 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.08.20  19:08:16
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


 INCAR:
   ISTART = 1
   ICHARG = 0
   SYSTEM = template_dft_relaxation
   PREC = Normal
   ALGO = All
   METAGGA = R2SCAN
   LUSE_VDW = .TRUE.
   BPARAM = 11.95
   CPARAM = 0.0093
   LASPH = .TRUE.
   SYMPREC = 1e-7
   ENCUT = 600
   NELM = 200
   EDIFF = 1e-5
   NELMDL = 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 = 50
   IBRION = 2
   ISIF = 3
   POTIM = 0.2
   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  0.671  0.548  0.668-  95 2.04
   2  0.327  0.436  0.772-  87 1.57 102 1.62  66 1.63  40 1.63   8 3.12
   3  0.665  0.103  0.437-  91 1.56 106 1.62  70 1.64  43 1.64   9 3.06
   4  0.335  0.898  0.561-  86 1.56  93 1.62  61 1.64  51 1.64   6 3.07
   5  0.672  0.563  0.224-  88 1.57 100 1.62  63 1.63  55 1.63   7 3.11
   6  0.114  0.673  0.555-  65 1.59 101 1.60  41 1.61  86 1.67   4 3.07
   7  0.442  0.341  0.229-  67 1.59 103 1.61  49 1.61  88 1.65   5 3.11
   8  0.558  0.660  0.767-  62 1.58  50 1.60  87 1.64  95 1.64   2 3.12
   9  0.887  0.327  0.445-  59 1.59  52 1.61  99 1.61  91 1.67   3 3.06
  10  0.227  0.998  0.895-  82 1.73  46 1.73  98 1.74  57 1.74
  11  0.001  0.228  0.891-  92 1.72  89 1.73  58 1.73  53 1.76
  12  0.771  0.768  0.897-  62 1.69  80 1.74  97 1.76  44 1.76
  13  0.999  0.772  0.108- 105 1.72  90 1.72  69 1.73  45 1.75
  14  0.229  0.233  0.101-  67 1.68  74 1.74  54 1.76 108 1.76
  15  0.772  0.002  0.104-  81 1.72  38 1.73  73 1.74 104 1.74
  16  0.109  0.443  0.558-  59 1.69  41 1.71  94 1.78  77 1.78
  17  0.555  0.659  0.559-  95 1.73  60 1.74  42 1.74  78 1.75
  18  0.888  0.325  0.229-  99 1.69  56 1.73  83 1.74  47 1.77
  19  0.438  0.108  0.232-  49 1.69  64 1.72  85 1.74  96 1.79
  20  0.562  0.893  0.765-  50 1.70  68 1.72  75 1.74 107 1.79
  21  0.112  0.675  0.769- 101 1.69  72 1.73  76 1.74  39 1.77
  22  0.891  0.558  0.441-  65 1.69  52 1.71  84 1.78 109 1.78
  23  0.446  0.342  0.437- 103 1.70  71 1.74  48 1.75  79 1.76
  24  0.003  0.227  0.109-  56 1.52  74 1.52  92 1.53  38 1.54
  25  0.341  0.902  0.774-  75 1.51  39 1.51  57 1.51  93 1.57
  26  0.111  0.443  0.777-  94 1.50  76 1.51  58 1.52  40 1.58
  27  0.443  0.106  0.443-  79 1.49  96 1.51  61 1.55  43 1.56
  28  0.775  0.771  0.110-  81 1.51  97 1.51  45 1.52  63 1.55
  29  0.675  0.569  0.434-  84 1.50  48 1.52  60 1.52 100 1.57
  30  0.226  0.997  0.104-  64 1.52  90 1.52  54 1.53  98 1.54
  31  0.325  0.432  0.561-  77 1.50  71 1.51  42 1.52 102 1.56
  32  0.558  0.896  0.556-  78 1.50 107 1.51  70 1.55  51 1.56
  33  0.659  0.099  0.224-  85 1.51  47 1.51  73 1.52 106 1.57
  34  0.997  0.773  0.890-  72 1.52  80 1.52 105 1.53  46 1.54
  35  0.889  0.557  0.221- 109 1.50  83 1.51  69 1.52  55 1.58
  36  0.774  0.002  0.894-  68 1.52  89 1.52  44 1.53 104 1.54
  37  0.225  0.229  0.888-  82 1.51 108 1.51  53 1.52  66 1.56
  38  0.908  0.107  0.129-  24 1.54  15 1.73
  39  0.249  0.783  0.796-  25 1.51  21 1.77
  40  0.228  0.459  0.808-  26 1.58   2 1.63
  41  0.157  0.584  0.544-   6 1.61  16 1.71
  42  0.415  0.556  0.550-  31 1.52  17 1.74
  43  0.561  0.125  0.466-  27 1.56   3 1.64
  44  0.808  0.911  0.893-  36 1.53  12 1.76
  45  0.891  0.798  0.142-  28 1.52  13 1.75
  46  0.092  0.893  0.870-  34 1.54  10 1.73
  47  0.751  0.217  0.201-  33 1.51  18 1.77
  48  0.587  0.446  0.448-  29 1.52  23 1.75
  49  0.482  0.247  0.228-   7 1.61  19 1.69
  50  0.519  0.753  0.763-   8 1.60  20 1.70
  51  0.439  0.876  0.533-  32 1.56   4 1.64
  52  0.844  0.417  0.456-   9 1.61  22 1.71
  53  0.108  0.202  0.856-  37 1.52  11 1.76
  54  0.194  0.090  0.105-  30 1.53  14 1.76
  55  0.773  0.542  0.189-  35 1.58   5 1.63
  56  0.982  0.313  0.157-  24 1.52  18 1.73
  57  0.322  0.990  0.820-  25 1.51  10 1.74
  58  0.021  0.348  0.834-  26 1.52  11 1.73
  59  0.986  0.347  0.511-   9 1.59  16 1.69
  60  0.637  0.649  0.473-  29 1.52  17 1.74
  61  0.361  0.017  0.512-  27 1.55   4 1.64
  62  0.651  0.683  0.841-   8 1.58  12 1.69
  63  0.685  0.675  0.171-  28 1.55   5 1.63
  64  0.322  0.023  0.168-  30 1.52  19 1.72
  65  0.015  0.653  0.488-   6 1.59  22 1.69
  66  0.314  0.325  0.826-  37 1.56   2 1.63
  67  0.349  0.319  0.156-   7 1.59  14 1.68
  68  0.677  0.975  0.831-  36 1.52  20 1.72
  69  0.981  0.653  0.165-  35 1.52  13 1.73
  70  0.639  0.984  0.485-  32 1.55   3 1.64
  71  0.362  0.354  0.521-  31 1.51  23 1.74
  72  0.019  0.687  0.843-  34 1.52  21 1.73
  73  0.678  0.010  0.179-  33 1.52  15 1.74
  74  0.113  0.238  0.141-  24 1.52  14 1.74
  75  0.455  0.919  0.800-  25 1.51  20 1.74
  76  0.113  0.552  0.800-  26 1.51  21 1.74
  77  0.215  0.411  0.524-  31 1.50  16 1.78
  78  0.560  0.789  0.540-  32 1.50  17 1.75
  79  0.441  0.213  0.461-  27 1.49  23 1.76
  80  0.887  0.761  0.856-  34 1.52  12 1.74
  81  0.758  0.871  0.123-  28 1.51  15 1.72
  82  0.242  0.129  0.874-  37 1.51  10 1.73
  83  0.888  0.449  0.198-  35 1.51  18 1.74
  84  0.787  0.594  0.471-  29 1.50  22 1.78
  85  0.545  0.080  0.198-  33 1.51  19 1.74
  86  0.222  0.800  0.526-   4 1.56   6 1.67
  87  0.447  0.539  0.792-   2 1.57   8 1.64
  88  0.554  0.461  0.201-   5 1.57   7 1.65
  89  0.874  0.114  0.862-  36 1.52  11 1.73
  90  0.126  0.887  0.136-  30 1.52  13 1.72
  91  0.779  0.201  0.473-   3 1.56   9 1.67
  92  0.009  0.251  0.006-  24 1.53  11 1.72
  93  0.343  0.925  0.669-  25 1.57   4 1.62
  94  0.097  0.414  0.678-  26 1.50  16 1.78
  95  0.604  0.651  0.666-   8 1.64  17 1.73   1 2.04
  96  0.411  0.060  0.348-  27 1.51  19 1.79
  97  0.754  0.729  0.013-  28 1.51  12 1.76
  98  0.261  0.985  0.007-  30 1.54  10 1.74
  99  0.915  0.316  0.340-   9 1.61  18 1.69
 100  0.690  0.598  0.330-  29 1.57   5 1.62
 101  0.084  0.684  0.659-   6 1.60  21 1.69
 102  0.308  0.402  0.666-  31 1.56   2 1.62
 103  0.402  0.350  0.330-   7 1.61  23 1.70
 104  0.740  0.015  0.991-  36 1.54  15 1.74
 105  0.990  0.749  0.992-  34 1.53  13 1.72
 106  0.658  0.077  0.329-  33 1.57   3 1.62
 107  0.591  0.943  0.650-  32 1.51  20 1.79
 108  0.245  0.271  0.985-  37 1.51  14 1.76
 109  0.903  0.585  0.321-  35 1.50  22 1.78
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.6281479926
 B/A-ratio  =     1.7338555446
 C/A-ratio  =     1.0769460450
 COS(alpha) =     0.0008526426
 COS(beta)  =     0.0066536956
 COS(gamma) =     0.8638033242
  
  Lattice vectors:
  
 A1 = (  -6.8008207293,  11.8098822898,   0.0439933609)
 A2 = ( -20.5024129676,  11.7469967587,   0.0105238478)
 A3 = (   0.0393289174,   0.0806658793,  14.6765057084)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

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


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


The overall configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2381.0612

  direct lattice vectors                    reciprocal lattice vectors
    13.701592238  0.062885531  0.033469513     0.072792860  0.041919970 -0.000425467
    -6.800820729 11.809882290  0.043993361    -0.000386483  0.084454015 -0.000463145
     0.039328917  0.080665879 14.676505708    -0.000164844 -0.000348752  0.068138468

  length of vectors
    13.701777427 13.628147993 14.676780081     0.084001579  0.084456169  0.068139560

  position of ions in fractional coordinates (direct lattice)
     0.671257530  0.547648638  0.667625040
     0.327398452  0.435788920  0.771845353
     0.664915023  0.103104322  0.437111224
     0.335445687  0.898407196  0.561219785
     0.672257180  0.563352632  0.223716807
     0.113800665  0.673490488  0.554624744
     0.441937693  0.340608015  0.229341903
     0.558257238  0.659736353  0.767366953
     0.886517799  0.327126145  0.444576409
     0.227151444  0.997762552  0.895169954
     0.000805806  0.228046448  0.891154885
     0.770964098  0.767538141  0.896754627
     0.998792698  0.771911850  0.107819222
     0.229370065  0.232549221  0.101083462
     0.772486416  0.002252507  0.103762407
     0.108791657  0.442535464  0.558476715
     0.555472920  0.659236218  0.558743791
     0.887950991  0.325266395  0.229284481
     0.438467644  0.107777226  0.231810004
     0.561682479  0.892636278  0.765268839
     0.111715127  0.674576495  0.769140451
     0.891377506  0.558267718  0.440787351
     0.445555584  0.341779089  0.436807403
     0.002895438  0.227385328  0.108667029
     0.341175734  0.901765985  0.774021553
     0.111069662  0.443241375  0.776841528
     0.442677789  0.106091033  0.442649409
     0.774934583  0.770670334  0.109608263
     0.674989462  0.569367989  0.434451902
     0.225833654  0.997441499  0.104237061
     0.325277874  0.432065965  0.561467435
     0.558223409  0.896007994  0.555806682
     0.658772838  0.098507475  0.224025933
     0.996759343  0.772530297  0.889982077
     0.889420692  0.556848822  0.221389603
     0.774388541  0.002438051  0.894328621
     0.224557010  0.229175069  0.887727338
     0.907712271  0.106772453  0.129122843
     0.249283315  0.782776489  0.795579338
     0.228254495  0.459330939  0.808042585
     0.156806438  0.583911857  0.543627283
     0.414783941  0.555822338  0.549544441
     0.561371721  0.124760457  0.465957797
     0.807651598  0.910813139  0.893050757
     0.891090273  0.798139345  0.141994916
     0.091712868  0.893410447  0.869944803
     0.750839231  0.217133224  0.201495292
     0.586518276  0.446131682  0.448079895
     0.481844821  0.247462438  0.227558936
     0.518676166  0.752530161  0.763047933
     0.439007548  0.876020389  0.532906861
     0.843898949  0.416986640  0.455906587
     0.108263511  0.201864087  0.855734788
     0.193576048  0.089710592  0.105330023
     0.773263616  0.541898540  0.188695767
     0.981590392  0.313406167  0.156507493
     0.321898255  0.989733052  0.820410065
     0.020549534  0.348068827  0.833963646
     0.985948952  0.347492772  0.510651910
     0.637469760  0.649040405  0.472900055
     0.360724624  0.016738043  0.511891698
     0.650736768  0.683381266  0.841372885
     0.685006590  0.674888398  0.170990538
     0.322057429  0.022682099  0.168047440
     0.015033899  0.653110002  0.487681568
     0.314237898  0.324940481  0.825718424
     0.348915288  0.318925886  0.155759887
     0.677004343  0.974719254  0.830923519
     0.980886040  0.652796446  0.165301888
     0.639214971  0.983767148  0.485293349
     0.362141116  0.353769491  0.520651764
     0.019230906  0.686956642  0.842771886
     0.677879561  0.009722708  0.178798076
     0.112717074  0.238352101  0.141348381
     0.455128065  0.919041779  0.799972231
     0.112668205  0.551616141  0.799644866
     0.214793900  0.411152125  0.523980924
     0.560302425  0.788709318  0.539531186
     0.441049669  0.213082915  0.460698337
     0.887018868  0.761127134  0.856140671
     0.757620395  0.870682064  0.123251087
     0.241743122  0.129098390  0.873928032
     0.888027991  0.448641360  0.198033414
     0.787029595  0.593825477  0.471288814
     0.544557972  0.080016822  0.197908542
     0.222023667  0.799627653  0.526247411
     0.446765465  0.538718978  0.792302668
     0.553661375  0.461420435  0.201299003
     0.873589742  0.113830413  0.861677762
     0.125595804  0.886524032  0.136296084
     0.778514387  0.200913022  0.472715147
     0.008794360  0.250736498  0.006361716
     0.343083773  0.925164074  0.669017983
     0.096922272  0.414024349  0.677520320
     0.603817662  0.651391161  0.665806590
     0.410575194  0.060285861  0.347636606
     0.754204814  0.728925424  0.012631976
     0.260506710  0.985213716  0.007110028
     0.915296217  0.316475746  0.340070792
     0.690432179  0.597615054  0.330043306
     0.084305061  0.684399313  0.658646761
     0.308435393  0.401769355  0.665510218
     0.401877833  0.349813833  0.330425756
     0.739926505  0.014871081  0.991425996
     0.989716606  0.749163607  0.992376668
     0.657640057  0.077067324  0.329284864
     0.591216073  0.943483226  0.650309037
     0.245349240  0.270925283  0.984683849
     0.902549964  0.584571955  0.320990124

  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)
     0.072792860  0.041919970 -0.000425467     1.000000000 -0.000000000  0.000000000
    -0.000386483  0.084454015 -0.000463145    -0.000000000  1.000000000  0.000000000
    -0.000164844 -0.000348752  0.068138468    -0.000000000  0.000000000  1.000000000

  Length of vectors
     0.084001579  0.084456169  0.068139560

  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 = 635040
   max r-space proj   IRMAX =   2773   max aug-charges    IRDMAX=  10033
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   90
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  180
   support grid    NGXF=   168 NGYF=  168 NGZF=  180
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.19, 10.25, 10.19 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.38, 20.49, 20.39 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.  27.37 27.22 29.31*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    =     50    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     50    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.2000    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 = 0.31E+47 mass=  -0.429E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  63.55 28.09 26.98 30.97 16.00
  Ionic Valenz
   ZVAL   =  19.00 12.00 11.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     771.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.48E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.00     timestep for ELM

  volume/ion in A,a.u.               =      21.84       147.41
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.124181  2.124393 17.194800  1.263782
  Thomas-Fermi vector in A             =   2.260851
 
 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 :     2381.06
      direct lattice vectors                 reciprocal lattice vectors
    13.701592238  0.062885531  0.033469513     0.072792860  0.041919970 -0.000425467
    -6.800820729 11.809882290  0.043993361    -0.000386483  0.084454015 -0.000463145
     0.039328917  0.080665879 14.676505708    -0.000164844 -0.000348752  0.068138468

  length of vectors
    13.701777427 13.628147993 14.676780081     0.084001579  0.084456169  0.068139560


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2383.95
      direct lattice vectors                 reciprocal lattice vectors
    13.706912211  0.061916588  0.036318030     0.072767753  0.041911684 -0.000446766
    -6.803966898 11.813638626  0.045012557    -0.000380124  0.084430815 -0.000477352
     0.042229710  0.083213346 14.684584635    -0.000178805 -0.000362462  0.068101192

  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) 
   0.67125753  0.54764864  0.66762504
   0.32739845  0.43578892  0.77184535
   0.66491502  0.10310432  0.43711122
   0.33544569  0.89840720  0.56121979
   0.67225718  0.56335263  0.22371681
   0.11380067  0.67349049  0.55462474
   0.44193769  0.34060802  0.22934190
   0.55825724  0.65973635  0.76736695
   0.88651780  0.32712615  0.44457641
   0.22715144  0.99776255  0.89516995
   0.00080581  0.22804645  0.89115489
   0.77096410  0.76753814  0.89675463
   0.99879270  0.77191185  0.10781922
   0.22937007  0.23254922  0.10108346
   0.77248642  0.00225251  0.10376241
   0.10879166  0.44253546  0.55847672
   0.55547292  0.65923622  0.55874379
   0.88795099  0.32526639  0.22928448
   0.43846764  0.10777723  0.23181000
   0.56168248  0.89263628  0.76526884
   0.11171513  0.67457650  0.76914045
   0.89137751  0.55826772  0.44078735
   0.44555558  0.34177909  0.43680740
   0.00289544  0.22738533  0.10866703
   0.34117573  0.90176599  0.77402155
   0.11106966  0.44324137  0.77684153
   0.44267779  0.10609103  0.44264941
   0.77493458  0.77067033  0.10960826
   0.67498946  0.56936799  0.43445190
   0.22583365  0.99744150  0.10423706
   0.32527787  0.43206596  0.56146744
   0.55822341  0.89600799  0.55580668
   0.65877284  0.09850747  0.22402593
   0.99675934  0.77253030  0.88998208
   0.88942069  0.55684882  0.22138960
   0.77438854  0.00243805  0.89432862
   0.22455701  0.22917507  0.88772734
   0.90771227  0.10677245  0.12912284
   0.24928331  0.78277649  0.79557934
   0.22825450  0.45933094  0.80804259
   0.15680644  0.58391186  0.54362728
   0.41478394  0.55582234  0.54954444
   0.56137172  0.12476046  0.46595780
   0.80765160  0.91081314  0.89305076
   0.89109027  0.79813935  0.14199492
   0.09171287  0.89341045  0.86994480
   0.75083923  0.21713322  0.20149529
   0.58651828  0.44613168  0.44807990
   0.48184482  0.24746244  0.22755894
   0.51867617  0.75253016  0.76304793
   0.43900755  0.87602039  0.53290686
   0.84389895  0.41698664  0.45590659
   0.10826351  0.20186409  0.85573479
   0.19357605  0.08971059  0.10533002
   0.77326362  0.54189854  0.18869577
   0.98159039  0.31340617  0.15650749
   0.32189826  0.98973305  0.82041007
   0.02054953  0.34806883  0.83396365
   0.98594895  0.34749277  0.51065191
   0.63746976  0.64904040  0.47290005
   0.36072462  0.01673804  0.51189170
   0.65073677  0.68338127  0.84137288
   0.68500659  0.67488840  0.17099054
   0.32205743  0.02268210  0.16804744
   0.01503390  0.65311000  0.48768157
   0.31423790  0.32494048  0.82571842
   0.34891529  0.31892589  0.15575989
   0.67700434  0.97471925  0.83092352
   0.98088604  0.65279645  0.16530189
   0.63921497  0.98376715  0.48529335
   0.36214112  0.35376949  0.52065176
   0.01923091  0.68695664  0.84277189
   0.67787956  0.00972271  0.17879808
   0.11271707  0.23835210  0.14134838
   0.45512807  0.91904178  0.79997223
   0.11266820  0.55161614  0.79964487
   0.21479390  0.41115213  0.52398092
   0.56030243  0.78870932  0.53953119
   0.44104967  0.21308291  0.46069834
   0.88701887  0.76112713  0.85614067
   0.75762039  0.87068206  0.12325109
   0.24174312  0.12909839  0.87392803
   0.88802799  0.44864136  0.19803341
   0.78702959  0.59382548  0.47128881
   0.54455797  0.08001682  0.19790854
   0.22202367  0.79962765  0.52624741
   0.44676547  0.53871898  0.79230267
   0.55366137  0.46142043  0.20129900
   0.87358974  0.11383041  0.86167776
   0.12559580  0.88652403  0.13629608
   0.77851439  0.20091302  0.47271515
   0.00879436  0.25073650  0.00636172
   0.34308377  0.92516407  0.66901798
   0.09692227  0.41402435  0.67752032
   0.60381766  0.65139116  0.66580659
   0.41057519  0.06028586  0.34763661
   0.75420481  0.72892542  0.01263198
   0.26050671  0.98521372  0.00711003
   0.91529622  0.31647575  0.34007079
   0.69043218  0.59761505  0.33004331
   0.08430506  0.68439931  0.65864676
   0.30843539  0.40176935  0.66551022
   0.40187783  0.34981383  0.33042576
   0.73992651  0.01487108  0.99142600
   0.98971661  0.74916361  0.99237667
   0.65764006  0.07706732  0.32928486
   0.59121607  0.94348323  0.65030904
   0.24534924  0.27092528  0.98468385
   0.90254996  0.58457196  0.32099012
 
 position of ions in cartesian coordinates  (Angst):
   5.49909372  6.56373289  9.84496228
   1.55251361  5.22946606 11.35812242
   8.42639162  1.29472340  6.44205566
  -1.49169410 10.67644921  8.28749653
   5.38853204  6.71344983  3.33066489
  -2.99922497  8.00573909  8.17339118
   3.74785578  4.06883212  3.39571368
   3.19244409  7.88841530 11.30997408
   9.93946383  3.95493256  6.56889091
  -3.63806172 11.86995251 13.18946451
  -1.50481403  2.76513817 13.08909926
   5.37881479  9.18535508 13.22079478
   8.43965658  9.18769503  1.64979752
   1.56518505  2.76895697  1.50145953
  10.57305584  0.08355015  1.54882340
  -1.49702116  5.27818318  8.21959652
   3.14949090  7.86550490  8.24799986
   9.96328147  3.91569254  3.40912384
   5.28384811  1.31910878  3.42157762
   1.65538218 10.63898216 11.28954179
  -3.02674923  8.03573766 11.32171016
   8.43394815  6.68468728  6.52361212
   3.79762179  4.09962526  6.44075489
  -1.50246098  2.69434176  1.60495263
  -1.42765659 10.73364229 11.41102244
  -1.46202158  5.30427774 11.42453624
   5.36129337  1.31646735  6.51603009
   5.38095766  9.15909975  1.66850735
   5.39334728  6.80166144  6.42387579
  -3.68504066 11.80227674  1.58127517
   1.54050353  5.16839472  8.27027495
   1.57681906 10.66168775  8.21540182
   8.36511583  1.22286021  3.31430036
   8.43835205  9.25796480 13.12917429
   8.40815764  6.65010932  3.30349190
  10.62894825  0.14963274 13.15164477
   1.55312339  2.79226128 13.04633335
  11.71604135  1.32846787  1.93015011
  -1.87665497  9.32435061 11.71910506
   0.03540209  5.50417969 11.88708869
  -1.80120171  6.94964333  8.00948540
   1.92476533  6.63460978  8.10372723
   6.86153852  1.54629537  6.86290974
   4.90695871 10.87942428 13.17396598
   6.78693747  9.49342255  2.14892639
  -4.78509797 10.62701449 12.81012358
   8.81893344  2.62778854  2.99192945
   5.01979516  5.34179092  6.61550445
   4.92804323  2.97115957  3.36678383
   2.01887646  8.98146178 11.24934351
   0.07840344 10.41629230  7.87444304
   8.74483821  5.01440827  6.73770516
   0.14419613  2.45982791 12.57170071
   2.04633694  1.08014121  1.55630225
   6.91700914  6.46360637  2.81911520
  11.32408741  3.77564259  2.34362426
  -2.28821259 11.77505269 12.09506847
  -2.05279347  4.17921656 12.25567271
  11.16591785  4.20704285  7.54287228
   4.33894193  7.74332530  6.99040962
   4.84880143  0.26165087  7.52559107
   4.30166665  8.17944432 12.40025803
   4.80261084  8.02722264  2.56216105
   4.26505181  0.30168137  2.47812618
  -4.21651569  7.75343692  7.18669700
   2.12817220  3.92387715 12.14347378
   2.61786310  3.80098340  2.31171952
   2.67982587 11.62092061 12.26059395
   9.00665009  7.78446695  2.48760259
   2.08692493 11.69751821  7.18708405
   2.57646369  4.24274832  7.66903278
  -4.37522963  8.18206936 12.39981158
   9.22893887  0.17187576  2.64724701
  -0.07102744  2.83340052  2.08875881
   0.01720283 10.94692666 11.79646166
  -2.17625952  6.58611095 11.76403084
   0.16745414  4.91143301  7.71548604
   2.33438386  9.39332088  7.97188356
   4.61206278  2.58138242  6.78557772
   7.01095274  9.11366385 12.62832608
   4.46410042 10.34023820  1.87255671
   2.46866132  1.61033511 12.83998025
   9.12405641  5.37022031  2.95589764
   6.76359325  7.10051868  6.96933885
   6.92491475  0.99519853  2.92635215
  -2.37534982  9.49992074  7.76608247
   2.48882744  6.45421460 11.66688770
   4.45592161  5.50037627  2.99319618
  11.22931905  1.46876793 12.68066500
  -4.30286815 10.48863707  2.04355506
   9.31910461  2.45984841  6.97270189
  -1.58446705  2.96223474  0.10469285
  -1.56476929 11.00162074  9.87103017
  -1.46106979  4.95032661  9.96508910
   3.86945433  7.78453220  9.82058058
   5.22921273  0.76583057  5.11848456
   5.37701250  8.65697100  0.24270401
  -3.13062551 11.65221366  0.15641226
  10.40209535  3.82253230  5.03560827
   5.40872759  7.12780486  4.89328199
  -3.47345961  8.14110722  9.69956363
   1.51986843  4.81792888  9.79536288
   3.14034031  4.18318658  4.87833563
  10.07602741  0.30213064 14.57608850
   8.50479508  8.98982381 14.63070539
   8.49954526  0.97807413  4.85815252
   1.70971723 11.23206253  9.60555900
   1.55788751  3.29445500 14.47184876
   8.40342671  6.98637626  4.76693858
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   79487

 maximum and minimum number of plane-waves per node :      1992     1984

 maximum number of plane-waves:     79487
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   29
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -29


 real space projection operators:
  total allocation   :      45241.75 KBytes
  max/ min on nodes  :       1539.48        990.09


 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    56470. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6969. kBytes
   fftplans  :       1698. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10383. kBytes
 
     INWAV:  cpu time      2.9731: real time      2.9879
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 59
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 178475 points

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


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


 Maximum index for non-local projection operator          400
 Maximum index for augmentation-charges          498 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.133
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0034: real time      0.0034


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




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


    POTLOK:  cpu time      0.5454: real time      0.5482
    SETDIJ:  cpu time      1.7821: real time      1.7871
    TRIAL :  cpu time      4.0236: real time      4.0390
    CORREC:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      6.3603: real time      6.3842

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) :-0.1008965E+04  (-0.1618998E-03)
 number of electron     771.0000052 magnetization       0.9999999
 augmentation part      164.3447199 magnetization       0.0533374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.35203716
  Ewald energy   TEWEN  =     -3825.19387498
  -Hartree energ DENC   =    -65620.90409317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.61632208
  PAW double counting   =     84571.61063373   -92005.49837079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.22430072
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96480507 eV

  energy without entropy =    -1008.96480507  energy(sigma->0) =    -1008.96480507


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




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


    TRIAL :  cpu time      3.0569: real time      3.0655
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0591: real time      3.0678

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) :-0.8945847E-04  (-0.8945774E-04)
 number of electron     771.0000052 magnetization       0.9999999
 augmentation part      164.3447199 magnetization       0.0533374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.35203716
  Ewald energy   TEWEN  =     -3825.19387498
  -Hartree energ DENC   =    -65620.90409317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.61632208
  PAW double counting   =     84571.61063373   -92005.49837079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.22439018
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96489453 eV

  energy without entropy =    -1008.96489453  energy(sigma->0) =    -1008.96489453


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




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


    TRIAL :  cpu time      2.3419: real time      2.3488
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3432: real time      2.3502

 eigenvalue-minimisations  :  2070
 total energy-change (2. order) :-0.6621049E-05  (-0.6621391E-05)
 number of electron     771.0000052 magnetization       0.9999999
 augmentation part      164.3447199 magnetization       0.0533374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.35203716
  Ewald energy   TEWEN  =     -3825.19387498
  -Hartree energ DENC   =    -65620.90409317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.61632208
  PAW double counting   =     84571.61063373   -92005.49837079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.22439680
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96490115 eV

  energy without entropy =    -1008.96490115  energy(sigma->0) =    -1008.96490115


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




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


    TRIAL :  cpu time      2.0008: real time      2.0066
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0021: real time      2.0079

 eigenvalue-minimisations  :  1710
 total energy-change (2. order) :-0.1350578E-05  (-0.1348987E-05)
 number of electron     771.0000052 magnetization       0.9999999
 augmentation part      164.3447199 magnetization       0.0533374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.35203716
  Ewald energy   TEWEN  =     -3825.19387498
  -Hartree energ DENC   =    -65620.90409317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.61632208
  PAW double counting   =     84571.61063373   -92005.49837079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.22439815
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96490250 eV

  energy without entropy =    -1008.96490250  energy(sigma->0) =    -1008.96490250


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




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


    TRIAL :  cpu time      1.7886: real time      1.7938
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1819: real time      0.1824
    --------------------------------------------
      LOOP:  cpu time      1.9719: real time      1.9776

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.3461173E-06  (-0.3474846E-06)
 number of electron     771.0000052 magnetization       0.9999999
 augmentation part      164.3656445 magnetization       0.0535022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.35203716
  Ewald energy   TEWEN  =     -3825.19387498
  -Hartree energ DENC   =    -65620.90409317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.61632208
  PAW double counting   =     84571.61063373   -92005.49837079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.22439850
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96490285 eV

  energy without entropy =    -1008.96490285  energy(sigma->0) =    -1008.96490285


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




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


    POTLOK:  cpu time      0.5159: real time      0.5173
    SETDIJ:  cpu time      1.7816: real time      1.7864
    TRIAL :  cpu time      1.9890: real time      1.9962
    CORREC:  cpu time     13.3722: real time     13.4114
    CHARGE:  cpu time      0.1636: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time     17.8233: real time     17.8766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1042903E-03  (-0.2751735E-04)
 number of electron     771.0000052 magnetization       0.9999999
 augmentation part      164.3656870 magnetization       0.0535040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.35203716
  Ewald energy   TEWEN  =     -3825.19387498
  -Hartree energ DENC   =    -65620.38999472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.61400117
  PAW double counting   =     84564.37278110   -91999.03703517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.95976330
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96500714 eV

  energy without entropy =    -1008.96500714  energy(sigma->0) =    -1008.96500714


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




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


    POTLOK:  cpu time      0.5205: real time      0.5217
    SETDIJ:  cpu time      1.8645: real time      1.8717
    TRIAL :  cpu time      1.9899: real time      1.9949
    CORREC:  cpu time      3.2775: real time      3.2855
    EDDIAG:  cpu time      0.5061: real time      0.5076
    CHARGE:  cpu time      0.1538: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      8.3134: real time      8.3369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3250752E-05  (-0.1991072E-05)
 number of electron     771.0000052 magnetization       0.9999999
 augmentation part      164.3657332 magnetization       0.0535061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.35203716
  Ewald energy   TEWEN  =     -3825.19387498
  -Hartree energ DENC   =    -65620.40426509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.61453042
  PAW double counting   =     84564.39134654   -91999.06127473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.94035131
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96501039 eV

  energy without entropy =    -1008.96501039  energy(sigma->0) =    -1008.96501039


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


  average scaling for gradient   0.8543


 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 -85.9354       2 -53.9208       3 -54.2092       4 -54.2290       5 -53.7857
       6 -51.7183       7 -51.9352       8 -52.4219       9 -51.7148      10-106.0173
      11-105.9017      12-105.4938      13-105.8647      14-105.3895      15-106.0244
      16-104.8006      17-106.0188      18-105.3382      19-105.6621      20-105.8063
      21-105.3338      22-104.7816      23-105.6129      24 -84.9026      25 -85.5413
      26 -85.2329      27 -86.0699      28 -85.4370      29 -85.2462      30 -85.0425
      31 -85.2957      32 -86.1442      33 -85.5327      34 -84.9021      35 -85.1879
      36 -85.0864      37 -85.4388      38-125.3203      39-125.5164      40-126.2697
      41-123.5489      42-125.5563      43-126.8524      44-125.2870      45-125.5759
      46-125.3101      47-125.5199      48-125.3870      49-123.9573      50-124.2726
      51-126.8910      52-123.4924      53-125.5808      54-125.2594      55-126.2197
      56-125.0555      57-125.6011      58-125.3707      59-123.4746      60-125.4901
      61-126.7657      62-124.1247      63-126.2583      64-125.3447      65-123.4569
      66-126.2903      67-123.8082      68-125.4113      69-125.3400      70-126.7993
      71-125.4159      72-125.0482      73-125.6152      74-125.0576      75-125.5876
      76-125.3338      77-125.0864      78-126.0660      79-125.9170      80-125.0797
      81-125.6687      82-125.6540      83-125.2927      84-125.0508      85-125.5452
      86-125.1104      87-125.3134      88-125.0628      89-125.3181      90-125.2837
      91-125.1079      92-125.3166      93-126.6406      94-125.1940      95-124.8565
      96-125.9258      97-125.4734      98-125.3462      99-123.6728     100-126.2261
     101-123.6753     102-126.3212     103-123.7871     104-125.3697     105-125.2858
     106-126.6415     107-125.9734     108-125.4398     109-125.1252
 
 
 
 E-fermi :   1.7218     XC(G=0):  -6.4969     alpha+bet : -5.9062

 Fermi energy:         1.7218221172

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1744      1.00000
      2    -140.1594      1.00000
      3    -139.8647      1.00000
      4    -139.7314      1.00000
      5    -138.3567      1.00000
      6    -137.8701      1.00000
      7    -137.6512      1.00000
      8    -137.6487      1.00000
      9    -113.3260      1.00000
     10    -106.8482      1.00000
     11    -106.8432      1.00000
     12    -106.8413      1.00000
     13    -106.7241      1.00000
     14    -106.6888      1.00000
     15    -106.6301      1.00000
     16    -106.4851      1.00000
     17    -106.4370      1.00000
     18    -106.3171      1.00000
     19    -106.2116      1.00000
     20    -106.1610      1.00000
     21    -106.1567      1.00000
     22    -105.6241      1.00000
     23    -105.6052      1.00000
     24     -94.4271      1.00000
     25     -94.4085      1.00000
     26     -94.4075      1.00000
     27     -94.3899      1.00000
     28     -94.3429      1.00000
     29     -94.3267      1.00000
     30     -94.1044      1.00000
     31     -94.0945      1.00000
     32     -94.0511      1.00000
     33     -93.9704      1.00000
     34     -93.9595      1.00000
     35     -93.9121      1.00000
     36     -92.5979      1.00000
     37     -92.5725      1.00000
     38     -92.5496      1.00000
     39     -92.1188      1.00000
     40     -92.0756      1.00000
     41     -92.0610      1.00000
     42     -91.9122      1.00000
     43     -91.9087      1.00000
     44     -91.8491      1.00000
     45     -91.8467      1.00000
     46     -91.8389      1.00000
     47     -91.8366      1.00000
     48     -69.2985      1.00000
     49     -69.2240      1.00000
     50     -69.1722      1.00000
     51     -66.5896      1.00000
     52     -66.5891      1.00000
     53     -66.5810      1.00000
     54     -66.5766      1.00000
     55     -66.5756      1.00000
     56     -66.5691      1.00000
     57     -66.5663      1.00000
     58     -66.5602      1.00000
     59     -66.5503      1.00000
     60     -66.4653      1.00000
     61     -66.4573      1.00000
     62     -66.4370      1.00000
     63     -66.4306      1.00000
     64     -66.4202      1.00000
     65     -66.4010      1.00000
     66     -66.3858      1.00000
     67     -66.3588      1.00000
     68     -66.3307      1.00000
     69     -66.2408      1.00000
     70     -66.2155      1.00000
     71     -66.1878      1.00000
     72     -66.1839      1.00000
     73     -66.1774      1.00000
     74     -66.1300      1.00000
     75     -66.0731      1.00000
     76     -66.0526      1.00000
     77     -66.0115      1.00000
     78     -65.9684      1.00000
     79     -65.9493      1.00000
     80     -65.9168      1.00000
     81     -65.9133      1.00000
     82     -65.9037      1.00000
     83     -65.8952      1.00000
     84     -65.8904      1.00000
     85     -65.8567      1.00000
     86     -65.8517      1.00000
     87     -65.3946      1.00000
     88     -65.3769      1.00000
     89     -65.3550      1.00000
     90     -65.3327      1.00000
     91     -65.3063      1.00000
     92     -65.2895      1.00000
     93     -25.6886      1.00000
     94     -25.3694      1.00000
     95     -24.9739      1.00000
     96     -24.9664      1.00000
     97     -24.9479      1.00000
     98     -24.8949      1.00000
     99     -24.6958      1.00000
    100     -24.6461      1.00000
    101     -24.5519      1.00000
    102     -24.4950      1.00000
    103     -24.3406      1.00000
    104     -24.3130      1.00000
    105     -24.1997      1.00000
    106     -24.1756      1.00000
    107     -23.9332      1.00000
    108     -23.3584      1.00000
    109     -23.3216      1.00000
    110     -23.1799      1.00000
    111     -23.1250      1.00000
    112     -22.9575      1.00000
    113     -22.8931      1.00000
    114     -22.8652      1.00000
    115     -22.7234      1.00000
    116     -22.6445      1.00000
    117     -22.5965      1.00000
    118     -22.5569      1.00000
    119     -22.5130      1.00000
    120     -22.4434      1.00000
    121     -22.3852      1.00000
    122     -22.3408      1.00000
    123     -22.2894      1.00000
    124     -22.2560      1.00000
    125     -22.2511      1.00000
    126     -22.2331      1.00000
    127     -22.2216      1.00000
    128     -22.1802      1.00000
    129     -22.1524      1.00000
    130     -22.1241      1.00000
    131     -22.0294      1.00000
    132     -21.9996      1.00000
    133     -21.9859      1.00000
    134     -21.9843      1.00000
    135     -21.9759      1.00000
    136     -21.9728      1.00000
    137     -21.9549      1.00000
    138     -21.9419      1.00000
    139     -21.9152      1.00000
    140     -21.9053      1.00000
    141     -21.8915      1.00000
    142     -21.8600      1.00000
    143     -21.8443      1.00000
    144     -21.8178      1.00000
    145     -21.8119      1.00000
    146     -21.7674      1.00000
    147     -21.7582      1.00000
    148     -21.7441      1.00000
    149     -21.7219      1.00000
    150     -21.6949      1.00000
    151     -21.6682      1.00000
    152     -21.6573      1.00000
    153     -21.3221      1.00000
    154     -20.7412      1.00000
    155     -20.6457      1.00000
    156     -20.5474      1.00000
    157     -20.4376      1.00000
    158     -20.3629      1.00000
    159     -20.0358      1.00000
    160     -19.9824      1.00000
    161     -19.8089      1.00000
    162     -19.7582      1.00000
    163     -19.7047      1.00000
    164     -19.5442      1.00000
    165     -14.1224      1.00000
    166     -13.2965      1.00000
    167     -13.2596      1.00000
    168     -13.1696      1.00000
    169     -13.0394      1.00000
    170     -12.6120      1.00000
    171     -12.1947      1.00000
    172     -12.1384      1.00000
    173     -12.0895      1.00000
    174     -12.0351      1.00000
    175     -11.8260      1.00000
    176     -11.8132      1.00000
    177     -11.7795      1.00000
    178     -11.5189      1.00000
    179     -11.3981      1.00000
    180     -10.8398      1.00000
    181     -10.8312      1.00000
    182     -10.7865      1.00000
    183     -10.7059      1.00000
    184     -10.4871      1.00000
    185     -10.3184      1.00000
    186     -10.2578      1.00000
    187     -10.2215      1.00000
    188     -10.1576      1.00000
    189     -10.0337      1.00000
    190      -9.9994      1.00000
    191      -9.9612      1.00000
    192      -9.8741      1.00000
    193      -9.7885      1.00000
    194      -9.7758      1.00000
    195      -9.7144      1.00000
    196      -9.5731      1.00000
    197      -9.5433      1.00000
    198      -9.5150      1.00000
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    520       9.4605      0.00000
 Fermi energy:         1.7218221172

