
 number of electron     771.0000070 magnetization       2.9961927
 augmentation part      163.8020972 magnetization       0.8952701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28263545
  Ewald energy   TEWEN  =     -6831.19263561
  -Hartree energ DENC   =    -62863.15807257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.70801539
  PAW double counting   =     84266.05837973   -91701.53748017
  entropy T*S    EENTRO =        -0.00099788
  eigenvalues    EBANDS =    -21654.42697701
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99028262 eV

  energy without entropy =     -995.98928474  energy(sigma->0) =     -995.98978368


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4512: real time      0.4526
    SETDIJ:  cpu time      1.7635: real time      1.7679
    TRIAL :  cpu time      1.9599: real time      1.9654
    CORREC:  cpu time      3.1297: real time      3.1381
    CHARGE:  cpu time      0.1471: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.4524: real time      7.4733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2532784E-03  (-0.1763960E-02)
 number of electron     771.0000070 magnetization       2.9960988
 augmentation part      163.8059447 magnetization       0.8957410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28263545
  Ewald energy   TEWEN  =     -6831.19263561
  -Hartree energ DENC   =    -62864.08224162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.75114411
  PAW double counting   =     84266.30774273   -91702.14803705
  entropy T*S    EENTRO =        -0.00101630
  eigenvalues    EBANDS =    -21653.18498763
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99053590 eV

  energy without entropy =     -995.98951960  energy(sigma->0) =     -995.99002775


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5193: real time      0.5206
    SETDIJ:  cpu time      1.7979: real time      1.8026
    TRIAL :  cpu time      1.8582: real time      1.8634
    CORREC:  cpu time      3.1442: real time      3.1526
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.4658: real time      7.4859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1695706E-02  (-0.3493656E-03)
 number of electron     771.0000070 magnetization       2.9960934
 augmentation part      163.8084278 magnetization       0.8948655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28263545
  Ewald energy   TEWEN  =     -6831.19263561
  -Hartree energ DENC   =    -62867.38762524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.97375254
  PAW double counting   =     84260.49761606   -91696.06816650
  entropy T*S    EENTRO =        -0.00101648
  eigenvalues    EBANDS =    -21650.37363360
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99223161 eV

  energy without entropy =     -995.99121513  energy(sigma->0) =     -995.99172337


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4795: real time      0.4809
    SETDIJ:  cpu time      1.8078: real time      1.8123
    TRIAL :  cpu time      1.8542: real time      1.8595
    CORREC:  cpu time      3.1506: real time      3.1590
    CHARGE:  cpu time      0.1450: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.4384: real time      7.4585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3498103E-03  (-0.2693047E-03)
 number of electron     771.0000070 magnetization       2.9960492
 augmentation part      163.8136860 magnetization       0.8945276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28263545
  Ewald energy   TEWEN  =     -6831.19263561
  -Hartree energ DENC   =    -62867.35341982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.97945150
  PAW double counting   =     84259.41246453   -91694.83423046
  entropy T*S    EENTRO =        -0.00102557
  eigenvalues    EBANDS =    -21650.56267213
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99258142 eV

  energy without entropy =     -995.99155585  energy(sigma->0) =     -995.99206863


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4916: real time      0.4931
    SETDIJ:  cpu time      1.7888: real time      1.7935
    TRIAL :  cpu time      1.9346: real time      1.9400
    CORREC:  cpu time      3.1828: real time      3.1914
    CHARGE:  cpu time      0.1399: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.5389: real time      7.5594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2654240E-03  (-0.1703226E-03)
 number of electron     771.0000070 magnetization       2.9960487
 augmentation part      163.8120440 magnetization       0.8949088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28263545
  Ewald energy   TEWEN  =     -6831.19263561
  -Hartree energ DENC   =    -62867.73379415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.99247816
  PAW double counting   =     84259.64446097   -91695.32761391
  entropy T*S    EENTRO =        -0.00102476
  eigenvalues    EBANDS =    -21649.93419379
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99284684 eV

  energy without entropy =     -995.99182208  energy(sigma->0) =     -995.99233446


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4515: real time      0.4528
    SETDIJ:  cpu time      1.8298: real time      1.8344
    TRIAL :  cpu time      1.9573: real time      1.9628
    CORREC:  cpu time      3.2268: real time      3.2357
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.6065: real time      7.6275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1475659E-03  (-0.8228590E-04)
 number of electron     771.0000070 magnetization       2.9960485
 augmentation part      163.8084406 magnetization       0.8952500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28263545
  Ewald energy   TEWEN  =     -6831.19263561
  -Hartree energ DENC   =    -62867.33472973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.97058136
  PAW double counting   =     84259.77169330   -91695.31262845
  entropy T*S    EENTRO =        -0.00102415
  eigenvalues    EBANDS =    -21650.45372757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99299441 eV

  energy without entropy =     -995.99197025  energy(sigma->0) =     -995.99248233


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5091: real time      0.5103
    SETDIJ:  cpu time      1.9564: real time      1.9615
    TRIAL :  cpu time      1.8588: real time      1.8640
    CORREC:  cpu time      3.1324: real time      3.1409
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.5998: real time      7.6206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6368730E-04  (-0.1166858E-03)
 number of electron     771.0000070 magnetization       2.9960297
 augmentation part      163.8030340 magnetization       0.8954956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28263545
  Ewald energy   TEWEN  =     -6831.19263561
  -Hartree energ DENC   =    -62867.01662175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.95127535
  PAW double counting   =     84260.21241900   -91695.62568242
  entropy T*S    EENTRO =        -0.00102732
  eigenvalues    EBANDS =    -21650.88026556
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99305809 eV

  energy without entropy =     -995.99203078  energy(sigma->0) =     -995.99254443


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




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4874: real time      0.4888
    SETDIJ:  cpu time      1.7880: real time      1.7927
    TRIAL :  cpu time      1.8533: real time      1.8583
    CORREC:  cpu time      3.1071: real time      3.1158
    CHARGE:  cpu time      0.1452: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.3824: real time      7.4024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9594114E-04  (-0.5041750E-04)
 number of electron     771.0000070 magnetization       2.9960365
 augmentation part      163.8023482 magnetization       0.8949592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28263545
  Ewald energy   TEWEN  =     -6831.19263561
  -Hartree energ DENC   =    -62866.72781498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.92765974
  PAW double counting   =     84261.30641779   -91696.65782193
  entropy T*S    EENTRO =        -0.00102541
  eigenvalues    EBANDS =    -21651.20740879
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99315403 eV

  energy without entropy =     -995.99212862  energy(sigma->0) =     -995.99264133


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




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4510: real time      0.4521
    SETDIJ:  cpu time      1.7855: real time      1.7901
    TRIAL :  cpu time      1.9541: real time      1.9595
    CORREC:  cpu time      3.1531: real time      3.1616
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.4874: real time      7.5076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5360946E-04  (-0.1516012E-03)
 number of electron     771.0000070 magnetization       2.9959826
 augmentation part      163.8031718 magnetization       0.8931266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28263545
  Ewald energy   TEWEN  =     -6831.19263561
  -Hartree energ DENC   =    -62866.54420196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.91901731
  PAW double counting   =     84261.22995248   -91696.55299525
  entropy T*S    EENTRO =        -0.00103518
  eigenvalues    EBANDS =    -21651.41079625
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99320764 eV

  energy without entropy =     -995.99217246  energy(sigma->0) =     -995.99269005


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




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


    POTLOK:  cpu time      0.4512: real time      0.4525
    SETDIJ:  cpu time      1.8287: real time      1.8333
    TRIAL :  cpu time      1.9559: real time      1.9615
    CORREC:  cpu time      3.1116: real time      3.1202
    CHARGE:  cpu time      0.1556: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      7.5042: real time      7.5247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8887291E-05  (-0.2046033E-03)
 number of electron     771.0000070 magnetization       2.9959965
 augmentation part      163.8016734 magnetization       0.8940423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28263545
  Ewald energy   TEWEN  =     -6831.19263561
  -Hartree energ DENC   =    -62866.41195268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.90397052
  PAW double counting   =     84261.89850802   -91697.59154255
  entropy T*S    EENTRO =        -0.00103190
  eigenvalues    EBANDS =    -21651.15800611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99321653 eV

  energy without entropy =     -995.99218463  energy(sigma->0) =     -995.99270058


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




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5246: real time      0.5258
    SETDIJ:  cpu time      1.7946: real time      1.7992
    TRIAL :  cpu time      1.8538: real time      1.8591
    CORREC:  cpu time      3.1245: real time      3.1330
    CHARGE:  cpu time      0.1475: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.4462: real time      7.4663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1976330E-03  (-0.5644220E-04)
 number of electron     771.0000070 magnetization       2.9959922
 augmentation part      163.8009270 magnetization       0.8948912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28263545
  Ewald energy   TEWEN  =     -6831.19263561
  -Hartree energ DENC   =    -62866.24296256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.89797850
  PAW double counting   =     84261.69532354   -91697.25068265
  entropy T*S    EENTRO =        -0.00103265
  eigenvalues    EBANDS =    -21651.45888053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99341416 eV

  energy without entropy =     -995.99238151  energy(sigma->0) =     -995.99289784


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




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4832: real time      0.4846
    SETDIJ:  cpu time      1.7876: real time      1.7921
    TRIAL :  cpu time      1.8765: real time      1.8819
    CORREC:  cpu time      3.1451: real time      3.1538
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.4336: real time      7.4542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5070367E-04  (-0.1389425E-04)
 number of electron     771.0000070 magnetization       2.9959852
 augmentation part      163.8005316 magnetization       0.8951500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28263545
  Ewald energy   TEWEN  =     -6831.19263561
  -Hartree energ DENC   =    -62866.23840777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.89817726
  PAW double counting   =     84261.64280698   -91697.13946238
  entropy T*S    EENTRO =        -0.00103397
  eigenvalues    EBANDS =    -21651.52238775
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99346487 eV

  energy without entropy =     -995.99243090  energy(sigma->0) =     -995.99294788


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




--------------------------------------- Iteration     15(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4523: real time      0.4533
    SETDIJ:  cpu time      1.7871: real time      1.7917
    TRIAL :  cpu time      1.9863: real time      1.9918
    CORREC:  cpu time      3.2179: real time      3.2265
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.5829: real time      7.6035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1020583E-04  (-0.8174870E-05)
 number of electron     771.0000070 magnetization       2.9959873
 augmentation part      163.8001355 magnetization       0.8950354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28263545
  Ewald energy   TEWEN  =     -6831.19263561
  -Hartree energ DENC   =    -62866.26587312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.89934103
  PAW double counting   =     84261.61529394   -91697.08191686
  entropy T*S    EENTRO =        -0.00103325
  eigenvalues    EBANDS =    -21651.52612754
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99347507 eV