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1743      1.00000
      2    -140.1594      1.00000
      3    -139.8646      1.00000
      4    -139.7314      1.00000
      5    -138.3560      1.00000
      6    -137.8701      1.00000
      7    -137.6514      1.00000
      8    -137.6486      1.00000
      9    -113.1890      1.00000
     10    -106.8482      1.00000
     11    -106.8427      1.00000
     12    -106.8413      1.00000
     13    -106.7240      1.00000
     14    -106.6888      1.00000
     15    -106.6300      1.00000
     16    -106.4851      1.00000
     17    -106.4370      1.00000
     18    -106.3171      1.00000
     19    -106.2116      1.00000
     20    -106.1610      1.00000
     21    -106.1567      1.00000
     22    -105.6241      1.00000
     23    -105.6052      1.00000
     24     -94.4271      1.00000
     25     -94.4085      1.00000
     26     -94.4074      1.00000
     27     -94.3899      1.00000
     28     -94.3429      1.00000
     29     -94.3267      1.00000
     30     -94.1044      1.00000
     31     -94.0946      1.00000
     32     -94.0510      1.00000
     33     -93.9703      1.00000
     34     -93.9594      1.00000
     35     -93.9121      1.00000
     36     -92.5977      1.00000
     37     -92.5728      1.00000
     38     -92.5492      1.00000
     39     -92.1188      1.00000
     40     -92.0755      1.00000
     41     -92.0611      1.00000
     42     -91.9122      1.00000
     43     -91.9087      1.00000
     44     -91.8491      1.00000
     45     -91.8467      1.00000
     46     -91.8389      1.00000
     47     -91.8366      1.00000
     48     -69.1287      1.00000
     49     -69.0839      1.00000
     50     -69.0392      1.00000
     51     -66.5896      1.00000
     52     -66.5886      1.00000
     53     -66.5810      1.00000
     54     -66.5760      1.00000
     55     -66.5756      1.00000
     56     -66.5691      1.00000
     57     -66.5663      1.00000
     58     -66.5602      1.00000
     59     -66.5494      1.00000
     60     -66.4653      1.00000
     61     -66.4573      1.00000
     62     -66.4370      1.00000
     63     -66.4306      1.00000
     64     -66.4202      1.00000
     65     -66.4010      1.00000
     66     -66.3856      1.00000
     67     -66.3587      1.00000
     68     -66.3306      1.00000
     69     -66.2408      1.00000
     70     -66.2155      1.00000
     71     -66.1878      1.00000
     72     -66.1839      1.00000
     73     -66.1774      1.00000
     74     -66.1301      1.00000
     75     -66.0730      1.00000
     76     -66.0526      1.00000
     77     -66.0115      1.00000
     78     -65.9685      1.00000
     79     -65.9493      1.00000
     80     -65.9168      1.00000
     81     -65.9133      1.00000
     82     -65.9037      1.00000
     83     -65.8952      1.00000
     84     -65.8904      1.00000
     85     -65.8567      1.00000
     86     -65.8517      1.00000
     87     -65.3946      1.00000
     88     -65.3769      1.00000
     89     -65.3550      1.00000
     90     -65.3326      1.00000
     91     -65.3063      1.00000
     92     -65.2894      1.00000
     93     -25.6883      1.00000
     94     -25.3691      1.00000
     95     -24.9737      1.00000
     96     -24.9661      1.00000
     97     -24.9477      1.00000
     98     -24.8948      1.00000
     99     -24.6950      1.00000
    100     -24.6439      1.00000
    101     -24.5515      1.00000
    102     -24.4932      1.00000
    103     -24.3406      1.00000
    104     -24.3130      1.00000
    105     -24.1997      1.00000
    106     -24.1753      1.00000
    107     -23.9331      1.00000
    108     -23.3579      1.00000
    109     -23.3215      1.00000
    110     -23.1790      1.00000
    111     -23.1238      1.00000
    112     -22.9568      1.00000
    113     -22.8930      1.00000
    114     -22.8651      1.00000
    115     -22.7222      1.00000
    116     -22.6442      1.00000
    117     -22.5959      1.00000
    118     -22.5559      1.00000
    119     -22.5122      1.00000
    120     -22.4416      1.00000
    121     -22.3850      1.00000
    122     -22.3408      1.00000
    123     -22.2792      1.00000
    124     -22.2533      1.00000
    125     -22.2510      1.00000
    126     -22.2321      1.00000
    127     -22.2215      1.00000
    128     -22.1800      1.00000
    129     -22.1523      1.00000
    130     -22.1204      1.00000
    131     -22.0284      1.00000
    132     -21.9984      1.00000
    133     -21.9851      1.00000
    134     -21.9840      1.00000
    135     -21.9729      1.00000
    136     -21.9717      1.00000
    137     -21.9543      1.00000
    138     -21.9418      1.00000
    139     -21.9149      1.00000
    140     -21.9024      1.00000
    141     -21.8911      1.00000
    142     -21.8592      1.00000
    143     -21.8440      1.00000
    144     -21.8173      1.00000
    145     -21.8116      1.00000
    146     -21.7671      1.00000
    147     -21.7539      1.00000
    148     -21.7438      1.00000
    149     -21.7207      1.00000
    150     -21.6947      1.00000
    151     -21.6676      1.00000
    152     -21.6572      1.00000
    153     -21.2682      1.00000
    154     -20.7410      1.00000
    155     -20.6107      1.00000
    156     -20.5470      1.00000
    157     -20.4373      1.00000
    158     -20.3569      1.00000
    159     -20.0358      1.00000
    160     -19.9821      1.00000
    161     -19.8086      1.00000
    162     -19.7578      1.00000
    163     -19.7043      1.00000
    164     -19.5437      1.00000
    165     -14.1220      1.00000
    166     -13.2957      1.00000
    167     -13.2592      1.00000
    168     -13.1688      1.00000
    169     -13.0388      1.00000
    170     -12.6114      1.00000
    171     -12.1940      1.00000
    172     -12.1381      1.00000
    173     -12.0892      1.00000
    174     -12.0338      1.00000
    175     -11.8257      1.00000
    176     -11.8129      1.00000
    177     -11.7791      1.00000
    178     -11.5186      1.00000
    179     -11.3977      1.00000
    180     -10.8383      1.00000
    181     -10.8306      1.00000
    182     -10.7855      1.00000
    183     -10.7053      1.00000
    184     -10.4855      1.00000
    185     -10.3165      1.00000
    186     -10.2570      1.00000
    187     -10.2203      1.00000
    188     -10.1572      1.00000
    189     -10.0330      1.00000
    190      -9.9988      1.00000
    191      -9.9593      1.00000
    192      -9.8726      1.00000
    193      -9.7879      1.00000
    194      -9.7753      1.00000
    195      -9.7132      1.00000
    196      -9.5726      1.00000
    197      -9.5422      1.00000
    198      -9.5145      1.00000
    199      -9.4090      1.00000
    200      -9.3638      1.00000
    201      -9.3276      1.00000
    202      -9.2582      1.00000
    203      -9.1622      1.00000
    204      -9.1421      1.00000
    205      -9.0786      1.00000
    206      -9.0381      1.00000
    207      -9.0028      1.00000
    208      -8.9210      1.00000
    209      -8.9119      1.00000
    210      -8.8845      1.00000
    211      -8.8533      1.00000
    212      -8.8450      1.00000
    213      -8.8284      1.00000
    214      -8.7949      1.00000
    215      -8.7257      1.00000
    216      -8.6691      1.00000
    217      -8.5854      1.00000
    218      -8.5434      1.00000
    219      -8.5088      1.00000
    220      -8.4613      1.00000
    221      -8.4373      1.00000
    222      -8.4066      1.00000
    223      -8.2868      1.00000
    224      -8.2245      1.00000
    225      -7.9761      1.00000
    226      -7.9476      1.00000
    227      -7.6147      1.00000
    228      -7.5930      1.00000
    229      -7.4235      1.00000
    230      -7.3698      1.00000
    231      -7.3595      1.00000
    232      -7.3134      1.00000
    233      -7.1586      1.00000
    234      -7.1416      1.00000
    235      -7.0712      1.00000
    236      -7.0423      1.00000
    237      -7.0052      1.00000
    238      -6.9595      1.00000
    239      -6.8500      1.00000
    240      -6.8218      1.00000
    241      -6.7667      1.00000
    242      -6.7165      1.00000
    243      -6.6644      1.00000
    244      -6.6353      1.00000
    245      -6.6107      1.00000
    246      -6.5691      1.00000
    247      -6.5499      1.00000
    248      -6.5317      1.00000
    249      -6.5171      1.00000
    250      -6.4895      1.00000
    251      -6.4824      1.00000
    252      -6.4672      1.00000
    253      -6.4289      1.00000
    254      -6.3998      1.00000
    255      -6.3820      1.00000
    256      -6.3690      1.00000
    257      -6.3630      1.00000
    258      -6.3164      1.00000
    259      -6.2933      1.00000
    260      -6.2853      1.00000
    261      -6.2562      1.00000
    262      -6.1824      1.00000
    263      -6.1437      1.00000
    264      -6.1084      1.00000
    265      -6.0946      1.00000
    266      -5.9804      1.00000
    267      -5.9257      1.00000
    268      -5.8950      1.00000
    269      -5.8679      1.00000
    270      -5.8565      1.00000
    271      -5.8498      1.00000
    272      -5.8285      1.00000
    273      -5.8043      1.00000
    274      -5.7850      1.00000
    275      -5.7477      1.00000
    276      -5.7131      1.00000
    277      -5.7046      1.00000
    278      -5.5872      1.00000
    279      -5.5204      1.00000
    280      -5.4910      1.00000
    281      -5.4735      1.00000
    282      -5.4530      1.00000
    283      -5.4392      1.00000
    284      -5.4117      1.00000
    285      -5.4014      1.00000
    286      -5.3578      1.00000
    287      -5.3539      1.00000
    288      -5.3387      1.00000
    289      -5.3279      1.00000
    290      -5.2940      1.00000
    291      -5.2756      1.00000
    292      -5.2582      1.00000
    293      -5.2389      1.00000
    294      -5.1919      1.00000
    295      -5.1581      1.00000
    296      -5.1528      1.00000
    297      -5.1440      1.00000
    298      -5.1283      1.00000
    299      -5.1171      1.00000
    300      -5.1122      1.00000
    301      -5.0981      1.00000
    302      -5.0875      1.00000
    303      -5.0681      1.00000
    304      -5.0382      1.00000
    305      -5.0155      1.00000
    306      -5.0005      1.00000
    307      -4.9651      1.00000
    308      -4.9591      1.00000
    309      -4.9194      1.00000
    310      -4.8716      1.00000
    311      -4.8624      1.00000
    312      -4.7828      1.00000
    313      -4.7699      1.00000
    314      -4.7085      1.00000
    315      -4.6629      1.00000
    316      -4.6489      1.00000
    317      -4.6264      1.00000
    318      -4.5853      1.00000
    319      -4.5364      1.00000
    320      -4.5156      1.00000
    321      -4.5043      1.00000
    322      -4.4740      1.00000
    323      -4.3974      1.00000
    324      -4.3483      1.00000
    325      -4.3423      1.00000
    326      -4.2991      1.00000
    327      -4.2964      1.00000
    328      -4.2794      1.00000
    329      -4.2230      1.00000
    330      -4.2138      1.00000
    331      -4.1868      1.00000
    332      -4.1687      1.00000
    333      -4.1285      1.00000
    334      -4.1032      1.00000
    335      -4.0829      1.00000
    336      -4.0596      1.00000
    337      -4.0454      1.00000
    338      -4.0340      1.00000
    339      -4.0255      1.00000
    340      -4.0046      1.00000
    341      -4.0001      1.00000
    342      -3.9514      1.00000
    343      -3.9245      1.00000
    344      -3.9073      1.00000
    345      -3.8753      1.00000
    346      -3.8526      1.00000
    347      -3.8452      1.00000
    348      -3.8206      1.00000
    349      -3.8037      1.00000
    350      -3.7957      1.00000
    351      -3.7815      1.00000
    352      -3.7382      1.00000
    353      -3.6685      1.00000
    354      -3.6535      1.00000
    355      -3.6201      1.00000
    356      -3.5933      1.00000
    357      -3.5546      1.00000
    358      -3.5350      1.00000
    359      -3.5062      1.00000
    360      -3.4865      1.00000
    361      -3.4488      1.00000
    362      -3.4015      1.00000
    363      -3.3763      1.00000
    364      -3.3674      1.00000
    365      -3.3657      1.00000
    366      -3.3178      1.00000
    367      -3.3007      1.00000
    368      -3.2513      1.00000
    369      -3.2358      1.00000
    370      -3.1892      1.00000
    371      -3.0166      1.00000
    372      -2.9230      1.00000
    373      -2.8659      1.00000
    374      -2.7660      1.00000
    375      -2.6562      1.00000
    376      -2.6194      1.00000
    377      -2.5917      1.00000
    378      -2.5232      1.00000
    379      -2.2043      1.00000
    380      -2.1267      1.00000
    381       0.3059      1.00000
    382       0.3522      1.00000
    383       0.3615      1.00000
    384       0.4078      1.00000
    385       0.6135      1.00000
    386       2.7072      0.00000
    387       3.4535      0.00000
    388       4.0452      0.00000
    389       4.1490      0.00000
    390       4.5614      0.00000
    391       4.6410      0.00000
    392       4.7126      0.00000
    393       4.7568      0.00000
    394       4.8878      0.00000
    395       5.0996      0.00000
    396       5.1762      0.00000
    397       5.2594      0.00000
    398       5.2884      0.00000
    399       5.3406      0.00000
    400       5.4174      0.00000
    401       5.4846      0.00000
    402       5.4989      0.00000
    403       5.5705      0.00000
    404       5.5907      0.00000
    405       5.6338      0.00000
    406       5.7046      0.00000
    407       5.9548      0.00000
    408       6.0378      0.00000
    409       6.1076      0.00000
    410       6.1765      0.00000
    411       6.1897      0.00000
    412       6.2368      0.00000
    413       6.2830      0.00000
    414       6.3280      0.00000
    415       6.3751      0.00000
    416       6.4261      0.00000
    417       6.4797      0.00000
    418       6.4855      0.00000
    419       6.5482      0.00000
    420       6.5673      0.00000
    421       6.5968      0.00000
    422       6.6119      0.00000
    423       6.6747      0.00000
    424       6.7118      0.00000
    425       6.7643      0.00000
    426       6.7826      0.00000
    427       6.8036      0.00000
    428       6.8340      0.00000
    429       6.8430      0.00000
    430       6.8701      0.00000
    431       6.8986      0.00000
    432       6.9287      0.00000
    433       6.9344      0.00000
    434       6.9414      0.00000
    435       6.9693      0.00000
    436       6.9892      0.00000
    437       7.0093      0.00000
    438       7.0444      0.00000
    439       7.0768      0.00000
    440       7.1045      0.00000
    441       7.1391      0.00000
    442       7.1600      0.00000
    443       7.1977      0.00000
    444       7.2186      0.00000
    445       7.2802      0.00000
    446       7.2867      0.00000
    447       7.3117      0.00000
    448       7.3559      0.00000
    449       7.3605      0.00000
    450       7.3884      0.00000
    451       7.4132      0.00000
    452       7.4441      0.00000
    453       7.4941      0.00000
    454       7.5078      0.00000
    455       7.5271      0.00000
    456       7.5509      0.00000
    457       7.5939      0.00000
    458       7.6295      0.00000
    459       7.6362      0.00000
    460       7.6447      0.00000
    461       7.6704      0.00000
    462       7.7191      0.00000
    463       7.7290      0.00000
    464       7.7386      0.00000
    465       7.7898      0.00000
    466       7.7953      0.00000
    467       7.8388      0.00000
    468       7.8497      0.00000
    469       7.8621      0.00000
    470       7.9350      0.00000
    471       7.9503      0.00000
    472       7.9601      0.00000
    473       8.0029      0.00000
    474       8.0378      0.00000
    475       8.0647      0.00000
    476       8.1013      0.00000
    477       8.1091      0.00000
    478       8.1328      0.00000
    479       8.1556      0.00000
    480       8.2151      0.00000
    481       8.2541      0.00000
    482       8.2663      0.00000
    483       8.2706      0.00000
    484       8.2972      0.00000
    485       8.3592      0.00000
    486       8.3989      0.00000
    487       8.4080      0.00000
    488       8.4421      0.00000
    489       8.4864      0.00000
    490       8.5436      0.00000
    491       8.5641      0.00000
    492       8.5960      0.00000
    493       8.6101      0.00000
    494       8.6604      0.00000
    495       8.6685      0.00000
    496       8.7322      0.00000
    497       8.7434      0.00000
    498       8.7548      0.00000
    499       8.7746      0.00000
    500       8.8302      0.00000
    501       8.8386      0.00000
    502       8.8735      0.00000
    503       8.8899      0.00000
    504       8.9044      0.00000
    505       8.9236      0.00000
    506       8.9544      0.00000
    507       8.9917      0.00000
    508       9.0098      0.00000
    509       9.0361      0.00000
    510       9.1334      0.00000
    511       9.1520      0.00000
    512       9.2110      0.00000
    513       9.2436      0.00000
    514       9.2573      0.00000
    515       9.2718      0.00000
    516       9.2881      0.00000
    517       9.3382      0.00000
    518       9.3671      0.00000
    519       9.4182      0.00000
    520       9.4652      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
-79.959  15.931 -16.227  -0.014   0.014  -0.002  -0.013   0.012
 15.931   3.732  -6.563   0.009  -0.002  -0.006   0.009  -0.001
-16.227  -6.563  15.480  -0.011   0.003   0.008  -0.003   0.003
 -0.014   0.009  -0.011 -72.797  -0.012  -0.004 -63.475  -0.010
  0.014  -0.002   0.003  -0.012 -72.830  -0.009  -0.010 -63.504
 -0.002  -0.006   0.008  -0.004  -0.009 -72.806  -0.004  -0.008
 -0.013   0.009  -0.003 -63.475  -0.010  -0.004 -55.401  -0.009
  0.012  -0.001   0.003  -0.010 -63.504  -0.008  -0.009 -55.426
 -0.002  -0.006   0.005  -0.004  -0.008 -63.482  -0.003  -0.006
 -0.039  -0.013   0.048   8.835  -0.006  -0.001   5.225  -0.005
  0.005  -0.002   0.006  -0.006   8.829  -0.007  -0.005   5.227
  0.023   0.013  -0.028  -0.001  -0.007   8.833   0.007  -0.007
 -0.008  -0.002  -0.044   0.004   0.001  -0.021   0.000   0.001
 -0.013   0.002  -0.003   0.010  -0.020   0.001   0.009  -0.017
 -0.020  -0.001  -0.025   0.011   0.013   0.000   0.008   0.011
 -0.010   0.003  -0.004   0.001   0.005   0.009   0.001   0.005
 -0.004   0.001   0.012   0.019  -0.000   0.001   0.017  -0.000
 -0.020  -0.011   0.082  -0.018  -0.000   0.038  -0.015  -0.000
  0.011  -0.002   0.002  -0.007   0.016  -0.000  -0.006   0.017
 -0.001  -0.007   0.049  -0.019  -0.008   0.014  -0.016  -0.007
  0.011  -0.002  -0.002  -0.000  -0.000  -0.007  -0.000  -0.003
  0.010   0.002  -0.023  -0.011  -0.000  -0.007  -0.013  -0.000
  0.033   0.035  -0.013   0.032  -0.000  -0.052   0.032  -0.000
 -0.010   0.001  -0.002   0.003  -0.017  -0.000   0.002  -0.015
  0.014   0.022  -0.010   0.025   0.003  -0.028   0.025   0.001
 -0.011  -0.001  -0.001  -0.000   0.001   0.004  -0.000   0.000
 -0.012  -0.009   0.002   0.009   0.000   0.018   0.007   0.000
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.005  -0.000
  0.000   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.008   0.001  -0.022  -0.002   0.000  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.000   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.009   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.013  -0.000   0.033   0.001  -0.022   0.026   0.001
 -0.001  -0.001   0.000   0.004   0.017   0.005   0.003   0.017
  0.004   0.006   0.001   0.001   0.005   0.017   0.004   0.005
 -0.002  -0.001   0.000  -0.003   0.023  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.004  -0.009   0.013   0.003
  0.001   0.001   0.000  -0.003  -0.001   0.000  -0.002  -0.002
 -0.001  -0.003  -0.002  -0.006  -0.001  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.927  15.892 -16.224  -0.000   0.014  -0.021   0.001   0.012
 15.892   3.753  -6.499   0.001  -0.002   0.005  -0.000  -0.001
-16.224  -6.499  15.859   0.028   0.002  -0.036   0.016   0.003
 -0.000   0.001   0.028 -72.694  -0.004   0.015 -63.391  -0.003
  0.014  -0.002   0.002  -0.004 -72.719  -0.002  -0.003 -63.420
 -0.021   0.005  -0.036   0.015  -0.002 -72.714   0.002  -0.002
  0.001  -0.000   0.016 -63.391  -0.003   0.002 -55.328  -0.003
  0.012  -0.001   0.003  -0.003 -63.420  -0.002  -0.003 -55.359
 -0.020   0.006  -0.020   0.002  -0.002 -63.402  -0.006  -0.002
  0.006   0.001  -0.033   8.855  -0.000   0.110   5.245  -0.000
  0.004  -0.003   0.009  -0.000   8.926   0.001  -0.000   5.327
 -0.031  -0.005   0.049   0.110   0.001   8.794   0.121   0.001
  0.008  -0.057   0.067  -0.013   0.000   0.000  -0.009   0.000
 -0.004  -0.000   0.001   0.011  -0.021   0.000   0.010  -0.021
 -0.014  -0.031   0.037   0.002   0.012   0.014   0.003   0.011
 -0.002  -0.001   0.003   0.000   0.007   0.010   0.000   0.010
 -0.009   0.016  -0.017   0.025  -0.000  -0.003   0.024  -0.001
 -0.093   0.029   0.126   0.015   0.001  -0.000   0.013   0.000
  0.003  -0.000  -0.001  -0.007   0.012   0.001  -0.006   0.009
 -0.039   0.015   0.074  -0.001  -0.007  -0.010  -0.001  -0.005
  0.002   0.000  -0.002   0.001   0.004  -0.008   0.000   0.006
  0.031  -0.008  -0.036  -0.014  -0.000   0.006  -0.010   0.000
  0.168   0.072  -0.035  -0.041  -0.001   0.028  -0.040  -0.001
 -0.001   0.001   0.001   0.003   0.015  -0.001   0.001   0.017
  0.088   0.043  -0.023  -0.015  -0.000   0.022  -0.015  -0.002
  0.000   0.000  -0.001  -0.001  -0.033   0.004  -0.001  -0.034
 -0.049  -0.019   0.008  -0.013   0.001  -0.030  -0.015   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.001
  0.001  -0.000  -0.002  -0.000  -0.018   0.000  -0.000  -0.013
 -0.002  -0.001  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.000  -0.017   0.001   0.001  -0.012
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.014  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.002   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.022  -0.000
 -0.009   0.002  -0.008  -0.060  -0.002   0.085  -0.061  -0.002
 -0.001  -0.001  -0.000   0.001   0.007  -0.001   0.001   0.018
  0.004  -0.002   0.003   0.044   0.003  -0.042   0.048   0.003
 -0.002  -0.002  -0.000  -0.002   0.016  -0.004  -0.001   0.023
 -0.011  -0.002  -0.006  -0.042   0.000   0.062  -0.044   0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.002   0.003  -0.002  -0.036   0.002   0.037  -0.048   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.123  -0.001   0.115   0.012  -0.014  -0.123  -0.013   0.015   0.005   0.000  -0.002   0.260   0.004   0.164  -0.002
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.115  -0.002   2.355  -0.008  -0.405  -0.395   0.008   0.433   0.012  -0.000  -0.011  -0.053   0.012  -0.036   0.003
 -0.000   0.012   0.000  -0.008   2.030   0.011   0.009  -0.049  -0.011  -0.000   0.003   0.000   0.012  -0.014   0.032   0.076
 -0.001  -0.014   0.002  -0.405   0.011   2.549   0.433  -0.011  -0.602  -0.011   0.000   0.017   0.111   0.004   0.073   0.003
 -0.000  -0.123   0.002  -0.395   0.009   0.433   0.442  -0.009  -0.462  -0.012   0.000   0.012   0.057  -0.013   0.040  -0.003
  0.000  -0.013  -0.000   0.008  -0.049  -0.011  -0.009   0.074   0.012   0.000  -0.002  -0.000  -0.013   0.016  -0.035  -0.083
  0.001   0.015  -0.002   0.433  -0.011  -0.602  -0.462   0.012   0.663   0.012  -0.000  -0.017  -0.121  -0.004  -0.079  -0.004
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.012   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.017   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002   0.000
  0.001   0.260  -0.000  -0.053   0.012   0.111   0.057  -0.013  -0.121  -0.002   0.000   0.003   1.911  -0.002  -0.054  -0.006
  0.000   0.004   0.000   0.012  -0.014   0.004  -0.013   0.016  -0.004   0.000  -0.001   0.000  -0.002   2.004  -0.000  -0.002
  0.000   0.164  -0.000  -0.036   0.032   0.073   0.040  -0.035  -0.079  -0.001   0.001   0.002  -0.054  -0.000   1.967  -0.005
 -0.000  -0.002   0.000   0.003   0.076   0.003  -0.003  -0.083  -0.004   0.000   0.003   0.000  -0.006  -0.002  -0.005   1.998
 -0.000  -0.066   0.000   0.036  -0.007  -0.025  -0.039   0.008   0.027   0.002  -0.000  -0.000   0.023  -0.000   0.012   0.000
  0.001  -0.019  -0.000   0.041  -0.001  -0.051  -0.045   0.001   0.055   0.001  -0.000  -0.001  -0.007   0.000   0.002   0.001
 -0.000   0.000  -0.000   0.001  -0.004  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.011  -0.000   0.001
  0.001  -0.011  -0.000   0.023   0.000  -0.031  -0.025  -0.000   0.034   0.001   0.000  -0.001   0.002  -0.000  -0.007   0.001
 -0.000   0.003  -0.000   0.000   0.004   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.007   0.001   0.022   0.007  -0.001  -0.024  -0.000   0.000   0.001  -0.002   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.008  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003   0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.000  -0.020   0.000   0.032   0.018  -0.000  -0.026  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.000   0.000  -0.003  -0.001  -0.000   0.000   0.000  -0.001  -0.005   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.013  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.002   0.005   0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002
 -0.001   0.000   0.000  -0.013  -0.000   0.020   0.012  -0.000  -0.016  -0.000   0.000   0.000  -0.001   0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.000   0.001   0.000  -0.016   0.000   0.005   0.011  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.636  -0.001   0.320  -0.014  -0.324  -0.349   0.015   0.353   0.010  -0.000  -0.010  -0.242  -0.005  -0.137  -0.012
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.320  -0.001   0.144  -0.003  -0.137  -0.158   0.004   0.156   0.004  -0.000  -0.004  -0.114  -0.002  -0.065  -0.005
 -0.000  -0.014   0.000  -0.003   0.007   0.004   0.004  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.044  -0.005  -0.037
 -0.001  -0.324   0.001  -0.137   0.004   0.153   0.156  -0.004  -0.172  -0.004   0.000   0.004   0.125   0.002   0.074   0.002
 -0.000  -0.349   0.001  -0.158   0.004   0.156   0.174  -0.004  -0.178  -0.005   0.000   0.005   0.124   0.002   0.071   0.005
  0.000   0.015  -0.000   0.004  -0.004  -0.004  -0.004   0.000   0.004   0.000   0.000  -0.000   0.002  -0.047   0.006   0.041
  0.001   0.353  -0.001   0.156  -0.004  -0.172  -0.178   0.004   0.193   0.005  -0.000  -0.006  -0.136  -0.002  -0.080  -0.002
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.242   0.002  -0.114  -0.002   0.125   0.124   0.002  -0.136  -0.004  -0.000   0.005   0.074   0.002   0.045   0.003
 -0.000  -0.005   0.000  -0.002   0.044   0.002   0.002  -0.047  -0.002  -0.000   0.002   0.000   0.002  -0.004   0.001   0.000
 -0.000  -0.137   0.001  -0.065  -0.005   0.074   0.071   0.006  -0.080  -0.002  -0.000   0.003   0.045   0.001   0.023   0.002
 -0.000  -0.012   0.000  -0.005  -0.037   0.002   0.005   0.041  -0.002  -0.000  -0.002   0.000   0.003   0.000   0.002  -0.003
  0.000   0.063  -0.000  -0.023  -0.001  -0.068   0.025   0.001   0.074  -0.001  -0.000  -0.003  -0.019  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.009  -0.008   0.000   0.009   0.000  -0.000  -0.000  -0.002  -0.000  -0.002  -0.001
 -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   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004   0.000  -0.005  -0.004   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.005  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.000  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.003   0.000  -0.005  -0.000
  0.000  -0.000  -0.000   0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002   0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.000   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      0.0049: real time      0.0049
    FORNL :  cpu time      0.2687: real time      0.2695
    STRESS:  cpu time      3.1100: real time      3.1178
    FORCOR:  cpu time      0.4220: real time      0.4234
    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   961.35204   961.35204   961.35204
  Ewald    -217.73148 -1814.56499 -1793.23282   944.83713  1071.88892   793.51572
  Hartree 22869.22184 21377.38767 21373.81092   948.37806   992.95025   711.91092
  E(xc)   -4581.09430 -4581.15313 -4580.46986     0.30605    -0.22271     0.24784
  Local  -38001.12332-34918.44713-34941.82240 -1901.62977 -2060.13178 -1503.64777
  n-local   423.72807   429.57191   417.53812    -1.55722     9.93163     2.43501
  augment  3760.03144  3761.34935  3763.47754     2.41590    -0.55086     0.43063
  Kinetic 14785.89462 14784.56129 14799.60447     7.44302   -13.98541    -4.81208
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.27890     0.05701     0.25802     0.19318    -0.11996     0.08029
  in kB       0.18767     0.03836     0.17362     0.12999    -0.08072     0.05402
  external pressure =        0.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.06
      direct lattice vectors                 reciprocal lattice vectors
    13.701592238  0.062885531  0.033469513     0.072792860  0.041919970 -0.000425467
    -6.800820729 11.809882290  0.043993361    -0.000386483  0.084454015 -0.000463145
     0.039328917  0.080665879 14.676505708    -0.000164844 -0.000348752  0.068138468

  length of vectors
    13.701777427 13.628147993 14.676780081     0.084001579  0.084456169  0.068139560


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.106E+04 0.592E+03 -.445E+03   0.106E+04 -.599E+03 0.446E+03   -.310E+01 0.635E+01 -.109E+00
   -.993E+02 0.194E+03 -.255E+03   0.102E+03 -.190E+03 0.255E+03   -.254E+01 -.479E+01 -.347E+00
   -.252E+03 0.178E+03 -.992E+02   0.258E+03 -.170E+03 0.101E+03   -.516E+01 -.816E+01 -.223E+01
   0.247E+03 -.164E+03 0.152E+03   -.253E+03 0.156E+03 -.154E+03   0.531E+01 0.813E+01 0.217E+01
   0.209E+03 -.144E+03 0.234E+03   -.213E+03 0.139E+03 -.234E+03   0.349E+01 0.571E+01 0.394E+00
   0.202E+03 -.162E+03 0.243E+03   -.205E+03 0.155E+03 -.241E+03   0.304E+01 0.759E+01 -.159E+01
   0.307E+03 -.891E+02 0.260E+03   -.310E+03 0.832E+02 -.258E+03   0.305E+01 0.592E+01 -.232E+01
   -.428E+02 -.300E+02 -.406E+03   0.445E+02 0.365E+02 0.407E+03   -.163E+01 -.644E+01 -.115E+01
   -.293E+03 0.165E+03 -.169E+03   0.295E+03 -.157E+03 0.168E+03   -.271E+01 -.779E+01 0.165E+01
   -.199E+03 -.129E+03 0.831E+02   0.198E+03 0.128E+03 -.823E+02   0.654E+00 0.154E+01 -.850E+00
   0.278E+03 -.460E+02 0.114E+03   -.277E+03 0.459E+02 -.113E+03   -.325E+00 0.115E+00 -.705E+00
   -.484E+02 0.116E+03 0.220E+02   0.454E+02 -.118E+03 -.247E+02   0.300E+01 0.240E+01 0.265E+01
   -.295E+03 0.350E+02 -.155E+03   0.294E+03 -.347E+02 0.154E+03   0.210E+00 -.317E+00 0.898E+00
   0.656E+02 -.189E+03 -.146E+03   -.617E+02 0.193E+03 0.150E+03   -.391E+01 -.349E+01 -.343E+01
   0.197E+03 0.124E+03 -.122E+03   -.196E+03 -.122E+03 0.121E+03   -.806E+00 -.146E+01 0.891E+00
   -.719E+02 0.284E+03 0.187E+03   0.659E+02 -.282E+03 -.190E+03   0.596E+01 -.220E+01 0.344E+01
   -.556E+01 -.278E+03 0.391E+03   0.840E+01 0.275E+03 -.387E+03   -.285E+01 0.311E+01 -.444E+01
   -.245E+03 -.147E+03 0.275E+03   0.248E+03 0.146E+03 -.267E+03   -.255E+01 0.454E+00 -.748E+01
   0.116E+02 0.345E+03 0.238E+03   -.133E+02 -.337E+03 -.240E+03   0.176E+01 -.840E+01 0.166E+01
   0.224E+02 -.361E+03 -.264E+03   -.210E+02 0.354E+03 0.264E+03   -.141E+01 0.703E+01 -.766E+00
   0.183E+03 0.139E+03 -.295E+03   -.185E+03 -.138E+03 0.287E+03   0.265E+01 -.863E+00 0.762E+01
   -.115E+02 -.276E+03 -.717E+02   0.176E+02 0.274E+03 0.746E+02   -.611E+01 0.219E+01 -.294E+01
   0.265E+03 0.229E+03 -.152E+03   -.268E+03 -.226E+03 0.143E+03   0.370E+01 -.311E+01 0.869E+01
   -.156E+02 -.105E+03 -.798E+02   0.159E+02 0.105E+03 0.802E+02   -.248E+00 -.584E+00 -.375E+00
   -.146E+02 -.127E+03 -.128E+03   0.148E+02 0.125E+03 0.132E+03   -.170E+00 0.173E+01 -.457E+01
   0.141E+03 0.410E+02 -.112E+03   -.144E+03 -.414E+02 0.109E+03   0.362E+01 0.463E+00 0.263E+01
   0.137E+03 0.409E+02 -.488E+02   -.139E+03 -.390E+02 0.451E+02   0.244E+01 -.199E+01 0.395E+01
   0.111E+03 -.119E+02 -.651E+02   -.109E+03 0.137E+02 0.625E+02   -.174E+01 -.183E+01 0.267E+01
   -.211E+00 -.144E+03 0.458E+01   0.173E+01 0.143E+03 -.963E+00   -.159E+01 0.130E+01 -.373E+01
   -.970E+02 0.703E+02 -.787E+02   0.965E+02 -.699E+02 0.786E+02   0.515E+00 -.449E+00 0.150E+00
   0.514E+02 0.153E+03 0.126E+03   -.527E+02 -.153E+03 -.130E+03   0.146E+01 -.581E+00 0.426E+01
   -.121E+03 -.378E+02 0.781E+02   0.123E+03 0.365E+02 -.742E+02   -.224E+01 0.147E+01 -.400E+01
   0.138E+02 0.130E+03 0.124E+03   -.142E+02 -.128E+03 -.128E+03   0.355E+00 -.161E+01 0.461E+01
   -.807E+01 0.854E+02 0.472E+02   0.803E+01 -.859E+02 -.476E+02   0.622E-01 0.546E+00 0.332E+00
   -.152E+03 -.375E+02 0.108E+03   0.155E+03 0.378E+02 -.106E+03   -.356E+01 -.419E+00 -.270E+01
   0.997E+02 -.815E+02 0.591E+02   -.991E+02 0.811E+02 -.589E+02   -.659E+00 0.392E+00 -.281E+00
   -.996E+02 0.114E+02 0.412E+02   0.979E+02 -.134E+02 -.384E+02   0.185E+01 0.207E+01 -.297E+01
   -.159E+03 0.115E+02 -.220E+03   0.161E+03 -.360E+02 0.235E+03   -.300E+01 0.246E+02 -.148E+02
   -.141E+03 0.539E+00 -.299E+03   0.142E+03 -.295E+02 0.315E+03   -.119E+01 0.291E+02 -.153E+02
   0.197E+03 -.139E+03 -.349E+03   -.189E+03 0.153E+03 0.374E+03   -.741E+01 -.132E+02 -.253E+02
   -.258E+03 -.220E+02 0.247E+03   0.279E+03 0.234E+02 -.254E+03   -.212E+02 -.146E+01 0.696E+01
   0.227E+03 -.371E+01 0.259E+03   -.234E+03 0.316E+02 -.266E+03   0.638E+01 -.280E+02 0.778E+01
   0.156E+03 -.121E+03 -.232E+03   -.146E+03 0.135E+03 0.253E+03   -.104E+02 -.146E+02 -.207E+02
   -.721E+02 -.163E+03 0.105E+03   0.993E+02 0.153E+03 -.107E+03   -.272E+02 0.101E+02 0.211E+01
   0.454E+02 -.205E+03 -.266E+03   -.246E+02 0.220E+03 0.288E+03   -.208E+02 -.154E+02 -.218E+02
   0.143E+03 -.295E+02 0.196E+03   -.146E+03 0.542E+02 -.210E+03   0.319E+01 -.248E+02 0.146E+02
   0.131E+03 -.213E+01 0.295E+03   -.132E+03 0.310E+02 -.311E+03   0.104E+01 -.290E+02 0.160E+02
   -.129E+03 0.483E+02 -.104E+03   0.135E+03 -.771E+02 0.113E+03   -.612E+01 0.289E+02 -.929E+01
   -.208E+03 0.231E+02 0.192E+03   0.228E+03 -.204E+02 -.194E+03   -.194E+02 -.274E+01 0.218E+01
   0.257E+03 -.537E+02 -.173E+03   -.277E+03 0.519E+02 0.171E+03   0.199E+02 0.178E+01 0.121E+01
   -.148E+03 0.139E+03 0.264E+03   0.137E+03 -.154E+03 -.284E+03   0.107E+02 0.151E+02 0.202E+02
   0.212E+03 0.374E+02 -.195E+03   -.233E+03 -.387E+02 0.202E+03   0.211E+02 0.138E+01 -.712E+01
   -.410E+02 0.197E+03 0.249E+03   0.201E+02 -.212E+03 -.271E+03   0.209E+02 0.153E+02 0.218E+02
   0.757E+02 0.132E+03 -.140E+03   -.102E+03 -.122E+03 0.142E+03   0.269E+02 -.104E+02 -.213E+01
   -.185E+03 0.142E+03 0.333E+03   0.178E+03 -.154E+03 -.359E+03   0.715E+01 0.123E+02 0.256E+02
   -.188E+03 -.287E+03 0.908E+02   0.181E+03 0.318E+03 -.840E+02   0.756E+01 -.307E+02 -.683E+01
   -.172E+03 -.297E+03 0.293E+02   0.164E+03 0.330E+03 -.233E+02   0.787E+01 -.326E+02 -.608E+01
   0.391E+03 -.552E+02 -.319E+02   -.418E+03 0.411E+02 0.457E+02   0.272E+02 0.141E+02 -.139E+02
   -.230E+03 0.309E+03 -.131E+03   0.242E+03 -.321E+03 0.142E+03   -.123E+02 0.121E+02 -.115E+02
   -.520E+02 -.346E+03 0.256E+03   0.369E+02 0.374E+03 -.257E+03   0.151E+02 -.280E+02 0.896E+00
   0.388E+03 -.192E+03 0.223E+02   -.415E+03 0.192E+03 -.735E+01   0.274E+02 0.483E+00 -.150E+02
   -.130E+03 0.167E+03 -.289E+03   0.139E+03 -.177E+03 0.302E+03   -.911E+01 0.986E+01 -.127E+02
   0.409E+03 -.189E+03 0.662E+02   -.440E+03 0.185E+03 -.570E+02   0.315E+02 0.422E+01 -.926E+01
   -.681E+02 0.294E+03 0.302E+02   0.894E+02 -.301E+03 -.148E+02   -.214E+02 0.625E+01 -.155E+02
   0.171E+03 -.314E+03 0.186E+03   -.183E+03 0.326E+03 -.197E+03   0.120E+02 -.121E+02 0.120E+02
   -.366E+03 0.212E+03 -.988E+02   0.397E+03 -.209E+03 0.900E+02   -.314E+02 -.375E+01 0.884E+01
   0.200E+03 -.245E+03 0.164E+03   -.209E+03 0.256E+03 -.176E+03   0.898E+01 -.110E+02 0.119E+02
   0.749E+02 -.294E+03 -.568E+02   -.959E+02 0.299E+03 0.422E+02   0.211E+02 -.506E+01 0.147E+02
   -.413E+03 0.530E+02 0.127E+02   0.440E+03 -.386E+02 -.258E+02   -.276E+02 -.144E+02 0.131E+02
   -.379E+03 0.202E+03 0.165E+02   0.406E+03 -.202E+03 -.327E+02   -.272E+02 -.927E-01 0.163E+02
   0.162E+03 0.331E+03 -.753E+02   -.147E+03 -.359E+03 0.738E+02   -.153E+02 0.281E+02 0.145E+01
   0.139E+03 0.270E+03 -.130E+03   -.131E+03 -.300E+03 0.124E+03   -.803E+01 0.305E+02 0.639E+01
   0.170E+03 0.308E+03 -.456E+02   -.163E+03 -.341E+03 0.403E+02   -.784E+01 0.328E+02 0.537E+01
   0.674E+02 -.139E+03 -.329E+03   -.459E+02 0.145E+03 0.353E+03   -.216E+02 -.583E+01 -.243E+02
   0.547E+02 -.233E+03 -.357E+03   -.316E+02 0.245E+03 0.377E+03   -.232E+02 -.118E+02 -.203E+02
   0.783E+02 0.108E+03 -.335E+03   -.896E+02 -.874E+02 0.353E+03   0.114E+02 -.211E+02 -.181E+02
   -.339E+02 0.259E+03 0.357E+03   0.100E+02 -.273E+03 -.382E+03   0.239E+02 0.137E+02 0.251E+02
   -.720E+02 -.150E+03 0.286E+03   0.863E+02 0.128E+03 -.299E+03   -.143E+02 0.215E+02 0.127E+02
   0.120E+03 0.145E+03 -.234E+03   -.134E+03 -.123E+03 0.249E+03   0.144E+02 -.223E+02 -.146E+02
   -.987E+02 0.890E+02 0.266E+03   0.777E+02 -.951E+02 -.291E+03   0.210E+02 0.607E+01 0.248E+02
   0.141E+03 0.118E+03 -.218E+03   -.161E+03 -.103E+03 0.230E+03   0.199E+02 -.149E+02 -.117E+02
   -.130E+03 -.114E+03 0.199E+03   0.150E+03 0.987E+02 -.211E+03   -.199E+02 0.151E+02 0.122E+02
   -.104E+03 -.106E+03 0.326E+03   0.116E+03 0.856E+02 -.345E+03   -.116E+02 0.209E+02 0.185E+02
   -.482E+01 -.294E+03 -.187E+03   0.284E+02 0.310E+03 0.211E+03   -.236E+02 -.155E+02 -.241E+02
   -.487E+02 0.245E+03 0.344E+03   0.253E+02 -.257E+03 -.364E+03   0.235E+02 0.123E+02 0.203E+02
   0.214E+03 -.934E+02 0.404E+03   -.226E+03 0.906E+02 -.426E+03   0.120E+02 0.282E+01 0.220E+02
   -.101E+03 0.857E+02 -.409E+03   0.111E+03 -.848E+02 0.425E+03   -.969E+01 -.849E+00 -.161E+02
   0.208E+03 -.688E+02 0.367E+03   -.218E+03 0.666E+02 -.384E+03   0.102E+02 0.216E+01 0.176E+02
   0.187E+03 -.293E+02 0.277E+03   -.184E+03 0.499E+02 -.299E+03   -.378E+01 -.207E+02 0.220E+02
   -.190E+03 0.154E+02 -.292E+03   0.186E+03 -.356E+02 0.314E+03   0.434E+01 0.202E+02 -.216E+02
   -.240E+03 0.101E+03 -.374E+03   0.252E+03 -.988E+02 0.397E+03   -.122E+02 -.247E+01 -.221E+02
   0.127E+03 -.245E+03 -.965E+02   -.131E+03 0.259E+03 0.762E+02   0.358E+01 -.136E+02 0.203E+02
   0.139E+03 -.295E+03 -.210E+03   -.146E+03 0.312E+03 0.203E+03   0.657E+01 -.170E+02 0.751E+01
   0.139E+03 0.284E+03 -.698E+02   -.140E+03 -.301E+03 0.439E+02   0.543E+00 0.167E+02 0.260E+02
   -.213E+03 -.197E+03 0.799E+02   0.229E+03 0.199E+03 -.871E+02   -.166E+02 -.263E+01 0.720E+01
   0.178E+03 0.348E+03 0.892E+01   -.184E+03 -.373E+03 -.328E+02   0.552E+01 0.250E+02 0.239E+02
   0.108E+03 0.267E+03 -.616E+02   -.108E+03 -.290E+03 0.389E+02   0.334E+00 0.227E+02 0.228E+02
   -.377E+03 0.620E+02 -.957E+02   0.402E+03 -.683E+02 0.772E+02   -.251E+02 0.634E+01 0.185E+02
   -.434E+03 0.497E+02 0.123E+03   0.451E+03 -.538E+02 -.131E+03   -.177E+02 0.411E+01 0.715E+01
   0.966E+02 -.340E+03 -.134E+03   -.962E+02 0.360E+03 0.126E+03   -.471E+00 -.207E+02 0.809E+01
   0.387E+03 -.644E+02 -.107E+03   -.405E+03 0.688E+02 0.114E+03   0.183E+02 -.442E+01 -.725E+01
   -.290E+02 0.369E+03 0.189E+03   0.283E+02 -.390E+03 -.181E+03   0.776E+00 0.214E+02 -.785E+01
   0.517E+03 -.192E+02 -.534E+02   -.541E+03 0.229E+02 0.610E+02   0.236E+02 -.366E+01 -.762E+01
   0.376E+03 -.652E+02 0.711E+02   -.401E+03 0.716E+02 -.525E+02   0.248E+02 -.642E+01 -.186E+02
   -.141E+03 0.234E+03 0.620E+02   0.144E+03 -.248E+03 -.416E+02   -.284E+01 0.135E+02 -.205E+02
   -.139E+03 0.296E+03 0.223E+03   0.145E+03 -.312E+03 -.215E+03   -.646E+01 0.161E+02 -.759E+01
   -.163E+03 -.363E+03 0.275E+01   0.169E+03 0.389E+03 0.210E+02   -.548E+01 -.261E+02 -.238E+02
   -.954E+02 -.275E+03 0.861E+01   0.957E+02 0.298E+03 0.145E+02   -.304E+00 -.227E+02 -.232E+02
   -.159E+03 -.273E+03 0.972E+02   0.159E+03 0.288E+03 -.708E+02   -.332E+00 -.157E+02 -.264E+02
 -----------------------------------------------------------------------------------------------
   -.846E+01 0.367E+01 -.424E+01   0.711E-12 0.739E-12 0.128E-11   0.850E+01 -.403E+01 0.497E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.49909      6.56373      9.84496         0.025605     -0.112573      0.137370
      1.55251      5.22947     11.35812         0.010913      0.003305      0.007677
      8.42639      1.29472      6.44206         0.016317      0.028888      0.003526
     -1.49169     10.67645      8.28750        -0.020969     -0.016208     -0.005906
      5.38853      6.71345      3.33066        -0.000691      0.007403      0.010812
     -2.99922      8.00574      8.17339        -0.005287      0.004986      0.000142
      3.74786      4.06883      3.39571        -0.006427     -0.006303      0.003667
      3.19244      7.88842     11.30997         0.008078      0.002507      0.003433
      9.93946      3.95493      6.56889        -0.021360      0.013854     -0.029342
     -3.63806     11.86995     13.18946         0.001441     -0.001082     -0.006215
     -1.50481      2.76514     13.08910         0.002561      0.011937     -0.005749
      5.37881      9.18536     13.22079        -0.005711      0.000544     -0.001038
      8.43966      9.18770      1.64980        -0.004926      0.003410      0.002389
      1.56519      2.76896      1.50146        -0.001179     -0.002670     -0.004787
     10.57306      0.08355      1.54882        -0.004175      0.006512     -0.000752
     -1.49702      5.27818      8.21960        -0.005244     -0.003513     -0.004912
      3.14949      7.86550      8.24800        -0.018741      0.008693      0.026012
      9.96328      3.91569      3.40912         0.000984      0.002558     -0.000647
      5.28385      1.31911      3.42158         0.000262      0.003603      0.002912
      1.65538     10.63898     11.28954         0.005244      0.015926     -0.013968
     -3.02675      8.03574     11.32171        -0.004140      0.003675     -0.003759
      8.43395      6.68469      6.52361        -0.007320      0.002277     -0.002574
      3.79762      4.09963      6.44075         0.009412     -0.012136     -0.000612
     -1.50246      2.69434      1.60495        -0.013628      0.018950      0.022495
     -1.42766     10.73364     11.41102        -0.022453     -0.016540      0.026454
     -1.46202      5.30428     11.42454        -0.037540      0.021183      0.019341
      5.36129      1.31647      6.51603        -0.033568      0.045985     -0.007532
      5.38096      9.15910      1.66851         0.017316      0.046119     -0.002488
      5.39335      6.80166      6.42388         0.001814     -0.029151      0.027421
     -3.68504     11.80228      1.58128        -0.029469     -0.017739     -0.007338
      1.54050      5.16839      8.27027         0.044221     -0.009104     -0.028899
      1.57682     10.66169      8.21540         0.000251      0.019020      0.014393
      8.36512      1.22286      3.31430        -0.008910      0.023546     -0.034210
      8.43835      9.25796     13.12917         0.021727     -0.026096     -0.003618
      8.40816      6.65011      3.30349         0.044342     -0.016125      0.021811
     10.62895      0.14963     13.15164         0.020226     -0.011560      0.003892
      1.55312      2.79226     13.04633         0.011251     -0.023625      0.022462
     11.71604      1.32847      1.93015         0.004856     -0.003560      0.013375
     -1.87665      9.32435     11.71911         0.005248      0.006092     -0.002052
      0.03540      5.50418     11.88709        -0.005734      0.005109      0.015197
     -1.80120      6.94964      8.00949         0.008804      0.007588      0.002786
      1.92477      6.63461      8.10373        -0.019554      0.003475      0.003560
      6.86154      1.54630      6.86291        -0.000242      0.012421      0.012227
      4.90696     10.87942     13.17397         0.018470      0.013295      0.019317
      6.78694      9.49342      2.14893         0.012395      0.007492      0.011406
     -4.78510     10.62701     12.81012        -0.006231      0.006030     -0.019896
      8.81893      2.62779      2.99193        -0.000126     -0.002399     -0.016335
      5.01980      5.34179      6.61550         0.011808      0.012342      0.006615
      4.92804      2.97116      3.36678         0.010424      0.004464      0.000294
      2.01888      8.98146     11.24934        -0.002340     -0.026901     -0.013147
      0.07840     10.41629      7.87444        -0.005901     -0.007067     -0.014858
      8.74484      5.01441      6.73771        -0.001327     -0.006346     -0.002341
      0.14420      2.45983     12.57170        -0.015655     -0.002115     -0.012893
      2.04634      1.08014      1.55630        -0.012946     -0.003234     -0.006680
      6.91701      6.46361      2.81912         0.003441     -0.003423     -0.019234
     11.32409      3.77564      2.34362         0.009058      0.002594     -0.011824
     -2.28821     11.77505     12.09507         0.004481      0.004855     -0.012241
     -2.05279      4.17922     12.25567        -0.008846     -0.001849      0.006710
     11.16592      4.20704      7.54287         0.010096      0.006299      0.002442
      4.33894      7.74333      6.99041         0.003514     -0.004160     -0.002415
      4.84880      0.26165      7.52559        -0.011319      0.005486     -0.002226
      4.30167      8.17944     12.40026        -0.023089      0.005156     -0.003313
      4.80261      8.02722      2.56216        -0.015416      0.016189      0.001014
      4.26505      0.30168      2.47813        -0.001143      0.001604     -0.000190
     -4.21652      7.75344      7.18670         0.009047      0.001763     -0.006375
      2.12817      3.92388     12.14347         0.022430     -0.005286     -0.000975
      2.61786      3.80098      2.31172         0.001657     -0.005173     -0.007096
      2.67983     11.62092     12.26059         0.012582     -0.011589     -0.001627
      9.00665      7.78447      2.48760         0.009263      0.006181     -0.012462
      2.08692     11.69752      7.18708         0.010167     -0.004026     -0.006762
      2.57646      4.24275      7.66903        -0.012943      0.006272      0.010159
     -4.37523      8.18207     12.39981        -0.010181      0.001058      0.008615
      9.22894      0.17188      2.64725        -0.000749     -0.011648      0.004242
     -0.07103      2.83340      2.08876         0.006694      0.001683      0.008501
      0.01720     10.94693     11.79646         0.007195      0.006390      0.007412
     -2.17626      6.58611     11.76403         0.010767     -0.010397     -0.003664
      0.16745      4.91143      7.71549        -0.035024     -0.006930     -0.017128
      2.33438      9.39332      7.97188         0.004829     -0.011058     -0.009777
      4.61206      2.58138      6.78558         0.010167     -0.014542     -0.005669
      7.01095      9.11366     12.62833        -0.006966     -0.006449     -0.016779
      4.46410     10.34024      1.87256         0.008925     -0.014667     -0.011370
      2.46866      1.61034     12.83998        -0.009314      0.017596      0.001422
      9.12406      5.37022      2.95590        -0.005822      0.008315     -0.005054
      6.76359      7.10052      6.96934         0.006521      0.004023      0.003633
      6.92491      0.99520      2.92635         0.007250     -0.000259     -0.013620
     -2.37535      9.49992      7.76608        -0.009494     -0.003430     -0.006830
      2.48883      6.45421     11.66689         0.016266      0.019082     -0.002356
      4.45592      5.50038      2.99320        -0.016777     -0.024388     -0.013164
     11.22932      1.46877     12.68067        -0.000450     -0.009446     -0.008761
     -4.30287     10.48864      2.04356         0.005603      0.006137      0.006358
      9.31910      2.45985      6.97270         0.010701      0.003059      0.007988
     -1.58447      2.96223      0.10469        -0.003206     -0.002741     -0.007968
     -1.56477     11.00162      9.87103         0.001257      0.012131     -0.005955
     -1.46107      4.95033      9.96509         0.002690     -0.011443     -0.022832
      3.86945      7.78453      9.82058        -0.005191     -0.006448      0.021199
      5.22921      0.76583      5.11848         0.003293     -0.015939     -0.030925
      5.37701      8.65697      0.24270         0.015546     -0.026892     -0.018596
     -3.13063     11.65221      0.15641         0.008825     -0.011785     -0.004453
     10.40210      3.82253      5.03561         0.005559     -0.009651      0.002960
      5.40873      7.12780      4.89328        -0.000158      0.008401      0.012676
     -3.47346      8.14111      9.69956        -0.013911      0.006564     -0.003712
      1.51987      4.81793      9.79536        -0.001645     -0.014990      0.000530
      3.14034      4.18319      4.87834        -0.009852      0.009286     -0.002764
     10.07603      0.30213     14.57609        -0.006613      0.022126     -0.001125
      8.50480      8.98982     14.63071         0.001427      0.005849     -0.003809
      8.49955      0.97807      4.85815        -0.003298      0.003972     -0.005913
      1.70972     11.23206      9.60556        -0.005693      0.016817      0.010100
      1.55789      3.29446     14.47185        -0.006574      0.011515      0.000072
      8.40343      6.98638      4.76694         0.002249      0.011065      0.004496
 -----------------------------------------------------------------------------------
    total drift:                                0.044330     -0.363147      0.731035


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96501039 eV

  energy  without entropy=    -1008.96501039  energy(sigma->0) =    -1008.96501039
 


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


    POTLOK:  cpu time      2.3685: real time      2.3741


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


 stress matrix after NEB project (eV)
      0.27890      0.19624      0.08029
      0.19318      0.05701     -0.12310
      0.08111     -0.11996      0.25802
  FORCES: max atom, RMS     0.179441    0.028125
  FORCE total and by dimension    0.293637    0.137370
  Stress total and by dimension    0.515762    0.278904


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


    WAVPRE:  cpu time     11.8629: real time     12.0522
    FEWALD:  cpu time      0.0020: real time      0.0022
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      45238.09 KBytes
  max/ min on nodes  :       1539.22        989.75

    ORTHCH:  cpu time      0.1633: real time      0.1637
    POTLOK:  cpu time      2.3581: real time      2.3636
    EDDIAG:  cpu time      0.5959: real time      0.5974
     LOOP+:  cpu time     64.9542: real time     65.3022


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




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


    TRIAL :  cpu time      2.9463: real time      2.9533
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9558: real time      2.9627

 eigenvalue-minimisations  :  3010
 total energy-change (2. order) : 0.7326904E-03  (-0.5543363E-01)
 number of electron     771.0000052 magnetization       0.9999999
 augmentation part      164.3657332 magnetization       0.0535061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65611.63596431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44396150
  PAW double counting   =     84564.41259353   -91999.08884865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.62814926
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96427445 eV

  energy without entropy =    -1008.96427445  energy(sigma->0) =    -1008.96427445


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




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


    TRIAL :  cpu time      3.2636: real time      3.2713
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2650: real time      3.2727

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.1249559E-02  (-0.1249561E-02)
 number of electron     771.0000052 magnetization       0.9999999
 augmentation part      164.3657332 magnetization       0.0535061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65611.63596431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44396150
  PAW double counting   =     84564.41259353   -91999.08884865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.62939882
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96552401 eV

  energy without entropy =    -1008.96552401  energy(sigma->0) =    -1008.96552401


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




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


    TRIAL :  cpu time      3.4369: real time      3.4451
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.4379: real time      3.4465

 eigenvalue-minimisations  :  3810
 total energy-change (2. order) :-0.1106006E-03  (-0.1105997E-03)
 number of electron     771.0000052 magnetization       0.9999999
 augmentation part      164.3657332 magnetization       0.0535061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65611.63596431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44396150
  PAW double counting   =     84564.41259353   -91999.08884865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.62950942
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96563461 eV

  energy without entropy =    -1008.96563461  energy(sigma->0) =    -1008.96563461


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




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


    TRIAL :  cpu time      2.4298: real time      2.4355
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.4312: real time      2.4372

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.5753027E-05  (-0.5753857E-05)
 number of electron     771.0000052 magnetization       0.9999999
 augmentation part      164.3657332 magnetization       0.0535061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65611.63596431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44396150
  PAW double counting   =     84564.41259353   -91999.08884865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.62951517
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96564036 eV

  energy without entropy =    -1008.96564036  energy(sigma->0) =    -1008.96564036


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




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


    TRIAL :  cpu time      1.9657: real time      1.9704
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1659: real time      0.1663
    --------------------------------------------
      LOOP:  cpu time      2.1328: real time      2.1384

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1607477E-05  (-0.1607715E-05)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3583960 magnetization       0.0512792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65611.63596431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44396150
  PAW double counting   =     84564.41259353   -91999.08884865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.62951678
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96564197 eV

  energy without entropy =    -1008.96564197  energy(sigma->0) =    -1008.96564197


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




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


    POTLOK:  cpu time      0.4746: real time      0.4757
    SETDIJ:  cpu time      1.8331: real time      1.8374
    TRIAL :  cpu time      1.9652: real time      1.9701
    CORREC:  cpu time      2.7766: real time      2.7831
    CHARGE:  cpu time      0.1828: real time      0.1833
    --------------------------------------------
      LOOP:  cpu time      7.2330: real time      7.2508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1647509E-02  ( 0.6856831E-02)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3582715 magnetization       0.0512752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.63251668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.72634550
  PAW double counting   =     84560.89442945   -91995.55085661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.93352886
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96399446 eV

  energy without entropy =    -1008.96399446  energy(sigma->0) =    -1008.96399446


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




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


    POTLOK:  cpu time      0.4573: real time      0.4584
    SETDIJ:  cpu time      1.9091: real time      1.9136
    TRIAL :  cpu time      1.9779: real time      1.9828
    CORREC:  cpu time      2.8502: real time      2.8570
    CHARGE:  cpu time      0.1683: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time      7.3637: real time      7.3817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3226385E-04  ( 0.3020562E-02)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3581610 magnetization       0.0512718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.60605501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.72530430
  PAW double counting   =     84560.86550961   -91995.50957292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21874.97134545
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96402673 eV

  energy without entropy =    -1008.96402673  energy(sigma->0) =    -1008.96402673


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




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


    POTLOK:  cpu time      0.5185: real time      0.5198
    SETDIJ:  cpu time      1.9139: real time      1.9184
    TRIAL :  cpu time      2.0114: real time      2.0166
    CORREC:  cpu time      2.7870: real time      2.7935
    CHARGE:  cpu time      0.1545: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.3863: real time      7.4043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2824509E-04  ( 0.1819066E-02)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3580626 magnetization       0.0512689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.58247315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.72437614
  PAW double counting   =     84560.83979238   -91995.47288211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.00500098
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96405497 eV

  energy without entropy =    -1008.96405497  energy(sigma->0) =    -1008.96405497


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




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


    POTLOK:  cpu time      0.4469: real time      0.4480
    SETDIJ:  cpu time      1.9280: real time      1.9325
    TRIAL :  cpu time      1.9464: real time      1.9513
    CORREC:  cpu time      2.7846: real time      2.7912
    CHARGE:  cpu time      0.1560: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      7.2629: real time      7.2805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2482648E-04  ( 0.1299718E-02)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3579748 magnetization       0.0512663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.56140588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.72354672
  PAW double counting   =     84560.81686950   -91995.44019731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.03502558
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96407980 eV

  energy without entropy =    -1008.96407980  energy(sigma->0) =    -1008.96407980


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




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


    POTLOK:  cpu time      0.4563: real time      0.4574
    SETDIJ:  cpu time      1.8624: real time      1.8667
    TRIAL :  cpu time      1.9579: real time      1.9628
    CORREC:  cpu time      2.7553: real time      2.7617
    CHARGE:  cpu time      0.1712: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      7.2037: real time      7.2214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2189916E-04  ( 0.1007331E-02)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3578962 magnetization       0.0512641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.54254085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.72280380
  PAW double counting   =     84560.79639018   -91995.41101524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.06187232
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96410170 eV

  energy without entropy =    -1008.96410170  energy(sigma->0) =    -1008.96410170


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




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


    POTLOK:  cpu time      0.4707: real time      0.4718
    SETDIJ:  cpu time      1.8979: real time      1.9024
    TRIAL :  cpu time      1.9689: real time      1.9739
    CORREC:  cpu time      2.7642: real time      2.7707
    CHARGE:  cpu time      0.1588: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.2613: real time      7.2793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1938247E-04  ( 0.8228153E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3578258 magnetization       0.0512621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.52560950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.72213684
  PAW double counting   =     84560.77805579   -91995.38490657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.08593037
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96412108 eV

  energy without entropy =    -1008.96412108  energy(sigma->0) =    -1008.96412108


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




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


    POTLOK:  cpu time      0.5232: real time      0.5244
    SETDIJ:  cpu time      1.9063: real time      1.9108
    TRIAL :  cpu time      2.0102: real time      2.0152
    CORREC:  cpu time      2.7707: real time      2.7773
    CHARGE:  cpu time      0.1539: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      7.3651: real time      7.3833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1721010E-04  ( 0.6951324E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3577626 magnetization       0.0512605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.51037947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.72153673
  PAW double counting   =     84560.76160933   -91995.36150158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.10753604
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96413829 eV

  energy without entropy =    -1008.96413829  energy(sigma->0) =    -1008.96413829


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




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


    POTLOK:  cpu time      0.4490: real time      0.4501
    SETDIJ:  cpu time      1.8829: real time      1.8874
    TRIAL :  cpu time      1.8971: real time      1.9018
    CORREC:  cpu time      2.8313: real time      2.8380
    CHARGE:  cpu time      0.1545: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.2155: real time      7.2334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1532841E-04  ( 0.6007749E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3577057 magnetization       0.0512591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.49664954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.72099555
  PAW double counting   =     84560.74682856   -91995.34048069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.12698024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96415362 eV

  energy without entropy =    -1008.96415362  energy(sigma->0) =    -1008.96415362


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




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


    POTLOK:  cpu time      0.4484: real time      0.4494
    SETDIJ:  cpu time      1.8681: real time      1.8725
    TRIAL :  cpu time      1.9564: real time      1.9613
    CORREC:  cpu time      2.8705: real time      2.8773
    CHARGE:  cpu time      0.1769: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time      7.3215: real time      7.3391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1369316E-04  ( 0.5301138E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3576544 magnetization       0.0512579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.48424494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.72050644
  PAW double counting   =     84560.73351887   -91995.32156485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.14451558
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96416731 eV

  energy without entropy =    -1008.96416731  energy(sigma->0) =    -1008.96416731


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




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


    POTLOK:  cpu time      0.4663: real time      0.4674
    SETDIJ:  cpu time      1.8745: real time      1.8789
    TRIAL :  cpu time      1.8957: real time      1.9005
    CORREC:  cpu time      2.8418: real time      2.8485
    CHARGE:  cpu time      0.1542: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      7.2334: real time      7.2513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1226726E-04  ( 0.4722109E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3576081 magnetization       0.0512569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.47301363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.72006346
  PAW double counting   =     84560.72150832   -91995.30450859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.16036187
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96417958 eV

  energy without entropy =    -1008.96417958  energy(sigma->0) =    -1008.96417958


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




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


    POTLOK:  cpu time      0.4501: real time      0.4511
    SETDIJ:  cpu time      1.9050: real time      1.9095
    TRIAL :  cpu time      2.0524: real time      2.0576
    CORREC:  cpu time      2.8851: real time      2.8920
    CHARGE:  cpu time      0.1543: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.4481: real time      7.4661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1102092E-04  ( 0.4235832E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3575661 magnetization       0.0512560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.46282277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71966139
  PAW double counting   =     84560.71064600   -91995.28909677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.17471120
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96419060 eV

  energy without entropy =    -1008.96419060  energy(sigma->0) =    -1008.96419060


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




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


    POTLOK:  cpu time      0.4520: real time      0.4531
    SETDIJ:  cpu time      1.9198: real time      1.9243
    TRIAL :  cpu time      1.8929: real time      1.8976
    CORREC:  cpu time      2.8116: real time      2.8182
    CHARGE:  cpu time      0.1545: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.2314: real time      7.2493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9928626E-05  ( 0.3870533E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3575281 magnetization       0.0512553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.45355620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71929572
  PAW double counting   =     84560.70080038   -91995.27514165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.18773152
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96420053 eV

  energy without entropy =    -1008.96420053  energy(sigma->0) =    -1008.96420053


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




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


    POTLOK:  cpu time      0.4504: real time      0.4515
    SETDIJ:  cpu time      1.8814: real time      1.8858
    TRIAL :  cpu time      2.0363: real time      2.0414
    CORREC:  cpu time      2.9096: real time      2.9164
    CHARGE:  cpu time      0.1672: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time      7.4461: real time      7.4640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8968622E-05  ( 0.3575067E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3574935 magnetization       0.0512548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.44511105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71896237
  PAW double counting   =     84560.69186031   -91995.26248287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.19957100
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96420950 eV

  energy without entropy =    -1008.96420950  energy(sigma->0) =    -1008.96420950


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




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


    POTLOK:  cpu time      0.4609: real time      0.4619
    SETDIJ:  cpu time      1.8952: real time      1.8996
    TRIAL :  cpu time      1.9054: real time      1.9102
    CORREC:  cpu time      2.7841: real time      2.7907
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.2024: real time      7.2199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8123316E-05  ( 0.3325451E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3574620 magnetization       0.0512543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.43739688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71865780
  PAW double counting   =     84560.68372477   -91995.25097606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.21035999
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96421762 eV

  energy without entropy =    -1008.96421762  energy(sigma->0) =    -1008.96421762


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




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


    POTLOK:  cpu time      0.4553: real time      0.4564
    SETDIJ:  cpu time      1.9085: real time      1.9130
    TRIAL :  cpu time      2.1682: real time      2.1770
    CORREC:  cpu time      2.8526: real time      2.8594
    CHARGE:  cpu time      0.1551: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.5406: real time      7.5625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7377748E-05  ( 0.3135435E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3574332 magnetization       0.0512540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.43033377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71837886
  PAW double counting   =     84560.67630673   -91995.24049605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.22021350
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96422500 eV

  energy without entropy =    -1008.96422500  energy(sigma->0) =    -1008.96422500


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




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


    POTLOK:  cpu time      0.4561: real time      0.4572
    SETDIJ:  cpu time      1.8612: real time      1.8656
    TRIAL :  cpu time      1.8879: real time      1.8927
    CORREC:  cpu time      2.8020: real time      2.8086
    CHARGE:  cpu time      0.1975: real time      0.1980
    --------------------------------------------
      LOOP:  cpu time      7.2055: real time      7.2232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6718561E-05  ( 0.2936847E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3574070 magnetization       0.0512538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.42385123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71812277
  PAW double counting   =     84560.66952717   -91995.23093009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.22923308
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96423172 eV