  energy without entropy =     -995.99244182  energy(sigma->0) =     -995.99295845


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




--------------------------------------- Iteration     15(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4504: real time      0.4517
    SETDIJ:  cpu time      1.7827: real time      1.7872
    TRIAL :  cpu time      2.0071: real time      2.0131
    CORREC:  cpu time      3.1867: real time      3.1954
    EDDIAG:  cpu time      0.5478: real time      0.5491
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      8.1183: real time      8.1404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6923365E-05  (-0.7876295E-05)
 number of electron     771.0000070 magnetization       2.9959780
 augmentation part      163.8001942 magnetization       0.8949987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.28263545
  Ewald energy   TEWEN  =     -6831.19263561
  -Hartree energ DENC   =    -62866.23298765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.89816068
  PAW double counting   =     84261.54027837   -91696.96726578
  entropy T*S    EENTRO =        -0.00103502
  eigenvalues    EBANDS =    -21651.59747580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.99348200 eV

  energy without entropy =     -995.99244697  energy(sigma->0) =     -995.99296449


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


  average scaling for gradient   0.4755


 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 -90.3364       2 -54.0286       3 -52.7156       4 -54.6449       5 -54.3843
       6 -50.7226       7 -51.9298       8 -52.7327       9 -50.1286      10-103.8334
      11-104.3504      12-103.9759      13-105.2802      14-105.8839      15-104.9309
      16-105.4051      17-105.7382      18-106.5041      19-105.3257      20-105.3120
      21-105.4892      22-104.0918      23-105.7205      24 -85.0673      25 -85.5085
      26 -84.8310      27 -84.5032      28 -85.2855      29 -84.3392      30 -84.9593
      31 -84.0035      32 -85.3057      33 -86.4145      34 -84.9926      35 -84.2003
      36 -85.9738      37 -86.3051      38-126.4303      39-122.8714      40-125.3034
      41-124.9282      42-125.1868      43-125.8225      44-125.4803      45-123.3086
      46-122.3833      47-124.1444      48-126.4609      49-125.3105      50-124.8054
      51-126.1875      52-125.1298      53-126.1575      54-124.4834      55-124.5820
      56-124.1155      57-122.5696      58-126.1605      59-125.1796      60-125.6826
      61-125.4698      62-124.4677      63-123.7698      64-124.4810      65-124.8555
      66-125.1867      67-125.2011      68-125.7147      69-124.1752      70-127.6060
      71-126.3775      72-122.3806      73-126.5720      74-124.0791      75-123.1179
      76-124.8111      77-125.5932      78-126.8856      79-126.4933      80-122.4103
      81-126.1316      82-124.6743      83-124.4772      84-125.4579      85-124.1046
      86-124.9024      87-124.9075      88-125.3661      89-126.7630      90-124.1860
      91-125.5826      92-125.5116      93-123.0541      94-125.3971      95-124.7529
      96-125.5556      97-123.4801      98-124.1214      99-124.9749     100-125.4095
     101-124.4460     102-125.6046     103-126.4385     104-127.3045     105-122.1923
     106-124.9008     107-126.4419     108-125.2360     109-124.7713
 
 
 
 E-fermi :  -0.8833     XC(G=0):  -6.7861     alpha+bet : -6.1945

 Fermi energy:        -0.8833046605

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5894      1.00000
      2    -140.3320      1.00000
      3    -139.9751      1.00000
      4    -138.6676      1.00000
      5    -138.6491      1.00000
      6    -137.8647      1.00000
      7    -136.6587      1.00000
      8    -136.0605      1.00000
      9    -118.2780      1.00000
     10    -107.3244      1.00000
     11    -106.7077      1.00000
     12    -106.5625      1.00000
     13    -106.5439      1.00000
     14    -106.3118      1.00000
     15    -106.2266      1.00000
     16    -106.1477      1.00000
     17    -106.1356      1.00000
     18    -106.1059      1.00000
     19    -105.7523      1.00000
     20    -105.1734      1.00000
     21    -104.9153      1.00000
     22    -104.7978      1.00000
     23    -104.6563      1.00000
     24     -94.8803      1.00000
     25     -94.8125      1.00000
     26     -94.7095      1.00000
     27     -94.5550      1.00000
     28     -94.5515      1.00000
     29     -94.5470      1.00000
     30     -94.2180      1.00000
     31     -94.1892      1.00000
     32     -94.1695      1.00000
     33     -92.9491      1.00000
     34     -92.9237      1.00000
     35     -92.8695      1.00000
     36     -92.8595      1.00000
     37     -92.8312      1.00000
     38     -92.8015      1.00000
     39     -92.1607      1.00000
     40     -92.0432      1.00000
     41     -92.0369      1.00000
     42     -90.8847      1.00000
     43     -90.8749      1.00000
     44     -90.8603      1.00000
     45     -90.2824      1.00000
     46     -90.2749      1.00000
     47     -90.2675      1.00000
     48     -74.5540      1.00000
     49     -74.3680      1.00000
     50     -73.4046      1.00000
     51     -67.1197      1.00000
     52     -67.0307      1.00000
     53     -67.0063      1.00000
     54     -66.4612      1.00000
     55     -66.4284      1.00000
     56     -66.4206      1.00000
     57     -66.3129      1.00000
     58     -66.2934      1.00000
     59     -66.2913      1.00000
     60     -66.2789      1.00000
     61     -66.2667      1.00000
     62     -66.2489      1.00000
     63     -66.0930      1.00000
     64     -66.0510      1.00000
     65     -66.0039      1.00000
     66     -65.9739      1.00000
     67     -65.9507      1.00000
     68     -65.9276      1.00000
     69     -65.9092      1.00000
     70     -65.8976      1.00000
     71     -65.8835      1.00000
     72     -65.8717      1.00000
     73     -65.8523      1.00000
     74     -65.8417      1.00000
     75     -65.8238      1.00000
     76     -65.8153      1.00000
     77     -65.8077      1.00000
     78     -65.5011      1.00000
     79     -65.4782      1.00000
     80     -65.4649      1.00000
     81     -64.9566      1.00000
     82     -64.9026      1.00000
     83     -64.8440      1.00000
     84     -64.6884      1.00000
     85     -64.6464      1.00000
     86     -64.5949      1.00000
     87     -64.5594      1.00000
     88     -64.5337      1.00000
     89     -64.4870      1.00000
     90     -64.4281      1.00000
     91     -64.3888      1.00000
     92     -64.3359      1.00000
     93     -26.0687      1.00000
     94     -25.9709      1.00000
     95     -25.1078      1.00000
     96     -24.9725      1.00000
     97     -24.7866      1.00000
     98     -24.6546      1.00000
     99     -24.6061      1.00000
    100     -24.3447      1.00000
    101     -24.1890      1.00000
    102     -24.0777      1.00000
    103     -23.8217      1.00000
    104     -23.7728      1.00000
    105     -23.7045      1.00000
    106     -23.6807      1.00000
    107     -23.5540      1.00000
    108     -23.3914      1.00000
    109     -23.3658      1.00000
    110     -23.2500      1.00000
    111     -23.2174      1.00000
    112     -23.1062      1.00000
    113     -23.0222      1.00000
    114     -22.9503      1.00000
    115     -22.7476      1.00000
    116     -22.6655      1.00000
    117     -22.6071      1.00000
    118     -22.4374      1.00000
    119     -22.3658      1.00000
    120     -22.3315      1.00000
    121     -22.2879      1.00000
    122     -22.2572      1.00000
    123     -22.2466      1.00000
    124     -22.1997      1.00000
    125     -22.0462      1.00000
    126     -21.9749      1.00000
    127     -21.9479      1.00000
    128     -21.9300      1.00000
    129     -21.8936      1.00000
    130     -21.8782      1.00000
    131     -21.7876      1.00000
    132     -21.7361      1.00000
    133     -21.7009      1.00000
    134     -21.6582      1.00000
    135     -21.5533      1.00000
    136     -21.5497      1.00000
    137     -21.4585      1.00000
    138     -21.4390      1.00000
    139     -21.3968      1.00000
    140     -21.3875      1.00000
    141     -21.2591      1.00000
    142     -21.2033      1.00000
    143     -21.1760      1.00000
    144     -21.1444      1.00000
    145     -21.1203      1.00000
    146     -21.0370      1.00000
    147     -21.0130      1.00000
    148     -20.8640      1.00000
    149     -20.8215      1.00000
    150     -20.7612      1.00000
    151     -20.6285      1.00000
    152     -20.6044      1.00000
    153     -20.3976      1.00000
    154     -20.2700      1.00000
    155     -20.2503      1.00000
    156     -19.8425      1.00000
    157     -19.6895      1.00000
    158     -19.4951      1.00000
    159     -19.2104      1.00000
    160     -19.0256      1.00000
    161     -18.8284      1.00000
    162     -18.5391      1.00000
    163     -18.4830      1.00000
    164     -18.3552      1.00000
    165     -14.4761      1.00000
    166     -13.5153      1.00000
    167     -13.2312      1.00000
    168     -12.7764      1.00000
    169     -12.3751      1.00000
    170     -12.2498      1.00000
    171     -12.1408      1.00000
    172     -11.9802      1.00000
    173     -11.8214      1.00000
    174     -11.6212      1.00000
    175     -11.4359      1.00000
    176     -11.3420      1.00000
    177     -11.1732      1.00000
    178     -10.9954      1.00000
    179     -10.8839      1.00000
    180     -10.8130      1.00000
    181     -10.6369      1.00000
    182     -10.6055      1.00000
    183     -10.4721      1.00000
    184     -10.2804      1.00000
    185     -10.2049      1.00000
    186     -10.0456      1.00000
    187      -9.9897      1.00000
    188      -9.9108      1.00000
    189      -9.7776      1.00000
    190      -9.7609      1.00000
    191      -9.6694      1.00000
    192      -9.6328      1.00000
    193      -9.5538      1.00000
    194      -9.4649      1.00000
    195      -9.3897      1.00000
    196      -9.2807      1.00000
    197      -9.1882      1.00000
    198      -9.1149      1.00000
    199      -9.1071      1.00000
    200      -9.0785      1.00000
    201      -9.0045      1.00000
    202      -8.9024      1.00000
    203      -8.7296      1.00000
    204      -8.6760      1.00000
    205      -8.5954      1.00000
    206      -8.5211      1.00000
    207      -8.4806      1.00000
    208      -8.4238      1.00000
    209      -8.4071      1.00000
    210      -8.3465      1.00000
    211      -8.3030      1.00000
    212      -8.2681      1.00000
    213      -8.2322      1.00000
    214      -8.2013      1.00000
    215      -8.1396      1.00000
    216      -8.0328      1.00000
    217      -7.9978      1.00000
    218      -7.9655      1.00000
    219      -7.9067      1.00000
    220      -7.8799      1.00000
    221      -7.8461      1.00000
    222      -7.7935      1.00000
    223      -7.6146      1.00000
    224      -7.5985      1.00000
    225      -7.5500      1.00000
    226      -7.5062      1.00000
    227      -7.3089      1.00000
    228      -7.2810      1.00000
    229      -7.2504      1.00000
    230      -7.1667      1.00000
    231      -7.1395      1.00000
    232      -7.1269      1.00000
    233      -7.0928      1.00000
    234      -6.9652      1.00000
    235      -6.9226      1.00000
    236      -6.9088      1.00000
    237      -6.7897      1.00000
    238      -6.6686      1.00000
    239      -6.6628      1.00000
    240      -6.6069      1.00000
    241      -6.5903      1.00000
    242      -6.5534      1.00000
    243      -6.5351      1.00000
    244      -6.4862      1.00000
    245      -6.4340      1.00000
    246      -6.4195      1.00000
    247      -6.3630      1.00000
    248      -6.3240      1.00000
    249      -6.3126      1.00000
    250      -6.2361      1.00000
    251      -6.1970      1.00000
    252      -6.1447      1.00000
    253      -6.1148      1.00000
    254      -6.0928      1.00000
    255      -6.0860      1.00000
    256      -6.0658      1.00000
    257      -6.0434      1.00000
    258      -6.0311      1.00000
    259      -5.9647      1.00000
    260      -5.9436      1.00000
    261      -5.8793      1.00000
    262      -5.8757      1.00000
    263      -5.8534      1.00000
    264      -5.8074      1.00000
    265      -5.7501      1.00000
    266      -5.7273      1.00000
    267      -5.6963      1.00000
    268      -5.6231      1.00000
    269      -5.5724      1.00000
    270      -5.5512      1.00000
    271      -5.5073      1.00000
    272      -5.4659      1.00000
    273      -5.4332      1.00000
    274      -5.4203      1.00000
    275      -5.3893      1.00000
    276      -5.3751      1.00000
    277      -5.3668      1.00000
    278      -5.3403      1.00000
    279      -5.3074      1.00000
    280      -5.2888      1.00000
    281      -5.2734      1.00000
    282      -5.2252      1.00000
    283      -5.2032      1.00000
    284      -5.1708      1.00000
    285      -5.1421      1.00000
    286      -5.1398      1.00000
    287      -5.1176      1.00000
    288      -5.0980      1.00000
    289      -5.0852      1.00000
    290      -5.0693      1.00000
    291      -5.0232      1.00000
    292      -4.9915      1.00000
    293      -4.9808      1.00000
    294      -4.9248      1.00000
    295      -4.9051      1.00000
    296      -4.8647      1.00000
    297      -4.8425      1.00000
    298      -4.8232      1.00000
    299      -4.8187      1.00000
    300      -4.8116      1.00000
    301      -4.7887      1.00000
    302      -4.7782      1.00000
    303      -4.7580      1.00000
    304      -4.7331      1.00000
    305      -4.6861      1.00000
    306      -4.6651      1.00000
    307      -4.5949      1.00000
    308      -4.5915      1.00000
    309      -4.5805      1.00000
    310      -4.5303      1.00000
    311      -4.5132      1.00000
    312      -4.4562      1.00000
    313      -4.4371      1.00000
    314      -4.3974      1.00000
    315      -4.3956      1.00000
    316      -4.3580      1.00000
    317      -4.3201      1.00000
    318      -4.2943      1.00000
    319      -4.2711      1.00000
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    336      -3.8404      1.00000
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    360      -3.0708      1.00000
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    365      -2.8834      1.00000
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    387      -0.9856      0.99799
    388       0.6282      0.00000
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    392       3.9603      0.00000
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    411       5.9953      0.00000
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    414       6.1477      0.00000
    415       6.1906      0.00000
    416       6.2228      0.00000
    417       6.2615      0.00000
    418       6.3624      0.00000
    419       6.3995      0.00000
    420       6.4360      0.00000
    421       6.4784      0.00000
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    450       7.6565      0.00000
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    478       8.4004      0.00000
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    519       9.7043      0.00000
    520       9.7747      0.00000
 Fermi energy:        -0.8833046605

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.5894      1.00000
      2    -140.3318      1.00000
      3    -139.9752      1.00000
      4    -138.6676      1.00000
      5    -138.6491      1.00000
      6    -137.8647      1.00000
      7    -136.6587      1.00000
      8    -136.0605      1.00000
      9    -117.3215      1.00000
     10    -107.3244      1.00000
     11    -106.7077      1.00000
     12    -106.5625      1.00000
     13    -106.5432      1.00000
     14    -106.3118      1.00000
     15    -106.2266      1.00000
     16    -106.1477      1.00000
     17    -106.1352      1.00000
     18    -106.1059      1.00000
     19    -105.7523      1.00000
     20    -105.1734      1.00000
     21    -104.9153      1.00000
     22    -104.7978      1.00000
     23    -104.6563      1.00000
     24     -94.8803      1.00000
     25     -94.8125      1.00000
     26     -94.7095      1.00000
     27     -94.5550      1.00000
     28     -94.5514      1.00000
     29     -94.5469      1.00000
     30     -94.2180      1.00000
     31     -94.1891      1.00000
     32     -94.1695      1.00000
     33     -92.9491      1.00000
     34     -92.9237      1.00000
     35     -92.8695      1.00000
     36     -92.8595      1.00000
     37     -92.8312      1.00000
     38     -92.8015      1.00000
     39     -92.1607      1.00000
     40     -92.0433      1.00000
     41     -92.0369      1.00000
     42     -90.8847      1.00000
     43     -90.8749      1.00000
     44     -90.8603      1.00000
     45     -90.2824      1.00000
     46     -90.2750      1.00000
     47     -90.2675      1.00000
     48     -73.2463      1.00000
     49     -73.2184      1.00000
     50     -73.0944      1.00000
     51     -67.1197      1.00000
     52     -67.0307      1.00000
     53     -67.0063      1.00000
     54     -66.4611      1.00000
     55     -66.4282      1.00000
     56     -66.4205      1.00000
     57     -66.3129      1.00000
     58     -66.2934      1.00000
     59     -66.2898      1.00000
     60     -66.2778      1.00000
     61     -66.2667      1.00000
     62     -66.2476      1.00000
     63     -66.0930      1.00000
     64     -66.0510      1.00000
     65     -66.0039      1.00000
     66     -65.9738      1.00000
     67     -65.9507      1.00000
     68     -65.9276      1.00000
     69     -65.9092      1.00000
     70     -65.8967      1.00000
     71     -65.8835      1.00000
     72     -65.8712      1.00000
     73     -65.8523      1.00000
     74     -65.8417      1.00000
     75     -65.8232      1.00000
     76     -65.8153      1.00000
     77     -65.8077      1.00000
     78     -65.5011      1.00000
     79     -65.4782      1.00000
     80     -65.4649      1.00000
     81     -64.9566      1.00000
     82     -64.9026      1.00000
     83     -64.8440      1.00000
     84     -64.6884      1.00000
     85     -64.6464      1.00000
     86     -64.5949      1.00000
     87     -64.5594      1.00000
     88     -64.5337      1.00000
     89     -64.4870      1.00000
     90     -64.4281      1.00000
     91     -64.3888      1.00000
     92     -64.3359      1.00000
     93     -26.0687      1.00000
     94     -25.9709      1.00000
     95     -25.1027      1.00000
     96     -24.9725      1.00000
     97     -24.7647      1.00000
     98     -24.6542      1.00000
     99     -24.5977      1.00000
    100     -24.3447      1.00000
    101     -24.1884      1.00000
    102     -24.0444      1.00000
    103     -23.8090      1.00000
    104     -23.7698      1.00000
    105     -23.6988      1.00000
    106     -23.6799      1.00000
    107     -23.5525      1.00000
    108     -23.3914      1.00000
    109     -23.3653      1.00000
    110     -23.2472      1.00000
    111     -23.2080      1.00000
    112     -23.1062      1.00000
    113     -23.0219      1.00000
    114     -22.9494      1.00000
    115     -22.7437      1.00000
    116     -22.6642      1.00000
    117     -22.6013      1.00000
    118     -22.4016      1.00000
    119     -22.3653      1.00000
    120     -22.3314      1.00000
    121     -22.2859      1.00000
    122     -22.2565      1.00000
    123     -22.2379      1.00000
    124     -22.1990      1.00000
    125     -22.0301      1.00000
    126     -21.9688      1.00000
    127     -21.9406      1.00000
    128     -21.8961      1.00000
    129     -21.8566      1.00000
    130     -21.8213      1.00000
    131     -21.7390      1.00000
    132     -21.7135      1.00000
    133     -21.6888      1.00000
    134     -21.6564      1.00000
    135     -21.5529      1.00000
    136     -21.5489      1.00000
    137     -21.4528      1.00000
    138     -21.4386      1.00000
    139     -21.3960      1.00000
    140     -21.2376      1.00000
    141     -21.2004      1.00000
    142     -21.1437      1.00000
    143     -21.1196      1.00000
    144     -21.1151      1.00000
    145     -21.0370      1.00000
    146     -21.0126      1.00000
    147     -20.8639      1.00000
    148     -20.8214      1.00000
    149     -20.7611      1.00000
    150     -20.6284      1.00000
    151     -20.6041      1.00000
    152     -20.3976      1.00000
    153     -20.2689      1.00000
    154     -20.2503      1.00000
    155     -19.8420      1.00000
    156     -19.6883      1.00000
    157     -19.4950      1.00000
    158     -19.2090      1.00000
    159     -19.0242      1.00000
    160     -18.8281      1.00000
    161     -18.5373      1.00000
    162     -18.4821      1.00000
    163     -18.3531      1.00000
    164     -16.3314      1.00000
    165     -14.4761      1.00000
    166     -13.5023      1.00000
    167     -13.2310      1.00000
    168     -12.7756      1.00000
    169     -12.3310      1.00000
    170     -12.2439      1.00000
    171     -12.1346      1.00000
    172     -11.9687      1.00000
    173     -11.8185      1.00000
    174     -11.6197      1.00000
    175     -11.4350      1.00000
    176     -11.3419      1.00000
    177     -11.1714      1.00000
    178     -10.9859      1.00000
    179     -10.8789      1.00000
    180     -10.8048      1.00000
    181     -10.6293      1.00000
    182     -10.6042      1.00000
    183     -10.4620      1.00000
    184     -10.2787      1.00000
    185     -10.1978      1.00000
    186     -10.0404      1.00000
    187      -9.9868      1.00000
    188      -9.8935      1.00000
    189      -9.7747      1.00000
    190      -9.7427      1.00000
    191      -9.6495      1.00000
    192      -9.6272      1.00000
    193      -9.5440      1.00000
    194      -9.4620      1.00000
    195      -9.3726      1.00000
    196      -9.2724      1.00000
    197      -9.1853      1.00000
    198      -9.1137      1.00000
    199      -9.0983      1.00000
    200      -9.0549      1.00000
    201      -8.9987      1.00000
    202      -8.8931      1.00000
    203      -8.6889      1.00000
    204      -8.6687      1.00000
    205      -8.5775      1.00000
    206      -8.4558      1.00000
    207      -8.4491      1.00000
    208      -8.4125      1.00000
    209      -8.3746      1.00000
    210      -8.3265      1.00000
    211      -8.2933      1.00000
    212      -8.2557      1.00000
    213      -8.2119      1.00000
    214      -8.1802      1.00000
    215      -8.1311      1.00000
    216      -8.0263      1.00000
    217      -7.9852      1.00000
    218      -7.9503      1.00000
    219      -7.8997      1.00000
    220      -7.8791      1.00000
    221      -7.8261      1.00000
    222      -7.7772      1.00000
    223      -7.6117      1.00000
    224      -7.5973      1.00000
    225      -7.5494      1.00000
    226      -7.5039      1.00000
    227      -7.3052      1.00000
    228      -7.2791      1.00000
    229      -7.2413      1.00000
    230      -7.1659      1.00000
    231      -7.1323      1.00000
    232      -7.1257      1.00000
    233      -7.0833      1.00000
    234      -6.9595      1.00000
    235      -6.9155      1.00000
    236      -6.9077      1.00000
    237      -6.6815      1.00000
    238      -6.6659      1.00000
    239      -6.6223      1.00000
    240      -6.5947      1.00000
    241      -6.5740      1.00000
    242      -6.5435      1.00000
    243      -6.5286      1.00000
    244      -6.4745      1.00000
    245      -6.4265      1.00000
    246      -6.3903      1.00000
    247      -6.3410      1.00000
    248      -6.3132      1.00000
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    250      -6.2099      1.00000
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    252      -6.1273      1.00000
    253      -6.0999      1.00000
    254      -6.0439      1.00000
    255      -6.0370      1.00000
    256      -6.0175      1.00000
    257      -5.9639      1.00000
    258      -5.9406      1.00000
    259      -5.8763      1.00000
    260      -5.8681      1.00000
    261      -5.8471      1.00000
    262      -5.8002      1.00000
    263      -5.7385      1.00000
    264      -5.7087      1.00000
    265      -5.6468      1.00000
    266      -5.5605      1.00000
    267      -5.5599      1.00000
    268      -5.5382      1.00000
    269      -5.4684      1.00000
    270      -5.4450      1.00000
    271      -5.4271      1.00000
    272      -5.4186      1.00000
    273      -5.3869      1.00000
    274      -5.3678      1.00000
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    276      -5.3060      1.00000
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    281      -5.1532      1.00000
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    286      -5.0770      1.00000
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    289      -5.0045      1.00000
    290      -4.9732      1.00000
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    292      -4.9192      1.00000
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    296      -4.8200      1.00000
    297      -4.8110      1.00000
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    300      -4.7623      1.00000
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    318      -4.2202      1.00000
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    327      -3.9788      1.00000
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    385      -0.7920      0.00487
    386       0.0050      0.00000
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    388       0.6283      0.00000