  energy without entropy =    -1008.96423172  energy(sigma->0) =    -1008.96423172


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




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


    POTLOK:  cpu time      0.4543: real time      0.4553
    SETDIJ:  cpu time      1.9011: real time      1.9056
    TRIAL :  cpu time      1.9971: real time      2.0022
    CORREC:  cpu time      2.7894: real time      2.7960
    CHARGE:  cpu time      0.1548: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.2979: real time      7.3156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6134956E-05  ( 0.2819621E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3573828 magnetization       0.0512536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.41788768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71788719
  PAW double counting   =     84560.66330775   -91995.22216981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.23750805
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96423785 eV

  energy without entropy =    -1008.96423785  energy(sigma->0) =    -1008.96423785


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




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


    POTLOK:  cpu time      0.4554: real time      0.4565
    SETDIJ:  cpu time      1.8792: real time      1.8837
    TRIAL :  cpu time      1.9659: real time      1.9709
    CORREC:  cpu time      2.7840: real time      2.7906
    CHARGE:  cpu time      0.1554: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.2409: real time      7.2587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5617330E-05  ( 0.2738878E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3573607 magnetization       0.0512536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.41238726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71766988
  PAW double counting   =     84560.65759300   -91995.21413348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.24511836
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96424347 eV

  energy without entropy =    -1008.96424347  energy(sigma->0) =    -1008.96424347


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




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


    POTLOK:  cpu time      0.4534: real time      0.4545
    SETDIJ:  cpu time      1.9083: real time      1.9128
    TRIAL :  cpu time      1.9908: real time      1.9958
    CORREC:  cpu time      2.9139: real time      2.9207
    CHARGE:  cpu time      0.1662: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time      7.4336: real time      7.4516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5157795E-05  ( 0.2706907E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3573403 magnetization       0.0512536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.40730068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71746889
  PAW double counting   =     84560.65232988   -91995.20674467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.25213479
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96424863 eV

  energy without entropy =    -1008.96424863  energy(sigma->0) =    -1008.96424863


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




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


    POTLOK:  cpu time      0.4544: real time      0.4555
    SETDIJ:  cpu time      1.9012: real time      1.9057
    TRIAL :  cpu time      1.8909: real time      1.8956
    CORREC:  cpu time      2.7876: real time      2.7941
    CHARGE:  cpu time      0.1763: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time      7.2113: real time      7.2289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4749149E-05  ( 0.2739087E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3573215 magnetization       0.0512537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.40258431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71728250
  PAW double counting   =     84560.64747066   -91995.19993487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.25862009
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96425337 eV

  energy without entropy =    -1008.96425337  energy(sigma->0) =    -1008.96425337


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




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


    POTLOK:  cpu time      0.4965: real time      0.4977
    SETDIJ:  cpu time      1.9112: real time      1.9157
    TRIAL :  cpu time      1.9193: real time      1.9241
    CORREC:  cpu time      2.8723: real time      2.8790
    CHARGE:  cpu time      0.1623: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      7.3625: real time      7.3804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4385263E-05  ( 0.2821661E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3573040 magnetization       0.0512538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.39819958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71710920
  PAW double counting   =     84560.64297278   -91995.19364301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.26462989
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96425776 eV

  energy without entropy =    -1008.96425776  energy(sigma->0) =    -1008.96425776


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




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


    POTLOK:  cpu time      0.5040: real time      0.5052
    SETDIJ:  cpu time      1.8887: real time      1.8931
    TRIAL :  cpu time      1.9695: real time      1.9744
    CORREC:  cpu time      2.8420: real time      2.8512
    CHARGE:  cpu time      0.1623: real time      0.1627
    --------------------------------------------
      LOOP:  cpu time      7.3673: real time      7.3878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4061090E-05  ( 0.3011604E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3572878 magnetization       0.0512540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.39411153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71694760
  PAW double counting   =     84560.63879799   -91995.18781437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.27021426
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96426182 eV

  energy without entropy =    -1008.96426182  energy(sigma->0) =    -1008.96426182


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




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


    POTLOK:  cpu time      0.4635: real time      0.4646
    SETDIJ:  cpu time      1.9420: real time      1.9474
    TRIAL :  cpu time      2.1092: real time      2.1156
    CORREC:  cpu time      2.9242: real time      2.9324
    CHARGE:  cpu time      0.1585: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.5983: real time      7.6203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3771900E-05  ( 0.3396989E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3572728 magnetization       0.0512542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.39028917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71679649
  PAW double counting   =     84560.63491337   -91995.18240138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.27541763
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96426559 eV

  energy without entropy =    -1008.96426559  energy(sigma->0) =    -1008.96426559


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




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


    POTLOK:  cpu time      0.4769: real time      0.4784
    SETDIJ:  cpu time      1.9111: real time      1.9164
    TRIAL :  cpu time      1.9312: real time      1.9370
    CORREC:  cpu time      2.7759: real time      2.7838
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.2539: real time      7.2750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3513589E-05  ( 0.3945842E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3572587 magnetization       0.0512545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.38670508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71665477
  PAW double counting   =     84560.63128906   -91995.17736116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.28027944
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96426911 eV

  energy without entropy =    -1008.96426911  energy(sigma->0) =    -1008.96426911


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




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


    POTLOK:  cpu time      0.4809: real time      0.4821
    SETDIJ:  cpu time      1.9567: real time      1.9620
    TRIAL :  cpu time      1.9155: real time      1.9212
    CORREC:  cpu time      2.8688: real time      2.8767
    CHARGE:  cpu time      0.1643: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.3871: real time      7.4079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3282927E-05  ( 0.5031153E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3572455 magnetization       0.0512548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.38333458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71652149
  PAW double counting   =     84560.62789607   -91995.17265296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.28483515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96427239 eV

  energy without entropy =    -1008.96427239  energy(sigma->0) =    -1008.96427239


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




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


    POTLOK:  cpu time      0.4808: real time      0.4824
    SETDIJ:  cpu time      1.8650: real time      1.8699
    TRIAL :  cpu time      1.9362: real time      1.9419
    CORREC:  cpu time      2.7787: real time      2.7863
    CHARGE:  cpu time      0.1581: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.2197: real time      7.2404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3076610E-05  ( 0.8498433E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3572332 magnetization       0.0512552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.38015584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71639579
  PAW double counting   =     84560.62470961   -91995.16824155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.28911620
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96427547 eV

  energy without entropy =    -1008.96427547  energy(sigma->0) =    -1008.96427547


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




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


    POTLOK:  cpu time      0.4636: real time      0.4649
    SETDIJ:  cpu time      1.8748: real time      1.8800
    TRIAL :  cpu time      1.9745: real time      1.9805
    CORREC:  cpu time      2.8742: real time      2.8822
    CHARGE:  cpu time      0.1772: real time      0.1776
    --------------------------------------------
      LOOP:  cpu time      7.3652: real time      7.3867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2891684E-05  ( 0.3353232E-02)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3572216 magnetization       0.0512556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.37714919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71627689
  PAW double counting   =     84560.62170843   -91995.16409640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.29315083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96427836 eV

  energy without entropy =    -1008.96427836  energy(sigma->0) =    -1008.96427836


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




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


    POTLOK:  cpu time      0.4721: real time      0.4732
    SETDIJ:  cpu time      1.8645: real time      1.8696
    TRIAL :  cpu time      1.8814: real time      1.8871
    CORREC:  cpu time     13.2716: real time     13.3089
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time     17.6501: real time     17.7001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2726272E-05  (-0.7439756E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3571503 magnetization       0.0512583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.37429703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71616410
  PAW double counting   =     84560.61887350   -91995.16019014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.29696426
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96428108 eV

  energy without entropy =    -1008.96428108  energy(sigma->0) =    -1008.96428108


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




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


    POTLOK:  cpu time      0.4897: real time      0.4909
    SETDIJ:  cpu time      1.9294: real time      1.9340
    TRIAL :  cpu time      1.9383: real time      1.9431
    CORREC:  cpu time     13.3284: real time     13.3610
    CHARGE:  cpu time      0.1546: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time     17.8412: real time     17.8850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1667839E-04  (-0.8452251E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3570284 magnetization       0.0512635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.35665996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71546672
  PAW double counting   =     84560.60140574   -91995.13618220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.32046082
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96429776 eV

  energy without entropy =    -1008.96429776  energy(sigma->0) =    -1008.96429776


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




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


    POTLOK:  cpu time      0.4589: real time      0.4600
    SETDIJ:  cpu time      1.9428: real time      1.9474
    TRIAL :  cpu time      1.9617: real time      1.9666
    CORREC:  cpu time     13.4558: real time     13.4886
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time     17.9740: real time     18.0181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2825145E-04  (-0.8847686E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3568213 magnetization       0.0512731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.32622275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71426309
  PAW double counting   =     84560.57137182   -91995.09502518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.36084574
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96432601 eV

  energy without entropy =    -1008.96432601  energy(sigma->0) =    -1008.96432601


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




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


    POTLOK:  cpu time      0.4595: real time      0.4606
    SETDIJ:  cpu time      1.9230: real time      1.9276
    TRIAL :  cpu time      2.0390: real time      2.0440
    CORREC:  cpu time      2.8701: real time      2.8768
    CHARGE:  cpu time      0.1618: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time      7.4544: real time      7.4725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4729193E-04  ( 0.5256283E-02)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3567678 magnetization       0.0512759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.27392530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71219424
  PAW double counting   =     84560.52001590   -91995.02486529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.42992560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96437331 eV

  energy without entropy =    -1008.96437331  energy(sigma->0) =    -1008.96437331


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




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


    POTLOK:  cpu time      0.4580: real time      0.4591
    SETDIJ:  cpu time      1.9347: real time      1.9393
    TRIAL :  cpu time      1.8904: real time      1.8951
    CORREC:  cpu time      2.7971: real time      2.8037
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.2398: real time      7.2576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1212244E-04  ( 0.1597694E-02)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3567170 magnetization       0.0512788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.26022962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71165191
  PAW double counting   =     84560.50666098   -91995.00668061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.44792084
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96438543 eV

  energy without entropy =    -1008.96438543  energy(sigma->0) =    -1008.96438543


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




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


    POTLOK:  cpu time      0.4984: real time      0.4996
    SETDIJ:  cpu time      1.8987: real time      1.9032
    TRIAL :  cpu time      1.9118: real time      1.9166
    CORREC:  cpu time      2.8635: real time      2.8703
    CHARGE:  cpu time      0.1668: real time      0.1672
    --------------------------------------------
      LOOP:  cpu time      7.3400: real time      7.3581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1147669E-04  ( 0.9820151E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3566688 magnetization       0.0512817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.24713057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71113303
  PAW double counting   =     84560.49394912   -91994.98941517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.46506606
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96439691 eV

  energy without entropy =    -1008.96439691  energy(sigma->0) =    -1008.96439691


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




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


    POTLOK:  cpu time      0.4623: real time      0.4634
    SETDIJ:  cpu time      1.9199: real time      1.9245
    TRIAL :  cpu time      1.9176: real time      1.9224
    CORREC:  cpu time      2.8859: real time      2.8927
    CHARGE:  cpu time      0.1886: real time      0.1890
    --------------------------------------------
      LOOP:  cpu time      7.3753: real time      7.3933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1090186E-04  ( 0.7469112E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3566227 magnetization       0.0512848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.23456253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71063494
  PAW double counting   =     84560.48181565   -91994.97297443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.48145418
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96440781 eV

  energy without entropy =    -1008.96440781  energy(sigma->0) =    -1008.96440781


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




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


    POTLOK:  cpu time      0.4688: real time      0.4699
    SETDIJ:  cpu time      1.9010: real time      1.9055
    TRIAL :  cpu time      1.9920: real time      1.9969
    CORREC:  cpu time      2.9010: real time      2.9078
    CHARGE:  cpu time      0.1573: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.4212: real time      7.4391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1038743E-04  ( 0.6541235E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3565786 magnetization       0.0512878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.22246960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71015547
  PAW double counting   =     84560.47019758   -91994.95726903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.49716536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96441819 eV

  energy without entropy =    -1008.96441819  energy(sigma->0) =    -1008.96441819


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




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


    POTLOK:  cpu time      0.4696: real time      0.4707
    SETDIJ:  cpu time      1.9176: real time      1.9221
    TRIAL :  cpu time      1.8899: real time      1.8946
    CORREC:  cpu time      2.7777: real time      2.7842
    CHARGE:  cpu time      0.1696: real time      0.1700
    --------------------------------------------
      LOOP:  cpu time      7.2251: real time      7.2429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9925076E-05  ( 0.6301990E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3565363 magnetization       0.0512910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.21080304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70969271
  PAW double counting   =     84560.45904271   -91994.94222354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.51226970
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96442812 eV

  energy without entropy =    -1008.96442812  energy(sigma->0) =    -1008.96442812


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




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


    POTLOK:  cpu time      0.4763: real time      0.4774
    SETDIJ:  cpu time      1.9331: real time      1.9377
    TRIAL :  cpu time      1.9038: real time      1.9085
    CORREC:  cpu time      2.7866: real time      2.7932
    CHARGE:  cpu time      0.1620: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time      7.2625: real time      7.2804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9508178E-05  ( 0.7126091E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3564956 magnetization       0.0512941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.19951916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70924499
  PAW double counting   =     84560.44829705   -91994.92776321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.52683004
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96443763 eV

  energy without entropy =    -1008.96443763  energy(sigma->0) =    -1008.96443763


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




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


    POTLOK:  cpu time      0.5404: real time      0.5416
    SETDIJ:  cpu time      1.8996: real time      1.9041
    TRIAL :  cpu time      1.9489: real time      1.9537
    CORREC:  cpu time      2.7825: real time      2.7891
    CHARGE:  cpu time      0.1594: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.3319: real time      7.3496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9129406E-05  ( 0.8439767E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3564564 magnetization       0.0512973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.18857946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70881083
  PAW double counting   =     84560.43791621   -91994.91382538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.54090169
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96444676 eV

  energy without entropy =    -1008.96444676  energy(sigma->0) =    -1008.96444676


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




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


    POTLOK:  cpu time      0.4774: real time      0.4785
    SETDIJ:  cpu time      1.9487: real time      1.9533
    TRIAL :  cpu time      1.9265: real time      1.9313
    CORREC:  cpu time      2.8396: real time      2.8463
    CHARGE:  cpu time      0.1566: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.3500: real time      7.3676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8788338E-05  ( 0.7838652E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3564184 magnetization       0.0513005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.17795019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70838890
  PAW double counting   =     84560.42786411   -91994.90035778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.55453333
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96445555 eV

  energy without entropy =    -1008.96445555  energy(sigma->0) =    -1008.96445555


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




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


    POTLOK:  cpu time      0.4760: real time      0.4771
    SETDIJ:  cpu time      1.8770: real time      1.8815
    TRIAL :  cpu time      1.8775: real time      1.8822
    CORREC:  cpu time      2.7733: real time      2.7799
    CHARGE:  cpu time      0.1560: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      7.1608: real time      7.1782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8486502E-05  ( 0.6456697E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3563815 magnetization       0.0513039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.16760234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70797814
  PAW double counting   =     84560.41809767   -91994.88730277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.56776748
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96446403 eV

  energy without entropy =    -1008.96446403  energy(sigma->0) =    -1008.96446403


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




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


    POTLOK:  cpu time      0.4564: real time      0.4575
    SETDIJ:  cpu time      1.8737: real time      1.8781
    TRIAL :  cpu time      1.8944: real time      1.8991
    CORREC:  cpu time      2.7651: real time      2.7717
    CHARGE:  cpu time      0.1559: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      7.1468: real time      7.1641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8241026E-05  ( 0.5333007E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3563451 magnetization       0.0513073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.15748010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70757629
  PAW double counting   =     84560.40856506   -91994.87458280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.58068347
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96447227 eV

  energy without entropy =    -1008.96447227  energy(sigma->0) =    -1008.96447227


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




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


    POTLOK:  cpu time      0.4584: real time      0.4595
    SETDIJ:  cpu time      1.9346: real time      1.9392
    TRIAL :  cpu time      2.0374: real time      2.0425
    CORREC:  cpu time      2.8419: real time      2.8486
    CHARGE:  cpu time      0.1543: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.4277: real time      7.4456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8092131E-05  ( 0.4630554E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3563090 magnetization       0.0513109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.14748023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70717925
  PAW double counting   =     84560.39915336   -91994.86203514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.59343035
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96448037 eV

  energy without entropy =    -1008.96448037  energy(sigma->0) =    -1008.96448037


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




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


    POTLOK:  cpu time      0.4571: real time      0.4582
    SETDIJ:  cpu time      1.8741: real time      1.8785
    TRIAL :  cpu time      1.8978: real time      1.9025
    CORREC:  cpu time      2.9321: real time      2.9390
    CHARGE:  cpu time      0.1642: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.3260: real time      7.3441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7963405E-05  ( 0.4244509E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3562733 magnetization       0.0513144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.13758103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70678617
  PAW double counting   =     84560.38983996   -91994.84962724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.60603893
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96448833 eV

  energy without entropy =    -1008.96448833  energy(sigma->0) =    -1008.96448833


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




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


    POTLOK:  cpu time      0.5124: real time      0.5136
    SETDIJ:  cpu time      1.8912: real time      1.8956
    TRIAL :  cpu time      1.8909: real time      1.8957
    CORREC:  cpu time      2.8416: real time      2.8483
    CHARGE:  cpu time      0.1569: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.2940: real time      7.3118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7854513E-05  ( 0.4091546E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3562379 magnetization       0.0513179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.12776118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70639632
  PAW double counting   =     84560.38059324   -91994.83731657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.61854073
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96449618 eV

  energy without entropy =    -1008.96449618  energy(sigma->0) =    -1008.96449618


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




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


    POTLOK:  cpu time      0.4635: real time      0.4646
    SETDIJ:  cpu time      1.9015: real time      1.9060
    TRIAL :  cpu time      1.9067: real time      1.9114
    CORREC:  cpu time      2.7532: real time      2.7597
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.1848: real time      7.2023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7751616E-05  ( 0.4023046E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3562027 magnetization       0.0513213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.11801490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70600947
  PAW double counting   =     84560.37140366   -91994.82509018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.63094473
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96450393 eV

  energy without entropy =    -1008.96450393  energy(sigma->0) =    -1008.96450393


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




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


    POTLOK:  cpu time      0.4793: real time      0.4804
    SETDIJ:  cpu time      2.0719: real time      2.0767
    TRIAL :  cpu time      1.9775: real time      1.9824
    CORREC:  cpu time      2.7635: real time      2.7700
    CHARGE:  cpu time      0.1556: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      7.4485: real time      7.4667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7655777E-05  ( 0.4089013E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3561677 magnetization       0.0513246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.10833339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70562525
  PAW double counting   =     84560.36226329   -91994.81293687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.64326262
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96451159 eV

  energy without entropy =    -1008.96451159  energy(sigma->0) =    -1008.96451159


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




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


    POTLOK:  cpu time      0.4588: real time      0.4599
    SETDIJ:  cpu time      1.8849: real time      1.8893
    TRIAL :  cpu time      1.9451: real time      1.9499
    CORREC:  cpu time      2.8241: real time      2.8307
    CHARGE:  cpu time      0.1602: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      7.2740: real time      7.2917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7566865E-05  ( 0.4184017E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3561328 magnetization       0.0513279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.09870773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70524323
  PAW double counting   =     84560.35317029   -91994.80085139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.65550631
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96451916 eV

  energy without entropy =    -1008.96451916  energy(sigma->0) =    -1008.96451916


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




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


    POTLOK:  cpu time      0.5337: real time      0.5350
    SETDIJ:  cpu time      1.8870: real time      1.8914
    TRIAL :  cpu time      1.9204: real time      1.9252
    CORREC:  cpu time      2.7670: real time      2.7735
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.2652: real time      7.2831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7486131E-05  ( 0.4257627E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3560982 magnetization       0.0513311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.08912924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70486305
  PAW double counting   =     84560.34412011   -91994.78882558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.66768772
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96452664 eV

  energy without entropy =    -1008.96452664  energy(sigma->0) =    -1008.96452664


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




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


    POTLOK:  cpu time      0.4596: real time      0.4607
    SETDIJ:  cpu time      1.9564: real time      1.9610
    TRIAL :  cpu time      2.0324: real time      2.0376
    CORREC:  cpu time      2.7678: real time      2.7743
    CHARGE:  cpu time      0.1653: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      7.3826: real time      7.4005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7409137E-05  ( 0.4242963E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3560636 magnetization       0.0513343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.07959497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70448457
  PAW double counting   =     84560.33510657   -91994.77685185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.67981112
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96453405 eV

  energy without entropy =    -1008.96453405  energy(sigma->0) =    -1008.96453405


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




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


    POTLOK:  cpu time      0.4583: real time      0.4594
    SETDIJ:  cpu time      1.8743: real time      1.8787
    TRIAL :  cpu time      1.9193: real time      1.9241
    CORREC:  cpu time      2.7799: real time      2.7865
    CHARGE:  cpu time      0.1620: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time      7.1946: real time      7.2124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7332143E-05  ( 0.4195332E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3560292 magnetization       0.0513375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.07010506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70410776
  PAW double counting   =     84560.32613353   -91994.76493464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.69187572
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96454138 eV

  energy without entropy =    -1008.96454138  energy(sigma->0) =    -1008.96454138


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




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


    POTLOK:  cpu time      0.4568: real time      0.4579
    SETDIJ:  cpu time      1.9284: real time      1.9330
    TRIAL :  cpu time      1.9941: real time      1.9991
    CORREC:  cpu time      2.7761: real time      2.7826
    CHARGE:  cpu time      0.1803: real time      0.1807
    --------------------------------------------
      LOOP:  cpu time      7.3364: real time      7.3545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7260562E-05  ( 0.4160807E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3559949 magnetization       0.0513406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.06065545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70373251
  PAW double counting   =     84560.31718796   -91994.75305844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.70388796
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96454865 eV

  energy without entropy =    -1008.96454865  energy(sigma->0) =    -1008.96454865


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




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


    POTLOK:  cpu time      0.5355: real time      0.5367
    SETDIJ:  cpu time      1.8741: real time      1.8785
    TRIAL :  cpu time      2.0920: real time      2.0972
    CORREC:  cpu time      2.7523: real time      2.7587
    CHARGE:  cpu time      0.1558: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      7.4108: real time      7.4287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7194234E-05  ( 0.4238115E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3559606 magnetization       0.0513437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.05123929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70335848
  PAW double counting   =     84560.30827283   -91994.74122423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.71585637
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96455584 eV

  energy without entropy =    -1008.96455584  energy(sigma->0) =    -1008.96455584


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




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


    POTLOK:  cpu time      0.4588: real time      0.4598
    SETDIJ:  cpu time      1.8835: real time      1.8879
    TRIAL :  cpu time      1.9501: real time      1.9550
    CORREC:  cpu time      2.8361: real time      2.8428
    CHARGE:  cpu time      0.1550: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.2842: real time      7.3022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7141396E-05  ( 0.4186352E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3559264 magnetization       0.0513469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.04184014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70298503
  PAW double counting   =     84560.29937031   -91994.72940606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.72780486
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96456298 eV

  energy without entropy =    -1008.96456298  energy(sigma->0) =    -1008.96456298


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




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


    POTLOK:  cpu time      0.4590: real time      0.4601
    SETDIJ:  cpu time      1.8681: real time      1.8725
    TRIAL :  cpu time      2.0351: real time      2.0401
    CORREC:  cpu time      2.8155: real time      2.8221
    CHARGE:  cpu time      0.1548: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.3336: real time      7.3513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7089009E-05  ( 0.4026248E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3558922 magnetization       0.0513500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.03245848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70261217
  PAW double counting   =     84560.29048239   -91994.71760646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.73973243
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96457007 eV

  energy without entropy =    -1008.96457007  energy(sigma->0) =    -1008.96457007


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




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


    POTLOK:  cpu time      0.4640: real time      0.4651
    SETDIJ:  cpu time      1.9134: real time      1.9179
    TRIAL :  cpu time      2.0622: real time      2.0673
    CORREC:  cpu time      2.7816: real time      2.7882
    CHARGE:  cpu time      0.1640: real time      0.1644
    --------------------------------------------
      LOOP:  cpu time      7.3863: real time      7.4044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7035589E-05  ( 0.3875451E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3558580 magnetization       0.0513530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.02309678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70224006
  PAW double counting   =     84560.28160509   -91994.70582232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.75163589
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96457711 eV

  energy without entropy =    -1008.96457711  energy(sigma->0) =    -1008.96457711


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




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


    POTLOK:  cpu time      0.5252: real time      0.5269
    SETDIJ:  cpu time      1.8970: real time      1.9015
    TRIAL :  cpu time      1.9321: real time      1.9370
    CORREC:  cpu time      2.7911: real time      2.7977
    CHARGE:  cpu time      0.1559: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      7.3024: real time      7.3205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6985807E-05  ( 0.3892290E-03)
 number of electron     771.0000064 magnetization       1.0000000
 augmentation part      164.3558238 magnetization       0.0513561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.01375075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70186848
  PAW double counting   =     84560.27273888   -91994.69405266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.76352079
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96458409 eV

  energy without entropy =    -1008.96458409  energy(sigma->0) =    -1008.96458409


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




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


    POTLOK:  cpu time      0.4579: real time      0.4589
    SETDIJ:  cpu time      1.9080: real time      1.9125
    TRIAL :  cpu time      1.9589: real time      1.9638
    CORREC:  cpu time      2.8232: real time      2.8299
    CHARGE:  cpu time      0.1788: real time      0.1793
    --------------------------------------------
      LOOP:  cpu time      7.3277: real time      7.3456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6940812E-05  ( 0.3930810E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3557896 magnetization       0.0513592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65617.00441280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70149716
  PAW double counting   =     84560.26387218   -91994.68228226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.77539805
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96459103 eV

  energy without entropy =    -1008.96459103  energy(sigma->0) =    -1008.96459103


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




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


    POTLOK:  cpu time      0.4678: real time      0.4689
    SETDIJ:  cpu time      1.9049: real time      1.9094
    TRIAL :  cpu time      1.9673: real time      1.9722
    CORREC:  cpu time      2.8430: real time      2.8497
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.3399: real time      7.3581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6893359E-05  ( 0.3972272E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3557554 magnetization       0.0513623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.99508664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70112622
  PAW double counting   =     84560.25501398   -91994.67052201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.78726222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96459793 eV

  energy without entropy =    -1008.96459793  energy(sigma->0) =    -1008.96459793


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




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


    POTLOK:  cpu time      0.4600: real time      0.4611
    SETDIJ:  cpu time      1.8671: real time      1.8715
    TRIAL :  cpu time      1.9477: real time      1.9526
    CORREC:  cpu time      2.8520: real time      2.8587
    CHARGE:  cpu time      0.1628: real time      0.1632
    --------------------------------------------
      LOOP:  cpu time      7.2910: real time      7.3085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6854825E-05  ( 0.4041299E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3557211 magnetization       0.0513653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.98576055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70075516
  PAW double counting   =     84560.24615918   -91994.65876190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.79912941
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96460478 eV

  energy without entropy =    -1008.96460478  energy(sigma->0) =    -1008.96460478


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




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


    POTLOK:  cpu time      0.5289: real time      0.5302
    SETDIJ:  cpu time      1.8717: real time      1.8763
    TRIAL :  cpu time      1.9653: real time      1.9703
    CORREC:  cpu time      2.7959: real time      2.8025
    CHARGE:  cpu time      0.1607: real time      0.1611
    --------------------------------------------
      LOOP:  cpu time      7.3235: real time      7.3447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6814633E-05  ( 0.4037267E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3556868 magnetization       0.0513683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.97643576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70038395
  PAW double counting   =     84560.23731405   -91994.64700952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.81099706
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96461159 eV

  energy without entropy =    -1008.96461159  energy(sigma->0) =    -1008.96461159


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




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


    POTLOK:  cpu time      0.4584: real time      0.4595
    SETDIJ:  cpu time      1.8716: real time      1.8760
    TRIAL :  cpu time      1.8903: real time      1.8951
    CORREC:  cpu time      2.8193: real time      2.8260
    CHARGE:  cpu time      0.1546: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      7.1952: real time      7.2127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6777060E-05  ( 0.4034923E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3556525 magnetization       0.0513713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.96711115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70001269
  PAW double counting   =     84560.22846719   -91994.63525165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.82286820
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96461837 eV

  energy without entropy =    -1008.96461837  energy(sigma->0) =    -1008.96461837


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




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


    POTLOK:  cpu time      0.4599: real time      0.4610
    SETDIJ:  cpu time      1.8917: real time      1.8962
    TRIAL :  cpu time      2.0244: real time      2.0294
    CORREC:  cpu time      2.9304: real time      2.9373
    CHARGE:  cpu time      0.1588: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.4661: real time      7.4843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6720584E-05  ( 0.4038896E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3556183 magnetization       0.0513743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.95780970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69964226
  PAW double counting   =     84560.21963796   -91994.62351892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.83470943
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96462509 eV

  energy without entropy =    -1008.96462509  energy(sigma->0) =    -1008.96462509


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




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


    POTLOK:  cpu time      0.4649: real time      0.4660
    SETDIJ:  cpu time      1.9150: real time      1.9195
    TRIAL :  cpu time      1.9132: real time      1.9179
    CORREC:  cpu time      2.8095: real time      2.8161
    CHARGE:  cpu time      0.1544: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.2578: real time      7.2755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6670671E-05  ( 0.4032796E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3555841 magnetization       0.0513772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.94852284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69927224
  PAW double counting   =     84560.21082704   -91994.61180905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.84653190
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96463176 eV

  energy without entropy =    -1008.96463176  energy(sigma->0) =    -1008.96463176


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




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


    POTLOK:  cpu time      0.4700: real time      0.4711
    SETDIJ:  cpu time      1.9274: real time      1.9319
    TRIAL :  cpu time      2.0543: real time      2.0594
    CORREC:  cpu time      2.8643: real time      2.8710
    CHARGE:  cpu time      0.1548: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.4718: real time      7.4899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6625036E-05  ( 0.3932958E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3555499 magnetization       0.0513801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.93924612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69890249
  PAW double counting   =     84560.20203134   -91994.60011636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.85834247
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96463839 eV

  energy without entropy =    -1008.96463839  energy(sigma->0) =    -1008.96463839


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




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


    POTLOK:  cpu time      0.4616: real time      0.4627
    SETDIJ:  cpu time      1.9243: real time      1.9288
    TRIAL :  cpu time      1.9045: real time      1.9093
    CORREC:  cpu time      2.8419: real time      2.8486
    CHARGE:  cpu time      0.1558: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      7.2890: real time      7.3069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6572445E-05  ( 0.3807265E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3555159 magnetization       0.0513830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.92999004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69853346
  PAW double counting   =     84560.19325690   -91994.58845145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.87012657
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96464496 eV

  energy without entropy =    -1008.96464496  energy(sigma->0) =    -1008.96464496


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




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


    POTLOK:  cpu time      0.4625: real time      0.4636
    SETDIJ:  cpu time      1.9097: real time      1.9142
    TRIAL :  cpu time      1.9575: real time      1.9624
    CORREC:  cpu time      2.8725: real time      2.8793
    CHARGE:  cpu time      0.1568: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.3598: real time      7.3779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6509697E-05  ( 0.3686363E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3554821 magnetization       0.0513859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.92076887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69816577
  PAW double counting   =     84560.18451210   -91994.57682930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.88186391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96465147 eV

  energy without entropy =    -1008.96465147  energy(sigma->0) =    -1008.96465147


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




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


    POTLOK:  cpu time      0.4997: real time      0.5009
    SETDIJ:  cpu time      1.9481: real time      1.9527
    TRIAL :  cpu time      1.9331: real time      1.9379
    CORREC:  cpu time      2.8931: real time      2.9000
    CHARGE:  cpu time      0.1551: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.4300: real time      7.4481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6443297E-05  ( 0.3556158E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3554484 magnetization       0.0513887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.91158806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69779960
  PAW double counting   =     84560.17580503   -91994.56526093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.89354631
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96465791 eV

  energy without entropy =    -1008.96465791  energy(sigma->0) =    -1008.96465791


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




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


    POTLOK:  cpu time      0.4650: real time      0.4661
    SETDIJ:  cpu time      1.8965: real time      1.9009
    TRIAL :  cpu time      2.0225: real time      2.0286
    CORREC:  cpu time      2.8678: real time      2.8746
    CHARGE:  cpu time      0.1546: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      7.4075: real time      7.4266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6378046E-05  ( 0.3522705E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3554148 magnetization       0.0513915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.90244583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69743483
  PAW double counting   =     84560.16714158   -91994.55375242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.90517520
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96466429 eV

  energy without entropy =    -1008.96466429  energy(sigma->0) =    -1008.96466429


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




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


    POTLOK:  cpu time      0.4620: real time      0.4631
    SETDIJ:  cpu time      1.9534: real time      1.9580
    TRIAL :  cpu time      1.8959: real time      1.9007
    CORREC:  cpu time      2.8209: real time      2.8275
    CHARGE:  cpu time      0.1550: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.2882: real time      7.3059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6325048E-05  ( 0.3482761E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3553812 magnetization       0.0513944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.89332500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69707075
  PAW double counting   =     84560.15850619   -91994.54228032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.91677498
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96467062 eV

  energy without entropy =    -1008.96467062  energy(sigma->0) =    -1008.96467062


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




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


    POTLOK:  cpu time      0.4629: real time      0.4640
    SETDIJ:  cpu time      1.9335: real time      1.9381
    TRIAL :  cpu time      1.9914: real time      1.9963
    CORREC:  cpu time      2.8967: real time      2.9035
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.4448: real time      7.4630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6275324E-05  ( 0.3441316E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3553477 magnetization       0.0513972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.88422204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69670723
  PAW double counting   =     84560.14989733   -91994.53084122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.92835092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96467689 eV

  energy without entropy =    -1008.96467689  energy(sigma->0) =    -1008.96467689


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




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


    POTLOK:  cpu time      0.4906: real time      0.4918
    SETDIJ:  cpu time      1.9000: real time      1.9045
    TRIAL :  cpu time      1.9794: real time      1.9843
    CORREC:  cpu time      2.8050: real time      2.8116
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.3316: real time      7.3495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6223854E-05  ( 0.3418438E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3553143 magnetization       0.0514000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.87514044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69634450
  PAW double counting   =     84560.14130878   -91994.51942951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.93989919
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96468312 eV

  energy without entropy =    -1008.96468312  energy(sigma->0) =    -1008.96468312


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




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


    POTLOK:  cpu time      0.4629: real time      0.4640
    SETDIJ:  cpu time      1.9333: real time      1.9379
    TRIAL :  cpu time      2.1324: real time      2.1378
    CORREC:  cpu time      2.9149: real time      2.9218
    CHARGE:  cpu time      0.1552: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      7.5995: real time      7.6183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6164992E-05  ( 0.3401218E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3552811 magnetization       0.0514027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.86609066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69598294
  PAW double counting   =     84560.13275185   -91994.50806180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.95140436
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96468928 eV

  energy without entropy =    -1008.96468928  energy(sigma->0) =    -1008.96468928


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




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


    POTLOK:  cpu time      0.4635: real time      0.4646
    SETDIJ:  cpu time      1.9905: real time      1.9952
    TRIAL :  cpu time      1.8943: real time      1.8990
    CORREC:  cpu time      2.8232: real time      2.8299
    CHARGE:  cpu time      0.1726: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      7.3451: real time      7.3630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6110611E-05  ( 0.3361492E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3552479 magnetization       0.0514055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.85706784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69562237
  PAW double counting   =     84560.12422156   -91994.49673042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.96287380
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96469539 eV

  energy without entropy =    -1008.96469539  energy(sigma->0) =    -1008.96469539


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




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


    POTLOK:  cpu time      0.4645: real time      0.4656
    SETDIJ:  cpu time      1.9254: real time      1.9300
    TRIAL :  cpu time      1.9438: real time      1.9487
    CORREC:  cpu time      2.8970: real time      2.9038
    CHARGE:  cpu time      0.1640: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time      7.3956: real time      7.4136

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6053277E-05  ( 0.3335508E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3552150 magnetization       0.0514083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.84807718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69526306
  PAW double counting   =     84560.11571466   -91994.48543363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.97430110
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96470144 eV

  energy without entropy =    -1008.96470144  energy(sigma->0) =    -1008.96470144


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




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


    POTLOK:  cpu time      0.4930: real time      0.4942
    SETDIJ:  cpu time      1.8812: real time      1.8856
    TRIAL :  cpu time      1.9411: real time      1.9459
    CORREC:  cpu time      2.8093: real time      2.8159
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.2847: real time      7.3025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5990471E-05  ( 0.3337147E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3551821 magnetization       0.0514110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.83912589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69490521
  PAW double counting   =     84560.10724844   -91994.47419350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.98567445
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96470744 eV

  energy without entropy =    -1008.96470744  energy(sigma->0) =    -1008.96470744


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




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


    POTLOK:  cpu time      0.4606: real time      0.4617
    SETDIJ:  cpu time      1.8742: real time      1.8787
    TRIAL :  cpu time      2.1470: real time      2.1523
    CORREC:  cpu time      2.8772: real time      2.8840
    CHARGE:  cpu time      0.1570: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      7.5169: real time      7.5354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5934678E-05  ( 0.3229017E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3551495 magnetization       0.0514137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.83020468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69454846
  PAW double counting   =     84560.09881500   -91994.46299757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.99700732
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96471337 eV

  energy without entropy =    -1008.96471337  energy(sigma->0) =    -1008.96471337


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




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


    POTLOK:  cpu time      0.4625: real time      0.4636
    SETDIJ:  cpu time      1.8939: real time      1.8983
    TRIAL :  cpu time      1.9008: real time      1.9056
    CORREC:  cpu time      2.7763: real time      2.7828
    CHARGE:  cpu time      0.1701: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      7.2044: real time      7.2220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5876485E-05  ( 0.3182852E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3551170 magnetization       0.0514165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.82131888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69419306
  PAW double counting   =     84560.09041242   -91994.45184612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.00829248
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96471925 eV

  energy without entropy =    -1008.96471925  energy(sigma->0) =    -1008.96471925


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




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


    POTLOK:  cpu time      0.4622: real time      0.4633
    SETDIJ:  cpu time      1.8849: real time      1.8893
    TRIAL :  cpu time      1.9534: real time      1.9583
    CORREC:  cpu time      2.8445: real time      2.8512
    CHARGE:  cpu time      0.1650: real time      0.1653
    --------------------------------------------
      LOOP:  cpu time      7.3108: real time      7.3286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5813374E-05  ( 0.3176877E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3550847 magnetization       0.0514192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.81247623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69383945
  PAW double counting   =     84560.08204259   -91994.44074374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.01951988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96472506 eV

  energy without entropy =    -1008.96472506  energy(sigma->0) =    -1008.96472506


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




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


    POTLOK:  cpu time      0.4589: real time      0.4600
    SETDIJ:  cpu time      1.8797: real time      1.8842
    TRIAL :  cpu time      1.9497: real time      1.9547
    CORREC:  cpu time      2.8187: real time      2.8253
    CHARGE:  cpu time      0.1554: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.2633: real time      7.2810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5743801E-05  ( 0.3180163E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3550527 magnetization       0.0514219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.80368517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69348783
  PAW double counting   =     84560.07372459   -91994.42971504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.03067576
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96473080 eV

  energy without entropy =    -1008.96473080  energy(sigma->0) =    -1008.96473080


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




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


    POTLOK:  cpu time      0.4653: real time      0.4664
    SETDIJ:  cpu time      1.8835: real time      1.8879
    TRIAL :  cpu time      1.9763: real time      1.9814
    CORREC:  cpu time      2.9041: real time      2.9109
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.3889: real time      7.4070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5677881E-05  ( 0.3229896E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3550208 magnetization       0.0514247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.79494128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69313801
  PAW double counting   =     84560.06545771   -91994.41875744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.04176623
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96473648 eV

  energy without entropy =    -1008.96473648  energy(sigma->0) =    -1008.96473648


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




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


    POTLOK:  cpu time      0.4795: real time      0.4807
    SETDIJ:  cpu time      1.9266: real time      1.9311
    TRIAL :  cpu time      1.9037: real time      1.9085
    CORREC:  cpu time      2.8281: real time      2.8348
    CHARGE:  cpu time      0.1883: real time      0.1888
    --------------------------------------------
      LOOP:  cpu time      7.3272: real time      7.3450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5620197E-05  ( 0.3267080E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3549892 magnetization       0.0514274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.78623324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69278954
  PAW double counting   =     84560.05722755   -91994.40785091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.05280777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96474210 eV

  energy without entropy =    -1008.96474210  energy(sigma->0) =    -1008.96474210


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




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


    POTLOK:  cpu time      0.5294: real time      0.5306
    SETDIJ:  cpu time      1.9136: real time      1.9181
    TRIAL :  cpu time      1.9008: real time      1.9056
    CORREC:  cpu time      2.7862: real time      2.7928
    CHARGE:  cpu time      0.1655: real time      0.1659
    --------------------------------------------
      LOOP:  cpu time      7.2963: real time      7.3143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5555121E-05  ( 0.3319257E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3549577 magnetization       0.0514302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.77757275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69244287
  PAW double counting   =     84560.04904689   -91994.39701398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.06378343
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96474766 eV

  energy without entropy =    -1008.96474766  energy(sigma->0) =    -1008.96474766


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




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


    POTLOK:  cpu time      0.4800: real time      0.4812
    SETDIJ:  cpu time      1.8917: real time      1.8962
    TRIAL :  cpu time      1.9979: real time      2.0029
    CORREC:  cpu time      2.8181: real time      2.8248
    CHARGE:  cpu time      0.1911: real time      0.1916
    --------------------------------------------
      LOOP:  cpu time      7.3798: real time      7.3977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5493392E-05  ( 0.3385063E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3549265 magnetization       0.0514330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.76895593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69209789
  PAW double counting   =     84560.04090512   -91994.38623349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.07469948
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96475315 eV

  energy without entropy =    -1008.96475315  energy(sigma->0) =    -1008.96475315


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




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


    POTLOK:  cpu time      0.4843: real time      0.4854
    SETDIJ:  cpu time      1.9337: real time      1.9383
    TRIAL :  cpu time      1.9736: real time      1.9785
    CORREC:  cpu time      2.8967: real time      2.9036
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.4454: real time      7.4636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5434471E-05  ( 0.3499135E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3548954 magnetization       0.0514358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.76037881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69175440
  PAW double counting   =     84560.03280219   -91994.37550827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.08556083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96475858 eV

  energy without entropy =    -1008.96475858  energy(sigma->0) =    -1008.96475858


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




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


    POTLOK:  cpu time      0.4812: real time      0.4823
    SETDIJ:  cpu time      1.8887: real time      1.8931
    TRIAL :  cpu time      1.8982: real time      1.9030
    CORREC:  cpu time      2.8065: real time      2.8132
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.2314: real time      7.2493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5375274E-05  ( 0.3638953E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3548645 magnetization       0.0514385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.75184142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69141233
  PAW double counting   =     84560.02474477   -91994.36484588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.09636650
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96476396 eV

  energy without entropy =    -1008.96476396  energy(sigma->0) =    -1008.96476396


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




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


    POTLOK:  cpu time      0.4741: real time      0.4753
    SETDIJ:  cpu time      1.8948: real time      1.8992
    TRIAL :  cpu time      1.9027: real time      1.9075
    CORREC:  cpu time      2.8143: real time      2.8209
    CHARGE:  cpu time      0.1619: real time      0.1623
    --------------------------------------------
      LOOP:  cpu time      7.2486: real time      7.2664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5317139E-05  ( 0.3709980E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3548337 magnetization       0.0514413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.74334244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69107160
  PAW double counting   =     84560.01673558   -91994.35424894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.10711782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96476928 eV

  energy without entropy =    -1008.96476928  energy(sigma->0) =    -1008.96476928


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




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


    POTLOK:  cpu time      0.5524: real time      0.5538
    SETDIJ:  cpu time      1.9460: real time      1.9506
    TRIAL :  cpu time      1.9468: real time      1.9517
    CORREC:  cpu time      2.8211: real time      2.8277
    CHARGE:  cpu time      0.1639: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time      7.4310: real time      7.4493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5268099E-05  ( 0.3796640E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3548030 magnetization       0.0514440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.73487077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69073189
  PAW double counting   =     84560.00875432   -91994.34369057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.11783216
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96477455 eV

  energy without entropy =    -1008.96477455  energy(sigma->0) =    -1008.96477455


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




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


    POTLOK:  cpu time      0.4747: real time      0.4759
    SETDIJ:  cpu time      1.9019: real time      1.9064
    TRIAL :  cpu time      1.9743: real time      1.9793
    CORREC:  cpu time      2.9396: real time      2.9466
    CHARGE:  cpu time      0.1544: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.4460: real time      7.4643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5215566E-05  ( 0.3909445E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3547725 magnetization       0.0514467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.72643171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69039334
  PAW double counting   =     84560.00081039   -91994.33318337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.12850115
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96477976 eV

  energy without entropy =    -1008.96477976  energy(sigma->0) =    -1008.96477976


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




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


    POTLOK:  cpu time      0.4676: real time      0.4687
    SETDIJ:  cpu time      1.8973: real time      1.9020
    TRIAL :  cpu time      1.9008: real time      1.9071
    CORREC:  cpu time      2.8048: real time      2.8114
    CHARGE:  cpu time      0.1554: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.2267: real time      7.2462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5162030E-05  ( 0.3972953E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3547421 magnetization       0.0514494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.71802694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69005600
  PAW double counting   =     84559.99290619   -91994.32273108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.13912184
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96478492 eV

  energy without entropy =    -1008.96478492  energy(sigma->0) =    -1008.96478492


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




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


    POTLOK:  cpu time      0.4627: real time      0.4638
    SETDIJ:  cpu time      1.8786: real time      1.8831
    TRIAL :  cpu time      1.9071: real time      1.9119
    CORREC:  cpu time      2.7968: real time      2.8034
    CHARGE:  cpu time      0.1557: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      7.2021: real time      7.2195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5112102E-05  ( 0.4109513E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3547118 magnetization       0.0514521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.70965134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68971964
  PAW double counting   =     84559.98503917   -91994.31232931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.14970094
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96479003 eV

  energy without entropy =    -1008.96479003  energy(sigma->0) =    -1008.96479003


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




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


    POTLOK:  cpu time      0.4761: real time      0.4773
    SETDIJ:  cpu time      2.0595: real time      2.0643
    TRIAL :  cpu time      2.0059: real time      2.0109
    CORREC:  cpu time      2.8572: real time      2.8640
    CHARGE:  cpu time      0.1554: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.5551: real time      7.5733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5059817E-05  ( 0.4143988E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3546817 magnetization       0.0514548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.70130910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68938440
  PAW double counting   =     84559.97721707   -91994.30198784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.16023237
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96479509 eV

  energy without entropy =    -1008.96479509  energy(sigma->0) =    -1008.96479509


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




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


    POTLOK:  cpu time      0.4723: real time      0.4734
    SETDIJ:  cpu time      1.8922: real time      1.8966
    TRIAL :  cpu time      1.9195: real time      1.9244
    CORREC:  cpu time      2.9230: real time      2.9299
    CHARGE:  cpu time      0.1727: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      7.3806: real time      7.3986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5010836E-05  ( 0.4159819E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3546518 magnetization       0.0514575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.69299736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68905025
  PAW double counting   =     84559.96943297   -91994.29169745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.17072126
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96480011 eV

  energy without entropy =    -1008.96480011  energy(sigma->0) =    -1008.96480011


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




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


    POTLOK:  cpu time      0.4921: real time      0.4933
    SETDIJ:  cpu time      1.9226: real time      1.9271
    TRIAL :  cpu time      1.9319: real time      1.9368
    CORREC:  cpu time      2.7800: real time      2.7866
    CHARGE:  cpu time      0.1558: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.2834: real time      7.3013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4955582E-05  ( 0.4174516E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3546221 magnetization       0.0514601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.68472821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68871774
  PAW double counting   =     84559.96168759   -91994.28146317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.18115176
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96480506 eV

  energy without entropy =    -1008.96480506  energy(sigma->0) =    -1008.96480506


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




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


    POTLOK:  cpu time      0.4610: real time      0.4621
    SETDIJ:  cpu time      1.8878: real time      1.8923
    TRIAL :  cpu time      1.8923: real time      1.8970
    CORREC:  cpu time      2.7782: real time      2.7847
    CHARGE:  cpu time      0.1604: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      7.1806: real time      7.1981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4895875E-05  ( 0.4170614E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3545927 magnetization       0.0514626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.67650886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68838712
  PAW double counting   =     84559.95399325   -91994.27130174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.19151246
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96480996 eV

  energy without entropy =    -1008.96480996  energy(sigma->0) =    -1008.96480996


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




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


    POTLOK:  cpu time      0.4842: real time      0.4854
    SETDIJ:  cpu time      1.9719: real time      1.9765
    TRIAL :  cpu time      1.9568: real time      1.9617
    CORREC:  cpu time      2.7876: real time      2.7941
    CHARGE:  cpu time      0.1554: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.3566: real time      7.3748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4838002E-05  ( 0.4111185E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3545634 magnetization       0.0514652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.66833703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68805826
  PAW double counting   =     84559.94634550   -91994.26120801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.20180626
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96481480 eV

  energy without entropy =    -1008.96481480  energy(sigma->0) =    -1008.96481480


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




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


    POTLOK:  cpu time      0.4618: real time      0.4628
    SETDIJ:  cpu time      1.9479: real time      1.9525
    TRIAL :  cpu time      1.9403: real time      1.9451
    CORREC:  cpu time      2.8469: real time      2.8536
    CHARGE:  cpu time      0.1870: real time      0.1874
    --------------------------------------------
      LOOP:  cpu time      7.3849: real time      7.4027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4784772E-05  ( 0.4133626E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3545344 magnetization       0.0514677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.66020685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68773096
  PAW double counting   =     84559.93873439   -91994.25116897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.21204186
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96481958 eV

  energy without entropy =    -1008.96481958  energy(sigma->0) =    -1008.96481958


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




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


    POTLOK:  cpu time      0.5321: real time      0.5333
    SETDIJ:  cpu time      1.8815: real time      1.8860
    TRIAL :  cpu time      1.9189: real time      1.9237
    CORREC:  cpu time      2.7996: real time      2.8062
    CHARGE:  cpu time      0.1555: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.2884: real time      7.3063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4729678E-05  ( 0.4103657E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3545055 magnetization       0.0514703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.65212298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68740550
  PAW double counting   =     84559.93115768   -91994.24118325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.22221400
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96482431 eV

  energy without entropy =    -1008.96482431  energy(sigma->0) =    -1008.96482431


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




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


    POTLOK:  cpu time      0.4639: real time      0.4650
    SETDIJ:  cpu time      1.8948: real time      1.8992
    TRIAL :  cpu time      2.0426: real time      2.0477
    CORREC:  cpu time      2.7799: real time      2.7865
    CHARGE:  cpu time      0.1662: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time      7.3483: real time      7.3665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4675210E-05  ( 0.4228487E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3544770 magnetization       0.0514728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.64408501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68708181
  PAW double counting   =     84559.92362191   -91994.23125809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.23232234
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96482898 eV

  energy without entropy =    -1008.96482898  energy(sigma->0) =    -1008.96482898


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




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


    POTLOK:  cpu time      0.4877: real time      0.4889
    SETDIJ:  cpu time      1.8902: real time      1.8946
    TRIAL :  cpu time      2.0024: real time      2.0074
    CORREC:  cpu time      2.8177: real time      2.8243
    CHARGE:  cpu time      0.1554: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.3542: real time      7.3722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4615911E-05  ( 0.4291766E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3544486 magnetization       0.0514754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.63610053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68676012
  PAW double counting   =     84559.91614014   -91994.22141108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.24235499
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96483360 eV

  energy without entropy =    -1008.96483360  energy(sigma->0) =    -1008.96483360


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




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


    POTLOK:  cpu time      0.4703: real time      0.4714
    SETDIJ:  cpu time      1.8910: real time      1.8955
    TRIAL :  cpu time      1.9542: real time      1.9591
    CORREC:  cpu time      2.8177: real time      2.8243
    CHARGE:  cpu time      0.1732: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      7.3074: real time      7.3250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4559799E-05  ( 0.4494371E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3544205 magnetization       0.0514779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.62816608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68644033
  PAW double counting   =     84559.90870685   -91994.21163444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.25231757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96483816 eV

  energy without entropy =    -1008.96483816  energy(sigma->0) =    -1008.96483816


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




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


    POTLOK:  cpu time      0.5412: real time      0.5425
    SETDIJ:  cpu time      1.8870: real time      1.8914
    TRIAL :  cpu time      1.9544: real time      1.9593
    CORREC:  cpu time      2.7930: real time      2.7996
    CHARGE:  cpu time      0.1559: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      7.3328: real time      7.3504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4503134E-05  ( 0.4603617E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3543927 magnetization       0.0514804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.62028275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68612247
  PAW double counting   =     84559.90132484   -91994.20193183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.26220813
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96484266 eV

  energy without entropy =    -1008.96484266  energy(sigma->0) =    -1008.96484266


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




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


    POTLOK:  cpu time      0.4609: real time      0.4620
    SETDIJ:  cpu time      1.8852: real time      1.8896
    TRIAL :  cpu time      2.0871: real time      2.0923
    CORREC:  cpu time      2.7940: real time      2.8006
    CHARGE:  cpu time      0.1549: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.3832: real time      7.4010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4447968E-05  ( 0.4868482E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3543651 magnetization       0.0514829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.61244947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68580654
  PAW double counting   =     84559.89398738   -91994.19229598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.27202832
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96484711 eV

  energy without entropy =    -1008.96484711  energy(sigma->0) =    -1008.96484711


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




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


    POTLOK:  cpu time      0.4803: real time      0.4815
    SETDIJ:  cpu time      1.9773: real time      1.9819
    TRIAL :  cpu time      2.0342: real time      2.0392
    CORREC:  cpu time      2.8193: real time      2.8259
    CHARGE:  cpu time      0.1600: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      7.4721: real time      7.4903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4391564E-05  ( 0.5111378E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3543377 magnetization       0.0514854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.60466958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68549270
  PAW double counting   =     84559.88669979   -91994.18273363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.28177352
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96485150 eV

  energy without entropy =    -1008.96485150  energy(sigma->0) =    -1008.96485150


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




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


    POTLOK:  cpu time      0.5261: real time      0.5273
    SETDIJ:  cpu time      1.9359: real time      1.9405
    TRIAL :  cpu time      2.0004: real time      2.0055
    CORREC:  cpu time      2.8179: real time      2.8245
    CHARGE:  cpu time      0.1789: real time      0.1793
    --------------------------------------------
      LOOP:  cpu time      7.4603: real time      7.4785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4337562E-05  ( 0.5438763E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3543106 magnetization       0.0514879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.59693967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68518076
  PAW double counting   =     84559.87946029   -91994.17324193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.29144804
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96485584 eV

  energy without entropy =    -1008.96485584  energy(sigma->0) =    -1008.96485584


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




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


    POTLOK:  cpu time      0.5419: real time      0.5433
    SETDIJ:  cpu time      1.9027: real time      1.9079
    TRIAL :  cpu time      1.9386: real time      1.9444
    CORREC:  cpu time      2.7886: real time      2.7965
    CHARGE:  cpu time      0.1782: real time      0.1787
    --------------------------------------------
      LOOP:  cpu time      7.3513: real time      7.3720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4286019E-05  ( 0.5819222E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3542838 magnetization       0.0514903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.58925690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68487070
  PAW double counting   =     84559.87225875   -91994.16380874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.30105669
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96486013 eV

  energy without entropy =    -1008.96486013  energy(sigma->0) =    -1008.96486013


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




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


    POTLOK:  cpu time      0.4715: real time      0.4731
    SETDIJ:  cpu time      1.8961: real time      1.9012
    TRIAL :  cpu time      1.9550: real time      1.9608
    CORREC:  cpu time      2.8103: real time      2.8180
    CHARGE:  cpu time      0.1551: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      7.2893: real time      7.3099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4232075E-05  ( 0.6347538E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3542571 magnetization       0.0514928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.58162656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68456268
  PAW double counting   =     84559.86510438   -91994.15444599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.31059160
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96486436 eV

  energy without entropy =    -1008.96486436  energy(sigma->0) =    -1008.96486436


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




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


    POTLOK:  cpu time      0.4677: real time      0.4690
    SETDIJ:  cpu time      1.9283: real time      1.9336
    TRIAL :  cpu time      1.9619: real time      1.9677
    CORREC:  cpu time      2.8328: real time      2.8407
    CHARGE:  cpu time      0.1840: real time      0.1844
    --------------------------------------------
      LOOP:  cpu time      7.3756: real time      7.3966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4181129E-05  ( 0.6697234E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3542307 magnetization       0.0514953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.57404407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68425653
  PAW double counting   =     84559.85799443   -91994.14514911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.32005907
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96486854 eV

  energy without entropy =    -1008.96486854  energy(sigma->0) =    -1008.96486854


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




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


    POTLOK:  cpu time      0.4732: real time      0.4743
    SETDIJ:  cpu time      1.8936: real time      1.8988
    TRIAL :  cpu time      2.0758: real time      2.0819
    CORREC:  cpu time      2.8489: real time      2.8569
    CHARGE:  cpu time      0.1700: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time      7.4626: real time      7.4836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4130285E-05  ( 0.7548906E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3542046 magnetization       0.0514978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.56651017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68395229
  PAW double counting   =     84559.85093106   -91994.13592097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.32945762
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96487267 eV

  energy without entropy =    -1008.96487267  energy(sigma->0) =    -1008.96487267


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




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


    POTLOK:  cpu time      0.5062: real time      0.5078
    SETDIJ:  cpu time      1.9431: real time      1.9487
    TRIAL :  cpu time      1.9968: real time      2.0018
    CORREC:  cpu time      2.8205: real time      2.8272
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.4245: real time      7.4440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4084213E-05  ( 0.8240097E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3541785 magnetization       0.0515003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.55901606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68364952
  PAW double counting   =     84559.84391028   -91994.12675447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.33879877
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96487675 eV

  energy without entropy =    -1008.96487675  energy(sigma->0) =    -1008.96487675


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




--------------------------------------- Iteration      2( 115)  ---------------------------------------