    389       2.7881      0.00000
    390       3.5022      0.00000
    391       3.6731      0.00000
    392       4.0091      0.00000
    393       4.3335      0.00000
    394       4.6744      0.00000
    395       4.7354      0.00000
    396       4.8914      0.00000
    397       5.0532      0.00000
    398       5.1226      0.00000
    399       5.1852      0.00000
    400       5.2553      0.00000
    401       5.3847      0.00000
    402       5.4156      0.00000
    403       5.5551      0.00000
    404       5.6057      0.00000
    405       5.6899      0.00000
    406       5.7734      0.00000
    407       5.8123      0.00000
    408       5.8660      0.00000
    409       5.8842      0.00000
    410       5.9472      0.00000
    411       6.0047      0.00000
    412       6.0522      0.00000
    413       6.1528      0.00000
    414       6.1678      0.00000
    415       6.2079      0.00000
    416       6.2599      0.00000
    417       6.2727      0.00000
    418       6.3831      0.00000
    419       6.4115      0.00000
    420       6.4599      0.00000
    421       6.5080      0.00000
    422       6.5797      0.00000
    423       6.6005      0.00000
    424       6.6621      0.00000
    425       6.6869      0.00000
    426       6.7249      0.00000
    427       6.8140      0.00000
    428       6.8752      0.00000
    429       6.9073      0.00000
    430       6.9451      0.00000
    431       6.9508      0.00000
    432       7.0284      0.00000
    433       7.0780      0.00000
    434       7.0968      0.00000
    435       7.1280      0.00000
    436       7.1378      0.00000
    437       7.1791      0.00000
    438       7.2076      0.00000
    439       7.2154      0.00000
    440       7.2907      0.00000
    441       7.3564      0.00000
    442       7.3676      0.00000
    443       7.4309      0.00000
    444       7.4567      0.00000
    445       7.4829      0.00000
    446       7.5214      0.00000
    447       7.5693      0.00000
    448       7.6030      0.00000
    449       7.6208      0.00000
    450       7.6740      0.00000
    451       7.6767      0.00000
    452       7.7158      0.00000
    453       7.7317      0.00000
    454       7.7458      0.00000
    455       7.7893      0.00000
    456       7.8069      0.00000
    457       7.8177      0.00000
    458       7.8272      0.00000
    459       7.8457      0.00000
    460       7.8882      0.00000
    461       7.9297      0.00000
    462       7.9729      0.00000
    463       8.0009      0.00000
    464       8.0296      0.00000
    465       8.0559      0.00000
    466       8.0695      0.00000
    467       8.1028      0.00000
    468       8.1336      0.00000
    469       8.1533      0.00000
    470       8.2042      0.00000
    471       8.2313      0.00000
    472       8.2456      0.00000
    473       8.2615      0.00000
    474       8.2966      0.00000
    475       8.3348      0.00000
    476       8.3887      0.00000
    477       8.3965      0.00000
    478       8.4094      0.00000
    479       8.4851      0.00000
    480       8.5122      0.00000
    481       8.5371      0.00000
    482       8.5619      0.00000
    483       8.5884      0.00000
    484       8.5999      0.00000
    485       8.6589      0.00000
    486       8.6699      0.00000
    487       8.6873      0.00000
    488       8.7244      0.00000
    489       8.7613      0.00000
    490       8.7708      0.00000
    491       8.8036      0.00000
    492       8.8242      0.00000
    493       8.8565      0.00000
    494       8.9105      0.00000
    495       8.9321      0.00000
    496       8.9595      0.00000
    497       8.9898      0.00000
    498       9.0296      0.00000
    499       9.0665      0.00000
    500       9.0805      0.00000
    501       9.1261      0.00000
    502       9.1530      0.00000
    503       9.1946      0.00000
    504       9.2033      0.00000
    505       9.2167      0.00000
    506       9.2422      0.00000
    507       9.2651      0.00000
    508       9.3198      0.00000
    509       9.3859      0.00000
    510       9.3988      0.00000
    511       9.4652      0.00000
    512       9.4674      0.00000
    513       9.5228      0.00000
    514       9.5381      0.00000
    515       9.5670      0.00000
    516       9.5905      0.00000
    517       9.6840      0.00000
    518       9.7029      0.00000
    519       9.7198      0.00000
    520       9.7871      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
-79.600  16.941 -16.819   0.051   0.127  -0.136   0.042   0.107
 16.941   3.716  -6.532  -0.010  -0.022   0.010  -0.008  -0.018
-16.819  -6.532  15.577   0.025   0.049  -0.036   0.025   0.041
  0.051  -0.010   0.025 -75.911  -0.339  -0.092 -66.143  -0.283
  0.127  -0.022   0.049  -0.339 -76.168   0.176  -0.283 -66.355
 -0.136   0.010  -0.036  -0.092   0.176 -76.414  -0.081   0.144
  0.042  -0.008   0.025 -66.143  -0.283  -0.081 -57.685  -0.237
  0.107  -0.018   0.041  -0.283 -66.355   0.144  -0.237 -57.859
 -0.118   0.007  -0.026  -0.081   0.144 -66.565  -0.070   0.118
  0.020  -0.010   0.042   6.839  -0.202  -0.026   3.545  -0.187
  0.060  -0.020   0.049  -0.202   6.662   0.123  -0.187   3.378
 -0.038   0.038  -0.036  -0.026   0.123   6.560  -0.021   0.113
 -0.100   0.010   0.016  -0.085   0.001   0.039  -0.078  -0.001
 -0.359   0.087  -0.076   0.069   0.025   0.001   0.058   0.022
 -0.002   0.011  -0.018  -0.016   0.082   0.044  -0.011   0.073
  0.185  -0.053   0.086   0.001  -0.100   0.098  -0.001  -0.090
 -0.268   0.060  -0.062  -0.013   0.015  -0.092  -0.012   0.010
  0.085  -0.000   0.001   0.043  -0.010  -0.050   0.038  -0.007
  0.378  -0.050  -0.075  -0.054  -0.013  -0.010  -0.045  -0.011
  0.020  -0.008  -0.028   0.022  -0.045  -0.032   0.016  -0.040
 -0.198   0.041   0.022  -0.010   0.056  -0.104  -0.007   0.049
  0.267  -0.038  -0.023   0.001  -0.025   0.068   0.000  -0.019
 -0.063  -0.005  -0.026  -0.002   0.015   0.056   0.008   0.014
 -0.362  -0.030  -0.050   0.039   0.003   0.015   0.032  -0.000
 -0.035  -0.009   0.008  -0.028   0.013   0.017  -0.024   0.005
  0.193  -0.000   0.023   0.015  -0.013   0.104   0.014  -0.002
 -0.243  -0.008  -0.054   0.006   0.032  -0.041   0.008   0.030
 -0.008  -0.001   0.028  -0.015  -0.016  -0.004  -0.015  -0.013
 -0.008   0.001   0.028  -0.013  -0.014  -0.030  -0.009  -0.012
  0.006  -0.001  -0.021   0.009   0.004  -0.000   0.006  -0.002
  0.012   0.001  -0.037   0.015   0.023   0.004   0.015   0.018
 -0.006   0.000   0.016  -0.000   0.001  -0.016  -0.000   0.004
 -0.009  -0.001   0.030  -0.009  -0.026   0.008  -0.003  -0.024
  0.006   0.001  -0.017   0.019   0.009   0.004   0.016   0.007
  0.001   0.012  -0.005   0.140   0.086   0.012   0.114   0.074
  0.004   0.008   0.003   0.010   0.063   0.237   0.012   0.054
 -0.008  -0.008   0.008  -0.005   0.079   0.004  -0.008   0.059
 -0.009  -0.016   0.009  -0.138  -0.094   0.018  -0.112  -0.083
  0.011   0.005  -0.002   0.004  -0.088   0.097   0.003  -0.069
  0.000   0.014  -0.013  -0.026   0.185  -0.094  -0.015   0.153
 -0.007  -0.010   0.006  -0.082  -0.042   0.030  -0.071  -0.036
 pseudopotential strength for first ion, spin component:           2
-79.554  16.752 -16.682   0.005   0.057  -0.128   0.004   0.051
 16.752   3.719  -6.575   0.010   0.008   0.008   0.012   0.010
-16.682  -6.575  15.549  -0.015  -0.009  -0.031  -0.007  -0.007
  0.005   0.010  -0.015 -75.495  -0.006  -0.015 -65.788   0.005
  0.057   0.008  -0.009  -0.006 -75.459   0.013   0.005 -65.750
 -0.128   0.008  -0.031  -0.015   0.013 -75.500  -0.009   0.012
  0.004   0.012  -0.007 -65.788   0.005  -0.009 -57.382   0.012
  0.051   0.010  -0.007   0.005 -65.750   0.012   0.012 -57.345
 -0.113   0.006  -0.014  -0.009   0.012 -65.786  -0.005   0.011
 -0.040  -0.020   0.051   7.140  -0.087  -0.050   3.800  -0.095
 -0.028  -0.032   0.060  -0.087   7.107  -0.017  -0.095   3.757
 -0.032   0.034  -0.024  -0.050  -0.017   7.074  -0.049  -0.015
 -0.012   0.023  -0.028  -0.101  -0.012  -0.033  -0.088  -0.010
  0.016   0.038  -0.038   0.045   0.010  -0.012   0.042   0.012
  0.028   0.001  -0.002   0.011   0.079   0.048   0.008   0.072
  0.005   0.013  -0.022  -0.012  -0.087  -0.016  -0.010  -0.078
  0.010   0.011  -0.008  -0.024  -0.030  -0.069  -0.022  -0.024
  0.039  -0.011  -0.027   0.065   0.008   0.042   0.057   0.007
  0.079  -0.034  -0.197  -0.019   0.010   0.008  -0.015   0.010
 -0.007  -0.004  -0.047  -0.013  -0.037  -0.036  -0.013  -0.030
 -0.009   0.006   0.067   0.008   0.046   0.037   0.007   0.042
  0.028  -0.015  -0.089   0.011   0.028   0.042   0.006   0.023
 -0.071  -0.021   0.033  -0.034  -0.002  -0.061  -0.024  -0.003
 -0.144  -0.049   0.080  -0.008  -0.027  -0.002  -0.014  -0.030
 -0.003  -0.007   0.008   0.022  -0.005   0.027   0.021  -0.014
 -0.011  -0.011  -0.002  -0.002  -0.005  -0.073  -0.003   0.002
 -0.055  -0.018   0.044   0.004  -0.032  -0.018   0.008  -0.028
 -0.002   0.003   0.000   0.027   0.047  -0.004   0.016   0.037
 -0.003   0.003   0.012   0.038   0.015   0.090   0.035   0.011
  0.005  -0.002  -0.018  -0.003   0.001   0.000  -0.005  -0.006
  0.006  -0.003  -0.011  -0.041  -0.040  -0.020  -0.027  -0.033
 -0.005   0.001   0.018   0.000  -0.008   0.072  -0.000   0.001
 -0.002   0.004   0.000   0.026   0.057  -0.012   0.026   0.041
  0.003  -0.001  -0.005  -0.028  -0.021  -0.030  -0.023  -0.016
  0.010  -0.009   0.019  -0.063  -0.163   0.039  -0.060  -0.146
  0.012  -0.003  -0.014  -0.138  -0.030  -0.247  -0.127  -0.032
 -0.006  -0.001  -0.012   0.024   0.072  -0.007   0.022   0.056
 -0.018   0.005  -0.017   0.090   0.152   0.069   0.088   0.136
  0.011   0.007  -0.016  -0.007   0.019  -0.241  -0.006   0.013
  0.010  -0.012   0.033  -0.152  -0.172   0.043  -0.129  -0.157
 -0.011   0.000  -0.004   0.070   0.074   0.126   0.069   0.066
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.010   0.005  -0.000   0.000  -0.004   0.000   0.000   0.004  -0.000  -0.001   0.001  -0.000  -0.002  -0.000   0.001
 -0.010   1.168   0.002   0.199   0.150  -0.178  -0.214  -0.162   0.196   0.006   0.005  -0.008  -0.075  -0.212  -0.045  -0.033
  0.005   0.002   0.000  -0.000  -0.001   0.004   0.000   0.001  -0.003  -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
 -0.000   0.199  -0.000   2.995   0.973  -0.158  -1.058  -1.045   0.175   0.032   0.027  -0.005  -0.173   0.064   0.009  -0.007
  0.000   0.150  -0.001   0.973   4.131  -0.799  -1.045  -2.281   0.866   0.027   0.064  -0.024  -0.028   0.089   0.179  -0.177
 -0.004  -0.178   0.004  -0.158  -0.799   4.071   0.175   0.865  -2.214  -0.004  -0.024   0.064   0.111   0.008   0.004   0.168
  0.000  -0.214   0.000  -1.058  -1.045   0.175   1.127   1.120  -0.193  -0.030  -0.029   0.005   0.189  -0.070  -0.010   0.009
  0.000  -0.162   0.001  -1.045  -2.281   0.865   1.120   2.442  -0.937  -0.029  -0.064   0.025   0.032  -0.097  -0.196   0.195
  0.004   0.196  -0.003   0.175   0.866  -2.214  -0.193  -0.937   2.368   0.005   0.025  -0.064  -0.120  -0.008  -0.004  -0.182
 -0.000   0.006  -0.000   0.032   0.027  -0.004  -0.030  -0.029   0.005   0.001   0.001  -0.000  -0.005   0.001   0.001  -0.001
 -0.001   0.005  -0.000   0.027   0.064  -0.024  -0.029  -0.064   0.025   0.001   0.002  -0.001  -0.002   0.003   0.006  -0.006
  0.001  -0.008   0.000  -0.005  -0.024   0.064   0.005   0.025  -0.064  -0.000  -0.001   0.002   0.002  -0.000  -0.001   0.003
 -0.000  -0.075  -0.001  -0.173  -0.028   0.111   0.189   0.032  -0.120  -0.005  -0.002   0.002   1.856  -0.017   0.028  -0.224
 -0.002  -0.212   0.001   0.064   0.089   0.008  -0.070  -0.097  -0.008   0.001   0.003  -0.000  -0.017   1.986  -0.007  -0.031
 -0.000  -0.045   0.001   0.009   0.179   0.004  -0.010  -0.196  -0.004   0.001   0.006  -0.001   0.028  -0.007   1.999   0.065
  0.001  -0.033  -0.001  -0.007  -0.177   0.168   0.009   0.195  -0.182  -0.001  -0.006   0.003  -0.224  -0.031   0.065   1.673
 -0.001  -0.067   0.001  -0.084  -0.042  -0.112   0.091   0.046   0.122  -0.002  -0.002  -0.003   0.033   0.001  -0.007   0.066
 -0.001  -0.016   0.000   0.063   0.038   0.073  -0.069  -0.041  -0.080   0.002   0.001   0.002  -0.024  -0.007  -0.001   0.026
 -0.002   0.086   0.000  -0.015  -0.038   0.032   0.016   0.041  -0.035  -0.000  -0.001   0.001  -0.007  -0.036   0.002  -0.007
 -0.000   0.030   0.000  -0.040  -0.092   0.006   0.044   0.101  -0.006  -0.001  -0.003   0.000  -0.001   0.003  -0.042  -0.015
  0.000  -0.068  -0.000   0.039   0.067   0.093  -0.043  -0.072  -0.102   0.001   0.002   0.003   0.025  -0.007  -0.015  -0.002
 -0.001   0.040   0.000   0.035   0.048   0.000  -0.038  -0.053  -0.000   0.001   0.001  -0.000  -0.004   0.006   0.004  -0.013
 -0.000  -0.002  -0.000   0.008   0.005   0.008  -0.008  -0.006  -0.010   0.000   0.000   0.000   0.005  -0.001  -0.000   0.003
  0.000   0.010   0.000  -0.002  -0.005   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.004   0.001  -0.001
  0.000   0.004   0.000  -0.005  -0.011   0.001   0.006   0.012  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.004  -0.002
 -0.000  -0.007  -0.000   0.005   0.009   0.010  -0.006  -0.010  -0.011   0.000   0.000   0.000   0.003  -0.001  -0.002   0.009
  0.000   0.004   0.000   0.004   0.005   0.001  -0.004  -0.006  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.002
  0.001  -0.021  -0.000  -0.039  -0.040  -0.000   0.032   0.041  -0.001  -0.001  -0.001   0.000   0.005  -0.004   0.001  -0.001
  0.001  -0.015  -0.000   0.020   0.044  -0.100  -0.019  -0.051   0.092   0.000   0.001  -0.002  -0.010   0.005   0.000  -0.010
 -0.001   0.016   0.000  -0.036  -0.078   0.024   0.036   0.071  -0.027  -0.001  -0.002   0.001  -0.000  -0.002  -0.003   0.001
 -0.002   0.027   0.000   0.034   0.010  -0.002  -0.025  -0.011  -0.001   0.001   0.000  -0.000  -0.003   0.006  -0.006  -0.004
  0.001  -0.008  -0.000   0.027   0.076  -0.054  -0.029  -0.076   0.054   0.001   0.002  -0.001   0.002  -0.000   0.010  -0.005
  0.001  -0.025  -0.000   0.005  -0.044   0.028   0.004   0.037  -0.025  -0.000  -0.001   0.001  -0.001   0.002  -0.001   0.008
 -0.001   0.010   0.000   0.001  -0.000  -0.011   0.002   0.002   0.006  -0.000  -0.000  -0.000   0.004  -0.002   0.001  -0.001
  0.000  -0.001  -0.000  -0.005  -0.003  -0.001   0.002   0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.011  -0.001  -0.003   0.006   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 -0.000   0.001   0.000  -0.003  -0.010   0.002   0.002   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.001   0.000   0.006   0.001  -0.002  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
  0.000  -0.000  -0.000   0.002   0.007  -0.003  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.001   0.000   0.004  -0.006   0.004   0.000   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000
 -0.000   0.001  -0.000   0.002   0.000  -0.003  -0.000  -0.000   0.001   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   0.001  -0.001  -0.002  -0.001   0.002   0.003   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.001
 -0.001   0.088  -0.001  -0.057  -0.039  -0.197   0.064   0.045   0.214  -0.002  -0.001  -0.006   0.122   0.035  -0.024   0.179
  0.001  -0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.001  -0.057  -0.000   0.008  -0.003   0.060  -0.005   0.005  -0.068   0.001   0.000   0.002  -0.049  -0.016   0.025  -0.054
 -0.002  -0.039  -0.000  -0.003  -0.002   0.030   0.004   0.009  -0.038   0.001   0.001   0.000  -0.015  -0.009  -0.001  -0.016
 -0.001  -0.197   0.001   0.060   0.030   0.361  -0.068  -0.037  -0.384   0.002   0.000   0.013  -0.240  -0.055   0.049  -0.355
  0.002   0.064  -0.000  -0.005   0.004  -0.068   0.001  -0.006   0.077  -0.000  -0.000  -0.002   0.053   0.018  -0.027   0.058
  0.003   0.045  -0.000   0.005   0.009  -0.037  -0.006  -0.018   0.047  -0.000  -0.000  -0.001   0.016   0.010   0.002   0.017
  0.001   0.214  -0.001  -0.068  -0.038  -0.384   0.077   0.047   0.407  -0.002  -0.001  -0.013   0.261   0.060  -0.054   0.386
 -0.000  -0.002   0.000   0.001   0.001   0.002  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.001   0.001  -0.002
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.006   0.000   0.002   0.000   0.013  -0.002  -0.001  -0.013   0.000   0.000   0.000  -0.009  -0.002   0.002  -0.013
  0.001   0.122  -0.001  -0.049  -0.015  -0.240   0.053   0.016   0.261  -0.002  -0.000  -0.009   0.147   0.036  -0.028   0.220
  0.000   0.035  -0.000  -0.016  -0.009  -0.055   0.018   0.010   0.060  -0.001  -0.000  -0.002   0.036   0.011  -0.008   0.053
 -0.000  -0.024   0.000   0.025  -0.001   0.049  -0.027   0.002  -0.054   0.001  -0.000   0.002  -0.028  -0.008   0.006  -0.044
  0.001   0.179  -0.001  -0.054  -0.016  -0.355   0.058   0.017   0.386  -0.002  -0.000  -0.013   0.220   0.053  -0.044   0.331
 -0.000  -0.029   0.000   0.008  -0.019   0.053  -0.008   0.022  -0.057   0.000  -0.001   0.002  -0.041  -0.007   0.010  -0.062
  0.000  -0.015   0.000   0.006   0.003   0.030  -0.007  -0.003  -0.031   0.000   0.000   0.001  -0.027  -0.005   0.002  -0.036
 -0.001  -0.002  -0.000   0.000  -0.001   0.006   0.000   0.001  -0.006   0.000  -0.000   0.000  -0.004  -0.006   0.002  -0.006
 -0.000   0.003  -0.000  -0.002  -0.002  -0.005   0.002   0.002   0.005  -0.000  -0.000  -0.000   0.002   0.003  -0.004   0.009
  0.001  -0.024   0.000   0.010   0.006   0.047  -0.010  -0.006  -0.050   0.000   0.000   0.002  -0.036  -0.008   0.008  -0.059
 -0.001   0.008  -0.000  -0.002  -0.000  -0.013   0.002   0.001   0.013  -0.000   0.000  -0.000   0.008  -0.001  -0.003   0.014
 -0.000  -0.002   0.000   0.000  -0.000   0.002  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.001  -0.001   0.001  -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  -0.001   0.001  -0.000  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.001   0.000
 -0.001  -0.002   0.000   0.000  -0.000   0.003  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.002  -0.001   0.000  -0.002
  0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.002   0.004   0.000  -0.003   0.000  -0.004  -0.000  -0.002   0.006  -0.000   0.000  -0.000   0.005   0.004  -0.003   0.005
  0.002   0.005   0.000   0.001  -0.002  -0.009   0.003   0.003   0.007  -0.000  -0.000  -0.000   0.013   0.004  -0.001   0.014
 -0.000  -0.001  -0.000  -0.001  -0.001   0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.002   0.002   0.003  -0.001
 -0.002  -0.002  -0.000   0.001  -0.000  -0.001   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.003  -0.003   0.003  -0.003
 -0.000  -0.001   0.000  -0.001   0.002   0.002   0.001   0.003  -0.004  -0.000  -0.000   0.000  -0.003   0.001   0.001   0.006
  0.002   0.002   0.000   0.002  -0.001   0.002  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.000  -0.000  -0.001   0.000  -0.003   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.005  -0.001   0.002   0.001
  0.001  -0.000   0.000  -0.002  -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  -0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.001   0.000
 -0.001   0.000  -0.000   0.002   0.002  -0.001   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   0.002  -0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.001  -0.000   0.000  -0.000  -0.003   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   0.001  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0082: real time      0.0082
    FORNL :  cpu time      0.2859: real time      0.2869
    STRESS:  cpu time      2.7293: real time      2.7366
    FORCOR:  cpu time      0.4148: real time      0.4161
    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  1008.28264  1008.28264  1008.28264
  Ewald    -788.83849 -1968.49736 -4074.20219 -1964.96272   -29.81519 -3523.74669
  Hartree 22227.37776 21358.35506 19280.54526 -1846.74539  -151.94393 -3237.74965
  E(xc)   -4573.46127 -4573.13707 -4572.85415    -0.51617    -0.16914    -0.27699
  Local  -36847.75780-34804.40389-30594.14359  3835.82060   196.39833  6755.75077
  n-local   475.68264   454.86884   453.29309     0.34616     5.41276    -1.20102
  augment  3751.48428  3755.69774  3750.62847    -4.13658    -6.30647     2.96569
  Kinetic 14745.80566 14767.64481 14747.47652   -19.63331   -13.78425     4.75964
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.42458    -1.18924    -0.97396     0.17258    -0.20789     0.50175
  in kB      -1.00537    -0.83928    -0.68735     0.12180    -0.14672     0.35410
  external pressure =       -0.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2270.23
      direct lattice vectors                 reciprocal lattice vectors
    13.816133485  0.077098883  0.131150791     0.072151263  0.041937168 -0.000646545
    -6.838829951 11.764906484 -0.067069280    -0.000473857  0.084723744  0.000112549
     0.135073723 -0.017740002 13.922888412    -0.000681933  0.000013091  0.071830809