    POTLOK:  cpu time      0.4655: real time      0.4667
    SETDIJ:  cpu time      1.9391: real time      1.9437
    TRIAL :  cpu time      2.0034: real time      2.0085
    CORREC:  cpu time      2.8567: real time      2.8634
    CHARGE:  cpu time      0.1552: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.4209: real time      7.4390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4042697E-05  ( 0.8831301E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3541526 magnetization       0.0515028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.55155535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68334798
  PAW double counting   =     84559.83692347   -91994.11763747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.34809217
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96488080 eV

  energy without entropy =    -1008.96488080  energy(sigma->0) =    -1008.96488080


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




--------------------------------------- Iteration      2( 116)  ---------------------------------------


    POTLOK:  cpu time      0.4666: real time      0.4677
    SETDIJ:  cpu time      1.9473: real time      1.9519
    TRIAL :  cpu time      1.9594: real time      1.9643
    CORREC:  cpu time      2.7973: real time      2.8039
    CHARGE:  cpu time      0.1570: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      7.3282: real time      7.3463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4002126E-05  ( 0.1001716E-02)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3541269 magnetization       0.0515053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.54412736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68304763
  PAW double counting   =     84559.82996984   -91994.10856893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.35733873
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96488480 eV

  energy without entropy =    -1008.96488480  energy(sigma->0) =    -1008.96488480


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




--------------------------------------- Iteration      2( 117)  ---------------------------------------


    POTLOK:  cpu time      0.4845: real time      0.4856
    SETDIJ:  cpu time      1.9145: real time      1.9190
    TRIAL :  cpu time      1.9654: real time      1.9703
    CORREC:  cpu time      2.8303: real time      2.8369
    CHARGE:  cpu time      0.1691: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time      7.3649: real time      7.3826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3963927E-05  ( 0.1182399E-02)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3541013 magnetization       0.0515078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.53672748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68274827
  PAW double counting   =     84559.82304776   -91994.09954564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.36654441
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96488876 eV

  energy without entropy =    -1008.96488876  energy(sigma->0) =    -1008.96488876


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




--------------------------------------- Iteration      2( 118)  ---------------------------------------


    POTLOK:  cpu time      0.5359: real time      0.5371
    SETDIJ:  cpu time      1.9015: real time      1.9060
    TRIAL :  cpu time      1.9768: real time      1.9817
    CORREC:  cpu time      2.8245: real time      2.8312
    CHARGE:  cpu time      0.1564: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      7.3962: real time      7.4141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3927620E-05  ( 0.1506939E-02)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3540758 magnetization       0.0515103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.52935236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68244974
  PAW double counting   =     84559.81615369   -91994.09056234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.37571415
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96489269 eV

  energy without entropy =    -1008.96489269  energy(sigma->0) =    -1008.96489269


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




--------------------------------------- Iteration      2( 119)  ---------------------------------------


    POTLOK:  cpu time      0.4668: real time      0.4679
    SETDIJ:  cpu time      1.8954: real time      1.8999
    TRIAL :  cpu time      1.9300: real time      1.9348
    CORREC:  cpu time      2.8403: real time      2.8470
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.2895: real time      7.3073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3888505E-05  ( 0.2170452E-02)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3540504 magnetization       0.0515128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.52200766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68215227
  PAW double counting   =     84559.80929427   -91994.08162862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.38483958
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96489658 eV

  energy without entropy =    -1008.96489658  energy(sigma->0) =    -1008.96489658


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




--------------------------------------- Iteration      2( 120)  ---------------------------------------


    POTLOK:  cpu time      0.4680: real time      0.4691
    SETDIJ:  cpu time      1.9103: real time      1.9149
    TRIAL :  cpu time      1.9635: real time      1.9684
    CORREC:  cpu time      2.9593: real time      2.9663
    CHARGE:  cpu time      0.1718: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      7.4738: real time      7.4920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3846406E-05  ( 0.3957960E-02)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3540253 magnetization       0.0515153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.51470001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68185612
  PAW double counting   =     84559.80247534   -91994.07275325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.39391137
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96490043 eV

  energy without entropy =    -1008.96490043  energy(sigma->0) =    -1008.96490043


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




--------------------------------------- Iteration      2( 121)  ---------------------------------------


    POTLOK:  cpu time      0.4879: real time      0.4890
    SETDIJ:  cpu time      1.9066: real time      1.9111
    TRIAL :  cpu time      1.9646: real time      1.9696
    CORREC:  cpu time      2.8754: real time      2.8821
    CHARGE:  cpu time      0.1852: real time      0.1857
    --------------------------------------------
      LOOP:  cpu time      7.4208: real time      7.4386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3803943E-05  ( 0.1184141E-01)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3540004 magnetization       0.0515178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.50743128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68156140
  PAW double counting   =     84559.79569718   -91994.06393713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.40292714
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96490423 eV

  energy without entropy =    -1008.96490423  energy(sigma->0) =    -1008.96490423


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




--------------------------------------- Iteration      2( 122)  ---------------------------------------


    POTLOK:  cpu time      0.5397: real time      0.5410
    SETDIJ:  cpu time      1.9334: real time      1.9380
    TRIAL :  cpu time      1.9576: real time      1.9625
    CORREC:  cpu time     13.2308: real time     13.2650
    CHARGE:  cpu time      0.1685: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time     17.8310: real time     17.8766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3759167E-05  (-0.3303203E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3538401 magnetization       0.0515341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.50020852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68126846
  PAW double counting   =     84559.78896135   -91994.05518386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.41187815
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96490799 eV

  energy without entropy =    -1008.96490799  energy(sigma->0) =    -1008.96490799


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




--------------------------------------- Iteration      2( 123)  ---------------------------------------


    POTLOK:  cpu time      0.4803: real time      0.4814
    SETDIJ:  cpu time      1.9610: real time      1.9656
    TRIAL :  cpu time      1.9700: real time      1.9749
    CORREC:  cpu time     13.4995: real time     13.5325
    CHARGE:  cpu time      0.1662: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time     18.0781: real time     18.1223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2376828E-04  (-0.3007481E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3535637 magnetization       0.0515635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.45359772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.67937760
  PAW double counting   =     84559.74549074   -91993.99875133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.46958379
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96493176 eV

  energy without entropy =    -1008.96493176  energy(sigma->0) =    -1008.96493176


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




--------------------------------------- Iteration      2( 124)  ---------------------------------------


    POTLOK:  cpu time      0.4686: real time      0.4697
    SETDIJ:  cpu time      1.9848: real time      1.9895
    TRIAL :  cpu time      1.9016: real time      1.9064
    CORREC:  cpu time     13.2729: real time     13.3053
    CHARGE:  cpu time      0.1698: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time     17.7989: real time     17.8424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3973447E-04  (-0.2641039E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3531106 magnetization       0.0516176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.37192661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.67606231
  PAW double counting   =     84559.66923626   -91993.90020028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.57027592
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96497149 eV

  energy without entropy =    -1008.96497149  energy(sigma->0) =    -1008.96497149


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




--------------------------------------- Iteration      2( 125)  ---------------------------------------


    POTLOK:  cpu time      0.4738: real time      0.4750
    SETDIJ:  cpu time      1.8959: real time      1.9004
    TRIAL :  cpu time      1.9220: real time      1.9268
    CORREC:  cpu time     13.3631: real time     13.4007
    CHARGE:  cpu time      0.1776: real time      0.1780
    --------------------------------------------
      LOOP:  cpu time     17.8336: real time     17.8822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6200276E-04  (-0.2144678E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3524228 magnetization       0.0517179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.23375554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.67044181
  PAW double counting   =     84559.53982305   -91993.73452876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.73914681
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96503349 eV

  energy without entropy =    -1008.96503349  energy(sigma->0) =    -1008.96503349


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




--------------------------------------- Iteration      2( 126)  ---------------------------------------


    POTLOK:  cpu time      0.5172: real time      0.5189
    SETDIJ:  cpu time      1.9078: real time      1.9130
    TRIAL :  cpu time      1.9000: real time      1.9057
    CORREC:  cpu time     13.2182: real time     13.2557
    CHARGE:  cpu time      0.1554: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time     17.6997: real time     17.7504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8720704E-04  (-0.1459155E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3515188 magnetization       0.0518909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65616.01209989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.66137353
  PAW double counting   =     84559.33277018   -91993.47342110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.00587617
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96512070 eV

  energy without entropy =    -1008.96512070  energy(sigma->0) =    -1008.96512070


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




--------------------------------------- Iteration      2( 127)  ---------------------------------------


    POTLOK:  cpu time      0.5185: real time      0.5201
    SETDIJ:  cpu time      1.8924: real time      1.8974
    TRIAL :  cpu time      2.0440: real time      2.0501
    CORREC:  cpu time     13.1025: real time     13.1402
    CHARGE:  cpu time      0.1782: real time      0.1786
    --------------------------------------------
      LOOP:  cpu time     17.7368: real time     17.7877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1038316E-03  (-0.1332419E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3506467 magnetization       0.0521442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65615.68864502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.64794121
  PAW double counting   =     84559.04107300   -91993.11361210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.38411437
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96522453 eV

  energy without entropy =    -1008.96522453  energy(sigma->0) =    -1008.96522453


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




--------------------------------------- Iteration      2( 128)  ---------------------------------------


    POTLOK:  cpu time      0.4836: real time      0.4847
    SETDIJ:  cpu time      1.9050: real time      1.9103
    TRIAL :  cpu time      1.9542: real time      1.9602
    CORREC:  cpu time      2.8584: real time      2.8663
    CHARGE:  cpu time      0.1569: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.3589: real time      7.3800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1019155E-03  ( 0.3998508E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3506385 magnetization       0.0521931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65615.28500201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.63062893
  PAW double counting   =     84558.70996860   -91992.72483009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.82822462
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96532645 eV

  energy without entropy =    -1008.96532645  energy(sigma->0) =    -1008.96532645


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




--------------------------------------- Iteration      2( 129)  ---------------------------------------


    POTLOK:  cpu time      0.4669: real time      0.4685
    SETDIJ:  cpu time      1.8868: real time      1.8920
    TRIAL :  cpu time      1.9167: real time      1.9222
    CORREC:  cpu time     13.2693: real time     13.3072
    CHARGE:  cpu time      0.1597: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time     17.7006: real time     17.7512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1874346E-04  (-0.1548386E-03)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3506598 magnetization       0.0525017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65615.23046249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.62807423
  PAW double counting   =     84558.67750805   -91992.69603358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.87656414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96534519 eV

  energy without entropy =    -1008.96534519  energy(sigma->0) =    -1008.96534519


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




--------------------------------------- Iteration      2( 130)  ---------------------------------------


    POTLOK:  cpu time      0.4859: real time      0.4872
    SETDIJ:  cpu time      1.8904: real time      1.8956
    TRIAL :  cpu time      1.8956: real time      1.9012
    CORREC:  cpu time     13.3845: real time     13.4229
    CHARGE:  cpu time      0.1614: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time     17.8187: real time     17.8700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9782700E-04  (-0.4065510E-04)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3513207 magnetization       0.0529227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65614.89950699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.61242277
  PAW double counting   =     84558.48638577   -91992.53371990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.16315741
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96544302 eV

  energy without entropy =    -1008.96544302  energy(sigma->0) =    -1008.96544302


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




--------------------------------------- Iteration      2( 131)  ---------------------------------------


    POTLOK:  cpu time      0.5363: real time      0.5377
    SETDIJ:  cpu time      1.8960: real time      1.9011
    TRIAL :  cpu time      1.9769: real time      1.9828
    CORREC:  cpu time      3.3165: real time      3.3262
    CHARGE:  cpu time      0.1555: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      7.8822: real time      7.9051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8500008E-04  (-0.7527124E-05)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3512846 magnetization       0.0529645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65614.57420180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.59599923
  PAW double counting   =     84558.34094353   -91992.47192491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.38847681
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96552802 eV

  energy without entropy =    -1008.96552802  energy(sigma->0) =    -1008.96552802


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




--------------------------------------- Iteration      2( 132)  ---------------------------------------


    POTLOK:  cpu time      0.4709: real time      0.4720
    SETDIJ:  cpu time      1.9805: real time      1.9859
    TRIAL :  cpu time      1.9260: real time      1.9318
    CORREC:  cpu time      3.3358: real time      3.3453
    CHARGE:  cpu time      0.1548: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.8691: real time      7.8917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7409195E-05  (-0.2068779E-04)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3513192 magnetization       0.0532634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65614.53913353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.59436410
  PAW double counting   =     84558.31336655   -91992.44211644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.42414885
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96553543 eV

  energy without entropy =    -1008.96553543  energy(sigma->0) =    -1008.96553543


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




--------------------------------------- Iteration      2( 133)  ---------------------------------------


    POTLOK:  cpu time      0.4695: real time      0.4706
    SETDIJ:  cpu time      1.9149: real time      1.9202
    TRIAL :  cpu time      1.9823: real time      1.9882
    CORREC:  cpu time      3.3302: real time      3.3396
    CHARGE:  cpu time      0.1768: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time      7.8746: real time      7.8971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2787403E-04  (-0.5293428E-05)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3514316 magnetization       0.0532578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65614.29681926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.58308375
  PAW double counting   =     84558.12990667   -91992.26538722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.64847999
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96556330 eV

  energy without entropy =    -1008.96556330  energy(sigma->0) =    -1008.96556330


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




--------------------------------------- Iteration      2( 134)  ---------------------------------------


    POTLOK:  cpu time      0.4767: real time      0.4781
    SETDIJ:  cpu time      1.9455: real time      1.9508
    TRIAL :  cpu time      1.9380: real time      1.9437
    CORREC:  cpu time      3.3955: real time      3.4050
    EDDIAG:  cpu time      0.5546: real time      0.5563
    CHARGE:  cpu time      0.1609: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      8.4722: real time      8.4963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4686663E-05  (-0.4931757E-05)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3517499 magnetization       0.0532911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25096180
  Ewald energy   TEWEN  =     -3831.99567066
  -Hartree energ DENC   =    -65614.29815344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.58295935
  PAW double counting   =     84558.14784517   -91992.29280528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.63754653
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96556799 eV

  energy without entropy =    -1008.96556799  energy(sigma->0) =    -1008.96556799


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


  average scaling for gradient   0.1945


 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 -85.8825       2 -53.9175       3 -54.2071       4 -54.2259       5 -53.7814
       6 -51.7221       7 -51.9356       8 -52.4143       9 -51.7218      10-106.0274
      11-105.9012      12-105.4969      13-105.8744      14-105.3945      15-106.0317
      16-104.7891      17-106.0172      18-105.3586      19-105.6631      20-105.8078
      21-105.3537      22-104.7916      23-105.6356      24 -84.9050      25 -85.5385
      26 -85.2279      27 -86.0676      28 -85.4320      29 -85.2440      30 -85.0396
      31 -85.2899      32 -86.1384      33 -85.5284      34 -84.9040      35 -85.1900
      36 -85.0794      37 -85.4344      38-125.3222      39-125.5290      40-126.2596
      41-123.5429      42-125.5549      43-126.8442      44-125.2900      45-125.5830
      46-125.3110      47-125.5307      48-125.3986      49-123.9569      50-124.2667
      51-126.8822      52-123.5001      53-125.5758      54-125.2631      55-126.2097
      56-125.0699      57-125.6071      58-125.3716      59-123.4675      60-125.4833
      61-126.7582      62-124.1256      63-126.2459      64-125.3395      65-123.4603
      66-126.2813      67-123.8082      68-125.4078      69-125.3434      70-126.7931
      71-125.4306      72-125.0630      73-125.6142      74-125.0595      75-125.5832
      76-125.3470      77-125.0733      78-126.0590      79-125.9367      80-125.0779
      81-125.6754      82-125.6610      83-125.3089      84-125.0533      85-125.5476
      86-125.1125      87-125.3083      88-125.0560      89-125.3138      90-125.2925
      91-125.1107      92-125.3146      93-126.6324      94-125.1838      95-124.8490
      96-125.9245      97-125.4703      98-125.3487      99-123.6845     100-126.2188
     101-123.6828     102-126.3097     103-123.7941     104-125.3688     105-125.2920
     106-126.6317     107-125.9763     108-125.4432     109-125.1356
 
 
 
 E-fermi :   1.7202     XC(G=0):  -6.4965     alpha+bet : -5.9056

 Fermi energy:         1.7202107301

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1715      1.00000
      2    -140.1577      1.00000
      3    -139.8618      1.00000
      4    -139.7276      1.00000
      5    -138.3490      1.00000
      6    -137.8706      1.00000
      7    -137.6561      1.00000
      8    -137.6551      1.00000
      9    -113.2692      1.00000
     10    -106.8558      1.00000
     11    -106.8518      1.00000
     12    -106.8420      1.00000
     13    -106.7239      1.00000
     14    -106.6990      1.00000
     15    -106.6321      1.00000
     16    -106.4865      1.00000
     17    -106.4601      1.00000
     18    -106.3207      1.00000
     19    -106.2169      1.00000
     20    -106.1817      1.00000
     21    -106.1770      1.00000
     22    -105.6156      1.00000
     23    -105.6130      1.00000
     24     -94.4244      1.00000
     25     -94.4068      1.00000
     26     -94.4047      1.00000
     27     -94.3883      1.00000
     28     -94.3402      1.00000
     29     -94.3249      1.00000
     30     -94.1017      1.00000
     31     -94.0917      1.00000
     32     -94.0483      1.00000
     33     -93.9667      1.00000
     34     -93.9558      1.00000
     35     -93.9086      1.00000
     36     -92.5902      1.00000
     37     -92.5649      1.00000
     38     -92.5419      1.00000
     39     -92.1194      1.00000
     40     -92.0762      1.00000
     41     -92.0617      1.00000
     42     -91.9164      1.00000
     43     -91.9161      1.00000
     44     -91.8540      1.00000
     45     -91.8532      1.00000
     46     -91.8440      1.00000
     47     -91.8430      1.00000
     48     -69.2431      1.00000
     49     -69.1696      1.00000
     50     -69.1177      1.00000
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    520       9.4588      0.00000
 Fermi energy:         1.7202107301

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1715      1.00000
      2    -140.1576      1.00000
      3    -139.8617      1.00000
      4    -139.7276      1.00000
      5    -138.3482      1.00000
      6    -137.8705      1.00000
      7    -137.6561      1.00000
      8    -137.6552      1.00000
      9    -113.1327      1.00000
     10    -106.8558      1.00000
     11    -106.8517      1.00000
     12    -106.8416      1.00000
     13    -106.7239      1.00000
     14    -106.6989      1.00000
     15    -106.6320      1.00000
     16    -106.4865      1.00000
     17    -106.4601      1.00000
     18    -106.3206      1.00000
     19    -106.2169      1.00000
     20    -106.1817      1.00000
     21    -106.1770      1.00000
     22    -105.6155      1.00000
     23    -105.6130      1.00000
     24     -94.4244      1.00000
     25     -94.4068      1.00000
     26     -94.4047      1.00000
     27     -94.3883      1.00000
     28     -94.3402      1.00000
     29     -94.3249      1.00000
     30     -94.1017      1.00000
     31     -94.0919      1.00000
     32     -94.0483      1.00000
     33     -93.9666      1.00000
     34     -93.9557      1.00000
     35     -93.9085      1.00000
     36     -92.5900      1.00000
     37     -92.5652      1.00000
     38     -92.5415      1.00000
     39     -92.1194      1.00000
     40     -92.0761      1.00000
     41     -92.0618      1.00000
     42     -91.9163      1.00000
     43     -91.9161      1.00000
     44     -91.8540      1.00000
     45     -91.8531      1.00000
     46     -91.8440      1.00000
     47     -91.8430      1.00000
     48     -69.0740      1.00000
     49     -69.0296      1.00000
     50     -68.9852      1.00000
     51     -66.5975      1.00000
     52     -66.5917      1.00000
     53     -66.5876      1.00000
     54     -66.5834      1.00000
     55     -66.5798      1.00000
     56     -66.5751      1.00000
     57     -66.5741      1.00000
     58     -66.5709      1.00000
     59     -66.5485      1.00000
     60     -66.4653      1.00000
     61     -66.4574      1.00000
     62     -66.4409      1.00000
     63     -66.4371      1.00000
     64     -66.4305      1.00000
     65     -66.4113      1.00000
     66     -66.3879      1.00000
     67     -66.3609      1.00000
     68     -66.3328      1.00000
     69     -66.2423      1.00000
     70     -66.2171      1.00000
     71     -66.2112      1.00000
     72     -66.2008      1.00000
     73     -66.1856      1.00000
     74     -66.1533      1.00000
     75     -66.0768      1.00000
     76     -66.0564      1.00000
     77     -66.0152      1.00000
     78     -65.9740      1.00000
     79     -65.9548      1.00000
     80     -65.9378      1.00000
     81     -65.9338      1.00000
     82     -65.9162      1.00000
     83     -65.9109      1.00000
     84     -65.9092      1.00000
     85     -65.8776      1.00000
     86     -65.8720      1.00000
     87     -65.3875      1.00000
     88     -65.3838      1.00000
     89     -65.3442      1.00000
     90     -65.3432      1.00000
     91     -65.3000      1.00000
     92     -65.2955      1.00000
     93     -25.6799      1.00000
     94     -25.3626      1.00000
     95     -24.9673      1.00000
     96     -24.9604      1.00000
     97     -24.9418      1.00000
     98     -24.8911      1.00000
     99     -24.6892      1.00000
    100     -24.6410      1.00000
    101     -24.5462      1.00000
    102     -24.4921      1.00000
    103     -24.3373      1.00000
    104     -24.3127      1.00000
    105     -24.2013      1.00000
    106     -24.1775      1.00000
    107     -23.9249      1.00000
    108     -23.3552      1.00000
    109     -23.3118      1.00000
    110     -23.1738      1.00000
    111     -23.1189      1.00000
    112     -22.9536      1.00000
    113     -22.8868      1.00000
    114     -22.8617      1.00000
    115     -22.7199      1.00000
    116     -22.6505      1.00000
    117     -22.5903      1.00000
    118     -22.5494      1.00000
    119     -22.5054      1.00000
    120     -22.4363      1.00000
    121     -22.3870      1.00000
    122     -22.3436      1.00000
    123     -22.2779      1.00000
    124     -22.2547      1.00000
    125     -22.2514      1.00000
    126     -22.2344      1.00000
    127     -22.2260      1.00000
    128     -22.1809      1.00000
    129     -22.1558      1.00000
    130     -22.1263      1.00000
    131     -22.0272      1.00000
    132     -21.9974      1.00000
    133     -21.9881      1.00000
    134     -21.9826      1.00000
    135     -21.9747      1.00000
    136     -21.9743      1.00000
    137     -21.9560      1.00000
    138     -21.9417      1.00000
    139     -21.9117      1.00000
    140     -21.9055      1.00000
    141     -21.8894      1.00000
    142     -21.8627      1.00000
    143     -21.8444      1.00000
    144     -21.8146      1.00000
    145     -21.8068      1.00000
    146     -21.7650      1.00000
    147     -21.7582      1.00000
    148     -21.7452      1.00000
    149     -21.7241      1.00000
    150     -21.7046      1.00000
    151     -21.6730      1.00000
    152     -21.6607      1.00000
    153     -21.2627      1.00000
    154     -20.7404      1.00000
    155     -20.6059      1.00000
    156     -20.5495      1.00000
    157     -20.4417      1.00000
    158     -20.3551      1.00000
    159     -20.0358      1.00000
    160     -19.9866      1.00000
    161     -19.8129      1.00000
    162     -19.7579      1.00000
    163     -19.7090      1.00000
    164     -19.5446      1.00000
    165     -14.1153      1.00000
    166     -13.2880      1.00000
    167     -13.2521      1.00000
    168     -13.1606      1.00000
    169     -13.0336      1.00000
    170     -12.6086      1.00000
    171     -12.1900      1.00000
    172     -12.1354      1.00000
    173     -12.0861      1.00000
    174     -12.0308      1.00000
    175     -11.8240      1.00000
    176     -11.8101      1.00000
    177     -11.7779      1.00000
    178     -11.5193      1.00000
    179     -11.3996      1.00000
    180     -10.8364      1.00000
    181     -10.8236      1.00000
    182     -10.7834      1.00000
    183     -10.7047      1.00000
    184     -10.4853      1.00000
    185     -10.3121      1.00000
    186     -10.2603      1.00000
    187     -10.2196      1.00000
    188     -10.1589      1.00000
    189     -10.0319      1.00000
    190      -9.9994      1.00000
    191      -9.9572      1.00000
    192      -9.8716      1.00000
    193      -9.7865      1.00000
    194      -9.7733      1.00000
    195      -9.7093      1.00000
    196      -9.5708      1.00000
    197      -9.5407      1.00000
    198      -9.5127      1.00000
    199      -9.4095      1.00000
    200      -9.3639      1.00000
    201      -9.3252      1.00000
    202      -9.2609      1.00000
    203      -9.1625      1.00000
    204      -9.1429      1.00000
    205      -9.0790      1.00000
    206      -9.0394      1.00000
    207      -9.0020      1.00000
    208      -8.9218      1.00000
    209      -8.9134      1.00000
    210      -8.8862      1.00000
    211      -8.8526      1.00000
    212      -8.8463      1.00000
    213      -8.8308      1.00000
    214      -8.7945      1.00000
    215      -8.7269      1.00000
    216      -8.6696      1.00000
    217      -8.5889      1.00000
    218      -8.5443      1.00000
    219      -8.5091      1.00000
    220      -8.4598      1.00000
    221      -8.4373      1.00000
    222      -8.4083      1.00000
    223      -8.2879      1.00000
    224      -8.2283      1.00000
    225      -7.9691      1.00000
    226      -7.9431      1.00000
    227      -7.6110      1.00000
    228      -7.5880      1.00000
    229      -7.4208      1.00000
    230      -7.3710      1.00000
    231      -7.3613      1.00000
    232      -7.3106      1.00000
    233      -7.1530      1.00000
    234      -7.1372      1.00000
    235      -7.0679      1.00000
    236      -7.0372      1.00000
    237      -7.0024      1.00000
    238      -6.9575      1.00000
    239      -6.8487      1.00000
    240      -6.8199      1.00000
    241      -6.7620      1.00000
    242      -6.7132      1.00000
    243      -6.6654      1.00000
    244      -6.6325      1.00000
    245      -6.6109      1.00000
    246      -6.5703      1.00000
    247      -6.5511      1.00000
    248      -6.5312      1.00000
    249      -6.5146      1.00000
    250      -6.4903      1.00000
    251      -6.4838      1.00000
    252      -6.4667      1.00000
    253      -6.4270      1.00000
    254      -6.4017      1.00000
    255      -6.3833      1.00000
    256      -6.3684      1.00000
    257      -6.3644      1.00000
    258      -6.3146      1.00000
    259      -6.2917      1.00000
    260      -6.2864      1.00000
    261      -6.2580      1.00000
    262      -6.1791      1.00000
    263      -6.1437      1.00000
    264      -6.1034      1.00000
    265      -6.0889      1.00000
    266      -5.9762      1.00000
    267      -5.9241      1.00000
    268      -5.8924      1.00000
    269      -5.8675      1.00000
    270      -5.8543      1.00000
    271      -5.8485      1.00000
    272      -5.8275      1.00000
    273      -5.8042      1.00000
    274      -5.7912      1.00000
    275      -5.7472      1.00000
    276      -5.7146      1.00000
    277      -5.7032      1.00000
    278      -5.5863      1.00000
    279      -5.5212      1.00000
    280      -5.4911      1.00000
    281      -5.4710      1.00000
    282      -5.4522      1.00000
    283      -5.4367      1.00000
    284      -5.4096      1.00000
    285      -5.3971      1.00000
    286      -5.3580      1.00000
    287      -5.3539      1.00000
    288      -5.3390      1.00000
    289      -5.3282      1.00000
    290      -5.2943      1.00000
    291      -5.2772      1.00000
    292      -5.2557      1.00000
    293      -5.2397      1.00000
    294      -5.1920      1.00000
    295      -5.1590      1.00000
    296      -5.1524      1.00000
    297      -5.1425      1.00000
    298      -5.1277      1.00000
    299      -5.1170      1.00000
    300      -5.1132      1.00000
    301      -5.0997      1.00000
    302      -5.0882      1.00000
    303      -5.0692      1.00000
    304      -5.0400      1.00000
    305      -5.0189      1.00000
    306      -5.0048      1.00000
    307      -4.9657      1.00000
    308      -4.9593      1.00000
    309      -4.9166      1.00000
    310      -4.8734      1.00000
    311      -4.8620      1.00000
    312      -4.7855      1.00000
    313      -4.7687      1.00000
    314      -4.7099      1.00000
    315      -4.6666      1.00000
    316      -4.6477      1.00000
    317      -4.6257      1.00000
    318      -4.5839      1.00000
    319      -4.5365      1.00000
    320      -4.5166      1.00000
    321      -4.5027      1.00000
    322      -4.4776      1.00000
    323      -4.3987      1.00000
    324      -4.3504      1.00000
    325      -4.3433      1.00000
    326      -4.3009      1.00000
    327      -4.2958      1.00000
    328      -4.2804      1.00000
    329      -4.2236      1.00000
    330      -4.2139      1.00000
    331      -4.1862      1.00000
    332      -4.1669      1.00000
    333      -4.1279      1.00000
    334      -4.1032      1.00000
    335      -4.0843      1.00000
    336      -4.0607      1.00000
    337      -4.0479      1.00000
    338      -4.0365      1.00000
    339      -4.0259      1.00000
    340      -4.0081      1.00000
    341      -3.9998      1.00000
    342      -3.9524      1.00000
    343      -3.9238      1.00000
    344      -3.9062      1.00000
    345      -3.8755      1.00000
    346      -3.8533      1.00000
    347      -3.8469      1.00000
    348      -3.8245      1.00000
    349      -3.8043      1.00000
    350      -3.7970      1.00000
    351      -3.7815      1.00000
    352      -3.7389      1.00000
    353      -3.6720      1.00000
    354      -3.6545      1.00000
    355      -3.6217      1.00000
    356      -3.5982      1.00000
    357      -3.5571      1.00000
    358      -3.5377      1.00000
    359      -3.5080      1.00000
    360      -3.4896      1.00000
    361      -3.4516      1.00000
    362      -3.4034      1.00000
    363      -3.3772      1.00000
    364      -3.3686      1.00000
    365      -3.3664      1.00000
    366      -3.3182      1.00000
    367      -3.3011      1.00000
    368      -3.2540      1.00000
    369      -3.2370      1.00000
    370      -3.1900      1.00000
    371      -3.0147      1.00000
    372      -2.9232      1.00000
    373      -2.8661      1.00000
    374      -2.7693      1.00000
    375      -2.6607      1.00000
    376      -2.6228      1.00000
    377      -2.5941      1.00000
    378      -2.5267      1.00000
    379      -2.2067      1.00000
    380      -2.1285      1.00000
    381       0.3508      1.00000
    382       0.3967      1.00000
    383       0.4060      1.00000
    384       0.4523      1.00000
    385       0.6524      1.00000
    386       2.7125      0.00000
    387       3.4531      0.00000
    388       4.0432      0.00000
    389       4.1484      0.00000
    390       4.5601      0.00000
    391       4.6407      0.00000
    392       4.7103      0.00000
    393       4.7550      0.00000
    394       4.8876      0.00000
    395       5.0987      0.00000
    396       5.1754      0.00000
    397       5.2586      0.00000
    398       5.2878      0.00000
    399       5.3393      0.00000
    400       5.4158      0.00000
    401       5.4830      0.00000
    402       5.4985      0.00000
    403       5.5691      0.00000
    404       5.5885      0.00000
    405       5.6333      0.00000
    406       5.7032      0.00000
    407       5.9542      0.00000
    408       6.0375      0.00000
    409       6.1082      0.00000
    410       6.1758      0.00000
    411       6.1890      0.00000
    412       6.2361      0.00000
    413       6.2825      0.00000
    414       6.3267      0.00000
    415       6.3744      0.00000
    416       6.4247      0.00000
    417       6.4774      0.00000
    418       6.4837      0.00000
    419       6.5466      0.00000
    420       6.5668      0.00000
    421       6.5958      0.00000
    422       6.6113      0.00000
    423       6.6743      0.00000
    424       6.7109      0.00000
    425       6.7634      0.00000
    426       6.7803      0.00000
    427       6.8028      0.00000
    428       6.8328      0.00000
    429       6.8421      0.00000
    430       6.8694      0.00000
    431       6.8977      0.00000
    432       6.9277      0.00000
    433       6.9322      0.00000
    434       6.9414      0.00000
    435       6.9687      0.00000
    436       6.9878      0.00000
    437       7.0090      0.00000
    438       7.0424      0.00000
    439       7.0763      0.00000
    440       7.1017      0.00000
    441       7.1377      0.00000
    442       7.1587      0.00000
    443       7.1956      0.00000
    444       7.2175      0.00000
    445       7.2787      0.00000
    446       7.2859      0.00000
    447       7.3111      0.00000
    448       7.3562      0.00000
    449       7.3590      0.00000
    450       7.3861      0.00000
    451       7.4125      0.00000
    452       7.4432      0.00000
    453       7.4929      0.00000
    454       7.5062      0.00000
    455       7.5257      0.00000
    456       7.5482      0.00000
    457       7.5924      0.00000
    458       7.6283      0.00000
    459       7.6349      0.00000
    460       7.6438      0.00000
    461       7.6686      0.00000
    462       7.7177      0.00000
    463       7.7266      0.00000
    464       7.7383      0.00000
    465       7.7881      0.00000
    466       7.7938      0.00000
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    468       7.8473      0.00000
    469       7.8604      0.00000
    470       7.9344      0.00000
    471       7.9488      0.00000
    472       7.9592      0.00000
    473       8.0012      0.00000
    474       8.0365      0.00000
    475       8.0644      0.00000
    476       8.0995      0.00000
    477       8.1081      0.00000
    478       8.1311      0.00000
    479       8.1562      0.00000
    480       8.2136      0.00000
    481       8.2525      0.00000
    482       8.2665      0.00000
    483       8.2695      0.00000
    484       8.2963      0.00000
    485       8.3574      0.00000
    486       8.3983      0.00000
    487       8.4072      0.00000
    488       8.4399      0.00000
    489       8.4847      0.00000
    490       8.5420      0.00000
    491       8.5624      0.00000
    492       8.5941      0.00000
    493       8.6087      0.00000
    494       8.6586      0.00000
    495       8.6683      0.00000
    496       8.7307      0.00000
    497       8.7420      0.00000
    498       8.7548      0.00000
    499       8.7745      0.00000
    500       8.8288      0.00000
    501       8.8376      0.00000
    502       8.8720      0.00000
    503       8.8889      0.00000
    504       8.9029      0.00000
    505       8.9232      0.00000
    506       8.9532      0.00000
    507       8.9892      0.00000
    508       9.0085      0.00000
    509       9.0348      0.00000
    510       9.1324      0.00000
    511       9.1519      0.00000
    512       9.2086      0.00000
    513       9.2432      0.00000
    514       9.2571      0.00000
    515       9.2708      0.00000
    516       9.2857      0.00000
    517       9.3371      0.00000
    518       9.3643      0.00000
    519       9.4175      0.00000
    520       9.4642      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
-79.958  15.920 -16.219  -0.014   0.012  -0.002  -0.013   0.011
 15.920   3.732  -6.564   0.009  -0.001  -0.006   0.009  -0.001
-16.219  -6.564  15.482  -0.011   0.002   0.008  -0.003   0.002
 -0.014   0.009  -0.011 -72.755  -0.012  -0.004 -63.440  -0.010
  0.012  -0.001   0.002  -0.012 -72.789  -0.009  -0.010 -63.469
 -0.002  -0.006   0.008  -0.004  -0.009 -72.764  -0.004  -0.008
 -0.013   0.009  -0.003 -63.440  -0.010  -0.004 -55.370  -0.008
  0.011  -0.001   0.002  -0.010 -63.469  -0.008  -0.008 -55.396
 -0.002  -0.006   0.005  -0.004  -0.008 -63.447  -0.004  -0.006
 -0.038  -0.013   0.048   8.861  -0.006  -0.001   5.247  -0.005
  0.004  -0.002   0.006  -0.006   8.856  -0.007  -0.005   5.249
  0.023   0.013  -0.029  -0.001  -0.007   8.860   0.007  -0.007
 -0.008  -0.002  -0.044   0.004   0.001  -0.020   0.000   0.001
 -0.013   0.002  -0.003   0.008  -0.019   0.001   0.007  -0.016
 -0.020  -0.001  -0.025   0.011   0.011   0.000   0.008   0.010
 -0.010   0.003  -0.004   0.001   0.005   0.008   0.001   0.005
 -0.004   0.001   0.012   0.018  -0.000   0.001   0.016  -0.000
 -0.020  -0.011   0.082  -0.018  -0.000   0.037  -0.015  -0.000
  0.011  -0.002   0.002  -0.006   0.016  -0.000  -0.005   0.017
 -0.000  -0.007   0.049  -0.018  -0.007   0.014  -0.016  -0.006
  0.011  -0.002  -0.002  -0.000  -0.000  -0.006  -0.000  -0.003
  0.010   0.002  -0.023  -0.010  -0.000  -0.007  -0.013  -0.000
  0.033   0.035  -0.013   0.032  -0.000  -0.051   0.032  -0.000
 -0.009   0.001  -0.002   0.002  -0.017  -0.000   0.002  -0.015
  0.013   0.022  -0.010   0.025   0.002  -0.028   0.024   0.001
 -0.012  -0.001  -0.001  -0.000   0.001   0.003  -0.000   0.000
 -0.012  -0.009   0.002   0.009   0.000   0.018   0.007   0.000
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.005  -0.000
  0.000   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.008   0.001  -0.022  -0.002   0.000  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.000   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.009   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.012  -0.000   0.033   0.001  -0.022   0.026   0.001
 -0.001  -0.000  -0.000   0.004   0.017   0.005   0.003   0.017
  0.004   0.006   0.001   0.001   0.006   0.017   0.004   0.005
 -0.002  -0.001   0.000  -0.003   0.023  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.004  -0.008   0.013   0.003
  0.001   0.001   0.000  -0.003  -0.001   0.000  -0.002  -0.002
 -0.001  -0.003  -0.002  -0.006  -0.001  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.926  15.881 -16.217   0.001   0.012  -0.021   0.002   0.011
 15.881   3.754  -6.501   0.001  -0.001   0.005  -0.000  -0.001
-16.217  -6.501  15.862   0.028   0.002  -0.035   0.017   0.002
  0.001   0.001   0.028 -72.653  -0.004   0.015 -63.356  -0.003
  0.012  -0.001   0.002  -0.004 -72.677  -0.002  -0.003 -63.385
 -0.021   0.005  -0.035   0.015  -0.002 -72.673   0.002  -0.002
  0.002  -0.000   0.017 -63.356  -0.003   0.002 -55.298  -0.003
  0.011  -0.001   0.002  -0.003 -63.385  -0.002  -0.003 -55.329
 -0.020   0.006  -0.020   0.002  -0.002 -63.367  -0.006  -0.002
  0.007   0.001  -0.033   8.881  -0.000   0.110   5.267   0.000
  0.003  -0.002   0.009  -0.000   8.952   0.001   0.000   5.349
 -0.030  -0.005   0.049   0.110   0.001   8.820   0.121   0.001
  0.008  -0.057   0.067  -0.013   0.000   0.001  -0.009   0.000
 -0.004  -0.000   0.001   0.009  -0.021   0.000   0.008  -0.020
 -0.014  -0.031   0.037   0.002   0.011   0.013   0.002   0.010
 -0.002  -0.000   0.003   0.000   0.007   0.008   0.000   0.010
 -0.009   0.016  -0.017   0.024  -0.000  -0.003   0.024  -0.001
 -0.092   0.029   0.126   0.015   0.001  -0.001   0.013   0.000
  0.003  -0.000  -0.000  -0.006   0.012   0.001  -0.005   0.009
 -0.039   0.015   0.074  -0.000  -0.005  -0.010  -0.001  -0.004
  0.002   0.000  -0.002   0.001   0.004  -0.007   0.000   0.006
  0.031  -0.008  -0.036  -0.013  -0.000   0.006  -0.010   0.000
  0.168   0.071  -0.035  -0.041  -0.001   0.029  -0.040  -0.001
 -0.001   0.001   0.000   0.002   0.016  -0.001   0.001   0.017
  0.088   0.043  -0.023  -0.015  -0.001   0.022  -0.015  -0.002
  0.000  -0.000  -0.001  -0.001  -0.033   0.004  -0.001  -0.034
 -0.048  -0.019   0.008  -0.014   0.001  -0.030  -0.015   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.001
  0.001   0.000  -0.002  -0.000  -0.018   0.000  -0.000  -0.013
 -0.002  -0.001  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.000  -0.017   0.001   0.001  -0.012
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.014  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.002   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.022  -0.000
 -0.008   0.002  -0.008  -0.060  -0.002   0.084  -0.061  -0.002
 -0.001  -0.001  -0.000   0.001   0.007  -0.000   0.001   0.018
  0.004  -0.002   0.003   0.044   0.003  -0.042   0.048   0.003
 -0.002  -0.002  -0.000  -0.002   0.016  -0.004  -0.002   0.023
 -0.010  -0.002  -0.006  -0.042   0.000   0.061  -0.044   0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.001   0.003  -0.002  -0.036   0.002   0.037  -0.048   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.122  -0.001   0.116   0.011  -0.015  -0.124  -0.012   0.016   0.005   0.000  -0.002   0.260   0.004   0.164  -0.003
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.116  -0.002   2.354  -0.008  -0.403  -0.394   0.009   0.431   0.012  -0.000  -0.011  -0.052   0.010  -0.036   0.003
 -0.000   0.011   0.000  -0.008   2.030   0.011   0.009  -0.049  -0.011  -0.000   0.003   0.000   0.011  -0.013   0.030   0.075
 -0.001  -0.015   0.002  -0.403   0.011   2.546   0.431  -0.011  -0.598  -0.011   0.000   0.016   0.112   0.004   0.073   0.002
  0.000  -0.124   0.002  -0.394   0.009   0.431   0.440  -0.009  -0.459  -0.012   0.000   0.012   0.056  -0.011   0.040  -0.003
  0.000  -0.012  -0.000   0.009  -0.049  -0.011  -0.009   0.074   0.012   0.000  -0.002  -0.000  -0.012   0.015  -0.033  -0.082
  0.001   0.016  -0.002   0.431  -0.011  -0.598  -0.459   0.012   0.659   0.012  -0.000  -0.017  -0.122  -0.004  -0.079  -0.002
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.012   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.016   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002   0.000
  0.001   0.260  -0.000  -0.052   0.011   0.112   0.056  -0.012  -0.122  -0.002   0.000   0.003   1.911  -0.002  -0.053  -0.006
  0.000   0.004  -0.000   0.010  -0.013   0.004  -0.011   0.015  -0.004   0.000  -0.001   0.000  -0.002   2.005  -0.000  -0.002
  0.000   0.164  -0.000  -0.036   0.030   0.073   0.040  -0.033  -0.079  -0.001   0.001   0.002  -0.053  -0.000   1.967  -0.005
 -0.000  -0.003   0.000   0.003   0.075   0.002  -0.003  -0.082  -0.002   0.000   0.003   0.000  -0.006  -0.002  -0.005   1.998
 -0.000  -0.066   0.000   0.034  -0.007  -0.025  -0.037   0.008   0.027   0.002  -0.000  -0.000   0.022  -0.000   0.012   0.000
  0.001  -0.019  -0.000   0.041  -0.001  -0.051  -0.045   0.001   0.055   0.001  -0.000  -0.001  -0.008   0.000   0.002   0.001
 -0.000   0.000  -0.000   0.001  -0.003  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.012  -0.000   0.001
  0.001  -0.011  -0.000   0.023   0.000  -0.031  -0.025  -0.000   0.033   0.001   0.000  -0.001   0.002  -0.000  -0.008   0.001
 -0.000   0.003  -0.000   0.000   0.004   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.006   0.001   0.021   0.007  -0.001  -0.024  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.008  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003   0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.001   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.000  -0.020   0.000   0.031   0.017  -0.001  -0.026  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.000   0.000  -0.003  -0.001  -0.000   0.000   0.000  -0.000  -0.004   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.013  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.001   0.005   0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002
 -0.001   0.000   0.000  -0.013  -0.000   0.019   0.012  -0.000  -0.016  -0.000   0.000   0.000  -0.001  -0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.000   0.001   0.000  -0.016   0.000   0.005   0.010  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.637  -0.001   0.320  -0.014  -0.323  -0.349   0.015   0.352   0.010  -0.000  -0.010  -0.242  -0.005  -0.137  -0.011
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.320  -0.001   0.144  -0.003  -0.137  -0.158   0.004   0.156   0.004  -0.000  -0.004  -0.114  -0.002  -0.065  -0.005
 -0.000  -0.014   0.000  -0.003   0.007   0.004   0.004  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.044  -0.005  -0.037
 -0.001  -0.323   0.001  -0.137   0.004   0.152   0.156  -0.004  -0.171  -0.004   0.000   0.004   0.125   0.002   0.073   0.002
 -0.000  -0.349   0.001  -0.158   0.004   0.156   0.174  -0.004  -0.177  -0.005   0.000   0.005   0.124   0.002   0.070   0.005
  0.000   0.015  -0.000   0.004  -0.004  -0.004  -0.004   0.000   0.004   0.000   0.000  -0.000   0.002  -0.047   0.005   0.041
  0.001   0.352  -0.001   0.156  -0.004  -0.171  -0.177   0.004   0.192   0.005  -0.000  -0.006  -0.136  -0.002  -0.080  -0.002
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.242   0.002  -0.114  -0.002   0.125   0.124   0.002  -0.136  -0.004  -0.000   0.005   0.074   0.002   0.045   0.003
 -0.000  -0.005   0.000  -0.002   0.044   0.002   0.002  -0.047  -0.002  -0.000   0.002   0.000   0.002  -0.004   0.001   0.000
 -0.000  -0.137   0.001  -0.065  -0.005   0.073   0.070   0.005  -0.080  -0.002  -0.000   0.003   0.045   0.001   0.023   0.002
 -0.000  -0.011   0.000  -0.005  -0.037   0.002   0.005   0.041  -0.002  -0.000  -0.002   0.000   0.003   0.000   0.002  -0.003
  0.000   0.063  -0.000  -0.023  -0.001  -0.068   0.025   0.001   0.074  -0.001  -0.000  -0.003  -0.019  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.009  -0.008   0.000   0.009   0.000  -0.000  -0.000  -0.002  -0.000  -0.002  -0.001
 -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   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004  -0.000  -0.005  -0.004   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.005  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.001  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.003   0.000  -0.005  -0.000
  0.000  -0.000  -0.000   0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002  -0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.000   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      0.0089: real time      0.0089
    FORNL :  cpu time      0.2750: real time      0.2757
    STRESS:  cpu time      2.8814: real time      2.8896
    FORCOR:  cpu time      0.4281: real time      0.4295
    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   961.25096   961.25096   961.25096
  Ewald    -222.39198 -1811.21757 -1798.72160   942.47164  1072.62156   792.70096
  Hartree 22866.23401 21377.81774 21370.23964   948.20866   992.28349   712.75050
  E(xc)   -4581.05740 -4581.12985 -4580.42879     0.31272    -0.22717     0.25100
  Local  -37993.02670-34921.30397-34932.31815 -1899.24827 -2060.08145 -1503.80157
  n-local   423.88545   430.01737   417.60375    -1.73791     9.99813     2.31901
  augment  3759.44874  3760.74425  3762.88083     2.40821    -0.55425     0.42536
  Kinetic 14786.33850 14784.73717 14800.06531     7.55931   -14.09285    -4.76731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.68159     0.91611     0.57196    -0.02564    -0.05253    -0.12205
  in kB       0.45858     0.61637     0.38482    -0.01725    -0.03535    -0.08211
  external pressure =        0.49 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.31
      direct lattice vectors                 reciprocal lattice vectors
    13.702271405  0.063361481  0.033664420     0.072787815  0.041917048 -0.000425603
    -6.800752007 11.809764274  0.043641320    -0.000389391  0.084453166 -0.000461325
     0.039544369  0.080356370 14.677174920    -0.000165793 -0.000347258  0.068135351

  length of vectors
    13.702459255 13.628010296 14.677448162     0.083995751  0.084455323  0.068136437


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.593E+03 -.445E+03   0.106E+04 -.600E+03 0.445E+03   -.310E+01 0.636E+01 -.829E-01
   -.990E+02 0.194E+03 -.255E+03   0.102E+03 -.190E+03 0.255E+03   -.253E+01 -.477E+01 -.339E+00
   -.252E+03 0.178E+03 -.992E+02   0.257E+03 -.170E+03 0.101E+03   -.516E+01 -.819E+01 -.222E+01
   0.247E+03 -.164E+03 0.152E+03   -.252E+03 0.156E+03 -.154E+03   0.531E+01 0.813E+01 0.216E+01
   0.210E+03 -.144E+03 0.234E+03   -.213E+03 0.138E+03 -.234E+03   0.346E+01 0.567E+01 0.391E+00
   0.202E+03 -.162E+03 0.243E+03   -.205E+03 0.155E+03 -.241E+03   0.303E+01 0.760E+01 -.158E+01
   0.308E+03 -.890E+02 0.260E+03   -.311E+03 0.831E+02 -.257E+03   0.303E+01 0.588E+01 -.229E+01
   -.428E+02 -.303E+02 -.406E+03   0.444E+02 0.368E+02 0.407E+03   -.161E+01 -.644E+01 -.115E+01
   -.293E+03 0.165E+03 -.170E+03   0.296E+03 -.157E+03 0.168E+03   -.268E+01 -.781E+01 0.167E+01
   -.199E+03 -.129E+03 0.831E+02   0.198E+03 0.128E+03 -.822E+02   0.656E+00 0.157E+01 -.856E+00
   0.278E+03 -.458E+02 0.114E+03   -.277E+03 0.457E+02 -.113E+03   -.358E+00 0.993E-01 -.701E+00
   -.483E+02 0.115E+03 0.221E+02   0.453E+02 -.118E+03 -.247E+02   0.299E+01 0.240E+01 0.262E+01
   -.294E+03 0.349E+02 -.155E+03   0.294E+03 -.346E+02 0.154E+03   0.231E+00 -.291E+00 0.881E+00
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 -----------------------------------------------------------------------------------------------
   -.851E+01 0.370E+01 -.470E+01   -.125E-11 -.114E-11 0.104E-11   0.854E+01 -.408E+01 0.515E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.50023      6.56161      9.84800        -0.001441     -0.060370      0.082437
      1.55314      5.22940     11.35870        -0.005828     -0.002166      0.005894
      8.42726      1.29545      6.44251        -0.009918     -0.003593     -0.006995
     -1.49169     10.67602      8.28751        -0.000277      0.009943      0.004049
      5.38906      6.71378      3.33096        -0.001246      0.005156     -0.002004
     -2.99908      8.00564      8.17355         0.010947     -0.012429     -0.002391
      3.74810      4.06881      3.39590         0.005160      0.005099     -0.011510
      3.19319      7.88841     11.31043        -0.018639      0.005265     -0.001180
      9.93977      3.95545      6.56868         0.018495      0.006381      0.016021
     -3.63762     11.86964     13.18964        -0.007651     -0.008006      0.004018
     -1.50456      2.76507     13.08950         0.007039     -0.003634      0.001997
      5.37947      9.18536     13.22125        -0.000428     -0.006243      0.003839
      8.44032      9.18811      1.64984        -0.001630     -0.012138     -0.000701
      1.56536      2.76896      1.50140        -0.000844      0.004829      0.005266
     10.57352      0.08401      1.54903        -0.005430      0.009186     -0.001099
     -1.49690      5.27794      8.21974         0.007091     -0.003579      0.000569
      3.14967      7.86569      8.24875         0.001011      0.016104      0.023733
      9.96398      3.91606      3.40932         0.003743     -0.007463      0.009698
      5.28421      1.31930      3.42184        -0.008466     -0.003154      0.000228
      1.65609     10.63921     11.28958         0.000969     -0.010666      0.001503
     -3.02654      8.03554     11.32194        -0.006206      0.005165     -0.016251
      8.43455      6.68495      6.52383        -0.002521      0.009295      0.014898
      3.79822      4.09943      6.44100        -0.004376      0.012217     -0.016781
     -1.50268      2.69465      1.60538         0.020110     -0.015394     -0.014253
     -1.42763     10.73314     11.41180         0.032000      0.014256     -0.003119
     -1.46247      5.30445     11.42529         0.022397     -0.036806     -0.032734
      5.36105      1.31742      6.51623         0.032112     -0.054256     -0.005765
      5.38189      9.16023      1.66841         0.008924     -0.031707     -0.011487
      5.39397      6.80122      6.42463         0.002827      0.025221      0.014324
     -3.68536     11.80189      1.58090         0.015321      0.006464      0.007279
      1.54173      5.16815      8.27000        -0.069546      0.005748      0.011558
      1.57738     10.66204      8.21584        -0.005840     -0.002865     -0.013934
      8.36545      1.22355      3.31388        -0.006204     -0.017909      0.000763
      8.43969      9.25757     13.12962        -0.027867      0.016427      0.000634
      8.40970      6.65009      3.30404        -0.010935      0.026459     -0.004683
     10.63006      0.14950     13.15247        -0.001598      0.006994     -0.001105
      1.55370      2.79161     13.04732        -0.026531      0.024120     -0.012054
     11.71679      1.32878      1.93063         0.014242      0.011146      0.013522
     -1.87616      9.32425     11.71937         0.030805      0.041741     -0.004241
      0.03565      5.50408     11.88781        -0.014989     -0.000411      0.009454
     -1.80077      6.94963      8.00973         0.019023      0.000024      0.007732
      1.92483      6.63464      8.10405        -0.032946     -0.016853      0.009997
      6.86202      1.54664      6.86352        -0.023261     -0.000944      0.011890
      4.90812     10.87968     13.17477        -0.003667      0.041110      0.024602
      6.78787      9.49385      2.14913        -0.035997     -0.000459      0.011339
     -4.78491     10.62680     12.81003        -0.018795     -0.008873     -0.018964
      8.81950      2.62801      2.99182        -0.017011     -0.035464     -0.012989
      5.02055      5.34212      6.61589         0.017141      0.028237      0.009636
      4.92864      2.97138      3.36695         0.006595      0.015888     -0.001134
      2.01940      8.98086     11.24944        -0.011519     -0.013861     -0.016091
      0.07876     10.41610      7.87429         0.029395     -0.004092     -0.016119
      8.74551      5.01450      6.73798        -0.002172     -0.009906      0.001390
      0.14417      2.45955     12.57197         0.017237      0.004563     -0.009438
      2.04625      1.08013      1.55625         0.010299     -0.031043     -0.005254
      6.91768      6.46379      2.81883        -0.011415      0.001234     -0.008511
     11.32498      3.77607      2.34358         0.020299     -0.000941     -0.018526
     -2.28766     11.77493     12.09510         0.030536     -0.008296     -0.029473
     -2.05275      4.17889     12.25624         0.000459      0.026477     -0.013720
     11.16692      4.20743      7.54333         0.026126      0.012107      0.016372
      4.33959      7.74333      6.99058         0.009454     -0.007681      0.006679
      4.84894      0.26177      7.52596         0.005515      0.023950     -0.015126
      4.30189      8.17951     12.40064        -0.029484      0.015588      0.007783
      4.80286      8.02773      2.56219        -0.005100      0.022992     -0.000852
      4.26529      0.30181      2.47829        -0.031919     -0.008789     -0.022516
     -4.21618      7.75325      7.18667         0.008397      0.003721     -0.005012
      2.12902      3.92363     12.14395         0.009149     -0.019474      0.008872
      2.61819      3.80096      2.31164         0.013002      0.003343     -0.002928
      2.68077     11.62065     12.26091         0.044651      0.000073      0.027100
      9.00758      7.78492      2.48743        -0.002539     -0.022205      0.006333
      2.08773     11.69748      7.18706        -0.000232     -0.034628      0.005503
      2.57660      4.24284      7.66952        -0.030879      0.014456      0.024880
     -4.37518      8.18176     12.40030        -0.023589      0.009322      0.018725
      9.22942      0.17192      2.64758        -0.026205      0.003227      0.030465
     -0.07077      2.83341      2.08896        -0.014951      0.000060      0.006383
      0.01789     10.94691     11.79691        -0.034521      0.006713      0.003271
     -2.17577      6.58565     11.76432         0.029666     -0.037974     -0.006739
      0.16707      4.91119      7.71540         0.013533     -0.001025      0.004738
      2.33503      9.39311      7.97189        -0.009700      0.015859     -0.009328
      4.61267      2.58114      6.78579         0.022463     -0.037039     -0.003133
      7.01166      9.11361     12.62848         0.023399      0.001056     -0.008666
      4.46487     10.34017      1.87226         0.020872     -0.039034     -0.012168
      2.46884      1.61050     12.84059        -0.020463      0.031089      0.002025
      9.12462      5.37069      2.95595        -0.024462      0.031440     -0.002155
      6.76440      7.10075      6.96967        -0.020689      0.011044      0.013841
      6.92547      0.99538      2.92630         0.044237     -0.004095     -0.003998
     -2.37521      9.49970      7.76606         0.004092      0.015382     -0.006382
      2.48965      6.45449     11.66727         0.005195      0.019037      0.003041
      4.45605      5.50005      2.99302        -0.004953     -0.003015     -0.015877
     11.23010      1.46872     12.68120        -0.016106     -0.038991     -0.004955
     -4.30258     10.48867      2.04348         0.029880      0.046047      0.006314
      9.31996      2.46011      6.97325         0.004756     -0.015083      0.016408
     -1.58450      2.96215      0.10446        -0.000225     -0.008940      0.015801
     -1.56430     11.00170      9.87110         0.009826      0.019743      0.009884
     -1.46078      4.94989      9.96498         0.011654     -0.008715      0.020406
      3.86995      7.78441      9.82132         0.023454     -0.017049     -0.017366
      5.22963      0.76560      5.11818         0.013879     -0.012362      0.011785
      5.37788      8.65672      0.24224         0.015108     -0.020236      0.038176
     -3.13021     11.65199      0.15604         0.002633     -0.011111      0.029084
     10.40292      3.82264      5.03596         0.006399     -0.016100      0.017670
      5.40931      7.12812      4.89367        -0.010713      0.015053     -0.002471
     -3.47348      8.14099      9.69971        -0.014998      0.011916     -0.017466
      1.52022      4.81753      9.79574        -0.009961     -0.013308     -0.024669
      3.14052      4.18341      4.87846        -0.011016      0.022611     -0.014678
     10.07662      0.30260     14.57687        -0.004340      0.021378     -0.029247
      8.50576      8.99001     14.63123        -0.003120      0.009929     -0.024402
      8.50000      0.97835      4.85836        -0.008708     -0.005560     -0.022905
      1.71021     11.23236      9.60597        -0.010750      0.011856     -0.018968
      1.55816      3.29446     14.47246        -0.008817      0.011615     -0.028737
      8.40419      6.98685      4.76721        -0.007881      0.010581     -0.026559
 -----------------------------------------------------------------------------------
    total drift:                                0.034257     -0.381514      0.445968


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96556799 eV

  energy  without entropy=    -1008.96556799  energy(sigma->0) =    -1008.96556799
 
 d Force = 0.9778711E-03[ 0.292E-03, 0.166E-02]  d Energy = 0.5575968E-03 0.420E-03
 d Force = 0.6871516E+01[ 0.687E+01, 0.688E+01]  d Ewald  = 0.6801796E+01 0.697E-01


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


    POTLOK:  cpu time      2.3898: real time      2.3962


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


 stress matrix after NEB project (eV)
      0.68159     -0.02258     -0.12205
     -0.02564      0.91611     -0.05565
     -0.12119     -0.05253      0.57196
  FORCES: max atom, RMS     0.102188    0.031433
  FORCE total and by dimension    0.328166    0.082437
  Stress total and by dimension    1.291343    0.916110
 Steepest descent step on ions:
 trial-energy change:   -0.000558  1 .order   -0.001034   -0.001711   -0.000358
  (g-gl).g = 0.171E-02      g.g   = 0.171E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.166E-02   g(Stress)= 0.471E-04 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.26464  (harmonic =   1.26464) maximal distance =0.00335237
 next E    = -1008.966092   (d E  =  -0.00108)


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


    WAVPRE:  cpu time      0.0201: real time      0.0203
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45237.23 KBytes
  max/ min on nodes  :       1539.22        989.75

    ORTHCH:  cpu time      0.1710: real time      0.1714
    POTLOK:  cpu time      2.4097: real time      2.4166
    EDDIAG:  cpu time      0.5210: real time      0.5222
     LOOP+:  cpu time   1089.9757: real time   1092.7442


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




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


    TRIAL :  cpu time      2.9813: real time      2.9898
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9889: real time      2.9974

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.1342329E-03  (-0.3836029E-02)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3517499 magnetization       0.0532911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.22421597
  Ewald energy   TEWEN  =     -3833.79434304
  -Hartree energ DENC   =    -65611.96733712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53673748
  PAW double counting   =     84558.18247055   -91992.35440894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.06960558
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96542907 eV

  energy without entropy =    -1008.96542907  energy(sigma->0) =    -1008.96542907


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




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


    TRIAL :  cpu time      3.3065: real time      3.3162
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3078: real time      3.3176

 eigenvalue-minimisations  :  3330
 total energy-change (2. order) :-0.8416660E-04  (-0.8416491E-04)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3517499 magnetization       0.0532911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.22421597
  Ewald energy   TEWEN  =     -3833.79434304
  -Hartree energ DENC   =    -65611.96733712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53673748
  PAW double counting   =     84558.18247055   -91992.35440894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.06968974
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96551324 eV

  energy without entropy =    -1008.96551324  energy(sigma->0) =    -1008.96551324


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




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


    TRIAL :  cpu time      2.2248: real time      2.2310
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2258: real time      2.2324

 eigenvalue-minimisations  :  1970
 total energy-change (2. order) :-0.7190902E-05  (-0.7191822E-05)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3517499 magnetization       0.0532911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.22421597
  Ewald energy   TEWEN  =     -3833.79434304
  -Hartree energ DENC   =    -65611.96733712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53673748
  PAW double counting   =     84558.18247055   -91992.35440894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.06969694
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96552043 eV

  energy without entropy =    -1008.96552043  energy(sigma->0) =    -1008.96552043


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




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


    TRIAL :  cpu time      2.0931: real time      2.0990
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.0943: real time      2.1005

 eigenvalue-minimisations  :  1730
 total energy-change (2. order) :-0.4979956E-06  (-0.4974921E-06)
 number of electron     771.0000064 magnetization       0.9999999
 augmentation part      164.3517499 magnetization       0.0532911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.22421597
  Ewald energy   TEWEN  =     -3833.79434304
  -Hartree energ DENC   =    -65611.96733712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53673748
  PAW double counting   =     84558.18247055   -91992.35440894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.06969743
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96552092 eV

  energy without entropy =    -1008.96552092  energy(sigma->0) =    -1008.96552092


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




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


    TRIAL :  cpu time      1.9062: real time      1.9117
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      2.0655: real time      2.0719

 eigenvalue-minimisations  :  1500
 total energy-change (2. order) :-0.1780863E-06  (-0.1783340E-06)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.3568054 magnetization       0.0535149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.22421597
  Ewald energy   TEWEN  =     -3833.79434304
  -Hartree energ DENC   =    -65611.96733712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53673748
  PAW double counting   =     84558.18247055   -91992.35440894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.06969761
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96552110 eV

  energy without entropy =    -1008.96552110  energy(sigma->0) =    -1008.96552110


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




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


    POTLOK:  cpu time      0.4855: real time      0.4868
    SETDIJ:  cpu time      1.8278: real time      1.8327
    TRIAL :  cpu time      1.9837: real time      1.9897
    CORREC:  cpu time      3.3799: real time      3.3898
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.8346: real time      7.8575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1123919E-03  (-0.3676576E-04)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.3582228 magnetization       0.0535492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.22421597
  Ewald energy   TEWEN  =     -3833.79434304
  -Hartree energ DENC   =    -65611.32449202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51077810
  PAW double counting   =     84554.47490314   -91988.82774989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.50556258
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96540871 eV

  energy without entropy =    -1008.96540871  energy(sigma->0) =    -1008.96540871


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




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


    POTLOK:  cpu time      0.4735: real time      0.4747
    SETDIJ:  cpu time      1.9534: real time      1.9588
    TRIAL :  cpu time      1.8954: real time      1.9011
    CORREC:  cpu time      2.8194: real time      2.8272
    CHARGE:  cpu time      0.1567: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.2997: real time      7.3203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3474375E-04  ( 0.1316758E-04)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.3573425 magnetization       0.0535591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.22421597
  Ewald energy   TEWEN  =     -3833.79434304
  -Hartree energ DENC   =    -65611.61531256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52183688
  PAW double counting   =     84554.82419503   -91989.31765326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.08522408
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96544345 eV

  energy without entropy =    -1008.96544345  energy(sigma->0) =    -1008.96544345


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




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


    POTLOK:  cpu time      0.4913: real time      0.4928
    SETDIJ:  cpu time      1.9531: real time      1.9585
    TRIAL :  cpu time      1.9008: real time      1.9062
    CORREC:  cpu time      3.3338: real time      3.3433
    CHARGE:  cpu time      0.1616: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time      7.8417: real time      7.8641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3042420E-04  (-0.1227004E-04)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.3564414 magnetization       0.0533350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.22421597
  Ewald energy   TEWEN  =     -3833.79434304
  -Hartree energ DENC   =    -65611.66789293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52191266
  PAW double counting   =     84555.02401462   -91989.46209039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.08813237
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96547388 eV

  energy without entropy =    -1008.96547388  energy(sigma->0) =    -1008.96547388


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




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


    POTLOK:  cpu time      0.5188: real time      0.5204
    SETDIJ:  cpu time      1.8768: real time      1.8818
    TRIAL :  cpu time      2.0142: real time      2.0202
    CORREC:  cpu time      3.2717: real time      3.2812
    CHARGE:  cpu time      0.1606: real time      0.1610
    --------------------------------------------
      LOOP:  cpu time      7.8434: real time      7.8658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1714905E-04  (-0.1543327E-04)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.3573922 magnetization       0.0533662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.22421597
  Ewald energy   TEWEN  =     -3833.79434304
  -Hartree energ DENC   =    -65611.55046878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51543859
  PAW double counting   =     84555.06316670   -91989.39809028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.30225179
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96549103 eV

  energy without entropy =    -1008.96549103  energy(sigma->0) =    -1008.96549103


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




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


    POTLOK:  cpu time      0.4675: real time      0.4688
    SETDIJ:  cpu time      1.9204: real time      1.9255
    TRIAL :  cpu time      1.9782: real time      1.9840
    CORREC:  cpu time      3.3577: real time      3.3675
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.8824: real time      7.9051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1407182E-04  (-0.1502818E-05)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.3576050 magnetization       0.0533855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.22421597
  Ewald energy   TEWEN  =     -3833.79434304
  -Hartree energ DENC   =    -65611.71616323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52179671
  PAW double counting   =     84555.26245215   -91989.68604653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.05425874
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96550510 eV

  energy without entropy =    -1008.96550510  energy(sigma->0) =    -1008.96550510


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




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


    POTLOK:  cpu time      0.4851: real time      0.4862
    SETDIJ:  cpu time      1.9009: real time      1.9061
    TRIAL :  cpu time      1.8964: real time      1.9021
    CORREC:  cpu time      3.3379: real time      3.3466
    EDDIAG:  cpu time      0.5197: real time      0.5209
    CHARGE:  cpu time      0.1539: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      8.2946: real time      8.3172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1729306E-05  (-0.6303888E-06)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.3577315 magnetization       0.0533855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.22421597
  Ewald energy   TEWEN  =     -3833.79434304
  -Hartree energ DENC   =    -65611.72473984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52207098
  PAW double counting   =     84555.29089231   -91989.72731437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.03313045
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96550683 eV

  energy without entropy =    -1008.96550683  energy(sigma->0) =    -1008.96550683


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


  average scaling for gradient   0.6105


 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 -85.9037       2 -53.9167       3 -54.2072       4 -54.2262       5 -53.7818
       6 -51.7217       7 -51.9367       8 -52.4141       9 -51.7207      10-106.0264
      11-105.9008      12-105.4958      13-105.8737      14-105.3940      15-106.0309
      16-104.7907      17-106.0174      18-105.3570      19-105.6628      20-105.8075
      21-105.3517      22-104.7907      23-105.6338      24 -84.9058      25 -85.5408
      26 -85.2294      27 -86.0696      28 -85.4339      29 -85.2454      30 -85.0419
      31 -85.2916      32 -86.1396      33 -85.5309      34 -84.9052      35 -85.1912
      36 -85.0817      37 -85.4359      38-125.3225      39-125.5307      40-126.2591
      41-123.5446      42-125.5560      43-126.8440      44-125.2914      45-125.5837
      46-125.3108      47-125.5321      48-125.4009      49-123.9589      50-124.2667
      51-126.8824      52-123.5017      53-125.5752      54-125.2643      55-126.2088
      56-125.0719      57-125.6089      58-125.3722      59-123.4680      60-125.4841
      61-126.7584      62-124.1253      63-126.2455      64-125.3391      65-123.4606
      66-126.2806      67-123.8091      68-125.4082      69-125.3430      70-126.7937
      71-125.4337      72-125.0647      73-125.6153      74-125.0594      75-125.5829
      76-125.3497      77-125.0719      78-126.0600      79-125.9412      80-125.0767
      81-125.6779      82-125.6634      83-125.3109      84-125.0538      85-125.5484
      86-125.1137      87-125.3080      88-125.0564      89-125.3137      90-125.2936
      91-125.1118      92-125.3143      93-126.6324      94-125.1828      95-124.8493
      96-125.9238      97-125.4691      98-125.3490      99-123.6850     100-126.2193
     101-123.6830     102-126.3093     103-123.7946     104-125.3692     105-125.2924
     106-126.6318     107-125.9774     108-125.4439     109-125.1362
 
 
 
 E-fermi :   1.7200     XC(G=0):  -6.4966     alpha+bet : -5.9054

 Fermi energy:         1.7200357689

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1718      1.00000
      2    -140.1577      1.00000
      3    -139.8610      1.00000
      4    -139.7280      1.00000
      5    -138.3487      1.00000
      6    -137.8717      1.00000
      7    -137.6552      1.00000
      8    -137.6545      1.00000
      9    -113.2915      1.00000
     10    -106.8549      1.00000
     11    -106.8507      1.00000
     12    -106.8422      1.00000
     13    -106.7234      1.00000
     14    -106.6982      1.00000
     15    -106.6316      1.00000
     16    -106.4861      1.00000
     17    -106.4582      1.00000
     18    -106.3194      1.00000
     19    -106.2163      1.00000
     20    -106.1800      1.00000
     21    -106.1749      1.00000
     22    -105.6145      1.00000
     23    -105.6145      1.00000
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    520       9.4579      0.00000
 Fermi energy:         1.7200357689

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1718      1.00000
      2    -140.1576      1.00000
      3    -139.8609      1.00000
      4    -139.7281      1.00000
      5    -138.3479      1.00000
      6    -137.8716      1.00000
      7    -137.6552      1.00000
      8    -137.6545      1.00000
      9    -113.1549      1.00000
     10    -106.8549      1.00000
     11    -106.8507      1.00000
     12    -106.8418      1.00000
     13    -106.7234      1.00000
     14    -106.6981      1.00000
     15    -106.6316      1.00000
     16    -106.4861      1.00000
     17    -106.4582      1.00000
     18    -106.3194      1.00000
     19    -106.2163      1.00000
     20    -106.1800      1.00000
     21    -106.1749      1.00000
     22    -105.6145      1.00000
     23    -105.6145      1.00000
     24     -94.4246      1.00000
     25     -94.4069      1.00000
     26     -94.4050      1.00000
     27     -94.3883      1.00000
     28     -94.3404      1.00000
     29     -94.3250      1.00000
     30     -94.1009      1.00000
     31     -94.0911      1.00000
     32     -94.0475      1.00000
     33     -93.9672      1.00000
     34     -93.9562      1.00000
     35     -93.9090      1.00000
     36     -92.5897      1.00000
     37     -92.5648      1.00000
     38     -92.5413      1.00000
     39     -92.1205      1.00000
     40     -92.0773      1.00000
     41     -92.0629      1.00000
     42     -91.9160      1.00000
     43     -91.9149      1.00000
     44     -91.8529      1.00000
     45     -91.8528      1.00000
     46     -91.8428      1.00000
     47     -91.8426      1.00000
     48     -69.0955      1.00000
     49     -69.0510      1.00000
     50     -69.0067      1.00000
     51     -66.5966      1.00000
     52     -66.5906      1.00000
     53     -66.5877      1.00000
     54     -66.5824      1.00000
     55     -66.5786      1.00000
     56     -66.5752      1.00000
     57     -66.5731      1.00000
     58     -66.5697      1.00000
     59     -66.5486      1.00000
     60     -66.4648      1.00000
     61     -66.4569      1.00000
     62     -66.4400      1.00000
     63     -66.4366      1.00000
     64     -66.4296      1.00000
     65     -66.4104      1.00000
     66     -66.3874      1.00000
     67     -66.3604      1.00000
     68     -66.3323      1.00000
     69     -66.2419      1.00000
     70     -66.2167      1.00000
     71     -66.2093      1.00000
     72     -66.1988      1.00000
     73     -66.1852      1.00000
     74     -66.1513      1.00000
     75     -66.0755      1.00000
     76     -66.0551      1.00000
     77     -66.0139      1.00000
     78     -65.9733      1.00000
     79     -65.9542      1.00000
     80     -65.9360      1.00000
     81     -65.9316      1.00000
     82     -65.9145      1.00000
     83     -65.9088      1.00000
     84     -65.9085      1.00000
     85     -65.8758      1.00000
     86     -65.8698      1.00000
     87     -65.3864      1.00000
     88     -65.3851      1.00000
     89     -65.3455      1.00000
     90     -65.3421      1.00000
     91     -65.2988      1.00000
     92     -65.2969      1.00000
     93     -25.6795      1.00000
     94     -25.3626      1.00000
     95     -24.9670      1.00000
     96     -24.9602      1.00000
     97     -24.9417      1.00000
     98     -24.8915      1.00000
     99     -24.6893      1.00000
    100     -24.6412      1.00000
    101     -24.5462      1.00000
    102     -24.4921      1.00000
    103     -24.3379      1.00000
    104     -24.3132      1.00000
    105     -24.2013      1.00000
    106     -24.1776      1.00000
    107     -23.9245      1.00000
    108     -23.3558      1.00000
    109     -23.3112      1.00000
    110     -23.1736      1.00000
    111     -23.1187      1.00000
    112     -22.9542      1.00000
    113     -22.8865      1.00000
    114     -22.8621      1.00000
    115     -22.7206      1.00000
    116     -22.6520      1.00000
    117     -22.5901      1.00000
    118     -22.5491      1.00000
    119     -22.5051      1.00000
    120     -22.4359      1.00000
    121     -22.3879      1.00000
    122     -22.3449      1.00000
    123     -22.2782      1.00000
    124     -22.2555      1.00000
    125     -22.2520      1.00000
    126     -22.2350      1.00000
    127     -22.2272      1.00000
    128     -22.1815      1.00000
    129     -22.1570      1.00000
    130     -22.1285      1.00000
    131     -22.0274      1.00000
    132     -21.9976      1.00000
    133     -21.9894      1.00000
    134     -21.9830      1.00000
    135     -21.9762      1.00000
    136     -21.9748      1.00000
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    140     -21.9063      1.00000
    141     -21.8895      1.00000
    142     -21.8633      1.00000
    143     -21.8449      1.00000
    144     -21.8155      1.00000
    145     -21.8055      1.00000
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    147     -21.7586      1.00000
    148     -21.7450      1.00000
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    150     -21.7062      1.00000
    151     -21.6735      1.00000
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    161     -19.8130      1.00000
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    167     -13.2515      1.00000
    168     -13.1598      1.00000
    169     -13.0337      1.00000
    170     -12.6086      1.00000
    171     -12.1898      1.00000
    172     -12.1353      1.00000
    173     -12.0858      1.00000
    174     -12.0306      1.00000
    175     -11.8238      1.00000
    176     -11.8100      1.00000
    177     -11.7778      1.00000
    178     -11.5192      1.00000
    179     -11.3996      1.00000
    180     -10.8365      1.00000
    181     -10.8233      1.00000
    182     -10.7834      1.00000
    183     -10.7049      1.00000
    184     -10.4858      1.00000
    185     -10.3120      1.00000
    186     -10.2609      1.00000
    187     -10.2196      1.00000
    188     -10.1592      1.00000
    189     -10.0320      1.00000
    190      -9.9995      1.00000
    191      -9.9572      1.00000
    192      -9.8716      1.00000
    193      -9.7867      1.00000
    194      -9.7733      1.00000
    195      -9.7090      1.00000
    196      -9.5709      1.00000
    197      -9.5406      1.00000
    198      -9.5128      1.00000
    199      -9.4098      1.00000
    200      -9.3642      1.00000
    201      -9.3254      1.00000
    202      -9.2614      1.00000
    203      -9.1628      1.00000
    204      -9.1433      1.00000
    205      -9.0794      1.00000
    206      -9.0397      1.00000
    207      -9.0021      1.00000
    208      -8.9223      1.00000
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    210      -8.8863      1.00000
    211      -8.8528      1.00000
    212      -8.8466      1.00000
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    215      -8.7273      1.00000
    216      -8.6698      1.00000
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    218      -8.5446      1.00000
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    220      -8.4598      1.00000
    221      -8.4375      1.00000
    222      -8.4085      1.00000
    223      -8.2878      1.00000
    224      -8.2284      1.00000
    225      -7.9689      1.00000
    226      -7.9428      1.00000
    227      -7.6108      1.00000
    228      -7.5879      1.00000
    229      -7.4206      1.00000
    230      -7.3710      1.00000
    231      -7.3613      1.00000
    232      -7.3106      1.00000
    233      -7.1525      1.00000
    234      -7.1369      1.00000
    235      -7.0677      1.00000
    236      -7.0369      1.00000
    237      -7.0024      1.00000
    238      -6.9573      1.00000
    239      -6.8489      1.00000
    240      -6.8201      1.00000
    241      -6.7621      1.00000
    242      -6.7134      1.00000
    243      -6.6657      1.00000
    244      -6.6328      1.00000
    245      -6.6114      1.00000
    246      -6.5707      1.00000
    247      -6.5515      1.00000
    248      -6.5314      1.00000
    249      -6.5148      1.00000
    250      -6.4906      1.00000
    251      -6.4843      1.00000
    252      -6.4670      1.00000
    253      -6.4273      1.00000
    254      -6.4022      1.00000
    255      -6.3837      1.00000
    256      -6.3686      1.00000
    257      -6.3648      1.00000
    258      -6.3145      1.00000
    259      -6.2920      1.00000
    260      -6.2871      1.00000
    261      -6.2584      1.00000
    262      -6.1792      1.00000
    263      -6.1439      1.00000
    264      -6.1031      1.00000
    265      -6.0887      1.00000
    266      -5.9762      1.00000
    267      -5.9243      1.00000
    268      -5.8925      1.00000
    269      -5.8679      1.00000
    270      -5.8545      1.00000
    271      -5.8487      1.00000
    272      -5.8279      1.00000
    273      -5.8045      1.00000
    274      -5.7918      1.00000
    275      -5.7475      1.00000
    276      -5.7153      1.00000
    277      -5.7035      1.00000
    278      -5.5870      1.00000
    279      -5.5215      1.00000
    280      -5.4913      1.00000
    281      -5.4710      1.00000
    282      -5.4524      1.00000
    283      -5.4365      1.00000
    284      -5.4099      1.00000
    285      -5.3972      1.00000
    286      -5.3584      1.00000
    287      -5.3541      1.00000
    288      -5.3393      1.00000
    289      -5.3285      1.00000
    290      -5.2947      1.00000
    291      -5.2777      1.00000
    292      -5.2559      1.00000
    293      -5.2401      1.00000
    294      -5.1923      1.00000
    295      -5.1593      1.00000
    296      -5.1526      1.00000
    297      -5.1427      1.00000
    298      -5.1280      1.00000
    299      -5.1175      1.00000
    300      -5.1138      1.00000
    301      -5.1000      1.00000
    302      -5.0888      1.00000
    303      -5.0694      1.00000
    304      -5.0401      1.00000
    305      -5.0190      1.00000
    306      -5.0053      1.00000
    307      -4.9655      1.00000
    308      -4.9595      1.00000
    309      -4.9167      1.00000
    310      -4.8736      1.00000
    311      -4.8623      1.00000
    312      -4.7861      1.00000
    313      -4.7689      1.00000
    314      -4.7108      1.00000
    315      -4.6675      1.00000
    316      -4.6479      1.00000
    317      -4.6262      1.00000
    318      -4.5844      1.00000
    319      -4.5370      1.00000
    320      -4.5173      1.00000
    321      -4.5029      1.00000
    322      -4.4784      1.00000
    323      -4.3994      1.00000
    324      -4.3512      1.00000
    325      -4.3440      1.00000
    326      -4.3015      1.00000
    327      -4.2961      1.00000
    328      -4.2809      1.00000
    329      -4.2241      1.00000
    330      -4.2143      1.00000
    331      -4.1866      1.00000
    332      -4.1670      1.00000
    333      -4.1281      1.00000
    334      -4.1036      1.00000
    335      -4.0848      1.00000
    336      -4.0611      1.00000
    337      -4.0485      1.00000
    338      -4.0369      1.00000
    339      -4.0261      1.00000
    340      -4.0087      1.00000
    341      -3.9999      1.00000
    342      -3.9528      1.00000
    343      -3.9238      1.00000
    344      -3.9063      1.00000
    345      -3.8759      1.00000
    346      -3.8535      1.00000
    347      -3.8474      1.00000
    348      -3.8249      1.00000
    349      -3.8045      1.00000
    350      -3.7973      1.00000
    351      -3.7815      1.00000
    352      -3.7391      1.00000
    353      -3.6724      1.00000
    354      -3.6547      1.00000
    355      -3.6219      1.00000
    356      -3.5986      1.00000
    357      -3.5575      1.00000
    358      -3.5382      1.00000
    359      -3.5086      1.00000
    360      -3.4903      1.00000
    361      -3.4520      1.00000
    362      -3.4036      1.00000
    363      -3.3774      1.00000
    364      -3.3689      1.00000
    365      -3.3666      1.00000
    366      -3.3183      1.00000
    367      -3.3014      1.00000
    368      -3.2543      1.00000
    369      -3.2372      1.00000
    370      -3.1899      1.00000
    371      -3.0146      1.00000
    372      -2.9235      1.00000
    373      -2.8666      1.00000
    374      -2.7696      1.00000
    375      -2.6610      1.00000
    376      -2.6229      1.00000
    377      -2.5948      1.00000
    378      -2.5273      1.00000
    379      -2.2071      1.00000
    380      -2.1289      1.00000
    381       0.3329      1.00000
    382       0.3789      1.00000
    383       0.3881      1.00000
    384       0.4341      1.00000
    385       0.6366      1.00000
    386       2.7075      0.00000
    387       3.4516      0.00000
    388       4.0426      0.00000
    389       4.1478      0.00000
    390       4.5596      0.00000
    391       4.6399      0.00000
    392       4.7097      0.00000
    393       4.7545      0.00000
    394       4.8873      0.00000
    395       5.0982      0.00000
    396       5.1749      0.00000
    397       5.2580      0.00000
    398       5.2870      0.00000
    399       5.3385      0.00000
    400       5.4151      0.00000
    401       5.4825      0.00000
    402       5.4982      0.00000
    403       5.5685      0.00000
    404       5.5880      0.00000
    405       5.6329      0.00000
    406       5.7028      0.00000
    407       5.9531      0.00000
    408       6.0364      0.00000
    409       6.1075      0.00000
    410       6.1749      0.00000
    411       6.1881      0.00000
    412       6.2351      0.00000
    413       6.2818      0.00000
    414       6.3258      0.00000
    415       6.3736      0.00000
    416       6.4238      0.00000
    417       6.4764      0.00000
    418       6.4827      0.00000
    419       6.5457      0.00000
    420       6.5662      0.00000
    421       6.5949      0.00000
    422       6.6105      0.00000
    423       6.6736      0.00000
    424       6.7103      0.00000
    425       6.7628      0.00000
    426       6.7794      0.00000
    427       6.8022      0.00000
    428       6.8322      0.00000
    429       6.8414      0.00000
    430       6.8689      0.00000
    431       6.8970      0.00000
    432       6.9270      0.00000
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    448       7.3558      0.00000
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    450       7.3854      0.00000
    451       7.4119      0.00000
    452       7.4425      0.00000
    453       7.4921      0.00000
    454       7.5057      0.00000
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    480       8.2129      0.00000
    481       8.2517      0.00000
    482       8.2659      0.00000
    483       8.2688      0.00000
    484       8.2958      0.00000
    485       8.3566      0.00000
    486       8.3976      0.00000
    487       8.4066      0.00000
    488       8.4393      0.00000
    489       8.4838      0.00000
    490       8.5411      0.00000
    491       8.5616      0.00000
    492       8.5933      0.00000
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    494       8.6579      0.00000
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    508       9.0079      0.00000
    509       9.0341      0.00000
    510       9.1319      0.00000
    511       9.1514      0.00000
    512       9.2080      0.00000
    513       9.2426      0.00000
    514       9.2568      0.00000
    515       9.2703      0.00000
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    518       9.3634      0.00000
    519       9.4169      0.00000
    520       9.4636      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
-79.955  15.924 -16.222  -0.014   0.013  -0.002  -0.013   0.011
 15.924   3.732  -6.564   0.008  -0.001  -0.006   0.009  -0.001
-16.222  -6.564  15.483  -0.011   0.002   0.008  -0.003   0.002
 -0.014   0.008  -0.011 -72.771  -0.012  -0.004 -63.453  -0.010
  0.013  -0.001   0.002  -0.012 -72.804  -0.009  -0.010 -63.482
 -0.002  -0.006   0.008  -0.004  -0.009 -72.779  -0.004  -0.008
 -0.013   0.009  -0.003 -63.453  -0.010  -0.004 -55.382  -0.009
  0.011  -0.001   0.002  -0.010 -63.482  -0.008  -0.009 -55.407
 -0.002  -0.006   0.005  -0.004  -0.008 -63.460  -0.004  -0.006
 -0.038  -0.013   0.048   8.851  -0.006  -0.001   5.238  -0.005
  0.004  -0.002   0.006  -0.006   8.845  -0.007  -0.005   5.240
  0.023   0.013  -0.029  -0.001  -0.007   8.849   0.007  -0.007
 -0.008  -0.002  -0.044   0.004   0.001  -0.020   0.000   0.001
 -0.013   0.002  -0.003   0.008  -0.019   0.001   0.007  -0.016
 -0.020  -0.001  -0.025   0.011   0.011   0.000   0.008   0.010
 -0.010   0.003  -0.004   0.001   0.005   0.008   0.001   0.005
 -0.004   0.001   0.012   0.018  -0.000   0.001   0.016  -0.000
 -0.020  -0.011   0.081  -0.018  -0.000   0.037  -0.015  -0.000
  0.011  -0.002   0.002  -0.006   0.015  -0.000  -0.005   0.017
 -0.000  -0.007   0.049  -0.018  -0.007   0.014  -0.016  -0.006
  0.011  -0.002  -0.002  -0.000  -0.000  -0.006  -0.000  -0.003
  0.010   0.002  -0.023  -0.010  -0.000  -0.007  -0.013  -0.000
  0.033   0.035  -0.013   0.032  -0.000  -0.051   0.032  -0.000
 -0.010   0.001  -0.002   0.002  -0.017  -0.000   0.002  -0.015
  0.013   0.022  -0.010   0.025   0.002  -0.028   0.024   0.001
 -0.012  -0.001  -0.001  -0.000   0.001   0.003  -0.000   0.000
 -0.012  -0.009   0.002   0.008   0.000   0.017   0.007   0.001
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.005  -0.000
  0.000   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.004
  0.008   0.001  -0.022  -0.002   0.000  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.000   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.009   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.012  -0.000   0.033   0.001  -0.022   0.026   0.001
 -0.001  -0.001   0.000   0.004   0.017   0.005   0.003   0.017
  0.004   0.006   0.001   0.001   0.006   0.017   0.004   0.005
 -0.002  -0.001   0.000  -0.003   0.023  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.004  -0.009   0.013   0.003
  0.001   0.001   0.000  -0.003  -0.001   0.000  -0.002  -0.002
 -0.001  -0.003  -0.002  -0.006  -0.001  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.923  15.885 -16.219   0.000   0.013  -0.021   0.001   0.011
 15.885   3.754  -6.501   0.000  -0.001   0.005  -0.000  -0.001
-16.219  -6.501  15.863   0.028   0.002  -0.035   0.016   0.003
  0.000   0.000   0.028 -72.668  -0.004   0.015 -63.369  -0.003
  0.013  -0.001   0.002  -0.004 -72.693  -0.002  -0.003 -63.398
 -0.021   0.005  -0.035   0.015  -0.002 -72.688   0.002  -0.002
  0.001  -0.000   0.016 -63.369  -0.003   0.002 -55.309  -0.003
  0.011  -0.001   0.003  -0.003 -63.398  -0.002  -0.003 -55.340
 -0.019   0.006  -0.020   0.002  -0.002 -63.380  -0.006  -0.002
  0.007   0.001  -0.033   8.871  -0.000   0.110   5.258   0.000
  0.003  -0.003   0.009  -0.000   8.942   0.001   0.000   5.340
 -0.030  -0.005   0.049   0.110   0.001   8.810   0.121   0.001
  0.008  -0.057   0.067  -0.013   0.000   0.001  -0.009   0.000
 -0.004  -0.000   0.001   0.009  -0.020   0.000   0.008  -0.020
 -0.014  -0.031   0.037   0.002   0.011   0.013   0.002   0.010
 -0.002  -0.000   0.003   0.000   0.007   0.008   0.000   0.010
 -0.009   0.015  -0.017   0.024  -0.000  -0.003   0.024  -0.001
 -0.092   0.029   0.125   0.015   0.001  -0.001   0.013   0.000
  0.003  -0.000  -0.000  -0.006   0.012   0.001  -0.005   0.009
 -0.039   0.015   0.074  -0.000  -0.005  -0.010  -0.001  -0.004
  0.002   0.000  -0.002   0.001   0.004  -0.007   0.000   0.006
  0.030  -0.008  -0.036  -0.013  -0.000   0.006  -0.010   0.000
  0.168   0.071  -0.035  -0.041  -0.001   0.029  -0.040  -0.001
 -0.001   0.001   0.001   0.002   0.016  -0.001   0.001   0.017
  0.088   0.043  -0.023  -0.015  -0.001   0.022  -0.015  -0.003
 -0.000  -0.000  -0.001  -0.001  -0.033   0.004  -0.001  -0.034
 -0.048  -0.018   0.008  -0.014   0.001  -0.030  -0.016   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.001
  0.001   0.000  -0.002  -0.000  -0.018   0.000  -0.000  -0.013
 -0.002  -0.001  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.000  -0.017   0.001   0.001  -0.012
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.014  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.002   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.022  -0.000
 -0.008   0.002  -0.008  -0.060  -0.002   0.084  -0.061  -0.002
 -0.001  -0.001  -0.000   0.001   0.007  -0.000   0.001   0.018
  0.004  -0.002   0.003   0.044   0.003  -0.042   0.048   0.003
 -0.002  -0.002  -0.000  -0.002   0.016  -0.004  -0.002   0.023
 -0.010  -0.002  -0.006  -0.042   0.000   0.061  -0.044   0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.002   0.003  -0.002  -0.036   0.002   0.037  -0.049   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.122  -0.001   0.115   0.013  -0.015  -0.124  -0.014   0.016   0.005   0.000  -0.002   0.260   0.004   0.164  -0.003
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.115  -0.002   2.354  -0.008  -0.403  -0.393   0.009   0.431   0.012  -0.000  -0.011  -0.052   0.011  -0.036   0.003
 -0.000   0.013   0.000  -0.008   2.029   0.011   0.009  -0.048  -0.012  -0.000   0.003   0.000   0.012  -0.014   0.032   0.075
 -0.001  -0.015   0.002  -0.403   0.011   2.545   0.431  -0.012  -0.597  -0.011   0.000   0.017   0.111   0.004   0.073   0.003
 -0.000  -0.124   0.002  -0.393   0.009   0.431   0.440  -0.010  -0.459  -0.012   0.000   0.012   0.057  -0.013   0.040  -0.003
  0.000  -0.014  -0.000   0.009  -0.048  -0.012  -0.010   0.074   0.012   0.000  -0.002  -0.000  -0.013   0.016  -0.035  -0.082
  0.001   0.016  -0.002   0.431  -0.012  -0.597  -0.459   0.012   0.658   0.012  -0.000  -0.017  -0.121  -0.004  -0.079  -0.003
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.012   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.017   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002   0.000
  0.001   0.260  -0.000  -0.052   0.012   0.111   0.057  -0.013  -0.121  -0.002   0.000   0.003   1.911  -0.002  -0.053  -0.006
  0.000   0.004   0.000   0.011  -0.014   0.004  -0.013   0.016  -0.004   0.000  -0.001   0.000  -0.002   2.004  -0.000  -0.002
  0.000   0.164  -0.000  -0.036   0.032   0.073   0.040  -0.035  -0.079  -0.001   0.001   0.002  -0.053  -0.000   1.967  -0.005
 -0.000  -0.003   0.000   0.003   0.075   0.003  -0.003  -0.082  -0.003   0.000   0.003   0.000  -0.006  -0.002  -0.005   1.998
 -0.000  -0.066   0.000   0.035  -0.008  -0.025  -0.039   0.008   0.027   0.002  -0.000  -0.000   0.022  -0.000   0.012   0.000
  0.001  -0.019  -0.000   0.041  -0.001  -0.051  -0.045   0.001   0.055   0.001  -0.000  -0.001  -0.008   0.000   0.002   0.001
 -0.000   0.000  -0.000   0.001  -0.003  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.012  -0.000   0.001
  0.001  -0.011  -0.000   0.023   0.000  -0.031  -0.025  -0.000   0.033   0.001   0.000  -0.001   0.002  -0.000  -0.007   0.001
 -0.000   0.003  -0.000   0.000   0.004   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.006   0.001   0.021   0.007  -0.001  -0.024  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.007  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003   0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.000  -0.020   0.000   0.031   0.017  -0.001  -0.026  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.000   0.000  -0.003  -0.001  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.013  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.002   0.005   0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002
 -0.001  -0.000   0.000  -0.013  -0.000   0.019   0.012  -0.000  -0.016  -0.000   0.000   0.000  -0.001  -0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.000   0.001   0.000  -0.016   0.000   0.005   0.010  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.637  -0.001   0.320  -0.014  -0.323  -0.349   0.015   0.352   0.010  -0.000  -0.010  -0.242  -0.005  -0.137  -0.011
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.320  -0.001   0.144  -0.003  -0.136  -0.158   0.004   0.156   0.004  -0.000  -0.004  -0.114  -0.002  -0.065  -0.005
 -0.000  -0.014   0.000  -0.003   0.007   0.004   0.004  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.044  -0.005  -0.037
 -0.001  -0.323   0.001  -0.136   0.004   0.152   0.155  -0.004  -0.171  -0.004   0.000   0.004   0.125   0.002   0.073   0.002
 -0.000  -0.349   0.001  -0.158   0.004   0.155   0.173  -0.004  -0.177  -0.005   0.000   0.005   0.124   0.002   0.070   0.005
  0.000   0.015  -0.000   0.004  -0.004  -0.004  -0.004   0.000   0.004   0.000   0.000  -0.000   0.002  -0.047   0.005   0.041
  0.001   0.352  -0.001   0.156  -0.004  -0.171  -0.177   0.004   0.192   0.005  -0.000  -0.006  -0.136  -0.002  -0.080  -0.002
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.242   0.002  -0.114  -0.002   0.125   0.124   0.002  -0.136  -0.004  -0.000   0.005   0.074   0.002   0.045   0.003
 -0.000  -0.005   0.000  -0.002   0.044   0.002   0.002  -0.047  -0.002  -0.000   0.002   0.000   0.002  -0.004   0.001   0.000
 -0.000  -0.137   0.001  -0.065  -0.005   0.073   0.070   0.005  -0.080  -0.002  -0.000   0.003   0.045   0.001   0.023   0.002
 -0.000  -0.011   0.000  -0.005  -0.037   0.002   0.005   0.041  -0.002  -0.000  -0.002   0.000   0.003   0.000   0.002  -0.003
  0.000   0.063  -0.000  -0.023  -0.001  -0.068   0.025   0.001   0.074  -0.001  -0.000  -0.003  -0.019  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.009  -0.008   0.000   0.009   0.000  -0.000  -0.000  -0.002  -0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004   0.000  -0.005  -0.004   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.005  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.001  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.003   0.000  -0.005  -0.000
  0.000  -0.000  -0.000   0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002   0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.000   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      0.0054: real time      0.0054
    FORNL :  cpu time      0.2694: real time      0.2700
    STRESS:  cpu time      2.9333: real time      2.9402
    FORCOR:  cpu time      0.5235: real time      0.5248
    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   961.22422   961.22422   961.22422
  Ewald    -223.62490 -1810.33087 -1800.17402   941.84581  1072.81485   792.48547
  Hartree 22865.10052 21377.57540 21369.04922   948.21988   992.24969   712.91985
  E(xc)   -4580.99593 -4581.07102 -4580.36687     0.31327    -0.22817     0.25150
  Local  -37990.98769-34922.04100-34930.02364 -1898.78069 -2060.17972 -1503.84440
  n-local   424.09100   430.29586   417.77901    -1.78431    10.01950     2.29184
  augment  3759.75994  3761.04371  3763.18474     2.41129    -0.55884     0.42741
  Kinetic 14785.72000 14784.06835 14799.44432     7.55273   -14.11574    -4.77144
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.28716     0.76464     0.11698    -0.22203     0.00157    -0.23977
  in kB       0.19320     0.51445     0.07870    -0.14938     0.00106    -0.16132
  external pressure =        0.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.38
      direct lattice vectors                 reciprocal lattice vectors
    13.702451143  0.063487439  0.033716001     0.072786481  0.041916275 -0.000425639
    -6.800733820 11.809733042  0.043548154    -0.000390161  0.084452941 -0.000460844
     0.039601387  0.080274461 14.677352023    -0.000166043 -0.000346862  0.068134526

  length of vectors
    13.702639700 13.627973857 14.677624966     0.083994208  0.084455100  0.068135611


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.593E+03 -.445E+03   0.106E+04 -.600E+03 0.445E+03   -.311E+01 0.630E+01 -.803E-02
   -.989E+02 0.194E+03 -.255E+03   0.101E+03 -.190E+03 0.255E+03   -.254E+01 -.476E+01 -.337E+00
   -.252E+03 0.178E+03 -.993E+02   0.257E+03 -.170E+03 0.101E+03   -.516E+01 -.818E+01 -.222E+01
   0.247E+03 -.164E+03 0.152E+03   -.252E+03 0.156E+03 -.154E+03   0.531E+01 0.813E+01 0.216E+01
   0.210E+03 -.144E+03 0.234E+03   -.213E+03 0.138E+03 -.234E+03   0.346E+01 0.567E+01 0.391E+00
   0.202E+03 -.162E+03 0.242E+03   -.205E+03 0.155E+03 -.241E+03   0.302E+01 0.760E+01 -.157E+01
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 -----------------------------------------------------------------------------------------------
   -.847E+01 0.380E+01 -.464E+01   -.250E-11 -.341E-12 -.142E-12   0.848E+01 -.411E+01 0.528E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.50052      6.56105      9.84880        -0.016926     -0.015755      0.046070
      1.55331      5.22938     11.35885        -0.003596      0.001296      0.004358
      8.42749      1.29564      6.44263        -0.015424     -0.013764     -0.011367
     -1.49169     10.67590      8.28751         0.004861      0.012341      0.002366
      5.38920      6.71386      3.33103        -0.007477     -0.005341     -0.008527
     -2.99905      8.00561      8.17359         0.011461     -0.013738     -0.003217
      3.74817      4.06880      3.39595         0.000845     -0.004778     -0.011248
      3.19339      7.88841     11.31055        -0.009329      0.001283     -0.005230
      9.93985      3.95558      6.56862         0.036748     -0.001891      0.033350
     -3.63750     11.86956     13.18968        -0.006834     -0.003001      0.001187
     -1.50449      2.76505     13.08961         0.001246     -0.010494      0.000792
      5.37965      9.18537     13.22138        -0.002382     -0.008211     -0.004227
      8.44049      9.18822      1.64985         0.003156     -0.007654     -0.005209
      1.56540      2.76896      1.50138        -0.000137      0.005676      0.000798
     10.57365      0.08413      1.54908        -0.001470      0.002365     -0.003210
     -1.49687      5.27788      8.21978         0.004698      0.004328      0.001866
      3.14972      7.86573      8.24895         0.007735      0.003973      0.017707
      9.96416      3.91615      3.40938         0.003941     -0.007652      0.006043
      5.28430      1.31935      3.42190        -0.004456     -0.005330     -0.007453
      1.65628     10.63928     11.28959         0.003749     -0.018843      0.003042
     -3.02649      8.03549     11.32200        -0.003071      0.002399     -0.010864
      8.43470      6.68502      6.52389         0.004899      0.006711      0.011421
      3.79838      4.09938      6.44107        -0.003671      0.012252     -0.013220
     -1.50274      2.69473      1.60549         0.030692     -0.027047     -0.027024
     -1.42762     10.73301     11.41201         0.047684      0.020156     -0.017734
     -1.46259      5.30449     11.42550         0.037065     -0.060366     -0.054219
      5.36098      1.31767      6.51628         0.050318     -0.087787     -0.022577
      5.38214      9.16053      1.66839         0.016617     -0.055137     -0.023802
      5.39414      6.80110      6.42483         0.008196      0.037169      0.006757
     -3.68545     11.80179      1.58080         0.027077      0.013791      0.003611
      1.54205      5.16808      8.26993        -0.104877      0.011905      0.017219
      1.57753     10.66214      8.21596        -0.004825     -0.010861     -0.016038
      8.36553      1.22373      3.31377        -0.003086     -0.023682      0.007598
      8.44005      9.25746     13.12974        -0.043107      0.030755      0.000941
      8.41011      6.65008      3.30418        -0.024406      0.042702     -0.010605
     10.63035      0.14947     13.15269        -0.009283      0.009523     -0.002158
      1.55385      2.79144     13.04759        -0.044064      0.038091     -0.021278
     11.71698      1.32886      1.93076         0.007840      0.013678      0.010013
     -1.87603      9.32422     11.71944        -0.001301     -0.007615      0.004076
      0.03572      5.50406     11.88800        -0.013428     -0.000377      0.004327
     -1.80065      6.94962      8.00979         0.000180      0.013262      0.006091
      1.92484      6.63465      8.10413        -0.010879     -0.009522      0.001952
      6.86215      1.54674      6.86369        -0.026353      0.007196     -0.000036
      4.90843     10.87975     13.17499         0.007713      0.012976      0.017826
      6.78811      9.49397      2.14919        -0.024385      0.006407      0.004020
     -4.78486     10.62674     12.81000        -0.007087     -0.016806     -0.011325
      8.81965      2.62807      2.99179         0.002178      0.004941     -0.013764
      5.02075      5.34220      6.61599        -0.004209     -0.029868      0.010911
      4.92879      2.97143      3.36699         0.003638      0.010690      0.005914
      2.01954      8.98071     11.24946        -0.019863      0.016873     -0.013181
      0.07886     10.41604      7.87425         0.023972     -0.000543     -0.001617
      8.74569      5.01452      6.73806        -0.015008      0.006264     -0.005174
      0.14416      2.45948     12.57205         0.037714      0.003835      0.003088
      2.04622      1.08012      1.55624         0.001970     -0.024477     -0.008371
      6.91786      6.46383      2.81875         0.009525      0.001100      0.006187
     11.32522      3.77619      2.34357        -0.012811      0.021207      0.008628
     -2.28752     11.77490     12.09510         0.001521      0.003764     -0.004152
     -2.05273      4.17881     12.25639        -0.008312      0.028733     -0.012283
     11.16718      4.20754      7.54345        -0.026497     -0.005051     -0.023578
      4.33976      7.74333      6.99062        -0.002549     -0.008270      0.019401
      4.84898      0.26180      7.52605        -0.001353      0.023728     -0.021660
      4.30195      8.17953     12.40075        -0.000080      0.017816      0.016418
      4.80293      8.02786      2.56220         0.006874      0.019457     -0.005089
      4.26535      0.30185      2.47833        -0.035581     -0.008098     -0.027049
     -4.21609      7.75320      7.18667        -0.003317     -0.006204     -0.008575
      2.12924      3.92357     12.14408         0.004043     -0.018811      0.015039
      2.61827      3.80096      2.31162         0.006476     -0.005740      0.000250
      2.68103     11.62057     12.26099         0.035273     -0.004504      0.019124
      9.00782      7.78505      2.48739        -0.000211     -0.028596      0.015861
      2.08794     11.69747      7.18705        -0.000802     -0.010833      0.009705
      2.57663      4.24286      7.66965         0.026732     -0.020701     -0.017071
     -4.37517      8.18167     12.40043         0.014259     -0.018300     -0.007215
      9.22955      0.17193      2.64766        -0.012865      0.005063      0.012005
     -0.07071      2.83342      2.08901        -0.023409      0.000474      0.002055
      0.01807     10.94691     11.79702        -0.043329     -0.001904      0.000470
     -2.17563      6.58553     11.76440        -0.016929      0.027371      0.005965
      0.16696      4.91113      7.71538         0.071744      0.003160      0.009972
      2.33520      9.39306      7.97189        -0.017564      0.033707      0.001282
      4.61283      2.58108      6.78584        -0.026229      0.041907      0.002906
      7.01184      9.11359     12.62852         0.034414     -0.002444     -0.002916
      4.46508     10.34016      1.87218        -0.004537      0.012614     -0.010289
      2.46889      1.61055     12.84076         0.011682     -0.017058      0.002127
      9.12477      5.37081      2.95596         0.008649     -0.011493     -0.002277
      6.76461      7.10082      6.96976        -0.014920     -0.000344      0.010588
      6.92562      0.99543      2.92629         0.019240      0.002890     -0.011090
     -2.37518      9.49965      7.76606        -0.005946      0.004213     -0.005399
      2.48987      6.45456     11.66737        -0.003377     -0.008967      0.002328
      4.45608      5.49997      2.99298         0.016153      0.026698     -0.002186
     11.23030      1.46871     12.68135        -0.005192     -0.018185     -0.004264
     -4.30251     10.48868      2.04346         0.006112      0.009251      0.003811
      9.32018      2.46018      6.97340         0.011432      0.007243      0.009165
     -1.58451      2.96213      0.10439        -0.000717     -0.007467      0.032897
     -1.56418     11.00172      9.87112         0.001787      0.000004      0.020537
     -1.46070      4.94978      9.96494        -0.003773      0.005577      0.063168
      3.87008      7.78438      9.82152         0.030707     -0.020494     -0.023926
      5.22975      0.76554      5.11810         0.004601      0.011909      0.041711
      5.37811      8.65665      0.24212         0.015634      0.000355      0.047715
     -3.13010     11.65193      0.15594        -0.006092     -0.009193      0.013467
     10.40314      3.82267      5.03605         0.000464     -0.007846     -0.017819
      5.40946      7.12821      4.89377        -0.002977     -0.003681      0.001483
     -3.47349      8.14096      9.69975        -0.008550      0.006250      0.007222
      1.52031      4.81743      9.79584         0.003426     -0.003335     -0.025941
      3.14057      4.18347      4.87849        -0.000434      0.005353      0.018825
     10.07677      0.30273     14.57708         0.000611      0.010534     -0.015248
      8.50602      8.99006     14.63136         0.001921      0.007091     -0.011733
      8.50013      0.97843      4.85841        -0.004034      0.011796     -0.021262
      1.71035     11.23243      9.60608        -0.004801      0.009613     -0.017339
      1.55823      3.29446     14.47262        -0.004732      0.003758     -0.008902
      8.40440      6.98698      4.76728         0.003388      0.002585     -0.013717
 -----------------------------------------------------------------------------------
    total drift:                                0.014522     -0.311377      0.643790