  length of vectors
    13.816971059 13.608347364 13.923554910     0.083456269  0.084725144  0.071834047


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.756E+03 -.289E+03 -.133E+03   0.757E+03 0.284E+03 0.129E+03   -.123E+01 0.497E+01 0.374E+01
   0.201E+03 -.546E+02 0.286E+03   -.200E+03 0.590E+02 -.280E+03   -.132E+01 -.430E+01 -.610E+01
   -.315E+02 -.312E+03 -.221E+03   0.337E+02 0.321E+03 0.227E+03   -.205E+01 -.895E+01 -.663E+01
   -.299E+03 0.215E+03 0.586E+03   0.309E+03 -.221E+03 -.607E+03   -.104E+02 0.574E+01 0.214E+02
   0.215E+03 0.219E+03 -.171E+03   -.216E+03 -.218E+03 0.171E+03   0.560E+00 -.640E+00 -.147E+00
   -.230E+02 -.255E+03 -.275E+03   0.205E+02 0.255E+03 0.275E+03   0.255E+01 -.417E-01 -.600E+00
   0.274E+03 0.892E+02 -.150E+03   -.266E+03 -.984E+02 0.146E+03   -.865E+01 0.916E+01 0.372E+01
   0.453E+02 0.232E+03 0.400E+03   -.547E+02 -.225E+03 -.394E+03   0.939E+01 -.654E+01 -.588E+01
   -.452E+02 0.338E+03 0.236E+03   0.448E+02 -.338E+03 -.234E+03   0.371E+00 -.190E+00 -.163E+01
   -.195E+03 -.174E+03 0.139E+03   0.195E+03 0.165E+03 -.141E+03   0.389E+00 0.862E+01 0.158E+01
   -.428E+01 0.272E+03 0.236E+03   0.127E+02 -.277E+03 -.233E+03   -.842E+01 0.537E+01 -.297E+01
   -.286E+03 0.453E+02 -.285E+03   0.285E+03 -.492E+02 0.278E+03   0.951E+00 0.393E+01 0.747E+01
   -.240E+02 -.259E+03 -.169E+03   0.198E+02 0.256E+03 0.172E+03   0.421E+01 0.298E+01 -.298E+01
   -.391E+02 0.223E+03 0.233E+03   0.360E+02 -.222E+03 -.232E+03   0.317E+01 -.146E+01 -.111E+01
   -.200E+03 -.289E+03 0.211E+03   0.199E+03 0.285E+03 -.214E+03   0.438E+00 0.411E+01 0.237E+01
   0.740E+02 0.222E+03 0.315E+03   -.720E+02 -.226E+03 -.315E+03   -.200E+01 0.410E+01 0.193E+00
   -.204E+03 0.835E+02 -.213E+03   0.204E+03 -.823E+02 0.215E+03   0.590E+00 -.101E+01 -.244E+01
   -.237E+03 -.717E+02 -.303E+03   0.235E+03 0.720E+02 0.298E+03   0.150E+01 -.283E+00 0.519E+01
   0.357E+03 -.589E+02 0.221E+03   -.358E+03 0.625E+02 -.210E+03   0.150E+01 -.352E+01 -.106E+02
   0.206E+03 -.299E+02 0.136E+03   -.205E+03 0.348E+02 -.141E+03   -.105E+01 -.497E+01 0.459E+01
   -.412E+01 -.262E+03 -.173E+03   -.624E+01 0.261E+03 0.179E+03   0.102E+02 0.158E+01 -.679E+01
   0.167E+03 0.199E+03 -.171E+03   -.170E+03 -.190E+03 0.174E+03   0.295E+01 -.846E+01 -.333E+01
   0.344E+01 -.269E+03 -.283E+03   -.504E+00 0.268E+03 0.278E+03   -.294E+01 0.212E+00 0.485E+01
   0.118E+03 0.224E+02 -.647E+02   -.118E+03 -.175E+02 0.644E+02   -.200E+00 -.509E+01 0.356E+00
   0.116E+03 0.689E+02 -.910E+02   -.115E+03 -.721E+02 0.887E+02   -.952E+00 0.328E+01 0.243E+01
   -.108E+03 -.115E+03 -.928E+02   0.104E+03 0.121E+03 0.975E+02   0.456E+01 -.734E+01 -.485E+01
   0.896E+02 -.802E+02 0.109E+03   -.899E+02 0.799E+02 -.107E+03   0.356E+00 0.245E+00 -.304E+01
   0.982E+02 -.766E+02 0.117E+03   -.977E+02 0.774E+02 -.121E+03   -.404E+00 -.777E+00 0.440E+01
   -.511E+02 0.667E+02 -.132E+03   0.527E+02 -.658E+02 0.130E+03   -.175E+01 -.101E+01 0.142E+01
   -.117E+03 0.725E+02 -.103E+03   0.117E+03 -.701E+02 0.102E+03   -.397E+00 -.251E+01 0.165E+01
   -.614E+02 0.908E+02 -.115E+03   0.613E+02 -.917E+02 0.113E+03   0.272E-01 0.936E+00 0.197E+01
   0.116E+03 0.142E+03 0.691E+02   -.117E+03 -.136E+03 -.691E+02   0.894E+00 -.575E+01 0.112E+00
   -.521E+02 -.307E+02 -.357E+02   0.480E+02 0.294E+02 0.400E+02   0.420E+01 0.108E+01 -.482E+01
   -.136E+03 -.355E+02 0.772E+02   0.141E+03 0.339E+02 -.766E+02   -.537E+01 0.163E+01 -.723E+00
   -.114E+03 -.495E+02 0.771E+02   0.115E+03 0.512E+02 -.780E+02   -.740E+00 -.176E+01 0.953E+00
   0.567E+02 -.706E+02 0.112E+03   -.559E+02 0.650E+02 -.117E+03   -.802E+00 0.576E+01 0.583E+01
   0.887E+02 0.519E+02 -.186E+02   -.864E+02 -.527E+02 0.223E+02   -.214E+01 0.587E+00 -.388E+01
   -.119E+03 0.200E+03 -.146E+03   0.154E+03 -.202E+03 0.151E+03   -.354E+02 0.203E+01 -.523E+01
   -.191E+03 0.224E+03 -.101E+03   0.207E+03 -.241E+03 0.970E+02   -.166E+02 0.166E+02 0.418E+01
   0.757E+02 -.141E+03 -.290E+03   -.562E+02 0.149E+03 0.314E+03   -.196E+02 -.825E+01 -.247E+02
   -.860E+02 -.145E+03 0.335E+03   0.108E+03 0.140E+03 -.358E+03   -.224E+02 0.498E+01 0.231E+02
   0.298E+03 -.199E+02 0.358E+03   -.294E+03 0.527E+02 -.387E+03   -.397E+01 -.328E+02 0.287E+02
   0.466E+02 -.134E+03 -.354E+03   -.270E+02 0.146E+03 0.381E+03   -.198E+02 -.116E+02 -.272E+02
   -.123E+03 -.114E+03 0.272E+03   0.153E+03 0.945E+02 -.283E+03   -.302E+02 0.195E+02 0.104E+02
   -.120E+03 -.213E+03 -.230E+03   0.133E+03 0.228E+03 0.236E+03   -.132E+02 -.158E+02 -.665E+01
   0.182E+03 -.209E+03 0.135E+03   -.200E+03 0.225E+03 -.134E+03   0.181E+02 -.161E+02 -.777E+00
   0.142E+03 -.236E+03 0.652E+02   -.153E+03 0.254E+03 -.564E+02   0.113E+02 -.183E+02 -.882E+01
   -.260E+03 -.469E+02 -.115E+03   0.281E+03 0.353E+02 0.112E+03   -.204E+02 0.118E+02 0.291E+01
   -.619E+02 -.159E+03 0.344E+03   0.848E+02 0.151E+03 -.368E+03   -.230E+02 0.849E+01 0.239E+02
   0.959E+02 0.112E+03 -.337E+03   -.112E+03 -.988E+02 0.365E+03   0.164E+02 -.126E+02 -.272E+02
   0.217E+02 0.154E+03 0.166E+03   -.518E+02 -.168E+03 -.177E+03   0.303E+02 0.146E+02 0.120E+02
   0.503E+02 0.129E+03 -.348E+03   -.718E+02 -.123E+03 0.373E+03   0.216E+02 -.606E+01 -.261E+02
   -.195E+03 0.160E+03 0.290E+03   0.191E+03 -.175E+03 -.312E+03   0.386E+01 0.149E+02 0.212E+02
   0.100E+03 0.138E+03 -.309E+03   -.122E+03 -.129E+03 0.328E+03   0.224E+02 -.914E+01 -.193E+02
   -.654E+02 0.161E+03 0.308E+03   0.454E+02 -.173E+03 -.332E+03   0.201E+02 0.125E+02 0.244E+02
   0.169E+02 -.264E+03 0.116E+02   -.292E+02 0.272E+03 -.849E+01   0.122E+02 -.800E+01 -.308E+01
   -.906E+02 -.172E+03 -.179E+03   0.893E+02 0.177E+03 0.191E+03   0.124E+01 -.526E+01 -.128E+02
   0.392E+03 -.476E+02 0.217E+03   -.422E+03 0.334E+02 -.228E+03   0.300E+02 0.141E+02 0.107E+02
   -.127E+03 0.353E+03 -.201E+02   0.152E+03 -.370E+03 0.340E+02   -.259E+02 0.162E+02 -.139E+02
   -.485E+02 -.106E+03 -.217E+03   0.489E+02 0.106E+03 0.217E+03   -.414E+00 0.321E+00 -.973E-02
   0.340E+03 0.767E+02 0.146E+03   -.361E+03 -.104E+03 -.149E+03   0.215E+02 0.278E+02 0.304E+01
   -.197E+03 0.263E+03 0.107E+03   0.232E+03 -.272E+03 -.111E+03   -.351E+02 0.903E+01 0.460E+01
   0.426E+03 0.287E+02 -.124E+03   -.449E+03 -.299E+02 0.136E+03   0.230E+02 0.137E+01 -.125E+02
   0.172E+01 0.384E+03 -.123E+03   0.161E+02 -.400E+03 0.148E+03   -.178E+02 0.160E+02 -.247E+02
   0.696E+02 -.362E+03 0.578E+02   -.916E+02 0.377E+03 -.763E+02   0.220E+02 -.150E+02 0.186E+02
   -.374E+03 0.811E+02 -.104E+02   0.399E+03 -.660E+02 -.377E+01   -.254E+02 -.152E+02 0.143E+02
   0.152E+03 -.344E+03 -.528E+00   -.183E+03 0.360E+03 -.103E+02   0.306E+02 -.158E+02 0.109E+02
   0.564E+02 -.347E+03 0.103E+03   -.818E+02 0.362E+03 -.125E+03   0.254E+02 -.156E+02 0.221E+02
   -.313E+03 -.943E+02 -.220E+03   0.332E+03 0.125E+03 0.228E+03   -.191E+02 -.312E+02 -.862E+01
   -.243E+03 -.897E+02 -.163E+03   0.254E+03 0.109E+03 0.157E+03   -.110E+02 -.196E+02 0.610E+01
   0.314E+03 0.340E+03 -.193E+03   -.319E+03 -.371E+03 0.205E+03   0.497E+01 0.319E+02 -.119E+02
   0.603E+02 0.201E+03 0.114E+03   -.591E+02 -.206E+03 -.123E+03   -.114E+01 0.460E+01 0.880E+01
   0.454E+02 0.126E+03 0.220E+03   -.642E+02 -.116E+03 -.221E+03   0.187E+02 -.106E+02 0.803E+00
   -.973E+02 -.246E+03 -.403E+03   0.107E+03 0.255E+03 0.425E+03   -.997E+01 -.904E+01 -.215E+02
   -.726E+02 -.302E+03 -.355E+03   0.754E+02 0.317E+03 0.372E+03   -.271E+01 -.147E+02 -.169E+02
   0.187E+03 0.139E+03 -.316E+03   -.214E+03 -.124E+03 0.340E+03   0.273E+02 -.151E+02 -.246E+02
   0.974E+01 0.209E+03 0.317E+03   -.309E+02 -.220E+03 -.342E+03   0.211E+02 0.115E+02 0.244E+02
   -.485E+02 0.148E+03 0.679E+02   0.623E+02 -.190E+03 -.705E+02   -.139E+02 0.426E+02 0.246E+01
   0.885E+02 0.246E+03 -.372E+03   -.101E+03 -.246E+03 0.405E+03   0.125E+02 0.465E-01 -.328E+02
   0.471E+02 0.328E+03 0.358E+03   -.510E+02 -.342E+03 -.375E+03   0.386E+01 0.146E+02 0.171E+02
   0.236E+03 -.114E+02 -.233E+03   -.243E+03 -.119E+02 0.258E+03   0.693E+01 0.235E+02 -.257E+02
   -.147E+03 -.117E+03 0.317E+03   0.168E+03 0.951E+02 -.339E+03   -.202E+02 0.223E+02 0.217E+02
   -.152E+03 -.167E+03 0.368E+03   0.171E+03 0.158E+03 -.398E+03   -.197E+02 0.899E+01 0.301E+02
   -.326E+02 -.163E+03 -.362E+03   0.521E+02 0.167E+03 0.387E+03   -.195E+02 -.393E+01 -.252E+02
   0.126E+03 0.258E+03 0.502E+03   -.136E+03 -.271E+03 -.527E+03   0.960E+01 0.133E+02 0.256E+02
   0.239E+03 -.313E+02 0.294E+03   -.237E+03 0.545E+02 -.310E+03   -.170E+01 -.232E+02 0.160E+02
   -.137E+03 0.276E+02 -.375E+03   0.134E+03 -.467E+02 0.399E+03   0.332E+01 0.192E+02 -.247E+02
   0.222E+03 -.337E+02 0.233E+03   -.219E+03 0.602E+02 -.236E+03   -.304E+01 -.267E+02 0.346E+01
   0.176E+03 0.902E+02 0.325E+03   -.173E+03 -.782E+02 -.341E+03   -.282E+01 -.120E+02 0.170E+02
   -.182E+03 0.293E+02 -.314E+03   0.175E+03 -.544E+02 0.329E+03   0.720E+01 0.252E+02 -.149E+02
   -.309E+03 0.481E+02 -.276E+03   0.314E+03 -.721E+02 0.287E+03   -.475E+01 0.242E+02 -.105E+02
   0.163E+03 -.386E+03 -.573E+01   -.170E+03 0.407E+03 0.922E+01   0.729E+01 -.204E+02 -.355E+01
   0.201E+03 -.439E+03 0.438E+02   -.207E+03 0.463E+03 -.461E+02   0.595E+01 -.247E+02 0.225E+01
   0.811E+02 0.178E+03 -.460E+02   -.770E+02 -.182E+03 0.234E+02   -.428E+01 0.456E+01 0.226E+02
   0.203E+02 -.163E+03 -.151E+03   -.334E+02 0.176E+03 0.122E+03   0.130E+02 -.131E+02 0.283E+02
   0.914E+02 0.113E+03 -.505E+02   -.880E+02 -.105E+03 0.243E+02   -.339E+01 -.818E+01 0.264E+02
   0.324E+03 0.313E+03 0.971E+02   -.342E+03 -.325E+03 -.109E+03   0.181E+02 0.121E+02 0.117E+02
   -.321E+03 -.656E+02 -.465E+02   0.342E+03 0.769E+02 0.234E+02   -.217E+02 -.112E+02 0.233E+02
   -.359E+03 -.122E+03 -.264E+02   0.376E+03 0.137E+03 0.217E+01   -.170E+02 -.148E+02 0.244E+02
   -.381E+01 -.310E+03 -.775E+02   0.176E+01 0.332E+03 0.584E+02   0.206E+01 -.226E+02 0.192E+02
   0.305E+03 0.838E+02 0.371E+02   -.320E+03 -.972E+02 -.110E+02   0.150E+02 0.134E+02 -.262E+02
   -.207E+02 0.195E+03 0.217E+02   0.214E+02 -.196E+03 0.189E+01   -.649E+00 0.127E+00 -.235E+02
   0.360E+03 0.126E+03 0.153E+03   -.380E+03 -.143E+03 -.146E+03   0.205E+02 0.172E+02 -.624E+01
   0.307E+03 -.133E+02 0.569E+02   -.338E+03 0.113E+02 -.615E+02   0.311E+02 0.198E+01 0.442E+01