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96550683 eV

  energy  without entropy=    -1008.96550683  energy(sigma->0) =    -1008.96550683
 
 d Force =-0.5195768E-04[-0.181E-03, 0.772E-04]  d Energy =-0.6115976E-04 0.920E-05
 d Force = 0.1817213E+01[ 0.182E+01, 0.182E+01]  d Ewald  = 0.1798672E+01 0.185E-01


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


    POTLOK:  cpu time      2.4551: real time      2.4636


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


 stress matrix after NEB project (eV)
      0.28716     -0.21897     -0.23977
     -0.22203      0.76464     -0.00155
     -0.23891      0.00157      0.11698
  FORCES: max atom, RMS     0.106946    0.032748
  FORCE total and by dimension    0.341896    0.104877
  Stress total and by dimension    0.944797    0.764642


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


    WAVPRE:  cpu time      0.0191: real time      0.0193
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45238.18 KBytes
  max/ min on nodes  :       1539.22        989.75

    ORTHCH:  cpu time      0.1960: real time      0.1965
    POTLOK:  cpu time      2.4077: real time      2.4133
    EDDIAG:  cpu time      0.5358: real time      0.5371
     LOOP+:  cpu time     70.9460: real time     71.2982


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




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


    TRIAL :  cpu time      3.0193: real time      3.0264
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0287: real time      3.0358

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.6657238E-04  (-0.1659465E-02)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.3577315 magnetization       0.0533855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.24173015
  Ewald energy   TEWEN  =     -3832.61656709
  -Hartree energ DENC   =    -65613.24707828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.55171215
  PAW double counting   =     84555.31194013   -91989.75393416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.73021617
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96557167 eV

  energy without entropy =    -1008.96557167  energy(sigma->0) =    -1008.96557167


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




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


    TRIAL :  cpu time      2.9809: real time      2.9879
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9818: real time      2.9892

 eigenvalue-minimisations  :  2990
 total energy-change (2. order) :-0.3897645E-04  (-0.3897581E-04)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.3577315 magnetization       0.0533855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.24173015
  Ewald energy   TEWEN  =     -3832.61656709
  -Hartree energ DENC   =    -65613.24707828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.55171215
  PAW double counting   =     84555.31194013   -91989.75393416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.73025515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96561065 eV

  energy without entropy =    -1008.96561065  energy(sigma->0) =    -1008.96561065


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




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


    TRIAL :  cpu time      2.0365: real time      2.0414
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.0377: real time      2.0430

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) :-0.3012989E-05  (-0.3012731E-05)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.3577315 magnetization       0.0533855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.24173015
  Ewald energy   TEWEN  =     -3832.61656709
  -Hartree energ DENC   =    -65613.24707828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.55171215
  PAW double counting   =     84555.31194013   -91989.75393416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.73025816
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96561366 eV

  energy without entropy =    -1008.96561366  energy(sigma->0) =    -1008.96561366


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




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


    TRIAL :  cpu time      1.8669: real time      1.8742
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8679: real time      1.8757

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.2578308E-06  (-0.2583925E-06)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.3577315 magnetization       0.0533855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.24173015
  Ewald energy   TEWEN  =     -3832.61656709
  -Hartree energ DENC   =    -65613.24707828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.55171215
  PAW double counting   =     84555.31194013   -91989.75393416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.73025842
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96561392 eV

  energy without entropy =    -1008.96561392  energy(sigma->0) =    -1008.96561392


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




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


    TRIAL :  cpu time      1.6673: real time      1.6712
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1544: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      1.8230: real time      1.8275

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.1028384E-06  (-0.1034643E-06)
 number of electron     771.0000065 magnetization       0.9999999
 augmentation part      164.3592753 magnetization       0.0531321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.24173015
  Ewald energy   TEWEN  =     -3832.61656709
  -Hartree energ DENC   =    -65613.24707828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.55171215
  PAW double counting   =     84555.31194013   -91989.75393416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.73025852
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96561402 eV

  energy without entropy =    -1008.96561402  energy(sigma->0) =    -1008.96561402


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




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


    POTLOK:  cpu time      0.4630: real time      0.4641
    SETDIJ:  cpu time      1.8139: real time      1.8182
    TRIAL :  cpu time      1.9012: real time      1.9060
    CORREC:  cpu time      3.2660: real time      3.2740
    CHARGE:  cpu time      0.1555: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      7.6006: real time      7.6195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2462525E-04  (-0.3056199E-05)
 number of electron     771.0000065 magnetization       0.9999999
 augmentation part      164.3588151 magnetization       0.0531118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.24173015
  Ewald energy   TEWEN  =     -3832.61656709
  -Hartree energ DENC   =    -65612.92900109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52132357
  PAW double counting   =     84558.20983621   -91992.75873826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.91101450
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96558940 eV

  energy without entropy =    -1008.96558940  energy(sigma->0) =    -1008.96558940


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




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


    POTLOK:  cpu time      0.4665: real time      0.4676
    SETDIJ:  cpu time      1.9736: real time      1.9782
    TRIAL :  cpu time      1.9564: real time      1.9613
    CORREC:  cpu time     13.2685: real time     13.3012
    CHARGE:  cpu time      0.1730: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time     17.8389: real time     17.8831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4348884E-05  (-0.2596008E-04)
 number of electron     771.0000065 magnetization       0.9999999
 augmentation part      164.3594994 magnetization       0.0526889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.24173015
  Ewald energy   TEWEN  =     -3832.61656709
  -Hartree energ DENC   =    -65612.85434864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51889815
  PAW double counting   =     84558.07828729   -91992.58186896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.02856625
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96559375 eV

  energy without entropy =    -1008.96559375  energy(sigma->0) =    -1008.96559375


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




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


    POTLOK:  cpu time      0.5446: real time      0.5459
    SETDIJ:  cpu time      1.8946: real time      1.8991
    TRIAL :  cpu time      1.9243: real time      1.9292
    CORREC:  cpu time      3.2775: real time      3.2855
    CHARGE:  cpu time      0.1558: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.7981: real time      7.8171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3965784E-04  (-0.4257771E-04)
 number of electron     771.0000065 magnetization       0.9999999
 augmentation part      164.3586943 magnetization       0.0528654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.24173015
  Ewald energy   TEWEN  =     -3832.61656709
  -Hartree energ DENC   =    -65613.58423362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.57366782
  PAW double counting   =     84556.26646670   -91990.75052336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.37293628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96555409 eV

  energy without entropy =    -1008.96555409  energy(sigma->0) =    -1008.96555409


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




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


    POTLOK:  cpu time      0.4657: real time      0.4668
    SETDIJ:  cpu time      1.8960: real time      1.9005
    TRIAL :  cpu time      1.9952: real time      2.0002
    CORREC:  cpu time      3.3008: real time      3.3088
    CHARGE:  cpu time      0.1627: real time      0.1631
    --------------------------------------------
      LOOP:  cpu time      7.8216: real time      7.8407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4898080E-04  (-0.1260824E-04)
 number of electron     771.0000065 magnetization       0.9999999
 augmentation part      164.3600646 magnetization       0.0531300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.24173015
  Ewald energy   TEWEN  =     -3832.61656709
  -Hartree energ DENC   =    -65613.27703206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56027927
  PAW double counting   =     84556.02343427   -91990.40034658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.77394263
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96560307 eV

  energy without entropy =    -1008.96560307  energy(sigma->0) =    -1008.96560307


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




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


    POTLOK:  cpu time      0.4955: real time      0.4967
    SETDIJ:  cpu time      1.9111: real time      1.9156
    TRIAL :  cpu time      1.9737: real time      1.9787
    CORREC:  cpu time      3.3256: real time      3.3337
    CHARGE:  cpu time      0.1556: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      7.8627: real time      7.8822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1535899E-04  (-0.6125738E-05)
 number of electron     771.0000065 magnetization       0.9999999
 augmentation part      164.3607940 magnetization       0.0532183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.24173015
  Ewald energy   TEWEN  =     -3832.61656709
  -Hartree energ DENC   =    -65613.28427488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.55783819
  PAW double counting   =     84556.25753762   -91990.72310240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.67562163
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96561843 eV

  energy without entropy =    -1008.96561843  energy(sigma->0) =    -1008.96561843


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




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


    POTLOK:  cpu time      0.4677: real time      0.4688
    SETDIJ:  cpu time      1.9213: real time      1.9258
    TRIAL :  cpu time      1.9258: real time      1.9306
    CORREC:  cpu time      3.4224: real time      3.4307
    EDDIAG:  cpu time      0.5423: real time      0.5436
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      8.4337: real time      8.4543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4439600E-05  (-0.1974122E-05)
 number of electron     771.0000065 magnetization       0.9999999
 augmentation part      164.3608155 magnetization       0.0531848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.24173015
  Ewald energy   TEWEN  =     -3832.61656709
  -Hartree energ DENC   =    -65613.14422818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.54822513
  PAW double counting   =     84556.50238887   -91991.00722528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.76678807
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96562287 eV

  energy without entropy =    -1008.96562287  energy(sigma->0) =    -1008.96562287


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


  average scaling for gradient   0.6432


 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 -85.8938       2 -53.9180       3 -54.2080       4 -54.2271       5 -53.7819
       6 -51.7224       7 -51.9372       8 -52.4170       9 -51.7211      10-106.0252
      11-105.9017      12-105.4962      13-105.8730      14-105.3941      15-106.0301
      16-104.7932      17-106.0169      18-105.3543      19-105.6635      20-105.8073
      21-105.3492      22-104.7896      23-105.6302      24 -84.9051      25 -85.5399
      26 -85.2292      27 -86.0686      28 -85.4333      29 -85.2450      30 -85.0411
      31 -85.2913      32 -86.1393      33 -85.5301      34 -84.9045      35 -85.1901
      36 -85.0815      37 -85.4357      38-125.3226      39-125.5291      40-126.2610
      41-123.5462      42-125.5559      43-126.8453      44-125.2915      45-125.5830
      46-125.3112      47-125.5308      48-125.3990      49-123.9597      50-124.2685
      51-126.8835      52-123.5015      53-125.5765      54-125.2645      55-126.2106
      56-125.0704      57-125.6085      58-125.3725      59-123.4695      60-125.4849
      61-126.7597      62-124.1265      63-126.2473      64-125.3406      65-123.4608
      66-126.2825      67-123.8096      68-125.4090      69-125.3434      70-126.7944
      71-125.4315      72-125.0634      73-125.6159      74-125.0598      75-125.5840
      76-125.3484      77-125.0745      78-126.0612      79-125.9383      80-125.0782
      81-125.6771      82-125.6629      83-125.3092      84-125.0536      85-125.5484
      86-125.1137      87-125.3096      88-125.0573      89-125.3150      90-125.2927
      91-125.1116      92-125.3154      93-126.6339      94-125.1849      95-124.8497
      96-125.9244      97-125.4704      98-125.3491      99-123.6839     100-126.2202
     101-123.6827     102-126.3114     103-123.7940     104-125.3698     105-125.2922
     106-126.6333     107-125.9768     108-125.4439     109-125.1350
 
 
 
 E-fermi :   1.7204     XC(G=0):  -6.4965     alpha+bet : -5.9055

 Fermi energy:         1.7203620946

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1729      1.00000
      2    -140.1586      1.00000
      3    -139.8624      1.00000
      4    -139.7281      1.00000
      5    -138.3521      1.00000
      6    -137.8724      1.00000
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     15    -106.6315      1.00000
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     30     -94.1024      1.00000
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     50     -69.1290      1.00000
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    519       9.4032      0.00000
    520       9.4582      0.00000
 Fermi energy:         1.7203620946

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1729      1.00000
      2    -140.1585      1.00000
      3    -139.8623      1.00000
      4    -139.7282      1.00000
      5    -138.3513      1.00000
      6    -137.8723      1.00000
      7    -137.6560      1.00000
      8    -137.6551      1.00000
      9    -113.1447      1.00000
     10    -106.8541      1.00000
     11    -106.8494      1.00000
     12    -106.8411      1.00000
     13    -106.7243      1.00000
     14    -106.6975      1.00000
     15    -106.6314      1.00000
     16    -106.4869      1.00000
     17    -106.4545      1.00000
     18    -106.3199      1.00000
     19    -106.2165      1.00000
     20    -106.1772      1.00000
     21    -106.1723      1.00000
     22    -105.6173      1.00000
     23    -105.6134      1.00000
     24     -94.4258      1.00000
     25     -94.4079      1.00000
     26     -94.4062      1.00000
     27     -94.3893      1.00000
     28     -94.3416      1.00000
     29     -94.3260      1.00000
     30     -94.1023      1.00000
     31     -94.0925      1.00000
     32     -94.0489      1.00000
     33     -93.9672      1.00000
     34     -93.9563      1.00000
     35     -93.9091      1.00000
     36     -92.5933      1.00000
     37     -92.5684      1.00000
     38     -92.5449      1.00000
     39     -92.1213      1.00000
     40     -92.0780      1.00000
     41     -92.0637      1.00000
     42     -91.9169      1.00000
     43     -91.9155      1.00000
     44     -91.8538      1.00000
     45     -91.8535      1.00000
     46     -91.8435      1.00000
     47     -91.8434      1.00000
     48     -69.0850      1.00000
     49     -69.0418      1.00000
     50     -68.9969      1.00000
     51     -66.5957      1.00000
     52     -66.5893      1.00000
     53     -66.5870      1.00000
     54     -66.5816      1.00000
     55     -66.5773      1.00000
     56     -66.5745      1.00000
     57     -66.5723      1.00000
     58     -66.5684      1.00000
     59     -66.5479      1.00000
     60     -66.4657      1.00000
     61     -66.4578      1.00000
     62     -66.4393      1.00000
     63     -66.4375      1.00000
     64     -66.4289      1.00000
     65     -66.4098      1.00000
     66     -66.3872      1.00000
     67     -66.3602      1.00000
     68     -66.3321      1.00000
     69     -66.2427      1.00000
     70     -66.2175      1.00000
     71     -66.2053      1.00000
     72     -66.1949      1.00000
     73     -66.1860      1.00000
     74     -66.1474      1.00000
     75     -66.0760      1.00000
     76     -66.0556      1.00000
     77     -66.0143      1.00000
     78     -65.9735      1.00000
     79     -65.9543      1.00000
     80     -65.9331      1.00000
     81     -65.9289      1.00000
     82     -65.9116      1.00000
     83     -65.9086      1.00000
     84     -65.9060      1.00000
     85     -65.8729      1.00000
     86     -65.8671      1.00000
     87     -65.3880      1.00000
     88     -65.3853      1.00000
     89     -65.3484      1.00000
     90     -65.3410      1.00000
     91     -65.2998      1.00000
     92     -65.2978      1.00000
     93     -25.6805      1.00000
     94     -25.3632      1.00000
     95     -24.9680      1.00000
     96     -24.9609      1.00000
     97     -24.9424      1.00000
     98     -24.8918      1.00000
     99     -24.6900      1.00000
    100     -24.6414      1.00000
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    104     -24.3132      1.00000
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    110     -23.1746      1.00000
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    112     -22.9544      1.00000
    113     -22.8875      1.00000
    114     -22.8625      1.00000
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    117     -22.5911      1.00000
    118     -22.5499      1.00000
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    120     -22.4366      1.00000
    121     -22.3877      1.00000
    122     -22.3445      1.00000
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    131     -22.0277      1.00000
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    140     -21.9059      1.00000
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    143     -21.8451      1.00000
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    169     -13.0342      1.00000
    170     -12.6090      1.00000
    171     -12.1904      1.00000
    172     -12.1359      1.00000
    173     -12.0864      1.00000
    174     -12.0311      1.00000
    175     -11.8242      1.00000
    176     -11.8106      1.00000
    177     -11.7781      1.00000
    178     -11.5194      1.00000
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    180     -10.8369      1.00000
    181     -10.8242      1.00000
    182     -10.7838      1.00000
    183     -10.7050      1.00000
    184     -10.4857      1.00000
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    186     -10.2605      1.00000
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    188     -10.1591      1.00000
    189     -10.0323      1.00000
    190      -9.9995      1.00000
    191      -9.9577      1.00000
    192      -9.8717      1.00000
    193      -9.7869      1.00000
    194      -9.7736      1.00000
    195      -9.7098      1.00000
    196      -9.5713      1.00000
    197      -9.5409      1.00000
    198      -9.5131      1.00000
    199      -9.4098      1.00000
    200      -9.3643      1.00000
    201      -9.3258      1.00000
    202      -9.2610      1.00000
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    205      -9.0794      1.00000
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    207      -9.0024      1.00000
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    220      -8.4603      1.00000
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    222      -8.4084      1.00000
    223      -8.2880      1.00000
    224      -8.2282      1.00000
    225      -7.9698      1.00000
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    227      -7.6114      1.00000
    228      -7.5886      1.00000
    229      -7.4211      1.00000
    230      -7.3711      1.00000
    231      -7.3614      1.00000
    232      -7.3112      1.00000
    233      -7.1535      1.00000
    234      -7.1377      1.00000
    235      -7.0683      1.00000
    236      -7.0378      1.00000
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    238      -6.9578      1.00000
    239      -6.8492      1.00000
    240      -6.8204      1.00000
    241      -6.7628      1.00000
    242      -6.7139      1.00000
    243      -6.6657      1.00000
    244      -6.6332      1.00000
    245      -6.6114      1.00000
    246      -6.5706      1.00000
    247      -6.5515      1.00000
    248      -6.5316      1.00000
    249      -6.5153      1.00000
    250      -6.4906      1.00000
    251      -6.4842      1.00000
    252      -6.4672      1.00000
    253      -6.4276      1.00000
    254      -6.4021      1.00000
    255      -6.3836      1.00000
    256      -6.3687      1.00000
    257      -6.3647      1.00000
    258      -6.3149      1.00000
    259      -6.2922      1.00000
    260      -6.2869      1.00000
    261      -6.2583      1.00000
    262      -6.1798      1.00000
    263      -6.1441      1.00000
    264      -6.1041      1.00000
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    266      -5.9768      1.00000
    267      -5.9248      1.00000
    268      -5.8931      1.00000
    269      -5.8680      1.00000
    270      -5.8549      1.00000
    271      -5.8491      1.00000
    272      -5.8282      1.00000
    273      -5.8044      1.00000
    274      -5.7913      1.00000
    275      -5.7477      1.00000
    276      -5.7152      1.00000
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    278      -5.5869      1.00000
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    280      -5.4915      1.00000
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    282      -5.4526      1.00000
    283      -5.4370      1.00000
    284      -5.4102      1.00000
    285      -5.3976      1.00000
    286      -5.3585      1.00000
    287      -5.3543      1.00000
    288      -5.3394      1.00000
    289      -5.3286      1.00000
    290      -5.2947      1.00000
    291      -5.2776      1.00000
    292      -5.2563      1.00000
    293      -5.2402      1.00000
    294      -5.1924      1.00000
    295      -5.1593      1.00000
    296      -5.1528      1.00000
    297      -5.1430      1.00000
    298      -5.1281      1.00000
    299      -5.1175      1.00000
    300      -5.1137      1.00000
    301      -5.0999      1.00000
    302      -5.0887      1.00000
    303      -5.0695      1.00000
    304      -5.0401      1.00000
    305      -5.0190      1.00000
    306      -5.0050      1.00000
    307      -4.9658      1.00000
    308      -4.9597      1.00000
    309      -4.9172      1.00000
    310      -4.8736      1.00000
    311      -4.8625      1.00000
    312      -4.7859      1.00000
    313      -4.7694      1.00000
    314      -4.7106      1.00000
    315      -4.6670      1.00000
    316      -4.6481      1.00000
    317      -4.6263      1.00000
    318      -4.5846      1.00000
    319      -4.5371      1.00000
    320      -4.5172      1.00000
    321      -4.5034      1.00000
    322      -4.4780      1.00000
    323      -4.3994      1.00000
    324      -4.3510      1.00000
    325      -4.3439      1.00000
    326      -4.3013      1.00000
    327      -4.2964      1.00000
    328      -4.2809      1.00000
    329      -4.2241      1.00000
    330      -4.2144      1.00000
    331      -4.1868      1.00000
    332      -4.1675      1.00000
    333      -4.1284      1.00000
    334      -4.1038      1.00000
    335      -4.0847      1.00000
    336      -4.0611      1.00000
    337      -4.0483      1.00000
    338      -4.0368      1.00000
    339      -4.0263      1.00000
    340      -4.0084      1.00000
    341      -4.0002      1.00000
    342      -3.9528      1.00000
    343      -3.9242      1.00000
    344      -3.9067      1.00000
    345      -3.8762      1.00000
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    347      -3.8475      1.00000
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    349      -3.8048      1.00000
    350      -3.7974      1.00000
    351      -3.7819      1.00000
    352      -3.7393      1.00000
    353      -3.6720      1.00000
    354      -3.6549      1.00000
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    356      -3.5982      1.00000
    357      -3.5574      1.00000
    358      -3.5380      1.00000
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    360      -3.4901      1.00000
    361      -3.4518      1.00000
    362      -3.4037      1.00000
    363      -3.3775      1.00000
    364      -3.3691      1.00000
    365      -3.3670      1.00000
    366      -3.3187      1.00000
    367      -3.3016      1.00000
    368      -3.2542      1.00000
    369      -3.2374      1.00000
    370      -3.1903      1.00000
    371      -3.0155      1.00000
    372      -2.9239      1.00000
    373      -2.8669      1.00000
    374      -2.7693      1.00000
    375      -2.6608      1.00000
    376      -2.6229      1.00000
    377      -2.5947      1.00000
    378      -2.5272      1.00000
    379      -2.2073      1.00000
    380      -2.1291      1.00000
    381       0.3413      1.00000
    382       0.3866      1.00000
    383       0.3958      1.00000
    384       0.4429      1.00000
    385       0.6438      1.00000
    386       2.7099      0.00000
    387       3.4523      0.00000
    388       4.0430      0.00000
    389       4.1481      0.00000
    390       4.5598      0.00000
    391       4.6402      0.00000
    392       4.7101      0.00000
    393       4.7548      0.00000
    394       4.8874      0.00000
    395       5.0985      0.00000
    396       5.1753      0.00000
    397       5.2584      0.00000
    398       5.2874      0.00000
    399       5.3389      0.00000
    400       5.4155      0.00000
    401       5.4829      0.00000
    402       5.4984      0.00000
    403       5.5688      0.00000
    404       5.5883      0.00000
    405       5.6330      0.00000
    406       5.7030      0.00000
    407       5.9535      0.00000
    408       6.0368      0.00000
    409       6.1078      0.00000
    410       6.1754      0.00000
    411       6.1884      0.00000
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    413       6.2821      0.00000
    414       6.3262      0.00000
    415       6.3740      0.00000
    416       6.4243      0.00000
    417       6.4769      0.00000
    418       6.4833      0.00000
    419       6.5461      0.00000
    420       6.5664      0.00000
    421       6.5952      0.00000
    422       6.6107      0.00000
    423       6.6738      0.00000
    424       6.7106      0.00000
    425       6.7630      0.00000
    426       6.7800      0.00000
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    428       6.8325      0.00000
    429       6.8417      0.00000
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    431       6.8973      0.00000
    432       6.9273      0.00000
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    450       7.3858      0.00000
    451       7.4122      0.00000
    452       7.4428      0.00000
    453       7.4925      0.00000
    454       7.5060      0.00000
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    480       8.2132      0.00000
    481       8.2521      0.00000
    482       8.2660      0.00000
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    485       8.3571      0.00000
    486       8.3979      0.00000
    487       8.4068      0.00000
    488       8.4397      0.00000
    489       8.4842      0.00000
    490       8.5415      0.00000
    491       8.5620      0.00000
    492       8.5937      0.00000
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    494       8.6582      0.00000
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    508       9.0081      0.00000
    509       9.0344      0.00000
    510       9.1322      0.00000
    511       9.1515      0.00000
    512       9.2084      0.00000
    513       9.2428      0.00000
    514       9.2568      0.00000
    515       9.2705      0.00000
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    518       9.3640      0.00000
    519       9.4171      0.00000
    520       9.4639      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
-79.954  15.922 -16.220  -0.015   0.015  -0.002  -0.014   0.013
 15.922   3.732  -6.565   0.009  -0.002  -0.006   0.009  -0.001
-16.220  -6.565  15.484  -0.011   0.003   0.008  -0.003   0.003
 -0.015   0.009  -0.011 -72.762  -0.012  -0.004 -63.446  -0.010
  0.015  -0.002   0.003  -0.012 -72.796  -0.009  -0.010 -63.476
 -0.002  -0.006   0.008  -0.004  -0.009 -72.771  -0.004  -0.007
 -0.014   0.009  -0.003 -63.446  -0.010  -0.004 -55.376  -0.009
  0.013  -0.001   0.003  -0.010 -63.476  -0.007  -0.009 -55.402
 -0.002  -0.006   0.005  -0.004  -0.007 -63.452  -0.004  -0.006
 -0.038  -0.013   0.047   8.856  -0.006  -0.001   5.242  -0.005
  0.005  -0.003   0.007  -0.006   8.850  -0.007  -0.005   5.244
  0.022   0.013  -0.029  -0.001  -0.007   8.855   0.007  -0.007
 -0.009  -0.002  -0.044   0.004   0.001  -0.021   0.000   0.001
 -0.013   0.002  -0.003   0.010  -0.020   0.001   0.009  -0.017
 -0.021  -0.001  -0.025   0.011   0.013   0.000   0.008   0.012
 -0.010   0.003  -0.004   0.001   0.005   0.009   0.001   0.005
 -0.003   0.001   0.012   0.019  -0.000   0.000   0.017  -0.000
 -0.020  -0.011   0.081  -0.018  -0.000   0.038  -0.014  -0.000
  0.011  -0.002   0.002  -0.007   0.016  -0.000  -0.006   0.017
 -0.000  -0.007   0.049  -0.019  -0.008   0.014  -0.016  -0.007
  0.011  -0.002  -0.002  -0.000   0.000  -0.007  -0.000  -0.002
  0.010   0.002  -0.023  -0.011  -0.000  -0.007  -0.013  -0.000
  0.032   0.035  -0.013   0.032  -0.000  -0.052   0.032  -0.000
 -0.010   0.001  -0.002   0.003  -0.017  -0.000   0.002  -0.015
  0.013   0.022  -0.010   0.025   0.002  -0.028   0.024   0.001
 -0.012  -0.001  -0.001  -0.000   0.001   0.004  -0.000  -0.000
 -0.012  -0.009   0.002   0.009   0.000   0.017   0.007   0.001
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.005  -0.000
  0.000   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.008   0.001  -0.022  -0.002   0.000  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.000   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.009   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.013  -0.000   0.033   0.001  -0.022   0.026   0.001
 -0.001  -0.001   0.000   0.004   0.017   0.005   0.003   0.017
  0.004   0.006   0.001   0.001   0.006   0.017   0.004   0.005
 -0.002  -0.001   0.000  -0.003   0.024  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.003  -0.008   0.013   0.002
  0.001   0.001   0.000  -0.003  -0.001   0.000  -0.002  -0.002
 -0.001  -0.004  -0.002  -0.006  -0.001  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.922  15.883 -16.217  -0.001   0.015  -0.021   0.000   0.013
 15.883   3.754  -6.501   0.001  -0.002   0.005  -0.000  -0.001
-16.217  -6.501  15.864   0.027   0.002  -0.035   0.016   0.003
 -0.001   0.001   0.027 -72.661  -0.004   0.015 -63.362  -0.004
  0.015  -0.002   0.002  -0.004 -72.685  -0.002  -0.004 -63.392
 -0.021   0.005  -0.035   0.015  -0.002 -72.680   0.002  -0.002
  0.000  -0.000   0.016 -63.362  -0.004   0.002 -55.303  -0.003
  0.013  -0.001   0.003  -0.004 -63.392  -0.002  -0.003 -55.335
 -0.020   0.006  -0.020   0.002  -0.002 -63.373  -0.006  -0.002
  0.007   0.002  -0.034   8.875  -0.000   0.110   5.262   0.000
  0.004  -0.003   0.010  -0.000   8.946   0.001   0.000   5.343
 -0.031  -0.005   0.049   0.110   0.001   8.814   0.121   0.001
  0.008  -0.057   0.067  -0.013   0.000  -0.000  -0.009   0.000
 -0.004  -0.000   0.001   0.011  -0.022   0.000   0.010  -0.021
 -0.014  -0.031   0.037   0.002   0.012   0.014   0.003   0.011
 -0.002  -0.000   0.003   0.000   0.007   0.010   0.000   0.009
 -0.008   0.015  -0.017   0.025  -0.000  -0.003   0.024  -0.001
 -0.092   0.029   0.125   0.015   0.001   0.000   0.013   0.000
  0.003  -0.000  -0.000  -0.007   0.012   0.001  -0.006   0.009
 -0.038   0.015   0.074  -0.001  -0.007  -0.010  -0.001  -0.005
  0.002   0.000  -0.002   0.001   0.004  -0.008   0.000   0.006
  0.030  -0.008  -0.036  -0.014  -0.000   0.006  -0.010   0.000
  0.168   0.071  -0.035  -0.041  -0.001   0.028  -0.040  -0.001
 -0.001   0.001   0.000   0.003   0.016  -0.001   0.001   0.017
  0.088   0.043  -0.023  -0.015  -0.001   0.022  -0.015  -0.002
  0.000  -0.000  -0.001  -0.001  -0.033   0.004  -0.001  -0.034
 -0.048  -0.018   0.008  -0.014   0.001  -0.030  -0.015   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.001
  0.001   0.000  -0.002  -0.000  -0.018   0.000  -0.000  -0.013
 -0.002  -0.001  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.001  -0.017   0.001   0.001  -0.013
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.014  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.002   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.022  -0.000
 -0.008   0.002  -0.008  -0.060  -0.002   0.084  -0.061  -0.002
 -0.001  -0.001  -0.000   0.000   0.007  -0.000   0.000   0.018
  0.004  -0.002   0.003   0.045   0.003  -0.042   0.048   0.003
 -0.002  -0.002  -0.000  -0.002   0.016  -0.003  -0.002   0.024
 -0.010  -0.002  -0.006  -0.042   0.000   0.061  -0.044  -0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.002   0.003  -0.002  -0.036   0.002   0.037  -0.049   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.122  -0.001   0.115   0.013  -0.015  -0.123  -0.015   0.016   0.005   0.000  -0.002   0.259   0.004   0.163  -0.003
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.115  -0.002   2.354  -0.008  -0.403  -0.393   0.009   0.431   0.012  -0.000  -0.011  -0.053   0.012  -0.036   0.003
 -0.000   0.013   0.000  -0.008   2.029   0.011   0.009  -0.048  -0.012  -0.000   0.003   0.000   0.012  -0.015   0.033   0.075
 -0.001  -0.015   0.002  -0.403   0.011   2.545   0.431  -0.012  -0.598  -0.011   0.000   0.017   0.111   0.004   0.073   0.003
 -0.000  -0.123   0.002  -0.393   0.009   0.431   0.440  -0.010  -0.459  -0.012   0.000   0.012   0.057  -0.013   0.039  -0.003
  0.000  -0.015  -0.000   0.009  -0.048  -0.012  -0.010   0.074   0.012   0.000  -0.002  -0.000  -0.013   0.016  -0.036  -0.082
  0.001   0.016  -0.002   0.431  -0.012  -0.598  -0.459   0.012   0.658   0.012  -0.000  -0.017  -0.121  -0.005  -0.079  -0.004
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.012   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.017   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002  -0.000
  0.001   0.259  -0.000  -0.053   0.012   0.111   0.057  -0.013  -0.121  -0.002   0.000   0.003   1.912  -0.002  -0.053  -0.006
  0.000   0.004   0.000   0.012  -0.015   0.004  -0.013   0.016  -0.005   0.000  -0.001   0.000  -0.002   2.004  -0.000  -0.002
  0.000   0.163  -0.000  -0.036   0.033   0.073   0.039  -0.036  -0.079  -0.001   0.001   0.002  -0.053  -0.000   1.967  -0.005
 -0.000  -0.003   0.000   0.003   0.075   0.003  -0.003  -0.082  -0.004   0.000   0.003  -0.000  -0.006  -0.002  -0.005   1.998
 -0.000  -0.066   0.000   0.036  -0.008  -0.024  -0.040   0.008   0.026   0.002  -0.000  -0.000   0.022  -0.000   0.012   0.000
  0.001  -0.019  -0.000   0.041  -0.001  -0.051  -0.045   0.001   0.055   0.001  -0.000  -0.001  -0.008   0.000   0.002   0.001
 -0.000   0.000  -0.000   0.001  -0.003  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.012  -0.000   0.001
  0.001  -0.011  -0.000   0.023   0.000  -0.031  -0.025  -0.000   0.033   0.001   0.000  -0.001   0.002  -0.000  -0.007   0.001
 -0.000   0.003  -0.000   0.000   0.004   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.006   0.001   0.021   0.007  -0.001  -0.024  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.007  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003   0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.000  -0.020   0.000   0.031   0.017  -0.001  -0.026  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.000   0.000  -0.003  -0.001  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.013  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.002   0.005   0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002
 -0.001  -0.000   0.000  -0.013  -0.000   0.019   0.012  -0.000  -0.016  -0.000   0.000   0.000  -0.001  -0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.000   0.001   0.000  -0.016   0.000   0.005   0.010  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.637  -0.001   0.320  -0.013  -0.323  -0.348   0.014   0.352   0.010  -0.000  -0.010  -0.242  -0.005  -0.136  -0.011
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.320  -0.001   0.143  -0.003  -0.136  -0.158   0.003   0.155   0.004  -0.000  -0.004  -0.113  -0.002  -0.065  -0.005
 -0.000  -0.013   0.000  -0.003   0.007   0.004   0.003  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.044  -0.005  -0.037
 -0.001  -0.323   0.001  -0.136   0.004   0.152   0.155  -0.004  -0.171  -0.004   0.000   0.004   0.125   0.002   0.073   0.001
 -0.000  -0.348   0.001  -0.158   0.003   0.155   0.173  -0.004  -0.177  -0.005   0.000   0.005   0.123   0.002   0.070   0.005
  0.000   0.014  -0.000   0.003  -0.004  -0.004  -0.004   0.000   0.004   0.000   0.000  -0.000   0.002  -0.047   0.006   0.041
  0.001   0.352  -0.001   0.155  -0.004  -0.171  -0.177   0.004   0.192   0.005  -0.000  -0.006  -0.136  -0.002  -0.080  -0.002
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.242   0.002  -0.113  -0.002   0.125   0.123   0.002  -0.136  -0.004  -0.000   0.005   0.073   0.002   0.045   0.003
 -0.000  -0.005   0.000  -0.002   0.044   0.002   0.002  -0.047  -0.002  -0.000   0.002   0.000   0.002  -0.004   0.001   0.000
 -0.000  -0.136   0.001  -0.065  -0.005   0.073   0.070   0.006  -0.080  -0.002  -0.000   0.003   0.045   0.001   0.023   0.002
 -0.000  -0.011   0.000  -0.005  -0.037   0.001   0.005   0.041  -0.002  -0.000  -0.002   0.000   0.003   0.000   0.002  -0.003
  0.000   0.063  -0.000  -0.023  -0.001  -0.068   0.025   0.001   0.074  -0.001  -0.000  -0.003  -0.018  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.009  -0.008   0.000   0.009   0.000  -0.000  -0.000  -0.002  -0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004   0.000  -0.005  -0.004   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.005  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.001  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.003   0.000  -0.005  -0.000
  0.000  -0.000  -0.000   0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002   0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.000   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      0.0047: real time      0.0047
    FORNL :  cpu time      0.2690: real time      0.2696
    STRESS:  cpu time      2.8465: real time      2.8532
    FORCOR:  cpu time      0.4277: real time      0.4287
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   961.24173   961.24173   961.24173
  Ewald    -222.81756 -1810.91155 -1799.22291   942.25563  1072.68831   792.62658
  Hartree 22865.74229 21377.60575 21369.75578   948.22509   992.31372   712.78646
  E(xc)   -4580.98888 -4581.06226 -4580.36051     0.31238    -0.22743     0.25101
  Local  -37992.46163-34921.59592-34931.68480 -1899.14794 -2060.14004 -1503.82132
  n-local   424.32642   430.48031   418.03342    -1.76123    10.01007     2.30445
  augment  3759.86881  3761.15289  3763.29023     2.40745    -0.55722     0.42742
  Kinetic 14785.76355 14784.14038 14799.47777     7.53509   -14.09878    -4.77999
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.67473     1.05133     0.53071    -0.17353    -0.01139    -0.20541
  in kB       0.45396     0.70734     0.35706    -0.11675    -0.00766    -0.13820
  external pressure =        0.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.33
      direct lattice vectors                 reciprocal lattice vectors
    13.702333443  0.063404956  0.033682224     0.072787355  0.041916781 -0.000425615
    -6.800745729 11.809753494  0.043609163    -0.000389657  0.084453088 -0.000461159
     0.039564049  0.080328099 14.677236048    -0.000165879 -0.000347121  0.068135066

  length of vectors
    13.702521537 13.627997719 14.677509187     0.083995218  0.084455246  0.068136152


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.593E+03 -.445E+03   0.106E+04 -.600E+03 0.445E+03   -.311E+01 0.628E+01 0.298E-01
   -.990E+02 0.194E+03 -.255E+03   0.102E+03 -.190E+03 0.255E+03   -.253E+01 -.477E+01 -.338E+00
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 -----------------------------------------------------------------------------------------------
   -.850E+01 0.379E+01 -.464E+01   -.881E-12 0.114E-12 -.412E-12   0.847E+01 -.412E+01 0.527E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.50033      6.56141      9.84828        -0.029069     -0.041228      0.104003
      1.55320      5.22939     11.35875        -0.002490     -0.001473      0.004622
      8.42734      1.29552      6.44255        -0.010446     -0.008420     -0.009860
     -1.49169     10.67598      8.28751         0.000442      0.009644      0.001223
      5.38911      6.71381      3.33098        -0.005050      0.002975     -0.007873
     -2.99907      8.00563      8.17356         0.011680     -0.012272     -0.003206
      3.74813      4.06881      3.39592        -0.000218     -0.003007     -0.013686
      3.19326      7.88841     11.31047        -0.008149     -0.000289     -0.003231
      9.93980      3.95549      6.56866         0.026758      0.004123      0.020638
     -3.63758     11.86962     13.18965        -0.004787     -0.002539     -0.001037
     -1.50453      2.76506     13.08954         0.004490     -0.004158     -0.001356
      5.37953      9.18537     13.22130        -0.001555     -0.009668     -0.002654
      8.44038      9.18815      1.64984         0.000466     -0.010600     -0.002761
      1.56537      2.76896      1.50139        -0.000469      0.004633      0.000357
     10.57357      0.08405      1.54905        -0.004726      0.004680     -0.002378
     -1.49689      5.27792      8.21975         0.006984     -0.000540      0.000298
      3.14969      7.86570      8.24882        -0.007074      0.014427      0.024284
      9.96404      3.91609      3.40934         0.004890     -0.006204      0.003403
      5.28424      1.31932      3.42186        -0.005227     -0.005880     -0.006711
      1.65616     10.63924     11.28958         0.003868     -0.010735     -0.000306
     -3.02652      8.03553     11.32196        -0.003463      0.003333     -0.013072
      8.43460      6.68498      6.52385         0.002434      0.009501      0.008980
      3.79828      4.09941      6.44102        -0.001566      0.006884     -0.014660
     -1.50270      2.69468      1.60542         0.024581     -0.019831     -0.019168
     -1.42763     10.73309     11.41187         0.038954      0.014790     -0.009903
     -1.46251      5.30446     11.42536         0.027270     -0.048430     -0.043453
      5.36103      1.31750      6.51625         0.038580     -0.068306     -0.017632
      5.38198      9.16034      1.66840         0.016586     -0.040731     -0.019944
      5.39403      6.80118      6.42470         0.009229      0.027442      0.007048
     -3.68539     11.80186      1.58086         0.019737      0.010080      0.004007
      1.54184      5.16813      8.26998        -0.084875      0.007838      0.010702
      1.57744     10.66208      8.21589        -0.004445     -0.006367     -0.012218
      8.36548      1.22361      3.31385        -0.004301     -0.018412      0.001953
      8.43982      9.25753     13.12966        -0.033421      0.021470      0.000527
      8.40984      6.65009      3.30409        -0.014118      0.033888     -0.007411
     10.63016      0.14949     13.15254        -0.004898      0.006091     -0.001493
      1.55375      2.79155     13.04741        -0.035556      0.029552     -0.015238
     11.71685      1.32881      1.93068         0.008979      0.012094      0.009471
     -1.87611      9.32424     11.71940         0.007954      0.003794      0.002457
      0.03567      5.50407     11.88787        -0.010897     -0.000908      0.003610
     -1.80073      6.94963      8.00975         0.006851      0.007939      0.006088
      1.92483      6.63464      8.10408        -0.016947     -0.009245      0.005136
      6.86207      1.54668      6.86358        -0.023304      0.003682      0.002498
      4.90822     10.87970     13.17485         0.004555      0.018471      0.016884
      6.78795      9.49389      2.14915        -0.026866      0.003948      0.004840
     -4.78489     10.62678     12.81002        -0.009516     -0.013915     -0.012790
      8.81955      2.62803      2.99181        -0.003259     -0.005682     -0.014880
      5.02062      5.34215      6.61592         0.000201     -0.016445      0.006388
      4.92869      2.97140      3.36696         0.003610      0.010838      0.001233
      2.01945      8.98081     11.24945        -0.014611      0.007381     -0.013065
      0.07880     10.41608      7.87428         0.022728     -0.001015     -0.004639
      8.74557      5.01451      6.73801        -0.009059      0.001363     -0.003342
      0.14416      2.45952     12.57200         0.032079      0.005139     -0.000315
      2.04624      1.08013      1.55625         0.004110     -0.024418     -0.007219
      6.91774      6.46380      2.81880         0.003214      0.001675      0.000810
     11.32507      3.77611      2.34358        -0.003147      0.015838      0.000894
     -2.28761     11.77492     12.09510         0.008966      0.002539     -0.009566
     -2.05274      4.17886     12.25629        -0.004376      0.026567     -0.012626
     11.16701      4.20747      7.54337        -0.010818     -0.000213     -0.012844
      4.33965      7.74333      6.99059        -0.004039     -0.004144      0.010064
      4.84895      0.26178      7.52599         0.000806      0.021296     -0.018453
      4.30191      8.17952     12.40068        -0.006885      0.012811      0.012220
      4.80288      8.02777      2.56219         0.004326      0.017672     -0.004284
      4.26531      0.30182      2.47830        -0.031177     -0.007750     -0.024215
     -4.21615      7.75323      7.18667         0.002017     -0.002819     -0.007545
      2.12910      3.92361     12.14400         0.005440     -0.016481      0.012633
      2.61822      3.80096      2.31164         0.008598     -0.002577     -0.001187
      2.68086     11.62062     12.26094         0.035415     -0.003125      0.019275
      9.00766      7.78497      2.48742        -0.000691     -0.026064      0.012560
      2.08780     11.69747      7.18705        -0.000952     -0.013677      0.007531
      2.57661      4.24285      7.66957         0.010582     -0.013457     -0.004407
     -4.37518      8.18173     12.40035         0.003508     -0.012189      0.000077
      9.22947      0.17192      2.64761        -0.015924      0.003484      0.014695
     -0.07075      2.83342      2.08897        -0.019605      0.001035      0.002221
      0.01795     10.94691     11.79695        -0.038708      0.000116      0.000697
     -2.17572      6.58561     11.76435        -0.004260      0.011070      0.003507
      0.16703      4.91117      7.71540         0.053684      0.002718      0.010961
      2.33509      9.39310      7.97189        -0.015878      0.027838     -0.000766
      4.61273      2.58112      6.78581        -0.014082      0.019677      0.003272
      7.01172      9.11360     12.62849         0.029956     -0.002866     -0.002849
      4.46494     10.34017      1.87223         0.000392      0.000400     -0.009594
      2.46886      1.61052     12.84065         0.005273     -0.004658      0.000852
      9.12467      5.37073      2.95595         0.001030     -0.000129     -0.005178
      6.76447      7.10078      6.96970        -0.014029      0.004048      0.003483
      6.92552      0.99540      2.92629         0.023762      0.000270     -0.009270
     -2.37520      9.49968      7.76606        -0.001320      0.007630     -0.005519
      2.48973      6.45451     11.66730         0.001425     -0.001947      0.001788
      4.45606      5.50002      2.99301         0.010401      0.020086     -0.007466
     11.23017      1.46872     12.68125        -0.005904     -0.020814     -0.004631
     -4.30256     10.48867      2.04347         0.011498      0.016590      0.004558
      9.32003      2.46013      6.97330         0.009925      0.000416      0.010002
     -1.58451      2.96215      0.10444         0.000213     -0.006805      0.026018
     -1.56426     11.00171      9.87111         0.003814      0.003721      0.016042
     -1.46075      4.94985      9.96496         0.001607      0.002268      0.048105
      3.87000      7.78440      9.82139         0.015200     -0.015785     -0.011813
      5.22967      0.76558      5.11815         0.006657      0.005204      0.032033
      5.37796      8.65670      0.24220         0.013951     -0.004442      0.041946
     -3.13017     11.65197      0.15600        -0.002425     -0.008342      0.016431
     10.40299      3.82265      5.03599         0.003781     -0.009521     -0.008743
      5.40936      7.12815      4.89371        -0.005128      0.001425     -0.002750
     -3.47348      8.14098      9.69972        -0.007631      0.007045      0.000389
      1.52025      4.81750      9.79577         0.000699     -0.004534     -0.022722
      3.14053      4.18343      4.87847        -0.004329      0.008695      0.006931
     10.07667      0.30264     14.57694        -0.000207      0.011402     -0.018461
      8.50585      8.99003     14.63127         0.000045      0.005554     -0.013761
      8.50005      0.97838      4.85838        -0.004734      0.005955     -0.020027
      1.71026     11.23238      9.60601        -0.005553      0.010295     -0.016079
      1.55818      3.29446     14.47252        -0.003879      0.005915     -0.012875
      8.40426      6.98689      4.76724         0.001843      0.005800     -0.017515
 -----------------------------------------------------------------------------------
    total drift:                               -0.024408     -0.330082      0.637099


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96562287 eV

  energy  without entropy=    -1008.96562287  energy(sigma->0) =    -1008.96562287
 
 d Force = 0.7369008E-04[ 0.288E-04, 0.119E-03]  d Energy = 0.1160384E-03-0.423E-04
 d Force =-0.1189914E+01[-0.119E+01,-0.119E+01]  d Ewald  =-0.1177776E+01-0.121E-01


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


    POTLOK:  cpu time      2.4450: real time      2.4530


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


 stress matrix after NEB project (eV)
      0.67473     -0.17048     -0.20541
     -0.17353      1.05133     -0.01451
     -0.20455     -0.01139      0.53071
  FORCES: max atom, RMS     0.115591    0.028185
  FORCE total and by dimension    0.294258    0.104003
  Stress total and by dimension    1.409170    1.051330


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


    WAVPRE:  cpu time      0.0205: real time      0.0207
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      45230.01 KBytes
  max/ min on nodes  :       1538.70        989.92

    ORTHCH:  cpu time      0.1778: real time      0.1782
    POTLOK:  cpu time      2.4535: real time      2.4593
    EDDIAG:  cpu time      0.5194: real time      0.5206
     LOOP+:  cpu time     80.1611: real time     80.3632


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




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


    TRIAL :  cpu time      2.9324: real time      2.9393
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9400: real time      2.9469

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.1231485E-03  (-0.2748680E-01)
 number of electron     771.0000065 magnetization       0.9999999
 augmentation part      164.3608155 magnetization       0.0531848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.03994508
  Ewald energy   TEWEN  =     -3836.86385596
  -Hartree energ DENC   =    -65604.10702605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.25362709
  PAW double counting   =     84556.63374465   -91991.14885824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21883.04991345
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96549528 eV

  energy without entropy =    -1008.96549528  energy(sigma->0) =    -1008.96549528


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




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


    TRIAL :  cpu time      3.2993: real time      3.3071
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3004: real time      3.3085

 eigenvalue-minimisations  :  3410
 total energy-change (2. order) :-0.5899059E-03  (-0.5899060E-03)
 number of electron     771.0000065 magnetization       0.9999999
 augmentation part      164.3608155 magnetization       0.0531848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.03994508
  Ewald energy   TEWEN  =     -3836.86385596
  -Hartree energ DENC   =    -65604.10702605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.25362709
  PAW double counting   =     84556.63374465   -91991.14885824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21883.05050336
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96608519 eV

  energy without entropy =    -1008.96608519  energy(sigma->0) =    -1008.96608519


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




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


    TRIAL :  cpu time      3.3912: real time      3.3992
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3924: real time      3.4007

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.6973803E-04  (-0.6973845E-04)
 number of electron     771.0000065 magnetization       0.9999999
 augmentation part      164.3608155 magnetization       0.0531848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.03994508
  Ewald energy   TEWEN  =     -3836.86385596
  -Hartree energ DENC   =    -65604.10702605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.25362709
  PAW double counting   =     84556.63374465   -91991.14885824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21883.05057309
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96615492 eV

  energy without entropy =    -1008.96615492  energy(sigma->0) =    -1008.96615492


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




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


    TRIAL :  cpu time      2.2629: real time      2.2682
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2643: real time      2.2697

 eigenvalue-minimisations  :  1930
 total energy-change (2. order) :-0.3238471E-05  (-0.3237991E-05)
 number of electron     771.0000065 magnetization       0.9999999
 augmentation part      164.3608155 magnetization       0.0531848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.03994508
  Ewald energy   TEWEN  =     -3836.86385596
  -Hartree energ DENC   =    -65604.10702605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.25362709
  PAW double counting   =     84556.63374465   -91991.14885824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21883.05057633
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96615816 eV

  energy without entropy =    -1008.96615816  energy(sigma->0) =    -1008.96615816


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




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


    TRIAL :  cpu time      1.8757: real time      1.8802
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1558: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      2.0330: real time      2.0379

 eigenvalue-minimisations  :  1460
 total energy-change (2. order) :-0.6894697E-06  (-0.6891564E-06)
 number of electron     771.0000075 magnetization       1.0000000
 augmentation part      164.3519355 magnetization       0.0519418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.03994508
  Ewald energy   TEWEN  =     -3836.86385596
  -Hartree energ DENC   =    -65604.10702605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.25362709
  PAW double counting   =     84556.63374465   -91991.14885824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21883.05057702
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96615885 eV

  energy without entropy =    -1008.96615885  energy(sigma->0) =    -1008.96615885


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




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


    POTLOK:  cpu time      0.4720: real time      0.4731
    SETDIJ:  cpu time      1.8107: real time      1.8149
    TRIAL :  cpu time      2.2202: real time      2.2257
    CORREC:  cpu time      3.2872: real time      3.2953
    CHARGE:  cpu time      0.1542: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.9454: real time      7.9647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8166790E-03  (-0.2010339E-03)
 number of electron     771.0000075 magnetization       1.0000000
 augmentation part      164.3485940 magnetization       0.0518317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.03994508
  Ewald energy   TEWEN  =     -3836.86385596
  -Hartree energ DENC   =    -65611.93557913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71691714
  PAW double counting   =     84542.58661344   -91976.60345711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21876.18276723
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96534217 eV

  energy without entropy =    -1008.96534217  energy(sigma->0) =    -1008.96534217


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




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


    POTLOK:  cpu time      0.4679: real time      0.4690
    SETDIJ:  cpu time      1.8654: real time      1.8698
    TRIAL :  cpu time      1.8986: real time      1.9034
    CORREC:  cpu time      3.2709: real time      3.2788
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.6597: real time      7.6787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2061405E-03  (-0.1382705E-03)
 number of electron     771.0000075 magnetization       1.0000000
 augmentation part      164.3497515 magnetization       0.0515706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.03994508
  Ewald energy   TEWEN  =     -3836.86385596
  -Hartree energ DENC   =    -65611.12788766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68195181
  PAW double counting   =     84542.04065262   -91975.74026083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.27293498
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96554831 eV

  energy without entropy =    -1008.96554831  energy(sigma->0) =    -1008.96554831


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




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


    POTLOK:  cpu time      0.4675: real time      0.4686
    SETDIJ:  cpu time      1.8777: real time      1.8821
    TRIAL :  cpu time      2.0038: real time      2.0088
    CORREC:  cpu time      3.4334: real time      3.4417
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.9393: real time      7.9590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1289686E-03  (-0.3028582E-04)
 number of electron     771.0000075 magnetization       1.0000000
 augmentation part      164.3478094 magnetization       0.0519157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.03994508
  Ewald energy   TEWEN  =     -3836.86385596
  -Hartree energ DENC   =    -65609.61895908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.58073998
  PAW double counting   =     84544.77194074   -91978.74490693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.40742272
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96567728 eV

  energy without entropy =    -1008.96567728  energy(sigma->0) =    -1008.96567728


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




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


    POTLOK:  cpu time      0.4735: real time      0.4746
    SETDIJ:  cpu time      1.8672: real time      1.8716
    TRIAL :  cpu time      1.9479: real time      1.9528
    CORREC:  cpu time      3.2870: real time      3.2951
    CHARGE:  cpu time      0.2018: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time      7.7784: real time      7.7976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1296561E-04  (-0.3135659E-04)
 number of electron     771.0000075 magnetization       1.0000000
 augmentation part      164.3437154 magnetization       0.0523173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.03994508
  Ewald energy   TEWEN  =     -3836.86385596
  -Hartree energ DENC   =    -65609.30931201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.55776715
  PAW double counting   =     84545.63901917   -91979.62470069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.68139459
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96569025 eV

  energy without entropy =    -1008.96569025  energy(sigma->0) =    -1008.96569025


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




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


    POTLOK:  cpu time      0.5459: real time      0.5472
    SETDIJ:  cpu time      1.8829: real time      1.8874
    TRIAL :  cpu time      1.9663: real time      1.9712
    CORREC:  cpu time      3.3136: real time      3.3217
    CHARGE:  cpu time      0.1557: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      7.8657: real time      7.8911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9923504E-05  (-0.2098554E-04)
 number of electron     771.0000075 magnetization       1.0000000
 augmentation part      164.3421439 magnetization       0.0522231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.03994508
  Ewald energy   TEWEN  =     -3836.86385596
  -Hartree energ DENC   =    -65608.74674545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52181996
  PAW double counting   =     84546.54217887   -91980.43352204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.30236222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96570017 eV

  energy without entropy =    -1008.96570017  energy(sigma->0) =    -1008.96570017


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




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


    POTLOK:  cpu time      0.4684: real time      0.4695
    SETDIJ:  cpu time      1.8712: real time      1.8756
    TRIAL :  cpu time      1.9730: real time      1.9780
    CORREC:  cpu time      3.3426: real time      3.3507
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.8119: real time      7.8311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1679323E-04  (-0.2338290E-04)
 number of electron     771.0000075 magnetization       1.0000000
 augmentation part      164.3423838 magnetization       0.0519203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.03994508
  Ewald energy   TEWEN  =     -3836.86385596
  -Hartree energ DENC   =    -65608.41190598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49844550
  PAW double counting   =     84547.17542202   -91981.07867327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.60193595
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96571696 eV

  energy without entropy =    -1008.96571696  energy(sigma->0) =    -1008.96571696


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




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


    POTLOK:  cpu time      0.4681: real time      0.4692
    SETDIJ:  cpu time      1.9399: real time      1.9445
    TRIAL :  cpu time      1.9327: real time      1.9375
    CORREC:  cpu time      3.3442: real time      3.3524
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.8459: real time      7.8651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3598089E-04  (-0.1719755E-04)
 number of electron     771.0000075 magnetization       1.0000000
 augmentation part      164.3431568 magnetization       0.0520799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.03994508
  Ewald energy   TEWEN  =     -3836.86385596
  -Hartree energ DENC   =    -65607.95990872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46785980
  PAW double counting   =     84547.77351751   -91981.76895672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.93119553
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96575294 eV

  energy without entropy =    -1008.96575294  energy(sigma->0) =    -1008.96575294


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




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


    POTLOK:  cpu time      0.4802: real time      0.4813
    SETDIJ:  cpu time      1.9750: real time      1.9797
    TRIAL :  cpu time      1.9569: real time      1.9618
    CORREC:  cpu time      3.3296: real time      3.3377
    CHARGE:  cpu time      0.1743: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time      7.9171: real time      7.9364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2415443E-04  (-0.5244705E-04)
 number of electron     771.0000075 magnetization       1.0000000
 augmentation part      164.3558097 magnetization       0.0535965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.03994508
  Ewald energy   TEWEN  =     -3836.86385596
  -Hartree energ DENC   =    -65607.95403629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46823902
  PAW double counting   =     84547.64623909   -91981.65224815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.92690148
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96577710 eV

  energy without entropy =    -1008.96577710  energy(sigma->0) =    -1008.96577710


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




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


    POTLOK:  cpu time      0.4844: real time      0.4856
    SETDIJ:  cpu time      1.9511: real time      1.9557
    TRIAL :  cpu time      2.0290: real time      2.0341
    CORREC:  cpu time      3.2922: real time      3.3003
    CHARGE:  cpu time      0.1753: real time      0.1757
    --------------------------------------------
      LOOP:  cpu time      7.9331: real time      7.9526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1750366E-03  (-0.2672222E-03)
 number of electron     771.0000075 magnetization       1.0000000
 augmentation part      164.3540725 magnetization       0.0531332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.03994508
  Ewald energy   TEWEN  =     -3836.86385596
  -Hartree energ DENC   =    -65608.37366409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49422963
  PAW double counting   =     84546.33557959   -91980.69555966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.17911825
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96560206 eV

  energy without entropy =    -1008.96560206  energy(sigma->0) =    -1008.96560206


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




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


    POTLOK:  cpu time      0.4745: real time      0.4756
    SETDIJ:  cpu time      1.8769: real time      1.8814
    TRIAL :  cpu time      1.9859: real time      1.9908
    CORREC:  cpu time      3.3653: real time      3.3745
    CHARGE:  cpu time      0.1541: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      7.8574: real time      7.8779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2532779E-03  (-0.4572922E-04)
 number of electron     771.0000075 magnetization       1.0000000
 augmentation part      164.3524287 magnetization       0.0526267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.03994508
  Ewald energy   TEWEN  =     -3836.86385596
  -Hartree energ DENC   =    -65608.28000805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49017136
  PAW double counting   =     84546.29202925   -91980.55775565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.36322298
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96585534 eV

  energy without entropy =    -1008.96585534  energy(sigma->0) =    -1008.96585534


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4873: real time      0.4884
    SETDIJ:  cpu time      2.0324: real time      2.0372
    TRIAL :  cpu time      1.9454: real time      1.9503
    CORREC:  cpu time      3.3793: real time      3.3875
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      8.0008: real time      8.0207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2947175E-04  (-0.3064114E-05)
 number of electron     771.0000075 magnetization       1.0000000
 augmentation part      164.3518854 magnetization       0.0525165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.03994508
  Ewald energy   TEWEN  =     -3836.86385596
  -Hartree energ DENC   =    -65608.27674488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48945690
  PAW double counting   =     84546.39621475   -91980.60253565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.42520664
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96588481 eV

  energy without entropy =    -1008.96588481  energy(sigma->0) =    -1008.96588481


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4719: real time      0.4731
    SETDIJ:  cpu time      1.9172: real time      1.9217
    TRIAL :  cpu time      1.9125: real time      1.9173
    CORREC:  cpu time      3.3681: real time      3.3770
    EDDIAG:  cpu time      0.5497: real time      0.5511
    CHARGE:  cpu time      0.1546: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      8.3752: real time      8.3962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3205278E-05  (-0.7704149E-06)
 number of electron     771.0000075 magnetization       1.0000000
 augmentation part      164.3515464 magnetization       0.0524675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.03994508
  Ewald energy   TEWEN  =     -3836.86385596
  -Hartree energ DENC   =    -65608.28144242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48934538
  PAW double counting   =     84546.46129221   -91980.65163559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.43637191
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96588161 eV

  energy without entropy =    -1008.96588161  energy(sigma->0) =    -1008.96588161


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


  average scaling for gradient   0.4855


 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 -85.8927       2 -53.9213       3 -54.2113       4 -54.2302       5 -53.7825
       6 -51.7263       7 -51.9387       8 -52.4169       9 -51.7248      10-106.0292
      11-105.9070      12-105.5018      13-105.8791      14-105.3986      15-106.0343
      16-104.7982      17-106.0202      18-105.3596      19-105.6688      20-105.8133
      21-105.3539      22-104.7957      23-105.6334      24 -84.9063      25 -85.5395
      26 -85.2299      27 -86.0691      28 -85.4326      29 -85.2454      30 -85.0406
      31 -85.2908      32 -86.1396      33 -85.5300      34 -84.9052      35 -85.1911
      36 -85.0810      37 -85.4363      38-125.3222      39-125.5294      40-126.2587
      41-123.5480      42-125.5545      43-126.8438      44-125.2918      45-125.5844
      46-125.3100      47-125.5311      48-125.3989      49-123.9597      50-124.2682
      51-126.8818      52-123.5035      53-125.5780      54-125.2639      55-126.2058
      56-125.0703      57-125.6072      58-125.3739      59-123.4716      60-125.4828
      61-126.7585      62-124.1280      63-126.2425      64-125.3397      65-123.4630
      66-126.2807      67-123.8105      68-125.4091      69-125.3446      70-126.7929
      71-125.4292      72-125.0630      73-125.6148      74-125.0605      75-125.5843
      76-125.3467      77-125.0762      78-126.0599      79-125.9366      80-125.0783
      81-125.6752      82-125.6613      83-125.3095      84-125.0557      85-125.5495
      86-125.1157      87-125.3095      88-125.0548      89-125.3138      90-125.2931
      91-125.1127      92-125.3155      93-126.6311      94-125.1872      95-124.8491
      96-125.9263      97-125.4707      98-125.3479      99-123.6862     100-126.2168
     101-123.6842     102-126.3081     103-123.7936     104-125.3686     105-125.2933
     106-126.6308     107-125.9783     108-125.4448     109-125.1376
 
 
 
 E-fermi :   1.7171     XC(G=0):  -6.4955     alpha+bet : -5.9043

 Fermi energy:         1.7170740445

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1759      1.00000
      2    -140.1619      1.00000
      3    -139.8658      1.00000
      4    -139.7288      1.00000
      5    -138.3515      1.00000
      6    -137.8737      1.00000
      7    -137.6596      1.00000
      8    -137.6588      1.00000
      9    -113.2786      1.00000
     10    -106.8585      1.00000
     11    -106.8535      1.00000
     12    -106.8451      1.00000
     13    -106.7298      1.00000
     14    -106.7036      1.00000
     15    -106.6376      1.00000
     16    -106.4923      1.00000
     17    -106.4580      1.00000
     18    -106.3256      1.00000
     19    -106.2210      1.00000
     20    -106.1827      1.00000
     21    -106.1772      1.00000
     22    -105.6221      1.00000
     23    -105.6196      1.00000
     24     -94.4289      1.00000
     25     -94.4112      1.00000
     26     -94.4092      1.00000
     27     -94.3926      1.00000
     28     -94.3446      1.00000
     29     -94.3293      1.00000
     30     -94.1059      1.00000
     31     -94.0959      1.00000
     32     -94.0524      1.00000
     33     -93.9681      1.00000
     34     -93.9572      1.00000
     35     -93.9099      1.00000
     36     -92.5928      1.00000
     37     -92.5675      1.00000
     38     -92.5445      1.00000
     39     -92.1226      1.00000
     40     -92.0794      1.00000
     41     -92.0649      1.00000
     42     -91.9206      1.00000
     43     -91.9191      1.00000
     44     -91.8575      1.00000
     45     -91.8570      1.00000
     46     -91.8473      1.00000
     47     -91.8470      1.00000
     48     -69.2511      1.00000
     49     -69.1794      1.00000
     50     -69.1277      1.00000
     51     -66.6002      1.00000
     52     -66.5935      1.00000
     53     -66.5912      1.00000
     54     -66.5861      1.00000
     55     -66.5816      1.00000
     56     -66.5788      1.00000
     57     -66.5768      1.00000
     58     -66.5727      1.00000
     59     -66.5525      1.00000
     60     -66.4712      1.00000
     61     -66.4633      1.00000
     62     -66.4456      1.00000
     63     -66.4430      1.00000
     64     -66.4352      1.00000
     65     -66.4160      1.00000
     66     -66.3936      1.00000
     67     -66.3665      1.00000
     68     -66.3384      1.00000
     69     -66.2481      1.00000
     70     -66.2229      1.00000
     71     -66.2091      1.00000
     72     -66.1986      1.00000
     73     -66.1914      1.00000
     74     -66.1511      1.00000
     75     -66.0817      1.00000
     76     -66.0614      1.00000
     77     -66.0201      1.00000
     78     -65.9781      1.00000
     79     -65.9590      1.00000
     80     -65.9388      1.00000
     81     -65.9340      1.00000
     82     -65.9172      1.00000
     83     -65.9133      1.00000
     84     -65.9111      1.00000
     85     -65.8785      1.00000
     86     -65.8722      1.00000
     87     -65.3928      1.00000
     88     -65.3916      1.00000
     89     -65.3532      1.00000
     90     -65.3474      1.00000
     91     -65.3046      1.00000
     92     -65.3041      1.00000
     93     -25.6789      1.00000
     94     -25.3623      1.00000
     95     -24.9666      1.00000
     96     -24.9591      1.00000
     97     -24.9407      1.00000
     98     -24.8908      1.00000
     99     -24.6893      1.00000
    100     -24.6415      1.00000
    101     -24.5462      1.00000
    102     -24.4922      1.00000
    103     -24.3386      1.00000
    104     -24.3134      1.00000
    105     -24.2012      1.00000
    106     -24.1777      1.00000
    107     -23.9236      1.00000
    108     -23.3550      1.00000
    109     -23.3108      1.00000
    110     -23.1735      1.00000
    111     -23.1176      1.00000
    112     -22.9538      1.00000
    113     -22.8856      1.00000
    114     -22.8608      1.00000
    115     -22.7219      1.00000
    116     -22.6513      1.00000
    117     -22.5894      1.00000
    118     -22.5474      1.00000
    119     -22.5044      1.00000
    120     -22.4351      1.00000
    121     -22.3877      1.00000
    122     -22.3442      1.00000
    123     -22.2876      1.00000
    124     -22.2585      1.00000
    125     -22.2525      1.00000
    126     -22.2369      1.00000
    127     -22.2277      1.00000
    128     -22.1817      1.00000
    129     -22.1571      1.00000
    130     -22.1291      1.00000
    131     -22.0298      1.00000
    132     -21.9990      1.00000
    133     -21.9894      1.00000
    134     -21.9845      1.00000
    135     -21.9778      1.00000
    136     -21.9760      1.00000
    137     -21.9577      1.00000
    138     -21.9428      1.00000
    139     -21.9122      1.00000
    140     -21.9075      1.00000
    141     -21.8900      1.00000
    142     -21.8644      1.00000
    143     -21.8458      1.00000
    144     -21.8154      1.00000
    145     -21.8099      1.00000
    146     -21.7676      1.00000
    147     -21.7617      1.00000
    148     -21.7451      1.00000
    149     -21.7259      1.00000
    150     -21.7048      1.00000
    151     -21.6739      1.00000
    152     -21.6614      1.00000
    153     -21.3164      1.00000
    154     -20.7404      1.00000
    155     -20.6420      1.00000
    156     -20.5520      1.00000
    157     -20.4440      1.00000
    158     -20.3629      1.00000
    159     -20.0376      1.00000
    160     -19.9866      1.00000
    161     -19.8152      1.00000
    162     -19.7609      1.00000
    163     -19.7118      1.00000
    164     -19.5480      1.00000
    165     -14.1141      1.00000
    166     -13.2865      1.00000
    167     -13.2501      1.00000
    168     -13.1585      1.00000
    169     -13.0332      1.00000
    170     -12.6078      1.00000
    171     -12.1893      1.00000
    172     -12.1346      1.00000
    173     -12.0847      1.00000
    174     -12.0305      1.00000
    175     -11.8234      1.00000
    176     -11.8098      1.00000
    177     -11.7773      1.00000
    178     -11.5192      1.00000
    179     -11.3996      1.00000
    180     -10.8379      1.00000
    181     -10.8230      1.00000
    182     -10.7834      1.00000
    183     -10.7054      1.00000
    184     -10.4865      1.00000
    185     -10.3132      1.00000
    186     -10.2600      1.00000
    187     -10.2203      1.00000
    188     -10.1583      1.00000
    189     -10.0333      1.00000
    190      -9.9996      1.00000
    191      -9.9593      1.00000
    192      -9.8721      1.00000
    193      -9.7872      1.00000
    194      -9.7741      1.00000
    195      -9.7099      1.00000
    196      -9.5719      1.00000
    197      -9.5411      1.00000
    198      -9.5132      1.00000
    199      -9.4098      1.00000
    200      -9.3647      1.00000
    201      -9.3265      1.00000
    202      -9.2615      1.00000
    203      -9.1633      1.00000
    204      -9.1435      1.00000
    205      -9.0794      1.00000
    206      -9.0407      1.00000
    207      -9.0025      1.00000
    208      -8.9221      1.00000
    209      -8.9133      1.00000
    210      -8.8864      1.00000
    211      -8.8530      1.00000
    212      -8.8465      1.00000
    213      -8.8313      1.00000
    214      -8.7947      1.00000
    215      -8.7273      1.00000
    216      -8.6702      1.00000
    217      -8.5894      1.00000
    218      -8.5453      1.00000
    219      -8.5115      1.00000
    220      -8.4615      1.00000
    221      -8.4379      1.00000
    222      -8.4109      1.00000
    223      -8.2891      1.00000
    224      -8.2284      1.00000
    225      -7.9727      1.00000
    226      -7.9602      1.00000
    227      -7.6115      1.00000
    228      -7.5950      1.00000
    229      -7.4216      1.00000
    230      -7.3749      1.00000
    231      -7.3664      1.00000
    232      -7.3174      1.00000
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    234      -7.1383      1.00000
    235      -7.0782      1.00000
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    238      -6.9609      1.00000
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    240      -6.8199      1.00000
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    263      -6.1456      1.00000
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    266      -5.9771      1.00000
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    284      -5.4370      1.00000
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    289      -5.3310      1.00000
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    291      -5.2825      1.00000
    292      -5.2582      1.00000
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    295      -5.1705      1.00000
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    297      -5.1465      1.00000
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    299      -5.1193      1.00000
    300      -5.1168      1.00000
    301      -5.1004      1.00000
    302      -5.0908      1.00000
    303      -5.0703      1.00000
    304      -5.0413      1.00000
    305      -5.0217      1.00000
    306      -5.0071      1.00000
    307      -4.9671      1.00000
    308      -4.9602      1.00000
    309      -4.9292      1.00000
    310      -4.8748      1.00000
    311      -4.8646      1.00000
    312      -4.7879      1.00000
    313      -4.7746      1.00000
    314      -4.7119      1.00000
    315      -4.6680      1.00000
    316      -4.6491      1.00000
    317      -4.6270      1.00000
    318      -4.5879      1.00000
    319      -4.5414      1.00000
    320      -4.5213      1.00000
    321      -4.5115      1.00000
    322      -4.4791      1.00000
    323      -4.3993      1.00000
    324      -4.3514      1.00000
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    327      -4.3019      1.00000
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    336      -4.0619      1.00000
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    338      -4.0374      1.00000
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    342      -3.9556      1.00000
    343      -3.9256      1.00000
    344      -3.9077      1.00000
    345      -3.8778      1.00000
    346      -3.8569      1.00000
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    348      -3.8257      1.00000
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    350      -3.7984      1.00000
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    360      -3.4905      1.00000
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    365      -3.3697      1.00000
    366      -3.3297      1.00000
    367      -3.3075      1.00000
    368      -3.2593      1.00000
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    370      -3.1981      1.00000
    371      -3.0228      1.00000
    372      -2.9267      1.00000
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    374      -2.7707      1.00000
    375      -2.6635      1.00000
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    381       0.1391      1.00000
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    383       0.1980      1.00000
    384       0.2196      1.00000
    385       0.2696      1.00000
    386       1.3666      1.00000
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    520       9.4558      0.00000
 Fermi energy:         1.7170740445

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1759      1.00000
      2    -140.1618      1.00000
      3    -139.8657      1.00000
      4    -139.7289      1.00000
      5    -138.3508      1.00000
      6    -137.8736      1.00000
      7    -137.6597      1.00000
      8    -137.6587      1.00000
      9    -113.1442      1.00000
     10    -106.8585      1.00000
     11    -106.8535      1.00000
     12    -106.8446      1.00000
     13    -106.7298      1.00000
     14    -106.7036      1.00000
     15    -106.6376      1.00000
     16    -106.4923      1.00000
     17    -106.4580      1.00000
     18    -106.3255      1.00000
     19    -106.2210      1.00000
     20    -106.1827      1.00000
     21    -106.1772      1.00000
     22    -105.6221      1.00000
     23    -105.6196      1.00000
     24     -94.4289      1.00000
     25     -94.4112      1.00000
     26     -94.4092      1.00000
     27     -94.3926      1.00000
     28     -94.3446      1.00000
     29     -94.3293      1.00000
     30     -94.1058      1.00000
     31     -94.0960      1.00000
     32     -94.0524      1.00000
     33     -93.9680      1.00000
     34     -93.9571      1.00000
     35     -93.9099      1.00000
     36     -92.5926      1.00000
     37     -92.5678      1.00000
     38     -92.5442      1.00000
     39     -92.1226      1.00000
     40     -92.0793      1.00000
     41     -92.0650      1.00000
     42     -91.9206      1.00000
     43     -91.9191      1.00000
     44     -91.8574      1.00000
     45     -91.8570      1.00000
     46     -91.8472      1.00000
     47     -91.8470      1.00000
     48     -69.0844      1.00000
     49     -69.0412      1.00000
     50     -68.9967      1.00000
     51     -66.6002      1.00000
     52     -66.5935      1.00000
     53     -66.5906      1.00000
     54     -66.5861      1.00000
     55     -66.5816      1.00000
     56     -66.5782      1.00000
     57     -66.5768      1.00000
     58     -66.5727      1.00000
     59     -66.5515      1.00000
     60     -66.4712      1.00000
     61     -66.4633      1.00000
     62     -66.4456      1.00000
     63     -66.4430      1.00000
     64     -66.4352      1.00000
     65     -66.4160      1.00000
     66     -66.3935      1.00000
     67     -66.3665      1.00000
     68     -66.3383      1.00000
     69     -66.2481      1.00000
     70     -66.2229      1.00000
     71     -66.2091      1.00000
     72     -66.1986      1.00000
     73     -66.1914      1.00000
     74     -66.1511      1.00000
     75     -66.0817      1.00000
     76     -66.0613      1.00000
     77     -66.0201      1.00000
     78     -65.9781      1.00000
     79     -65.9590      1.00000
     80     -65.9388      1.00000
     81     -65.9340      1.00000
     82     -65.9172      1.00000
     83     -65.9133      1.00000
     84     -65.9111      1.00000
     85     -65.8785      1.00000
     86     -65.8722      1.00000
     87     -65.3928      1.00000
     88     -65.3916      1.00000
     89     -65.3532      1.00000
     90     -65.3473      1.00000
     91     -65.3046      1.00000
     92     -65.3040      1.00000
     93     -25.6786      1.00000
     94     -25.3620      1.00000
     95     -24.9664      1.00000
     96     -24.9589      1.00000
     97     -24.9404      1.00000
     98     -24.8907      1.00000
     99     -24.6885      1.00000
    100     -24.6394      1.00000
    101     -24.5459      1.00000
    102     -24.4905      1.00000
    103     -24.3385      1.00000
    104     -24.3133      1.00000
    105     -24.2011      1.00000
    106     -24.1774      1.00000
    107     -23.9235      1.00000
    108     -23.3546      1.00000
    109     -23.3107      1.00000
    110     -23.1727      1.00000
    111     -23.1164      1.00000
    112     -22.9531      1.00000
    113     -22.8855      1.00000
    114     -22.8606      1.00000
    115     -22.7207      1.00000
    116     -22.6511      1.00000
    117     -22.5888      1.00000
    118     -22.5464      1.00000
    119     -22.5037      1.00000
    120     -22.4333      1.00000
    121     -22.3875      1.00000
    122     -22.3442      1.00000
    123     -22.2784      1.00000
    124     -22.2554      1.00000
    125     -22.2524      1.00000
    126     -22.2353      1.00000
    127     -22.2276      1.00000
    128     -22.1815      1.00000
    129     -22.1569      1.00000
    130     -22.1255      1.00000
    131     -22.0288      1.00000
    132     -21.9979      1.00000
    133     -21.9890      1.00000
    134     -21.9835      1.00000
    135     -21.9756      1.00000
    136     -21.9740      1.00000
    137     -21.9569      1.00000
    138     -21.9426      1.00000
    139     -21.9116      1.00000
    140     -21.9055      1.00000
    141     -21.8898      1.00000
    142     -21.8635      1.00000
    143     -21.8455      1.00000
    144     -21.8152      1.00000
    145     -21.8092      1.00000
    146     -21.7653      1.00000
    147     -21.7594      1.00000
    148     -21.7448      1.00000
    149     -21.7249      1.00000
    150     -21.7047      1.00000
    151     -21.6733      1.00000
    152     -21.6612      1.00000
    153     -21.2629      1.00000
    154     -20.7402      1.00000
    155     -20.6068      1.00000
    156     -20.5516      1.00000
    157     -20.4436      1.00000
    158     -20.3570      1.00000
    159     -20.0375      1.00000
    160     -19.9863      1.00000
    161     -19.8148      1.00000
    162     -19.7605      1.00000
    163     -19.7114      1.00000
    164     -19.5476      1.00000
    165     -14.1137      1.00000
    166     -13.2858      1.00000
    167     -13.2497      1.00000
    168     -13.1577      1.00000
    169     -13.0326      1.00000
    170     -12.6072      1.00000
    171     -12.1886      1.00000
    172     -12.1343      1.00000
    173     -12.0844      1.00000
    174     -12.0291      1.00000
    175     -11.8231      1.00000
    176     -11.8094      1.00000
    177     -11.7769      1.00000
    178     -11.5189      1.00000
    179     -11.3993      1.00000
    180     -10.8363      1.00000
    181     -10.8225      1.00000
    182     -10.7824      1.00000
    183     -10.7048      1.00000
    184     -10.4848      1.00000
    185     -10.3113      1.00000
    186     -10.2591      1.00000
    187     -10.2191      1.00000
    188     -10.1579      1.00000
    189     -10.0327      1.00000
    190      -9.9990      1.00000
    191      -9.9574      1.00000
    192      -9.8706      1.00000
    193      -9.7866      1.00000
    194      -9.7735      1.00000
    195      -9.7087      1.00000
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    197      -9.5400      1.00000
    198      -9.5127      1.00000
    199      -9.4091      1.00000
    200      -9.3645      1.00000
    201      -9.3255      1.00000
    202      -9.2604      1.00000
    203      -9.1622      1.00000
    204      -9.1429      1.00000
    205      -9.0789      1.00000
    206      -9.0396      1.00000
    207      -9.0022      1.00000
    208      -8.9212      1.00000
    209      -8.9130      1.00000
    210      -8.8861      1.00000
    211      -8.8517      1.00000
    212      -8.8459      1.00000
    213      -8.8312      1.00000
    214      -8.7944      1.00000
    215      -8.7270      1.00000
    216      -8.6697      1.00000
    217      -8.5888      1.00000
    218      -8.5445      1.00000
    219      -8.5096      1.00000
    220      -8.4605      1.00000
    221      -8.4374      1.00000
    222      -8.4088      1.00000
    223      -8.2877      1.00000
    224      -8.2280      1.00000
    225      -7.9679      1.00000
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    227      -7.6106      1.00000
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    238      -6.9569      1.00000
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    240      -6.8195      1.00000
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    255      -6.3836      1.00000
    256      -6.3685      1.00000
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    260      -6.2861      1.00000
    261      -6.2579      1.00000
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    263      -6.1447      1.00000
    264      -6.1025      1.00000
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    300      -5.1134      1.00000
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    438       7.0402      0.00000
    439       7.0740      0.00000
    440       7.0995      0.00000
    441       7.1358      0.00000
    442       7.1568      0.00000
    443       7.1939      0.00000
    444       7.2154      0.00000
    445       7.2767      0.00000
    446       7.2839      0.00000
    447       7.3093      0.00000
    448       7.3548      0.00000
    449       7.3573      0.00000
    450       7.3839      0.00000
    451       7.4104      0.00000
    452       7.4413      0.00000
    453       7.4912      0.00000
    454       7.5041      0.00000
    455       7.5237      0.00000
    456       7.5457      0.00000
    457       7.5906      0.00000
    458       7.6262      0.00000
    459       7.6332      0.00000
    460       7.6418      0.00000
    461       7.6669      0.00000
    462       7.7160      0.00000
    463       7.7244      0.00000
    464       7.7367      0.00000
    465       7.7863      0.00000
    466       7.7921      0.00000
    467       7.8360      0.00000
    468       7.8453      0.00000
    469       7.8586      0.00000
    470       7.9327      0.00000
    471       7.9470      0.00000
    472       7.9578      0.00000
    473       7.9991      0.00000
    474       8.0345      0.00000
    475       8.0629      0.00000
    476       8.0976      0.00000
    477       8.1061      0.00000
    478       8.1295      0.00000
    479       8.1540      0.00000
    480       8.2119      0.00000
    481       8.2506      0.00000
    482       8.2652      0.00000
    483       8.2679      0.00000
    484       8.2947      0.00000
    485       8.3554      0.00000
    486       8.3963      0.00000
    487       8.4055      0.00000
    488       8.4376      0.00000
    489       8.4822      0.00000
    490       8.5400      0.00000
    491       8.5601      0.00000
    492       8.5922      0.00000
    493       8.6066      0.00000
    494       8.6566      0.00000
    495       8.6668      0.00000
    496       8.7286      0.00000
    497       8.7400      0.00000
    498       8.7528      0.00000
    499       8.7725      0.00000
    500       8.8269      0.00000
    501       8.8359      0.00000
    502       8.8704      0.00000
    503       8.8870      0.00000
    504       8.9009      0.00000
    505       8.9217      0.00000
    506       8.9512      0.00000
    507       8.9871      0.00000
    508       9.0061      0.00000
    509       9.0328      0.00000
    510       9.1302      0.00000
    511       9.1498      0.00000
    512       9.2065      0.00000
    513       9.2413      0.00000
    514       9.2552      0.00000
    515       9.2684      0.00000
    516       9.2832      0.00000
    517       9.3350      0.00000
    518       9.3622      0.00000
    519       9.4154      0.00000
    520       9.4622      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
-79.955  15.922 -16.220  -0.014   0.012  -0.002  -0.013   0.011
 15.922   3.732  -6.565   0.008  -0.001  -0.006   0.009  -0.001
-16.220  -6.565  15.483  -0.011   0.002   0.008  -0.003   0.002
 -0.014   0.008  -0.011 -72.761  -0.012  -0.004 -63.445  -0.010
  0.012  -0.001   0.002  -0.012 -72.795  -0.009  -0.010 -63.475
 -0.002  -0.006   0.008  -0.004  -0.009 -72.769  -0.004  -0.007
 -0.013   0.009  -0.003 -63.445  -0.010  -0.004 -55.375  -0.008
  0.011  -0.001   0.002  -0.010 -63.475  -0.007  -0.008 -55.401
 -0.002  -0.006   0.005  -0.004  -0.007 -63.451  -0.004  -0.006
 -0.038  -0.013   0.048   8.857  -0.006  -0.001   5.243  -0.005
  0.004  -0.002   0.006  -0.006   8.851  -0.007  -0.005   5.245
  0.022   0.013  -0.028  -0.001  -0.007   8.856   0.007  -0.007
 -0.009  -0.002  -0.044   0.004   0.001  -0.020   0.000   0.001
 -0.013   0.002  -0.003   0.008  -0.019   0.001   0.007  -0.016
 -0.021  -0.000  -0.025   0.011   0.011   0.000   0.008   0.010
 -0.009   0.003  -0.004   0.001   0.005   0.007   0.001   0.005
 -0.003   0.001   0.012   0.018  -0.000   0.001   0.016  -0.000
 -0.019  -0.011   0.081  -0.018  -0.000   0.037  -0.014  -0.000
  0.011  -0.002   0.002  -0.006   0.015  -0.000  -0.005   0.017
  0.000  -0.007   0.049  -0.018  -0.007   0.014  -0.016  -0.006
  0.011  -0.002  -0.003  -0.000   0.000  -0.006  -0.000  -0.002
  0.010   0.002  -0.023  -0.010  -0.000  -0.007  -0.013  -0.000
  0.032   0.035  -0.013   0.032  -0.000  -0.051   0.031  -0.000
 -0.009   0.001  -0.002   0.002  -0.017  -0.000   0.002  -0.015
  0.013   0.022  -0.010   0.025   0.002  -0.028   0.024   0.000
 -0.011  -0.001  -0.001  -0.000   0.001   0.003  -0.000  -0.000
 -0.011  -0.009   0.002   0.008   0.000   0.017   0.007   0.001
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.005  -0.000
  0.000   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.008   0.001  -0.022  -0.002   0.000  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.000   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.009   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.012  -0.000   0.032   0.001  -0.021   0.026   0.001
 -0.001  -0.001   0.000   0.004   0.017   0.005   0.003   0.017
  0.004   0.006   0.001   0.001   0.006   0.017   0.004   0.005
 -0.002  -0.001   0.000  -0.003   0.024  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.003  -0.008   0.013   0.002
  0.001   0.001   0.000  -0.003  -0.001   0.000  -0.002  -0.002
 -0.001  -0.003  -0.002  -0.006  -0.001  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.923  15.883 -16.218   0.000   0.012  -0.021   0.001   0.011
 15.883   3.754  -6.501   0.000  -0.001   0.005  -0.000  -0.001
-16.218  -6.501  15.864   0.028   0.002  -0.035   0.016   0.003
  0.000   0.000   0.028 -72.661  -0.004   0.015 -63.362  -0.003
  0.012  -0.001   0.002  -0.004 -72.685  -0.002  -0.003 -63.391
 -0.021   0.005  -0.035   0.015  -0.002 -72.680   0.002  -0.002
  0.001  -0.000   0.016 -63.362  -0.003   0.002 -55.303  -0.003
  0.011  -0.001   0.003  -0.003 -63.391  -0.002  -0.003 -55.334
 -0.019   0.006  -0.020   0.002  -0.002 -63.373  -0.006  -0.002
  0.007   0.001  -0.033   8.875  -0.000   0.110   5.262   0.000
  0.003  -0.003   0.009  -0.000   8.946   0.001   0.000   5.344
 -0.030  -0.005   0.049   0.110   0.001   8.815   0.120   0.001
  0.008  -0.056   0.067  -0.013   0.000   0.001  -0.009   0.000
 -0.004  -0.000   0.001   0.009  -0.020   0.000   0.008  -0.020
 -0.014  -0.031   0.037   0.002   0.010   0.013   0.002   0.010
 -0.002  -0.000   0.003   0.000   0.007   0.008   0.000   0.010
 -0.008   0.015  -0.017   0.024  -0.000  -0.003   0.024  -0.001
 -0.092   0.029   0.125   0.015   0.001  -0.001   0.013   0.000
  0.002  -0.000  -0.000  -0.006   0.012   0.001  -0.005   0.009
 -0.038   0.015   0.074  -0.000  -0.005  -0.010  -0.001  -0.004
  0.002   0.000  -0.002   0.001   0.004  -0.007   0.000   0.006
  0.030  -0.008  -0.035  -0.013  -0.000   0.006  -0.009  -0.000
  0.167   0.071  -0.035  -0.041  -0.001   0.029  -0.039  -0.001
 -0.001   0.001   0.000   0.002   0.016  -0.001   0.001   0.017
  0.087   0.043  -0.023  -0.015  -0.001   0.022  -0.015  -0.003
 -0.000  -0.000  -0.001  -0.001  -0.033   0.003  -0.001  -0.034
 -0.048  -0.018   0.008  -0.014   0.001  -0.030  -0.016   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.000
  0.001   0.000  -0.002  -0.000  -0.018   0.000  -0.000  -0.013
 -0.002  -0.001  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.001  -0.017   0.001   0.001  -0.012
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.014  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.001   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.022  -0.000
 -0.008   0.002  -0.008  -0.060  -0.002   0.084  -0.061  -0.002
 -0.001  -0.001  -0.000   0.000   0.007  -0.000   0.000   0.019
  0.004  -0.002   0.003   0.044   0.003  -0.042   0.048   0.003
 -0.002  -0.002  -0.000  -0.002   0.016  -0.003  -0.002   0.024
 -0.010  -0.002  -0.006  -0.042   0.000   0.061  -0.043  -0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.002   0.003  -0.002  -0.036   0.002   0.037  -0.049   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.121  -0.001   0.116   0.012  -0.015  -0.124  -0.013   0.016   0.005   0.000  -0.002   0.259   0.004   0.163  -0.003
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.116  -0.002   2.353  -0.009  -0.402  -0.393   0.009   0.430   0.012  -0.000  -0.011  -0.052   0.011  -0.037   0.003
 -0.000   0.012   0.000  -0.009   2.029   0.012   0.009  -0.048  -0.012  -0.000   0.003   0.000   0.012  -0.014   0.031   0.075
 -0.001  -0.015   0.002  -0.402   0.012   2.543   0.430  -0.012  -0.595  -0.011   0.000   0.016   0.112   0.004   0.073   0.002
 -0.000  -0.124   0.002  -0.393   0.009   0.430   0.439  -0.010  -0.458  -0.011   0.000   0.012   0.057  -0.012   0.040  -0.003
  0.000  -0.013  -0.000   0.009  -0.048  -0.012  -0.010   0.074   0.013   0.000  -0.002  -0.000  -0.013   0.016  -0.034  -0.082
  0.001   0.016  -0.002   0.430  -0.012  -0.595  -0.458   0.013   0.656   0.012  -0.000  -0.017  -0.121  -0.005  -0.079  -0.003
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.011   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.016   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002   0.000
  0.001   0.259  -0.000  -0.052   0.012   0.112   0.057  -0.013  -0.121  -0.002   0.000   0.003   1.912  -0.002  -0.053  -0.006
  0.000   0.004   0.000   0.011  -0.014   0.004  -0.012   0.016  -0.005   0.000  -0.001   0.000  -0.002   2.004  -0.000  -0.002
  0.000   0.163  -0.000  -0.037   0.031   0.073   0.040  -0.034  -0.079  -0.001   0.001   0.002  -0.053  -0.000   1.967  -0.005
 -0.000  -0.003   0.000   0.003   0.075   0.002  -0.003  -0.082  -0.003   0.000   0.003   0.000  -0.006  -0.002  -0.005   1.998
 -0.000  -0.065   0.000   0.035  -0.007  -0.024  -0.039   0.008   0.026   0.002  -0.000  -0.000   0.022  -0.000   0.012   0.000
  0.001  -0.019  -0.000   0.041  -0.001  -0.051  -0.045   0.001   0.055   0.001  -0.000  -0.001  -0.008   0.000   0.002   0.001
 -0.000   0.000  -0.000   0.001  -0.003  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.011  -0.000   0.001
  0.001  -0.011  -0.000   0.023   0.000  -0.031  -0.024  -0.000   0.033   0.001   0.000  -0.001   0.002  -0.000  -0.007   0.001
 -0.000   0.003  -0.000   0.000   0.004   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.006   0.001   0.021   0.007  -0.001  -0.023  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.007  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003   0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.000  -0.019   0.000   0.031   0.017  -0.001  -0.026  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.000   0.000  -0.003  -0.001  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.013  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.002   0.005   0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002
 -0.001   0.000   0.000  -0.013  -0.000   0.019   0.012  -0.000  -0.016  -0.000   0.000   0.000  -0.001  -0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.001   0.001   0.000  -0.016   0.000   0.005   0.010  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.639  -0.001   0.320  -0.014  -0.322  -0.349   0.015   0.352   0.010  -0.000  -0.010  -0.241  -0.006  -0.136  -0.011
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.320  -0.001   0.144  -0.003  -0.136  -0.158   0.004   0.155   0.004  -0.000  -0.004  -0.113  -0.002  -0.064  -0.005
 -0.000  -0.014   0.000  -0.003   0.007   0.005   0.004  -0.004  -0.005  -0.000   0.000   0.000  -0.002   0.043  -0.005  -0.037
 -0.001  -0.322   0.001  -0.136   0.005   0.151   0.155  -0.005  -0.170  -0.004   0.000   0.004   0.124   0.002   0.073   0.001
 -0.000  -0.349   0.001  -0.158   0.004   0.155   0.173  -0.005  -0.177  -0.005   0.000   0.005   0.123   0.002   0.070   0.005
  0.000   0.015  -0.000   0.004  -0.004  -0.005  -0.005   0.000   0.005   0.000   0.000  -0.000   0.002  -0.047   0.005   0.040
  0.001   0.352  -0.001   0.155  -0.005  -0.170  -0.177   0.005   0.191   0.005  -0.000  -0.006  -0.135  -0.002  -0.079  -0.001
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.241   0.002  -0.113  -0.002   0.124   0.123   0.002  -0.135  -0.004  -0.000   0.005   0.073   0.002   0.045   0.003
 -0.000  -0.006   0.000  -0.002   0.043   0.002   0.002  -0.047  -0.002  -0.000   0.002   0.000   0.002  -0.004   0.001   0.000
 -0.000  -0.136   0.001  -0.064  -0.005   0.073   0.070   0.005  -0.079  -0.002  -0.000   0.003   0.045   0.001   0.023   0.002
 -0.000  -0.011   0.000  -0.005  -0.037   0.001   0.005   0.040  -0.001  -0.000  -0.002   0.000   0.003   0.000   0.002  -0.003
  0.000   0.063  -0.000  -0.023  -0.001  -0.068   0.025   0.001   0.074  -0.001  -0.000  -0.003  -0.018  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.009  -0.008   0.000   0.009   0.000  -0.000  -0.000  -0.002  -0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004  -0.000  -0.005  -0.004   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.004  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.001  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.003   0.000  -0.005  -0.000
  0.000  -0.000  -0.000   0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002   0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.000   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      0.0048: real time      0.0048
    FORNL :  cpu time      0.2716: real time      0.2723
    STRESS:  cpu time      2.8657: real time      2.8724
    FORCOR:  cpu time      0.4314: real time      0.4324
    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   961.03995   961.03995   961.03995
  Ewald    -224.73467 -1811.00471 -1801.45992   943.14007  1072.02979   794.82909
  Hartree 22863.56730 21377.40467 21367.30780   948.60994   991.44545   714.09954
  E(xc)   -4580.96559 -4581.03862 -4580.33725     0.31140    -0.22852     0.25066
  Local  -37987.91878-34920.86363-34926.51264 -1900.36542 -2058.58512 -1507.28800
  n-local   423.39400   429.51035   417.08859    -1.75082    10.02052     2.32760
  augment  3759.52880  3760.79826  3762.93412     2.40106    -0.55837     0.42522
  Kinetic 14785.77769 14784.13825 14799.46605     7.50669   -14.13246    -4.80076
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.31131    -0.01548    -0.47331    -0.14709    -0.00871    -0.15666
  in kB      -0.20941    -0.01041    -0.31838    -0.09894    -0.00586    -0.10538
  external pressure =       -0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.83
      direct lattice vectors                 reciprocal lattice vectors
    13.703315054  0.063481201  0.033582653     0.072781919  0.041913137 -0.000424591
    -6.801177151 11.810645609  0.043522657    -0.000390074  0.084446448 -0.000460181
     0.039461190  0.080168923 14.678111391    -0.000165364 -0.000346290  0.068130992

  length of vectors
    13.703503242 13.628985823 14.678383367     0.083988684  0.084448602  0.068132073


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.594E+03 -.444E+03   0.106E+04 -.600E+03 0.445E+03   -.311E+01 0.632E+01 -.326E-01
   -.989E+02 0.194E+03 -.255E+03   0.101E+03 -.190E+03 0.255E+03   -.253E+01 -.476E+01 -.336E+00
   -.252E+03 0.178E+03 -.993E+02   0.257E+03 -.170E+03 0.101E+03   -.516E+01 -.819E+01 -.221E+01
   0.247E+03 -.164E+03 0.152E+03   -.252E+03 0.156E+03 -.154E+03   0.531E+01 0.814E+01 0.215E+01
   0.210E+03 -.144E+03 0.234E+03   -.213E+03 0.138E+03 -.234E+03   0.346E+01 0.567E+01 0.390E+00
   0.202E+03 -.162E+03 0.242E+03   -.205E+03 0.155E+03 -.241E+03   0.302E+01 0.760E+01 -.157E+01
   0.307E+03 -.890E+02 0.260E+03   -.311E+03 0.831E+02 -.257E+03   0.302E+01 0.587E+01 -.228E+01
   -.427E+02 -.307E+02 -.406E+03   0.443E+02 0.371E+02 0.407E+03   -.160E+01 -.643E+01 -.114E+01
   -.293E+03 0.165E+03 -.169E+03   0.296E+03 -.157E+03 0.168E+03   -.269E+01 -.780E+01 0.165E+01
   -.199E+03 -.129E+03 0.830E+02   0.198E+03 0.128E+03 -.822E+02   0.656E+00 0.156E+01 -.856E+00
   0.278E+03 -.458E+02 0.114E+03   -.277E+03 0.457E+02 -.113E+03   -.358E+00 0.104E+00 -.703E+00
   -.483E+02 0.115E+03 0.220E+02   0.453E+02 -.118E+03 -.246E+02   0.300E+01 0.241E+01 0.262E+01
   -.294E+03 0.349E+02 -.155E+03   0.294E+03 -.346E+02 0.154E+03   0.232E+00 -.290E+00 0.884E+00
   0.655E+02 -.189E+03 -.146E+03   -.616E+02 0.193E+03 0.150E+03   -.391E+01 -.349E+01 -.344E+01
   0.197E+03 0.124E+03 -.122E+03   -.196E+03 -.122E+03 0.121E+03   -.777E+00 -.150E+01 0.897E+00
   -.718E+02 0.284E+03 0.186E+03   0.659E+02 -.282E+03 -.190E+03   0.594E+01 -.216E+01 0.345E+01
   -.668E+01 -.278E+03 0.391E+03   0.953E+01 0.275E+03 -.387E+03   -.285E+01 0.307E+01 -.448E+01
   -.245E+03 -.147E+03 0.275E+03   0.247E+03 0.146E+03 -.267E+03   -.256E+01 0.462E+00 -.750E+01
   0.115E+02 0.345E+03 0.238E+03   -.132E+02 -.337E+03 -.240E+03   0.179E+01 -.841E+01 0.163E+01
   0.223E+02 -.360E+03 -.264E+03   -.209E+02 0.353E+03 0.264E+03   -.141E+01 0.701E+01 -.751E+00
   0.183E+03 0.138E+03 -.295E+03   -.185E+03 -.138E+03 0.287E+03   0.266E+01 -.865E+00 0.766E+01
   -.112E+02 -.276E+03 -.718E+02   0.173E+02 0.274E+03 0.748E+02   -.609E+01 0.217E+01 -.295E+01
   0.265E+03 0.228E+03 -.152E+03   -.268E+03 -.225E+03 0.143E+03   0.371E+01 -.310E+01 0.873E+01
   -.158E+02 -.104E+03 -.797E+02   0.160E+02 0.105E+03 0.801E+02   -.216E+00 -.626E+00 -.416E+00
   -.149E+02 -.127E+03 -.128E+03   0.150E+02 0.125E+03 0.132E+03   -.123E+00 0.175E+01 -.461E+01
   0.140E+03 0.413E+02 -.112E+03   -.144E+03 -.417E+02 0.109E+03   0.368E+01 0.402E+00 0.258E+01
   0.137E+03 0.414E+02 -.486E+02   -.139E+03 -.394E+02 0.449E+02   0.249E+01 -.208E+01 0.392E+01
   0.111E+03 -.117E+02 -.650E+02   -.109E+03 0.135E+02 0.625E+02   -.172E+01 -.192E+01 0.265E+01
   -.296E+00 -.144E+03 0.428E+01   0.179E+01 0.143E+03 -.660E+00   -.157E+01 0.134E+01 -.376E+01
   -.971E+02 0.701E+02 -.787E+02   0.966E+02 -.697E+02 0.786E+02   0.563E+00 -.410E+00 0.140E+00
   0.517E+02 0.153E+03 0.126E+03   -.531E+02 -.153E+03 -.130E+03   0.134E+01 -.568E+00 0.428E+01
   -.121E+03 -.379E+02 0.779E+02   0.123E+03 0.365E+02 -.741E+02   -.223E+01 0.143E+01 -.401E+01
   0.138E+02 0.130E+03 0.124E+03   -.142E+02 -.128E+03 -.128E+03   0.385E+00 -.162E+01 0.464E+01
   -.793E+01 0.851E+02 0.470E+02   0.788E+01 -.857E+02 -.474E+02   0.188E-01 0.608E+00 0.338E+00
   -.152E+03 -.378E+02 0.108E+03   0.155E+03 0.382E+02 -.106E+03   -.361E+01 -.365E+00 -.273E+01
   0.998E+02 -.814E+02 0.591E+02   -.991E+02 0.810E+02 -.588E+02   -.695E+00 0.400E+00 -.269E+00
   -.992E+02 0.112E+02 0.413E+02   0.975E+02 -.132E+02 -.384E+02   0.180E+01 0.212E+01 -.300E+01
   -.159E+03 0.116E+02 -.220E+03   0.162E+03 -.362E+02 0.235E+03   -.304E+01 0.246E+02 -.148E+02
   -.141E+03 0.925E+00 -.299E+03   0.142E+03 -.299E+02 0.314E+03   -.122E+01 0.291E+02 -.153E+02
   0.196E+03 -.139E+03 -.349E+03   -.189E+03 0.152E+03 0.374E+03   -.739E+01 -.132E+02 -.253E+02
   -.258E+03 -.220E+02 0.247E+03   0.279E+03 0.234E+02 -.254E+03   -.212E+02 -.146E+01 0.696E+01
   0.227E+03 -.397E+01 0.259E+03   -.233E+03 0.319E+02 -.266E+03   0.645E+01 -.281E+02 0.775E+01
   0.156E+03 -.120E+03 -.232E+03   -.145E+03 0.135E+03 0.253E+03   -.103E+02 -.145E+02 -.207E+02
   -.724E+02 -.162E+03 0.104E+03   0.996E+02 0.152E+03 -.106E+03   -.273E+02 0.100E+02 0.209E+01
   0.453E+02 -.205E+03 -.266E+03   -.246E+02 0.220E+03 0.288E+03   -.208E+02 -.154E+02 -.218E+02
   0.143E+03 -.296E+02 0.196E+03   -.146E+03 0.543E+02 -.211E+03   0.325E+01 -.248E+02 0.146E+02
   0.131E+03 -.243E+01 0.295E+03   -.132E+03 0.313E+02 -.311E+03   0.103E+01 -.290E+02 0.160E+02
   -.129E+03 0.484E+02 -.104E+03   0.135E+03 -.772E+02 0.114E+03   -.610E+01 0.289E+02 -.927E+01
   -.209E+03 0.230E+02 0.192E+03   0.228E+03 -.203E+02 -.194E+03   -.194E+02 -.277E+01 0.221E+01
   0.258E+03 -.543E+02 -.172E+03   -.277E+03 0.525E+02 0.171E+03   0.199E+02 0.184E+01 0.121E+01
   -.148E+03 0.139E+03 0.264E+03   0.137E+03 -.154E+03 -.284E+03   0.107E+02 0.151E+02 0.203E+02
   0.212E+03 0.370E+02 -.195E+03   -.233E+03 -.384E+02 0.202E+03   0.211E+02 0.139E+01 -.717E+01
   -.411E+02 0.197E+03 0.249E+03   0.203E+02 -.212E+03 -.271E+03   0.209E+02 0.153E+02 0.219E+02
   0.757E+02 0.132E+03 -.140E+03   -.102E+03 -.122E+03 0.142E+03   0.269E+02 -.104E+02 -.215E+01
   -.185E+03 0.141E+03 0.333E+03   0.178E+03 -.154E+03 -.359E+03   0.711E+01 0.123E+02 0.257E+02
   -.188E+03 -.288E+03 0.906E+02   0.180E+03 0.318E+03 -.838E+02   0.755E+01 -.307E+02 -.680E+01
   -.172E+03 -.298E+03 0.292E+02   0.164E+03 0.330E+03 -.232E+02   0.784E+01 -.326E+02 -.603E+01
   0.391E+03 -.551E+02 -.319E+02   -.418E+03 0.410E+02 0.457E+02   0.272E+02 0.142E+02 -.139E+02
   -.230E+03 0.310E+03 -.130E+03   0.242E+03 -.322E+03 0.142E+03   -.123E+02 0.121E+02 -.115E+02
   -.518E+02 -.346E+03 0.255E+03   0.367E+02 0.374E+03 -.256E+03   0.151E+02 -.281E+02 0.965E+00
   0.387E+03 -.192E+03 0.223E+02   -.415E+03 0.191E+03 -.729E+01   0.274E+02 0.482E+00 -.151E+02
   -.130E+03 0.166E+03 -.290E+03   0.139E+03 -.176E+03 0.303E+03   -.907E+01 0.987E+01 -.127E+02
   0.409E+03 -.189E+03 0.659E+02   -.440E+03 0.185E+03 -.567E+02   0.316E+02 0.418E+01 -.923E+01
   -.681E+02 0.294E+03 0.301E+02   0.894E+02 -.300E+03 -.147E+02   -.214E+02 0.625E+01 -.155E+02
   0.171E+03 -.314E+03 0.186E+03   -.183E+03 0.326E+03 -.198E+03   0.119E+02 -.121E+02 0.120E+02
   -.365E+03 0.212E+03 -.986E+02   0.397E+03 -.208E+03 0.898E+02   -.314E+02 -.370E+01 0.885E+01
   0.200E+03 -.245E+03 0.164E+03   -.209E+03 0.256E+03 -.176E+03   0.896E+01 -.111E+02 0.119E+02
   0.749E+02 -.294E+03 -.567E+02   -.959E+02 0.299E+03 0.421E+02   0.211E+02 -.507E+01 0.147E+02
   -.413E+03 0.530E+02 0.127E+02   0.440E+03 -.387E+02 -.258E+02   -.275E+02 -.144E+02 0.132E+02
   -.379E+03 0.202E+03 0.168E+02   0.406E+03 -.202E+03 -.331E+02   -.272E+02 -.481E-01 0.163E+02
   0.162E+03 0.331E+03 -.748E+02   -.147E+03 -.359E+03 0.733E+02   -.153E+02 0.281E+02 0.141E+01
   0.138E+03 0.270E+03 -.130E+03   -.130E+03 -.300E+03 0.123E+03   -.801E+01 0.305E+02 0.639E+01
   0.170E+03 0.308E+03 -.457E+02   -.162E+03 -.341E+03 0.405E+02   -.782E+01 0.328E+02 0.529E+01
   0.674E+02 -.139E+03 -.329E+03   -.458E+02 0.145E+03 0.353E+03   -.216E+02 -.581E+01 -.243E+02
   0.545E+02 -.233E+03 -.357E+03   -.314E+02 0.245E+03 0.377E+03   -.232E+02 -.118E+02 -.203E+02
   0.784E+02 0.108E+03 -.335E+03   -.897E+02 -.867E+02 0.353E+03   0.113E+02 -.211E+02 -.181E+02
   -.344E+02 0.259E+03 0.357E+03   0.106E+02 -.273E+03 -.382E+03   0.239E+02 0.137E+02 0.250E+02
   -.720E+02 -.150E+03 0.286E+03   0.862E+02 0.128E+03 -.299E+03   -.143E+02 0.215E+02 0.128E+02
   0.120E+03 0.145E+03 -.234E+03   -.134E+03 -.123E+03 0.249E+03   0.144E+02 -.223E+02 -.146E+02
   -.986E+02 0.888E+02 0.266E+03   0.776E+02 -.948E+02 -.291E+03   0.210E+02 0.605E+01 0.249E+02
   0.142E+03 0.117E+03 -.218E+03   -.161E+03 -.102E+03 0.230E+03   0.199E+02 -.149E+02 -.117E+02
   -.130E+03 -.113E+03 0.199E+03   0.150E+03 0.982E+02 -.211E+03   -.199E+02 0.151E+02 0.122E+02
   -.104E+03 -.106E+03 0.326E+03   0.116E+03 0.852E+02 -.345E+03   -.115E+02 0.209E+02 0.186E+02
   -.445E+01 -.294E+03 -.187E+03   0.279E+02 0.310E+03 0.211E+03   -.236E+02 -.156E+02 -.240E+02
   -.482E+02 0.244E+03 0.343E+03   0.248E+02 -.257E+03 -.364E+03   0.235E+02 0.124E+02 0.203E+02
   0.214E+03 -.934E+02 0.404E+03   -.226E+03 0.905E+02 -.426E+03   0.120E+02 0.283E+01 0.220E+02
   -.100E+03 0.863E+02 -.409E+03   0.110E+03 -.854E+02 0.425E+03   -.971E+01 -.880E+00 -.161E+02
   0.207E+03 -.695E+02 0.367E+03   -.217E+03 0.674E+02 -.384E+03   0.102E+02 0.217E+01 0.177E+02
   0.187E+03 -.297E+02 0.277E+03   -.183E+03 0.502E+02 -.299E+03   -.375E+01 -.207E+02 0.220E+02
   -.190E+03 0.159E+02 -.292E+03   0.185E+03 -.361E+02 0.314E+03   0.430E+01 0.203E+02 -.216E+02
   -.240E+03 0.101E+03 -.375E+03   0.252E+03 -.988E+02 0.397E+03   -.122E+02 -.246E+01 -.222E+02
   0.127E+03 -.245E+03 -.965E+02   -.131E+03 0.259E+03 0.763E+02   0.357E+01 -.136E+02 0.203E+02
   0.139E+03 -.295E+03 -.210E+03   -.145E+03 0.312E+03 0.203E+03   0.652E+01 -.170E+02 0.748E+01
   0.139E+03 0.284E+03 -.700E+02   -.139E+03 -.301E+03 0.441E+02   0.473E+00 0.167E+02 0.260E+02
   -.214E+03 -.196E+03 0.811E+02   0.230E+03 0.199E+03 -.883E+02   -.166E+02 -.259E+01 0.719E+01
   0.178E+03 0.348E+03 0.858E+01   -.183E+03 -.373E+03 -.324E+02   0.548E+01 0.251E+02 0.239E+02
   0.108E+03 0.267E+03 -.618E+02   -.108E+03 -.290E+03 0.391E+02   0.346E+00 0.228E+02 0.227E+02
   -.377E+03 0.621E+02 -.956E+02   0.402E+03 -.684E+02 0.772E+02   -.251E+02 0.633E+01 0.185E+02
   -.434E+03 0.500E+02 0.124E+03   0.451E+03 -.541E+02 -.131E+03   -.178E+02 0.415E+01 0.712E+01
   0.966E+02 -.340E+03 -.135E+03   -.962E+02 0.360E+03 0.126E+03   -.457E+00 -.208E+02 0.805E+01
   0.387E+03 -.645E+02 -.107E+03   -.405E+03 0.689E+02 0.114E+03   0.183E+02 -.443E+01 -.723E+01
   -.288E+02 0.369E+03 0.189E+03   0.280E+02 -.390E+03 -.181E+03   0.823E+00 0.215E+02 -.784E+01
   0.517E+03 -.195E+02 -.535E+02   -.541E+03 0.232E+02 0.611E+02   0.237E+02 -.370E+01 -.759E+01
   0.376E+03 -.654E+02 0.710E+02   -.401E+03 0.718E+02 -.525E+02   0.248E+02 -.648E+01 -.186E+02
   -.141E+03 0.234E+03 0.618E+02   0.143E+03 -.248E+03 -.413E+02   -.282E+01 0.135E+02 -.205E+02
   -.138E+03 0.296E+03 0.222E+03   0.145E+03 -.312E+03 -.215E+03   -.645E+01 0.161E+02 -.756E+01
   -.163E+03 -.363E+03 0.292E+01   0.169E+03 0.389E+03 0.208E+02   -.547E+01 -.262E+02 -.238E+02
   -.952E+02 -.275E+03 0.840E+01   0.955E+02 0.298E+03 0.147E+02   -.298E+00 -.227E+02 -.232E+02
   -.159E+03 -.273E+03 0.970E+02   0.159E+03 0.289E+03 -.707E+02   -.270E+00 -.157E+02 -.264E+02
 -----------------------------------------------------------------------------------------------
   -.845E+01 0.375E+01 -.465E+01   0.512E-12 0.114E-12 0.782E-12   0.846E+01 -.405E+01 0.530E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.50070      6.56046      9.85085        -0.013984     -0.031017      0.056673
      1.55334      5.22970     11.35946        -0.005210     -0.000692      0.000583
      8.42798      1.29580      6.44282        -0.015599     -0.016337     -0.009783
     -1.49200     10.67663      8.28784         0.010852      0.017672      0.004645
      5.38946      6.71442      3.33111        -0.004883     -0.005113     -0.009987
     -2.99927      8.00610      8.17396         0.003815     -0.007411      0.001143
      3.74833      4.06903      3.39598         0.002129      0.002255     -0.002563
      3.19346      7.88894     11.31104        -0.012260      0.002868     -0.008145
      9.94048      3.95594      6.56881         0.028438     -0.004946      0.023070
     -3.63790     11.87035     13.19026        -0.006895     -0.003640      0.001320
     -1.50466      2.76520     13.09024        -0.002920     -0.012237      0.002145
      5.37980      9.18590     13.22191         0.001999     -0.002723     -0.001164
      8.44097      9.18885      1.64977         0.006155     -0.002791     -0.004225
      1.56547      2.76917      1.50139        -0.000414      0.002056      0.001411
     10.57424      0.08420      1.54904         0.002056     -0.001245     -0.002325
     -1.49702      5.27820      8.22015         0.003595      0.005618      0.001680
      3.14966      7.86644      8.24963         0.007123     -0.000283      0.009566
      9.96479      3.91639      3.40945         0.001694     -0.006482      0.001291
      5.28456      1.31940      3.42199        -0.002893     -0.003336     -0.010575
      1.65632     10.64002     11.28998         0.000934     -0.017913      0.007204
     -3.02685      8.03607     11.32243        -0.000772      0.001696     -0.005088
      8.43514      6.68557      6.52415         0.004788      0.001007      0.007885
      3.79860      4.09962      6.44122        -0.004349      0.014434     -0.007222
     -1.50275      2.69489      1.60556         0.020453     -0.021863     -0.022134
     -1.42768     10.73376     11.41261         0.030574      0.016730     -0.020547
     -1.46283      5.30457     11.42585         0.033360     -0.032133     -0.028471
      5.36134      1.31748      6.51638         0.037195     -0.056731     -0.006561
      5.38269      9.16120      1.66818         0.002920     -0.051393     -0.007121
      5.39449      6.80160      6.42527        -0.005470      0.030149     -0.003454
     -3.68574     11.80265      1.58080         0.022978      0.012671     -0.002871
      1.54169      5.16842      8.27021        -0.063595      0.007480      0.019865
      1.57751     10.66296      8.21628        -0.004947     -0.010310     -0.018290
      8.36594      1.22380      3.31366         0.006444     -0.019868      0.009428
      8.44032      9.25807     13.13025        -0.027791      0.028694     -0.004422
      8.41077      6.65072      3.30430        -0.032360      0.027946     -0.017802
     10.63098      0.14934     13.15327        -0.006663      0.011348      0.003445
      1.55362      2.79163     13.04825        -0.023210      0.029764     -0.022896
     11.71780      1.32901      1.93089         0.007412      0.014646      0.009916
     -1.87618      9.32492     11.72000         0.003345      0.001582      0.001521
      0.03548      5.50441     11.88869        -0.011966     -0.002935      0.001118
     -1.80075      6.95021      8.01023         0.002979      0.007276      0.007302
      1.92463      6.63504      8.10454        -0.011281     -0.011531      0.002600
      6.86234      1.54690      6.86406        -0.020826      0.005223     -0.001479
      4.90874     10.88070     13.17578         0.008219      0.013517      0.021166
      6.78838      9.49475      2.14927        -0.020560      0.006184      0.004539
     -4.78541     10.62740     12.81040        -0.007536     -0.018859     -0.011014
      8.82015      2.62818      2.99162        -0.000774     -0.003660     -0.013893
      5.02107      5.34251      6.61633         0.001459     -0.014377      0.012547
      4.92916      2.97174      3.36711         0.002740      0.008766      0.005937
      2.01942      8.98120     11.24977        -0.019164      0.016766     -0.016185
      0.07891     10.41673      7.87445         0.019050      0.000925     -0.001541
      8.74609      5.01482      6.73824        -0.012477      0.006164     -0.006522
      0.14419      2.45960     12.57260         0.030083      0.004206      0.001714
      2.04629      1.07999      1.55619         0.002337     -0.023960     -0.009329
      6.91830      6.46429      2.81867         0.008771      0.003443      0.010244
     11.32594      3.77659      2.34348        -0.005328      0.013575      0.002998
     -2.28770     11.77576     12.09551         0.003992     -0.001205     -0.006283
     -2.05308      4.17923     12.25696        -0.006828      0.024548     -0.010745
     11.16779      4.20783      7.54362        -0.017451      0.001090     -0.017819
      4.33995      7.74381      6.99094        -0.000732     -0.014168      0.025250
      4.84914      0.26195      7.52624         0.001489      0.017135     -0.018711
      4.30190      8.18019     12.40135        -0.005945      0.023253      0.017852
      4.80313      8.02869      2.56219         0.010957      0.018360     -0.002956
      4.26535      0.30180      2.47823        -0.029669     -0.003362     -0.021020
     -4.21637      7.75373      7.18692         0.000605     -0.006187     -0.006441
      2.12943      3.92361     12.14475        -0.000406     -0.016327      0.013423
      2.61849      3.80118      2.31163         0.007358     -0.006883      0.000011
      2.68141     11.62128     12.26164         0.032237     -0.010111      0.014603
      9.00841      7.78546      2.48739        -0.000281     -0.024113      0.013450
      2.08804     11.69818      7.18732        -0.003787     -0.007641      0.006763
      2.57672      4.24306      7.67002         0.014167     -0.007980     -0.010557
     -4.37561      8.18213     12.40111         0.008782     -0.011119     -0.002603
      9.22998      0.17187      2.64785        -0.012490      0.005921      0.011951
     -0.07084      2.83364      2.08916        -0.018982      0.000450      0.002075
      0.01769     10.94770     11.79760        -0.029916     -0.001835      0.000933
     -2.17586      6.58597     11.76498        -0.006283      0.010019     -0.000494
      0.16709      4.91142      7.71572         0.049417      0.000942      0.004962
      2.33517      9.39386      7.97214        -0.016765      0.032715      0.001547
      4.61301      2.58128      6.78612        -0.011557      0.017115     -0.002188
      7.01234      9.11413     12.62891         0.027343     -0.001528     -0.002221
      4.46539     10.34085      1.87201         0.001626      0.006257     -0.014226
      2.46890      1.61065     12.84140         0.003181     -0.008705      0.005207
      9.12528      5.37125      2.95591         0.003751     -0.003174      0.001385
      6.76489      7.10136      6.97004        -0.015032     -0.000235      0.014100
      6.92625      0.99548      2.92621         0.011536      0.002716     -0.010894
     -2.37548      9.50036      7.76633        -0.004466      0.005532     -0.004917
      2.49002      6.45507     11.66790        -0.009754     -0.011751      0.001445
      4.45630      5.50037      2.99291         0.015578      0.025716     -0.001338
     11.23084      1.46850     12.68179        -0.001768     -0.015711     -0.003523
     -4.30269     10.48964      2.04360         0.004407      0.007309      0.003235
      9.32084      2.46033      6.97378         0.008067      0.002276      0.006903
     -1.58464      2.96229      0.10454        -0.000041     -0.009591      0.027194
     -1.56435     11.00260      9.87165         0.003723     -0.000850      0.015172
     -1.46087      4.95003      9.96566        -0.002328      0.002061      0.042056
      3.87031      7.78474      9.82197         0.024608     -0.016793     -0.027106
      5.23010      0.76550      5.11836         0.006122      0.008994      0.031995
      5.37864      8.65711      0.24222         0.017469     -0.000853      0.039582
     -3.13028     11.65269      0.15598        -0.008382     -0.009966      0.014430
     10.40380      3.82278      5.03613        -0.000638     -0.008557     -0.010199
      5.40970      7.12878      4.89398        -0.003832     -0.004960      0.005438
     -3.47396      8.14161      9.70020        -0.008037      0.006602     -0.003382
      1.52030      4.81760      9.79612         0.000907     -0.002344     -0.021852
      3.14062      4.18388      4.87872         0.001012      0.007646      0.006523
     10.07722      0.30285     14.57758         0.002417      0.011677     -0.016452
      8.50641      8.99071     14.63184         0.001234      0.009398     -0.010790
      8.50056      0.97853      4.85839        -0.006391      0.012869     -0.018085
      1.71027     11.23340      9.60641        -0.006225      0.008304     -0.019853
      1.55811      3.29472     14.47323        -0.006327      0.002778     -0.009488
      8.40490      6.98758      4.76728         0.002564      0.003391     -0.010685
 -----------------------------------------------------------------------------------
    total drift:                                0.010078     -0.294060      0.644625