   -.267E+03 0.456E+03 -.968E+02   0.278E+03 -.480E+03 0.105E+03   -.112E+02 0.237E+02 -.823E+01
   -.954E+02 0.387E+03 0.253E+02   0.997E+02 -.411E+03 -.199E+02   -.435E+01 0.232E+02 -.561E+01
   -.226E+03 -.224E+03 0.355E+02   0.248E+03 0.236E+03 -.842E+01   -.220E+02 -.123E+02 -.270E+02
   -.180E+03 -.247E+03 0.559E+02   0.184E+03 0.261E+03 -.327E+02   -.374E+01 -.144E+02 -.233E+02
   -.594E+02 -.119E+03 0.612E+02   0.563E+02 0.110E+03 -.419E+02   0.299E+01 0.937E+01 -.194E+02
 -----------------------------------------------------------------------------------------------
   -.127E+02 -.242E+02 -.341E+01   -.192E-11 0.639E-12 -.131E-11   0.122E+02 0.241E+02 0.368E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.86747      7.25398      7.93560         0.064322     -0.123663     -0.074630
     -1.20049      2.69715     12.27965        -0.018039      0.049801      0.037307
     12.20618      2.84439      1.56372         0.149664     -0.022876      0.092959
      2.70551     10.13778      5.41350         0.194532      0.028194      0.205718
      4.01768      3.79524      6.27795        -0.068197     -0.077137     -0.132225
     -1.25685     10.52891     10.81815         0.035976      0.226694      0.182665
      5.12116      9.23962      1.60361         0.041201     -0.014613     -0.019233
      8.30320      1.40018      3.05805         0.013606      0.015565      0.059134
      8.66094      9.02906     12.70219         0.018456     -0.029613     -0.122457
     -3.70655     11.59769     12.65583         0.161050      0.000118     -0.016973
      5.58717      8.97057     12.46618        -0.020724      0.051289     -0.124723
      8.31286      9.21315      1.73105         0.039714     -0.041530     -0.062154
      1.46241      2.75042      1.69387        -0.045907     -0.028281     -0.030508
     -1.24789      5.22792      7.56375         0.123534     -0.021667     -0.118831
      9.75477      4.14370      3.25997         0.052219      0.031607     -0.044646
      5.36655      1.42496      3.00729        -0.012481     -0.074907      0.082331
      1.75916      5.25129     10.87543         0.022619      0.205375      0.126187
      8.57351      1.31984      6.00952        -0.024060      0.040724      0.082050
     -1.49036     10.54595      7.82609         0.034465      0.054809      0.020278
      5.21930      6.86565      3.43384         0.058421     -0.072740      0.053929
      1.83469     10.59517     10.85690        -0.164386     -0.038649     -0.020628
     -2.70745      7.86788     10.71017        -0.105477     -0.002013      0.001793
      8.48933      6.42401      6.49207         0.001409     -0.112104     -0.017814
     -1.29524      5.19673     10.79050         0.053591      0.095443     -0.006448
      5.61860      1.34709      6.23563         0.144150     -0.021688     -0.006088
      5.41740      6.54876      6.58437        -0.016813     -0.179516     -0.067928
     -2.90778      7.76015      7.57209         0.018248      0.017032     -0.014856
      3.73854      4.01485      3.25021         0.045966      0.107749     -0.254377
      3.22922      7.92731     10.89911         0.019652     -0.023248      0.025640
     10.22463      3.95972      6.32295        -0.032201      0.013352      0.040091
      2.96718      0.07783      1.87847        -0.077982      0.007454     -0.041475
      1.80497      5.17583      7.62124         0.285271     -0.159898      0.059442
      1.68063     10.30583      7.70317        -0.027015     -0.174211     -0.395352
      1.85488      2.62986     12.40712        -0.101519     -0.064835     -0.054685
      8.22415      6.65875      3.29388        -0.024080      0.047325      0.031952
     11.08101      0.06989     12.29846         0.084635     -0.056345      0.160413
     10.72424      0.25317      1.39293         0.186815     -0.212697      0.046651
     11.94458      1.15802      1.52711         0.011666      0.011278     -0.034229
     -1.34194      8.91677     10.61303        -0.015888     -0.101108     -0.033163
      0.10107      5.36544     11.37548        -0.110508      0.024789      0.204431
     -1.83703      6.77822      7.03500        -0.061555     -0.086618     -0.019669
      2.44715      6.40024      7.00742        -0.020696      0.088505     -0.197413
      7.03710      1.59088      6.78420        -0.103628      0.000451     -0.039364
      5.20736     10.71442     12.06781        -0.065655      0.119903      0.007994
      6.63206      9.67431      1.83721        -0.109939      0.012291      0.028520
     -5.07364     10.58082     12.66458        -0.003158     -0.023365      0.027228
      8.52247      2.93613      3.41897        -0.091228      0.014695     -0.014629
      5.12503      4.96801      6.36565        -0.004533      0.044102      0.055582
      4.73022      3.03453      2.64020        -0.021295     -0.001198     -0.008607
      2.43245      9.09055     11.50060        -0.091183      0.154578      0.026192
      0.22471     10.06918      7.48789         0.092444      0.068446      0.132056
      9.17858      4.87331      6.98464         0.014261     -0.034024     -0.045306
      0.34987      2.39565     11.94678         0.020957     -0.022500      0.018083
      1.97244      1.19778      2.24921         0.035139     -0.051402      0.004746
      6.78494      6.45231      2.78795         0.049287     -0.016795      0.092752
     10.98988      3.51246      2.26736        -0.136545      0.104405      0.039580
     -2.29088     11.08691     11.88571        -0.016568     -0.027492      0.025481
     -1.81919      3.78873     11.25291         0.016706     -0.113433      0.016713
     11.55392      4.03525      7.07287        -0.031276     -0.031381      0.022116
      6.70986      3.04418      9.84718        -0.001135     -0.041569     -0.067770
     -1.75670     11.76917      6.58151        -0.028011     -0.039859     -0.105066
      4.69218      8.03665     11.27337         0.035821     -0.048586      0.188718
      4.53099      8.23626      2.70795        -0.030508      0.192340     -0.127072
      4.18267      0.19328      2.81246         0.013234      0.046350      0.032389
     -4.21055      7.60575      6.77625        -0.053938     -0.111559      0.048090
      2.36529      3.81062     11.60114         0.169680     -0.011702      0.001130
      2.39850      3.96609      2.55067         0.096798     -0.011145      0.102274
      9.85832      0.04698     11.43241        -0.085861      0.017249     -0.079251
      8.67116      8.08283      3.05622         0.022537     -0.031889      0.050198
      2.20893     11.43364      6.63180         0.009439     -0.114999      0.149772
      2.71396      3.93884      7.22372        -0.263955      0.151086      0.063752
     -4.06136      8.37919     11.55076         0.026764      0.026848      0.045828
      9.49350      0.87032      2.00387        -0.106843      0.006851     -0.026731
     -0.18941      2.98461      2.06986         0.017173     -0.012250      0.018237
      0.25221     10.94721     11.25934         0.091285     -0.042730     -0.187511
     -2.24749      6.23258     11.29706         0.062826      0.076368     -0.052009
      0.41704      4.94092      7.06404        -0.150336     -0.047167     -0.167692
      2.45845      9.19996      6.86065         0.021930      0.210093     -0.126793
      4.69416      2.43709      6.86131         0.000921      0.106163     -0.007721
      7.19632      8.62954     12.15976        -0.007236      0.026217      0.026777
      4.16081     10.65912      1.91513        -0.040768      0.146263     -0.045987
      2.61996      1.40534     12.03505         0.064645     -0.097589      0.050067
      9.14972      5.64528      2.62236        -0.015226      0.003562     -0.009967
      6.84745      6.60076      7.14005         0.029383      0.010470      0.008374
      6.91369      1.07169      2.36377         0.147365      0.045018      0.017068
     -2.40436      9.17632      7.32736        -0.072355      0.050616     -0.005557
      2.65918      6.60669     11.42121         0.058739      0.046226      0.065106
      4.25215      5.42862      3.26013        -0.096635     -0.137359      0.073880
     11.78353      1.41457     12.06282         0.059543      0.030890      0.014692
     -4.51799     10.50552      2.05446         0.041143      0.046339      0.006752
      9.74290      2.49530      6.43395         0.034184      0.054637     -0.035776
     -1.46709      3.14180     13.77259         0.037563      0.008519     -0.063262
     -1.53950     11.22280      9.36217        -0.110932     -0.044598     -0.056352
     -1.19595      5.11780      9.28330        -0.133082      0.013533     -0.046580
      3.08846      8.01735      9.38172        -0.116133      0.101725     -0.187842
      5.62811      1.55793      4.74628         0.037377     -0.028333      0.097124
      4.75320      8.83628      0.10910        -0.013869      0.025672      0.049775
      3.45200      0.29666      0.45287        -0.059477      0.020368      0.065039
     10.44608      4.35913      4.87324        -0.024176     -0.013378      0.083873
      5.31479      7.17034      5.18916         0.004218      0.051923     -0.010295
     -3.17126      7.47016      9.03188        -0.040018     -0.038201      0.020317
      1.80819      5.18942      9.13414         0.029891     -0.084112      0.168591
      3.49736      3.58184      4.75451         0.023432      0.019488      0.121039
     10.49341      0.11967     13.79021         0.048033     -0.054977     -0.166432
      8.74850      8.45146      0.26935         0.004136      0.053661      0.059687
      8.57958      0.57946      4.44782        -0.042781     -0.085913     -0.173784
      2.17754     10.63938      9.05781        -0.028525      0.019740      0.123691
      1.84403      2.96020     13.88747        -0.041592     -0.047903      0.070911
      8.23810      6.35974      4.79983        -0.092105     -0.036823     -0.065304
 -----------------------------------------------------------------------------------
    total drift:                               -0.498130     -0.089458      0.272089


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -995.99348200 eV

  energy  without entropy=     -995.99244697  energy(sigma->0) =     -995.99296449
 
 d Force = 0.1479621E-01[ 0.115E-01, 0.181E-01]  d Energy = 0.1505352E-01-0.257E-03
 d Force = 0.7417606E+01[ 0.760E+01, 0.724E+01]  d Ewald  = 0.7775238E+01-0.358E+00


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


    POTLOK:  cpu time      2.1990: real time      2.2046


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


 stress matrix after NEB project (eV)
     -1.42458      0.17200      0.50175
      0.17258     -1.18924     -0.21057
      0.49992     -0.20789     -0.97396
  FORCES: max atom, RMS     0.432877    0.148788
  FORCE total and by dimension    1.553392    0.395352
  Stress total and by dimension    2.245196    1.424580
 Conjugate gradient step on ions:
 trial-energy change:   -0.015054  1 .order   -0.014957   -0.018235   -0.011678
  (g-gl).g = 0.146E+00      g.g   = 0.156E+00  gl.gl    = 0.106E+00
 g(Force)  = 0.153E+00   g(Stress)= 0.243E-02 ortho     = 0.391E-02
 gamma     =   1.38290
 trial     =   0.11316
 opt step  =   0.27861  (harmonic =   0.31472) maximal distance =0.05920625
 next E    =  -996.002322   (d E  =  -0.02389)


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


 writing wavefunctions
     LOOP+:  cpu time    145.5596: real time    146.0187
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    55401. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6915. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9933. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2451.380
                            User time (sec):     2422.713
                          System time (sec):       28.666
                         Elapsed time (sec):     2459.027
  
                   Maximum memory used (kb):      364204.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2863051
                          Major page faults:            0
                 Voluntary context switches:        37801