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96588161 eV

  energy  without entropy=    -1008.96588161  energy(sigma->0) =    -1008.96588161
 
 d Force = 0.4625496E-03[ 0.346E-03, 0.579E-03]  d Energy = 0.2587394E-03 0.204E-03
 d Force = 0.4540202E+01[ 0.454E+01, 0.454E+01]  d Ewald  = 0.4247289E+01 0.293E+00


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


    POTLOK:  cpu time      2.4195: real time      2.4254


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


 stress matrix after NEB project (eV)
     -0.31131     -0.14403     -0.15666
     -0.14709     -0.01548     -0.01182
     -0.15580     -0.00871     -0.47331
  FORCES: max atom, RMS     0.068153    0.025649
  FORCE total and by dimension    0.267781    0.063595
  Stress total and by dimension    0.642334    0.473313
 Conjugate gradient step on ions:
 trial-energy change:   -0.000259  1 .order   -0.000519   -0.000743   -0.000296
  (g-gl).g = 0.214E-02      g.g   = 0.202E-02  gl.gl    = 0.171E-02
 g(Force)  = 0.167E-02   g(Stress)= 0.352E-03 ortho     =-0.115E-03
 gamma     =   1.24924
 trial     =   0.39547
 opt step  =   0.65661  (harmonic =   0.65661) maximal distance =0.00349219
 next E    = -1008.966240   (d E  =  -0.00062)


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


    WAVPRE:  cpu time      0.0194: real time      0.0196
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0038: real time      0.0038

 real space projection operators:
  total allocation   :      45223.77 KBytes
  max/ min on nodes  :       1538.53        989.70

    ORTHCH:  cpu time      0.1815: real time      0.1819
    POTLOK:  cpu time      2.4080: real time      2.4138
    EDDIAG:  cpu time      0.5198: real time      0.5210
     LOOP+:  cpu time    119.9188: real time    120.2205


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




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


    TRIAL :  cpu time      2.8437: real time      2.8504
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8513: real time      2.8580

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.1753028E-03  (-0.1196533E-01)
 number of electron     771.0000075 magnetization       1.0000000
 augmentation part      164.3515464 magnetization       0.0524675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.90673154
  Ewald energy   TEWEN  =     -3839.66742932
  -Hartree energ DENC   =    -65602.34004674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29670767
  PAW double counting   =     84546.50266719   -91980.68239165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.25878980
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96570951 eV

  energy without entropy =    -1008.96570951  energy(sigma->0) =    -1008.96570951


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




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


    TRIAL :  cpu time      3.2604: real time      3.2682
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2613: real time      3.2696

 eigenvalue-minimisations  :  3370
 total energy-change (2. order) :-0.2571301E-03  (-0.2571301E-03)
 number of electron     771.0000075 magnetization       1.0000000
 augmentation part      164.3515464 magnetization       0.0524675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.90673154
  Ewald energy   TEWEN  =     -3839.66742932
  -Hartree energ DENC   =    -65602.34004674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29670767
  PAW double counting   =     84546.50266719   -91980.68239165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.25904693
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96596664 eV

  energy without entropy =    -1008.96596664  energy(sigma->0) =    -1008.96596664


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




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


    TRIAL :  cpu time      2.8507: real time      2.8574
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.8516: real time      2.8587

 eigenvalue-minimisations  :  2810
 total energy-change (2. order) :-0.2913529E-04  (-0.2913562E-04)
 number of electron     771.0000075 magnetization       1.0000000
 augmentation part      164.3515464 magnetization       0.0524675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.90673154
  Ewald energy   TEWEN  =     -3839.66742932
  -Hartree energ DENC   =    -65602.34004674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29670767
  PAW double counting   =     84546.50266719   -91980.68239165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.25907607
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96599577 eV

  energy without entropy =    -1008.96599577  energy(sigma->0) =    -1008.96599577


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




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


    TRIAL :  cpu time      2.0088: real time      2.0135
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0101: real time      2.0150

 eigenvalue-minimisations  :  1650
 total energy-change (2. order) :-0.1491557E-05  (-0.1491558E-05)
 number of electron     771.0000075 magnetization       1.0000000
 augmentation part      164.3515464 magnetization       0.0524675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.90673154
  Ewald energy   TEWEN  =     -3839.66742932
  -Hartree energ DENC   =    -65602.34004674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29670767
  PAW double counting   =     84546.50266719   -91980.68239165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.25907756
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96599727 eV

  energy without entropy =    -1008.96599727  energy(sigma->0) =    -1008.96599727


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




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


    TRIAL :  cpu time      1.8653: real time      1.8697
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1543: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      2.0209: real time      2.0258

 eigenvalue-minimisations  :  1430
 total energy-change (2. order) :-0.4372559E-06  (-0.4368002E-06)
 number of electron     771.0000082 magnetization       1.0000000
 augmentation part      164.3529217 magnetization       0.0519521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.90673154
  Ewald energy   TEWEN  =     -3839.66742932
  -Hartree energ DENC   =    -65602.34004674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29670767
  PAW double counting   =     84546.50266719   -91980.68239165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.25907800
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96599770 eV

  energy without entropy =    -1008.96599770  energy(sigma->0) =    -1008.96599770


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




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


    POTLOK:  cpu time      0.4704: real time      0.4715
    SETDIJ:  cpu time      1.8020: real time      1.8062
    TRIAL :  cpu time      2.0141: real time      2.0191
    CORREC:  cpu time      3.4235: real time      3.4319
    CHARGE:  cpu time      0.1646: real time      0.1650
    --------------------------------------------
      LOOP:  cpu time      7.8758: real time      7.8950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2674464E-03  (-0.4926847E-04)
 number of electron     771.0000082 magnetization       1.0000000
 augmentation part      164.3512072 magnetization       0.0519001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.90673154
  Ewald energy   TEWEN  =     -3839.66742932
  -Hartree energ DENC   =    -65606.63997067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.54733724
  PAW double counting   =     84538.06834248   -91972.19291381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.26466933
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96573026 eV

  energy without entropy =    -1008.96573026  energy(sigma->0) =    -1008.96573026


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




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


    POTLOK:  cpu time      0.4761: real time      0.4772
    SETDIJ:  cpu time      1.9336: real time      1.9382
    TRIAL :  cpu time      1.9088: real time      1.9136
    CORREC:  cpu time      3.3488: real time      3.3570
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.8235: real time      7.8426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5230338E-04  (-0.3156881E-04)
 number of electron     771.0000082 magnetization       1.0000000
 augmentation part      164.3512169 magnetization       0.0518255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.90673154
  Ewald energy   TEWEN  =     -3839.66742932
  -Hartree energ DENC   =    -65606.22657217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52917397
  PAW double counting   =     84537.81476301   -91971.77949110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.81980009
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96578256 eV

  energy without entropy =    -1008.96578256  energy(sigma->0) =    -1008.96578256


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4708: real time      0.4719
    SETDIJ:  cpu time      1.9096: real time      1.9141
    TRIAL :  cpu time      2.0787: real time      2.0838
    CORREC:  cpu time      3.4691: real time      3.4775
    CHARGE:  cpu time      0.1608: real time      0.1612
    --------------------------------------------
      LOOP:  cpu time      8.0897: real time      8.1098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2823013E-04  (-0.1020377E-04)
 number of electron     771.0000082 magnetization       1.0000000
 augmentation part      164.3502929 magnetization       0.0519580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.90673154
  Ewald energy   TEWEN  =     -3839.66742932
  -Hartree energ DENC   =    -65605.58925427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48631969
  PAW double counting   =     84538.97319252   -91973.02539027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.32682228
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96581079 eV

  energy without entropy =    -1008.96581079  energy(sigma->0) =    -1008.96581079


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4737: real time      0.4749
    SETDIJ:  cpu time      1.9677: real time      1.9723
    TRIAL :  cpu time      1.9697: real time      1.9745
    CORREC:  cpu time      3.3332: real time      3.3414
    EDDIAG:  cpu time      0.5347: real time      0.5360
    CHARGE:  cpu time      0.1610: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time      8.4412: real time      8.4617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3400171E-05  (-0.3515612E-05)
 number of electron     771.0000082 magnetization       1.0000000
 augmentation part      164.3497709 magnetization       0.0519716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.90673154
  Ewald energy   TEWEN  =     -3839.66742932
  -Hartree energ DENC   =    -65605.34533191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46925038
  PAW double counting   =     84539.52795820   -91973.59605943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.53777527
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96581419 eV

  energy without entropy =    -1008.96581419  energy(sigma->0) =    -1008.96581419


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


  average scaling for gradient   0.7631


 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 -85.9009       2 -53.9232       3 -54.2139       4 -54.2325       5 -53.7826
       6 -51.7294       7 -51.9399       8 -52.4163       9 -51.7278      10-106.0311
      11-105.9105      12-105.5050      13-105.8829      14-105.4014      15-106.0365
      16-104.8020      17-106.0222      18-105.3623      19-105.6724      20-105.8169
      21-105.3562      22-104.7999      23-105.6347      24 -84.9070      25 -85.5389
      26 -85.2301      27 -86.0695      28 -85.4318      29 -85.2467      30 -85.0400
      31 -85.2903      32 -86.1399      33 -85.5296      34 -84.9055      35 -85.1918
      36 -85.0803      37 -85.4363      38-125.3217      39-125.5295      40-126.2566
      41-123.5498      42-125.5533      43-126.8427      44-125.2920      45-125.5854
      46-125.3089      47-125.5313      48-125.3995      49-123.9602      50-124.2677
      51-126.8805      52-123.5059      53-125.5789      54-125.2635      55-126.2020
      56-125.0701      57-125.6060      58-125.3746      59-123.4734      60-125.4818
      61-126.7576      62-124.1281      63-126.2387      64-125.3392      65-123.4652
      66-126.2786      67-123.8114      68-125.4091      69-125.3454      70-126.7919
      71-125.4276      72-125.0624      73-125.6138      74-125.0609      75-125.5843
      76-125.3454      77-125.0774      78-126.0591      79-125.9355      80-125.0780
      81-125.6737      82-125.6599      83-125.3097      84-125.0581      85-125.5501
      86-125.1172      87-125.3083      88-125.0529      89-125.3128      90-125.2934
      91-125.1135      92-125.3154      93-126.6289      94-125.1887      95-124.8476
      96-125.9276      97-125.4706      98-125.3468      99-123.6882     100-126.2143
     101-123.6857     102-126.3053     103-123.7938     104-125.3675     105-125.2939
     106-126.6289     107-125.9790     108-125.4453     109-125.1396
 
 
 
 E-fermi :   1.7160     XC(G=0):  -6.4952     alpha+bet : -5.9035

 Fermi energy:         1.7159770530

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1783      1.00000
      2    -140.1645      1.00000
      3    -139.8678      1.00000
      4    -139.7289      1.00000
      5    -138.3509      1.00000
      6    -137.8749      1.00000
      7    -137.6627      1.00000
      8    -137.6618      1.00000
      9    -113.2881      1.00000
     10    -106.8607      1.00000
     11    -106.8554      1.00000
     12    -106.8471      1.00000
     13    -106.7332      1.00000
     14    -106.7074      1.00000
     15    -106.6411      1.00000
     16    -106.4958      1.00000
     17    -106.4592      1.00000
     18    -106.3287      1.00000
     19    -106.2238      1.00000
     20    -106.1854      1.00000
     21    -106.1795      1.00000
     22    -105.6259      1.00000
     23    -105.6238      1.00000
     24     -94.4313      1.00000
     25     -94.4139      1.00000
     26     -94.4116      1.00000
     27     -94.3953      1.00000
     28     -94.3471      1.00000
     29     -94.3320      1.00000
     30     -94.1079      1.00000
     31     -94.0979      1.00000
     32     -94.0545      1.00000
     33     -93.9683      1.00000
     34     -93.9573      1.00000
     35     -93.9101      1.00000
     36     -92.5922      1.00000
     37     -92.5668      1.00000
     38     -92.5439      1.00000
     39     -92.1239      1.00000
     40     -92.0807      1.00000
     41     -92.0662      1.00000
     42     -91.9239      1.00000
     43     -91.9221      1.00000
     44     -91.8607      1.00000
     45     -91.8600      1.00000
     46     -91.8505      1.00000
     47     -91.8500      1.00000
     48     -69.2593      1.00000
     49     -69.1886      1.00000
     50     -69.1369      1.00000
     51     -66.6024      1.00000
     52     -66.5954      1.00000
     53     -66.5932      1.00000
     54     -66.5883      1.00000
     55     -66.5834      1.00000
     56     -66.5808      1.00000
     57     -66.5789      1.00000
     58     -66.5746      1.00000
     59     -66.5545      1.00000
     60     -66.4746      1.00000
     61     -66.4667      1.00000
     62     -66.4494      1.00000
     63     -66.4464      1.00000
     64     -66.4389      1.00000
     65     -66.4198      1.00000
     66     -66.3971      1.00000
     67     -66.3700      1.00000
     68     -66.3420      1.00000
     69     -66.2517      1.00000
     70     -66.2265      1.00000
     71     -66.2103      1.00000
     72     -66.1999      1.00000
     73     -66.1949      1.00000
     74     -66.1523      1.00000
     75     -66.0849      1.00000
     76     -66.0645      1.00000
     77     -66.0233      1.00000
     78     -65.9808      1.00000
     79     -65.9617      1.00000
     80     -65.9415      1.00000
     81     -65.9363      1.00000
     82     -65.9200      1.00000
     83     -65.9160      1.00000
     84     -65.9134      1.00000
     85     -65.8812      1.00000
     86     -65.8744      1.00000
     87     -65.3966      1.00000
     88     -65.3958      1.00000
     89     -65.3570      1.00000
     90     -65.3515      1.00000
     91     -65.3084      1.00000
     92     -65.3082      1.00000
     93     -25.6777      1.00000
     94     -25.3615      1.00000
     95     -24.9653      1.00000
     96     -24.9576      1.00000
     97     -24.9391      1.00000
     98     -24.8899      1.00000
     99     -24.6881      1.00000
    100     -24.6403      1.00000
    101     -24.5453      1.00000
    102     -24.4912      1.00000
    103     -24.3385      1.00000
    104     -24.3133      1.00000
    105     -24.2010      1.00000
    106     -24.1774      1.00000
    107     -23.9221      1.00000
    108     -23.3541      1.00000
    109     -23.3095      1.00000
    110     -23.1720      1.00000
    111     -23.1156      1.00000
    112     -22.9529      1.00000
    113     -22.8841      1.00000
    114     -22.8594      1.00000
    115     -22.7220      1.00000
    116     -22.6514      1.00000
    117     -22.5875      1.00000
    118     -22.5449      1.00000
    119     -22.5025      1.00000
    120     -22.4329      1.00000
    121     -22.3874      1.00000
    122     -22.3439      1.00000
    123     -22.2869      1.00000
    124     -22.2584      1.00000
    125     -22.2526      1.00000
    126     -22.2371      1.00000
    127     -22.2284      1.00000
    128     -22.1815      1.00000
    129     -22.1571      1.00000
    130     -22.1280      1.00000
    131     -22.0308      1.00000
    132     -21.9992      1.00000
    133     -21.9895      1.00000
    134     -21.9849      1.00000
    135     -21.9773      1.00000
    136     -21.9763      1.00000
    137     -21.9581      1.00000
    138     -21.9429      1.00000
    139     -21.9120      1.00000
    140     -21.9070      1.00000
    141     -21.8897      1.00000
    142     -21.8647      1.00000
    143     -21.8460      1.00000
    144     -21.8153      1.00000
    145     -21.8112      1.00000
    146     -21.7687      1.00000
    147     -21.7618      1.00000
    148     -21.7448      1.00000
    149     -21.7262      1.00000
    150     -21.7045      1.00000
    151     -21.6738      1.00000
    152     -21.6615      1.00000
    153     -21.3152      1.00000
    154     -20.7401      1.00000
    155     -20.6415      1.00000
    156     -20.5536      1.00000
    157     -20.4456      1.00000
    158     -20.3630      1.00000
    159     -20.0383      1.00000
    160     -19.9868      1.00000
    161     -19.8169      1.00000
    162     -19.7628      1.00000
    163     -19.7137      1.00000
    164     -19.5501      1.00000
    165     -14.1128      1.00000
    166     -13.2844      1.00000
    167     -13.2482      1.00000
    168     -13.1562      1.00000
    169     -13.0322      1.00000
    170     -12.6065      1.00000
    171     -12.1880      1.00000
    172     -12.1333      1.00000
    173     -12.0832      1.00000
    174     -12.0292      1.00000
    175     -11.8226      1.00000
    176     -11.8089      1.00000
    177     -11.7764      1.00000
    178     -11.5187      1.00000
    179     -11.3993      1.00000
    180     -10.8373      1.00000
    181     -10.8219      1.00000
    182     -10.7825      1.00000
    183     -10.7052      1.00000
    184     -10.4859      1.00000
    185     -10.3123      1.00000
    186     -10.2591      1.00000
    187     -10.2196      1.00000
    188     -10.1574      1.00000
    189     -10.0336      1.00000
    190      -9.9992      1.00000
    191      -9.9590      1.00000
    192      -9.8715      1.00000
    193      -9.7869      1.00000
    194      -9.7739      1.00000
    195      -9.7089      1.00000
    196      -9.5720      1.00000
    197      -9.5403      1.00000
    198      -9.5128      1.00000
    199      -9.4092      1.00000
    200      -9.3649      1.00000
    201      -9.3263      1.00000
    202      -9.2612      1.00000
    203      -9.1628      1.00000
    204      -9.1432      1.00000
    205      -9.0790      1.00000
    206      -9.0407      1.00000
    207      -9.0023      1.00000
    208      -8.9214      1.00000
    209      -8.9129      1.00000
    210      -8.8862      1.00000
    211      -8.8522      1.00000
    212      -8.8460      1.00000
    213      -8.8314      1.00000
    214      -8.7942      1.00000
    215      -8.7269      1.00000
    216      -8.6700      1.00000
    217      -8.5891      1.00000
    218      -8.5452      1.00000
    219      -8.5117      1.00000
    220      -8.4616      1.00000
    221      -8.4377      1.00000
    222      -8.4113      1.00000
    223      -8.2887      1.00000
    224      -8.2282      1.00000
    225      -7.9715      1.00000
    226      -7.9592      1.00000
    227      -7.6110      1.00000
    228      -7.5944      1.00000
    229      -7.4214      1.00000
    230      -7.3755      1.00000
    231      -7.3672      1.00000
    232      -7.3174      1.00000
    233      -7.1544      1.00000
    234      -7.1373      1.00000
    235      -7.0776      1.00000
    236      -7.0376      1.00000
    237      -7.0047      1.00000
    238      -6.9603      1.00000
    239      -6.8484      1.00000
    240      -6.8193      1.00000
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    242      -6.7189      1.00000
    243      -6.6665      1.00000
    244      -6.6384      1.00000
    245      -6.6130      1.00000
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    248      -6.5321      1.00000
    249      -6.5176      1.00000
    250      -6.4906      1.00000
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    252      -6.4677      1.00000
    253      -6.4283      1.00000
    254      -6.4033      1.00000
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    261      -6.2586      1.00000
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    263      -6.1463      1.00000
    264      -6.1023      1.00000
    265      -6.0876      1.00000
    266      -5.9765      1.00000
    267      -5.9262      1.00000
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    269      -5.8684      1.00000
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    280      -5.5075      1.00000
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    283      -5.4408      1.00000
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    289      -5.3310      1.00000
    290      -5.2990      1.00000
    291      -5.2824      1.00000
    292      -5.2580      1.00000
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    300      -5.1168      1.00000
    301      -5.1004      1.00000
    302      -5.0906      1.00000
    303      -5.0704      1.00000
    304      -5.0415      1.00000
    305      -5.0218      1.00000
    306      -5.0072      1.00000
    307      -4.9670      1.00000
    308      -4.9603      1.00000
    309      -4.9286      1.00000
    310      -4.8749      1.00000
    311      -4.8649      1.00000
    312      -4.7885      1.00000
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    314      -4.7121      1.00000
    315      -4.6684      1.00000
    316      -4.6484      1.00000
    317      -4.6265      1.00000
    318      -4.5881      1.00000
    319      -4.5417      1.00000
    320      -4.5217      1.00000
    321      -4.5119      1.00000
    322      -4.4796      1.00000
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    324      -4.3509      1.00000
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    327      -4.3018      1.00000
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    342      -3.9556      1.00000
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    346      -3.8573      1.00000
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    368      -3.2596      1.00000
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    370      -3.1986      1.00000
    371      -3.0230      1.00000
    372      -2.9287      1.00000
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    380      -2.1344      1.00000
    381       0.1330      1.00000
    382       0.1871      1.00000
    383       0.1915      1.00000
    384       0.2130      1.00000
    385       0.2630      1.00000
    386       1.3651      1.00000
    387       3.3374      0.00000
    388       4.0111      0.00000
    389       4.1186      0.00000
    390       4.4509      0.00000
    391       4.5333      0.00000
    392       4.6260      0.00000
    393       4.7239      0.00000
    394       4.8388      0.00000
    395       5.0153      0.00000
    396       5.0686      0.00000
    397       5.1293      0.00000
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    399       5.3185      0.00000
    400       5.3648      0.00000
    401       5.4561      0.00000
    402       5.4795      0.00000
    403       5.5541      0.00000
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    411       6.1635      0.00000
    412       6.2255      0.00000
    413       6.2561      0.00000
    414       6.3062      0.00000
    415       6.3223      0.00000
    416       6.3920      0.00000
    417       6.4581      0.00000
    418       6.4718      0.00000
    419       6.5186      0.00000
    420       6.5542      0.00000
    421       6.5811      0.00000
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    424       6.6955      0.00000
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    450       7.3686      0.00000
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    520       9.4541      0.00000
 Fermi energy:         1.7159770530

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1783      1.00000
      2    -140.1645      1.00000
      3    -139.8677      1.00000
      4    -139.7290      1.00000
      5    -138.3501      1.00000
      6    -137.8749      1.00000
      7    -137.6628      1.00000
      8    -137.6617      1.00000
      9    -113.1537      1.00000
     10    -106.8607      1.00000
     11    -106.8554      1.00000
     12    -106.8467      1.00000
     13    -106.7332      1.00000
     14    -106.7074      1.00000
     15    -106.6411      1.00000
     16    -106.4958      1.00000
     17    -106.4592      1.00000
     18    -106.3287      1.00000
     19    -106.2238      1.00000
     20    -106.1854      1.00000
     21    -106.1795      1.00000
     22    -105.6259      1.00000
     23    -105.6237      1.00000
     24     -94.4313      1.00000
     25     -94.4139      1.00000
     26     -94.4116      1.00000
     27     -94.3953      1.00000
     28     -94.3471      1.00000
     29     -94.3320      1.00000
     30     -94.1079      1.00000
     31     -94.0980      1.00000
     32     -94.0544      1.00000
     33     -93.9682      1.00000
     34     -93.9572      1.00000
     35     -93.9100      1.00000
     36     -92.5920      1.00000
     37     -92.5671      1.00000
     38     -92.5436      1.00000
     39     -92.1239      1.00000
     40     -92.0806      1.00000
     41     -92.0663      1.00000
     42     -91.9238      1.00000
     43     -91.9221      1.00000
     44     -91.8606      1.00000
     45     -91.8600      1.00000
     46     -91.8504      1.00000
     47     -91.8500      1.00000
     48     -69.0929      1.00000
     49     -69.0503      1.00000
     50     -69.0059      1.00000
     51     -66.6024      1.00000
     52     -66.5954      1.00000
     53     -66.5926      1.00000
     54     -66.5883      1.00000
     55     -66.5834      1.00000
     56     -66.5802      1.00000
     57     -66.5789      1.00000
     58     -66.5745      1.00000
     59     -66.5536      1.00000
     60     -66.4746      1.00000
     61     -66.4667      1.00000
     62     -66.4494      1.00000
     63     -66.4464      1.00000
     64     -66.4389      1.00000
     65     -66.4198      1.00000
     66     -66.3970      1.00000
     67     -66.3700      1.00000
     68     -66.3419      1.00000
     69     -66.2517      1.00000
     70     -66.2265      1.00000
     71     -66.2103      1.00000
     72     -66.1999      1.00000
     73     -66.1949      1.00000
     74     -66.1524      1.00000
     75     -66.0849      1.00000
     76     -66.0645      1.00000
     77     -66.0232      1.00000
     78     -65.9808      1.00000
     79     -65.9617      1.00000
     80     -65.9415      1.00000
     81     -65.9363      1.00000
     82     -65.9200      1.00000
     83     -65.9160      1.00000
     84     -65.9134      1.00000
     85     -65.8812      1.00000
     86     -65.8744      1.00000
     87     -65.3966      1.00000
     88     -65.3958      1.00000
     89     -65.3570      1.00000
     90     -65.3514      1.00000
     91     -65.3084      1.00000
     92     -65.3082      1.00000
     93     -25.6774      1.00000
     94     -25.3613      1.00000
     95     -24.9651      1.00000
     96     -24.9573      1.00000
     97     -24.9389      1.00000
     98     -24.8898      1.00000
     99     -24.6872      1.00000
    100     -24.6382      1.00000
    101     -24.5449      1.00000
    102     -24.4895      1.00000
    103     -24.3384      1.00000
    104     -24.3133      1.00000
    105     -24.2009      1.00000
    106     -24.1771      1.00000
    107     -23.9220      1.00000
    108     -23.3536      1.00000
    109     -23.3094      1.00000
    110     -23.1711      1.00000
    111     -23.1144      1.00000
    112     -22.9522      1.00000
    113     -22.8841      1.00000
    114     -22.8593      1.00000
    115     -22.7208      1.00000
    116     -22.6512      1.00000
    117     -22.5869      1.00000
    118     -22.5438      1.00000
    119     -22.5018      1.00000
    120     -22.4311      1.00000
    121     -22.3872      1.00000
    122     -22.3438      1.00000
    123     -22.2779      1.00000
    124     -22.2552      1.00000
    125     -22.2525      1.00000
    126     -22.2354      1.00000
    127     -22.2283      1.00000
    128     -22.1813      1.00000
    129     -22.1568      1.00000
    130     -22.1244      1.00000
    131     -22.0298      1.00000
    132     -21.9981      1.00000
    133     -21.9891      1.00000
    134     -21.9840      1.00000
    135     -21.9761      1.00000
    136     -21.9733      1.00000
    137     -21.9572      1.00000
    138     -21.9427      1.00000
    139     -21.9113      1.00000
    140     -21.9053      1.00000
    141     -21.8895      1.00000
    142     -21.8638      1.00000
    143     -21.8457      1.00000
    144     -21.8151      1.00000
    145     -21.8105      1.00000
    146     -21.7656      1.00000
    147     -21.7601      1.00000
    148     -21.7445      1.00000
    149     -21.7253      1.00000
    150     -21.7044      1.00000
    151     -21.6732      1.00000
    152     -21.6613      1.00000
    153     -21.2618      1.00000
    154     -20.7399      1.00000
    155     -20.6063      1.00000
    156     -20.5532      1.00000
    157     -20.4453      1.00000
    158     -20.3570      1.00000
    159     -20.0382      1.00000
    160     -19.9865      1.00000
    161     -19.8165      1.00000
    162     -19.7625      1.00000
    163     -19.7132      1.00000
    164     -19.5496      1.00000
    165     -14.1124      1.00000
    166     -13.2837      1.00000
    167     -13.2477      1.00000
    168     -13.1553      1.00000
    169     -13.0316      1.00000
    170     -12.6059      1.00000
    171     -12.1873      1.00000
    172     -12.1330      1.00000
    173     -12.0829      1.00000
    174     -12.0278      1.00000
    175     -11.8224      1.00000
    176     -11.8085      1.00000
    177     -11.7761      1.00000
    178     -11.5185      1.00000
    179     -11.3990      1.00000
    180     -10.8357      1.00000
    181     -10.8214      1.00000
    182     -10.7816      1.00000
    183     -10.7047      1.00000
    184     -10.4842      1.00000
    185     -10.3104      1.00000
    186     -10.2582      1.00000
    187     -10.2184      1.00000
    188     -10.1570      1.00000
    189     -10.0329      1.00000
    190      -9.9986      1.00000
    191      -9.9571      1.00000
    192      -9.8700      1.00000
    193      -9.7863      1.00000
    194      -9.7734      1.00000
    195      -9.7077      1.00000
    196      -9.5714      1.00000
    197      -9.5393      1.00000
    198      -9.5123      1.00000
    199      -9.4085      1.00000
    200      -9.3647      1.00000
    201      -9.3253      1.00000
    202      -9.2601      1.00000
    203      -9.1617      1.00000
    204      -9.1427      1.00000
    205      -9.0785      1.00000
    206      -9.0396      1.00000
    207      -9.0021      1.00000
    208      -8.9205      1.00000
    209      -8.9126      1.00000
    210      -8.8859      1.00000
    211      -8.8510      1.00000
    212      -8.8454      1.00000
    213      -8.8312      1.00000
    214      -8.7940      1.00000
    215      -8.7267      1.00000
    216      -8.6695      1.00000
    217      -8.5886      1.00000
    218      -8.5444      1.00000
    219      -8.5098      1.00000
    220      -8.4606      1.00000
    221      -8.4372      1.00000
    222      -8.4092      1.00000
    223      -8.2874      1.00000
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    225      -7.9666      1.00000
    226      -7.9423      1.00000
    227      -7.6101      1.00000
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    238      -6.9564      1.00000
    239      -6.8479      1.00000
    240      -6.8189      1.00000
    241      -6.7613      1.00000
    242      -6.7138      1.00000
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    250      -6.4903      1.00000
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    253      -6.4268      1.00000
    254      -6.4018      1.00000
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    256      -6.3685      1.00000
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    259      -6.2907      1.00000
    260      -6.2857      1.00000
    261      -6.2576      1.00000
    262      -6.1800      1.00000
    263      -6.1454      1.00000
    264      -6.1011      1.00000
    265      -6.0849      1.00000
    266      -5.9753      1.00000
    267      -5.9253      1.00000
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    280      -5.4907      1.00000
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    300      -5.1134      1.00000
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    482       8.2644      0.00000
    483       8.2668      0.00000
    484       8.2935      0.00000
    485       8.3541      0.00000
    486       8.3951      0.00000
    487       8.4045      0.00000
    488       8.4361      0.00000
    489       8.4807      0.00000
    490       8.5388      0.00000
    491       8.5587      0.00000
    492       8.5910      0.00000
    493       8.6052      0.00000
    494       8.6554      0.00000
    495       8.6660      0.00000
    496       8.7272      0.00000
    497       8.7388      0.00000
    498       8.7516      0.00000
    499       8.7713      0.00000
    500       8.8257      0.00000
    501       8.8349      0.00000
    502       8.8694      0.00000
    503       8.8858      0.00000
    504       8.8996      0.00000
    505       8.9207      0.00000
    506       8.9498      0.00000
    507       8.9859      0.00000
    508       9.0046      0.00000
    509       9.0316      0.00000
    510       9.1288      0.00000
    511       9.1485      0.00000
    512       9.2049      0.00000
    513       9.2401      0.00000
    514       9.2539      0.00000
    515       9.2668      0.00000
    516       9.2817      0.00000
    517       9.3337      0.00000
    518       9.3607      0.00000
    519       9.4142      0.00000
    520       9.4608      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
-79.961  15.923 -16.223  -0.016   0.016  -0.002  -0.015   0.013
 15.923   3.732  -6.563   0.009  -0.002  -0.006   0.009  -0.001
-16.223  -6.563  15.480  -0.011   0.003   0.008  -0.003   0.003
 -0.016   0.009  -0.011 -72.770  -0.012  -0.005 -63.452  -0.010
  0.016  -0.002   0.003  -0.012 -72.804  -0.009  -0.010 -63.483
 -0.002  -0.006   0.008  -0.005  -0.009 -72.778  -0.005  -0.007
 -0.015   0.009  -0.003 -63.452  -0.010  -0.005 -55.381  -0.008
  0.013  -0.001   0.003  -0.010 -63.483  -0.007  -0.008 -55.408
 -0.002  -0.006   0.005  -0.005  -0.007 -63.459  -0.004  -0.006
 -0.039  -0.013   0.047   8.853  -0.006  -0.001   5.240  -0.005
  0.006  -0.002   0.007  -0.006   8.846  -0.007  -0.005   5.241
  0.022   0.013  -0.028  -0.001  -0.007   8.851   0.007  -0.007
 -0.009  -0.001  -0.044   0.004   0.001  -0.021   0.000   0.001
 -0.012   0.002  -0.003   0.011  -0.021   0.001   0.009  -0.018
 -0.021  -0.000  -0.025   0.012   0.014   0.000   0.008   0.012
 -0.009   0.003  -0.004   0.001   0.005   0.010   0.001   0.005
 -0.003   0.001   0.012   0.020  -0.000   0.001   0.018  -0.000
 -0.019  -0.011   0.081  -0.018  -0.000   0.038  -0.015  -0.000
  0.011  -0.002   0.002  -0.008   0.017  -0.000  -0.006   0.018
  0.001  -0.007   0.049  -0.019  -0.009   0.014  -0.017  -0.007
  0.011  -0.002  -0.003  -0.000  -0.000  -0.008  -0.000  -0.003
  0.010   0.002  -0.023  -0.011  -0.000  -0.007  -0.014  -0.000
  0.032   0.035  -0.013   0.032  -0.000  -0.052   0.031  -0.000
 -0.009   0.001  -0.002   0.004  -0.017  -0.000   0.003  -0.016
  0.013   0.022  -0.011   0.025   0.003  -0.028   0.025   0.002
 -0.011  -0.001  -0.001  -0.000   0.001   0.004  -0.000   0.000
 -0.011  -0.009   0.002   0.009   0.000   0.017   0.008   0.001
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.004  -0.000
  0.000   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.008   0.001  -0.022  -0.002   0.000  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.000   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.010   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.012  -0.001   0.032   0.001  -0.021   0.026   0.001
 -0.001  -0.001  -0.000   0.004   0.017   0.005   0.003   0.017
  0.004   0.006   0.001   0.002   0.006   0.017   0.004   0.005
 -0.002  -0.001   0.000  -0.003   0.024  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.003  -0.008   0.013   0.002
  0.001   0.001  -0.000  -0.003  -0.001   0.000  -0.002  -0.002
 -0.001  -0.004  -0.002  -0.006  -0.001  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.929  15.885 -16.220  -0.002   0.015  -0.020  -0.000   0.013
 15.885   3.754  -6.500   0.001  -0.002   0.005  -0.000  -0.001
-16.220  -6.500  15.861   0.027   0.002  -0.035   0.016   0.003
 -0.002   0.001   0.027 -72.670  -0.004   0.014 -63.370  -0.003
  0.015  -0.002   0.002  -0.004 -72.694  -0.002  -0.003 -63.399
 -0.020   0.005  -0.035   0.014  -0.002 -72.689   0.001  -0.002
 -0.000  -0.000   0.016 -63.370  -0.003   0.001 -55.310  -0.003
  0.013  -0.001   0.003  -0.003 -63.399  -0.002  -0.003 -55.341
 -0.019   0.006  -0.019   0.001  -0.002 -63.380  -0.006  -0.001
  0.006   0.001  -0.034   8.871  -0.000   0.109   5.259   0.000
  0.005  -0.003   0.010  -0.000   8.942   0.001   0.000   5.340
 -0.030  -0.005   0.049   0.109   0.001   8.811   0.120   0.001
  0.008  -0.056   0.066  -0.013   0.000  -0.001  -0.009   0.000
 -0.004  -0.000   0.001   0.011  -0.022   0.000   0.010  -0.021
 -0.014  -0.031   0.037   0.003   0.013   0.013   0.003   0.012
 -0.002  -0.000   0.003   0.000   0.008   0.011   0.000   0.010
 -0.008   0.015  -0.017   0.026  -0.000  -0.003   0.025  -0.000
 -0.091   0.029   0.125   0.014   0.001   0.001   0.013   0.000
  0.002  -0.000  -0.000  -0.008   0.013   0.001  -0.006   0.010
 -0.038   0.015   0.074  -0.001  -0.007  -0.009  -0.002  -0.006
  0.002   0.000  -0.003   0.001   0.004  -0.008   0.000   0.005
  0.030  -0.008  -0.035  -0.014  -0.000   0.006  -0.011  -0.000
  0.167   0.071  -0.035  -0.041  -0.001   0.028  -0.039  -0.001
 -0.001   0.001   0.000   0.003   0.015  -0.001   0.002   0.016
  0.087   0.043  -0.023  -0.015   0.000   0.022  -0.015  -0.002
 -0.000  -0.000  -0.000  -0.001  -0.033   0.005  -0.001  -0.034
 -0.048  -0.018   0.008  -0.013   0.001  -0.030  -0.015   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.000
  0.001   0.000  -0.002   0.000  -0.018   0.000  -0.000  -0.013
 -0.002  -0.001  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.001  -0.017   0.001   0.001  -0.013
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.013  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.001   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.022  -0.000
 -0.008   0.002  -0.008  -0.060  -0.002   0.084  -0.061  -0.002
 -0.001  -0.001  -0.000   0.000   0.008   0.000   0.000   0.019
  0.004  -0.002   0.003   0.044   0.003  -0.042   0.048   0.003
 -0.002  -0.002  -0.000  -0.002   0.016  -0.003  -0.002   0.024
 -0.010  -0.002  -0.006  -0.042   0.000   0.061  -0.043  -0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.002   0.003  -0.002  -0.036   0.002   0.036  -0.049   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.120  -0.001   0.116   0.011  -0.015  -0.124  -0.012   0.016   0.005   0.000  -0.002   0.258   0.004   0.163  -0.003
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.116  -0.002   2.353  -0.009  -0.402  -0.392   0.010   0.429   0.012  -0.000  -0.011  -0.052   0.010  -0.037   0.003
 -0.000   0.011   0.000  -0.009   2.029   0.012   0.010  -0.048  -0.013  -0.000   0.003   0.000   0.012  -0.014   0.031   0.075
 -0.001  -0.015   0.002  -0.402   0.012   2.542   0.429  -0.013  -0.594  -0.011   0.000   0.016   0.112   0.004   0.073   0.002
 -0.000  -0.124   0.002  -0.392   0.010   0.429   0.439  -0.011  -0.458  -0.011   0.000   0.012   0.057  -0.011   0.040  -0.003
  0.000  -0.012  -0.000   0.010  -0.048  -0.013  -0.011   0.073   0.013   0.000  -0.002  -0.000  -0.013   0.015  -0.034  -0.082
  0.001   0.016  -0.002   0.429  -0.013  -0.594  -0.458   0.013   0.655   0.012  -0.000  -0.017  -0.122  -0.005  -0.079  -0.002
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.011   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.016   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002   0.000
  0.001   0.258  -0.000  -0.052   0.012   0.112   0.057  -0.013  -0.122  -0.002   0.000   0.003   1.912  -0.002  -0.053  -0.005
  0.000   0.004   0.000   0.010  -0.014   0.004  -0.011   0.015  -0.005   0.000  -0.001   0.000  -0.002   2.004  -0.000  -0.002
  0.000   0.163  -0.000  -0.037   0.031   0.073   0.040  -0.034  -0.079  -0.001   0.001   0.002  -0.053  -0.000   1.968  -0.005
 -0.000  -0.003   0.000   0.003   0.075   0.002  -0.003  -0.082  -0.002   0.000   0.003   0.000  -0.005  -0.002  -0.005   1.998
 -0.000  -0.065   0.000   0.035  -0.008  -0.024  -0.038   0.008   0.026   0.002  -0.000  -0.000   0.022  -0.000   0.012   0.000
  0.001  -0.019  -0.000   0.041  -0.001  -0.051  -0.045   0.001   0.055   0.001  -0.000  -0.001  -0.008   0.000   0.002   0.001
 -0.000   0.000  -0.000   0.001  -0.003  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.011  -0.000   0.001
  0.001  -0.011  -0.000   0.023   0.000  -0.031  -0.024  -0.000   0.033   0.001   0.000  -0.001   0.002  -0.000  -0.007   0.001
 -0.000   0.003  -0.000   0.000   0.004   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.006   0.001   0.021   0.007  -0.001  -0.023  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.007  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003   0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.000   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.000  -0.019   0.000   0.031   0.017  -0.001  -0.025  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.000   0.000  -0.003  -0.001  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.013  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.002   0.005   0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002
 -0.001  -0.000   0.000  -0.013  -0.000   0.019   0.011  -0.000  -0.016  -0.000   0.000   0.000  -0.001  -0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.001   0.001   0.000  -0.016   0.000   0.005   0.010  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.639  -0.001   0.320  -0.015  -0.322  -0.349   0.016   0.351   0.010  -0.000  -0.010  -0.241  -0.006  -0.136  -0.011
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.320  -0.001   0.144  -0.004  -0.136  -0.158   0.004   0.155   0.004  -0.000  -0.004  -0.113  -0.002  -0.064  -0.005
 -0.000  -0.015   0.000  -0.004   0.007   0.005   0.004  -0.004  -0.005  -0.000   0.000   0.000  -0.001   0.043  -0.005  -0.037
 -0.001  -0.322   0.001  -0.136   0.005   0.151   0.155  -0.005  -0.170  -0.004   0.000   0.004   0.124   0.002   0.073   0.001
 -0.000  -0.349   0.001  -0.158   0.004   0.155   0.173  -0.005  -0.177  -0.005   0.000   0.005   0.123   0.002   0.070   0.005
  0.000   0.016  -0.000   0.004  -0.004  -0.005  -0.005   0.000   0.005   0.000   0.000  -0.000   0.001  -0.047   0.005   0.040
  0.001   0.351  -0.001   0.155  -0.005  -0.170  -0.177   0.005   0.191   0.005  -0.000  -0.006  -0.135  -0.002  -0.079  -0.001
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.241   0.002  -0.113  -0.001   0.124   0.123   0.001  -0.135  -0.004  -0.000   0.005   0.073   0.002   0.045   0.003
 -0.000  -0.006   0.000  -0.002   0.043   0.002   0.002  -0.047  -0.002  -0.000   0.002   0.000   0.002  -0.004   0.001   0.000
 -0.000  -0.136   0.001  -0.064  -0.005   0.073   0.070   0.005  -0.079  -0.002  -0.000   0.003   0.045   0.001   0.022   0.002
 -0.000  -0.011   0.000  -0.005  -0.037   0.001   0.005   0.040  -0.001  -0.000  -0.002   0.000   0.003   0.000   0.002  -0.003
  0.000   0.062  -0.000  -0.023  -0.001  -0.068   0.026   0.001   0.074  -0.001  -0.000  -0.003  -0.018  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.008  -0.008   0.000   0.009   0.000  -0.000  -0.000  -0.002  -0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004  -0.000  -0.005  -0.004   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.004  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.001  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.003   0.000  -0.005  -0.000
  0.000  -0.000  -0.000   0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002   0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.000   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      0.0087: real time      0.0087
    FORNL :  cpu time      0.2789: real time      0.2796
    STRESS:  cpu time      2.9741: real time      2.9811
    FORCOR:  cpu time      0.4487: real time      0.4498
    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   960.90673   960.90673   960.90673
  Ewald    -226.00037 -1811.06529 -1802.93721   943.72440  1071.59400   796.28323
  Hartree 22862.17365 21377.34093 21365.74889   948.86120   990.83755   714.96802
  E(xc)   -4580.92667 -4580.99952 -4580.29805     0.31102    -0.22929     0.25044
  Local  -37985.08103-34920.57118-34923.27547 -1901.16619 -2057.52484 -1509.57438
  n-local   423.78181   429.89279   417.49399    -1.72607    10.01950     2.33608
  augment  3759.53152  3760.79222  3762.93022     2.39715    -0.55909     0.42415
  Kinetic 14785.72291 14784.07315 14799.39837     7.49659   -14.15525    -4.81970
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10855     0.36983    -0.03254    -0.10189    -0.01741    -0.13216
  in kB       0.07301     0.24874    -0.02189    -0.06853    -0.01171    -0.08889
  external pressure =        0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2382.16
      direct lattice vectors                 reciprocal lattice vectors
    13.703963241  0.063531548  0.033516904     0.072778330  0.041910730 -0.000423915
    -6.801462032 11.811234700  0.043465534    -0.000390349  0.084442063 -0.000459535
     0.039393269  0.080063815 14.678689407    -0.000165024 -0.000345742  0.068128302

  length of vectors
    13.704151493 13.629638299 14.678960616     0.083984369  0.084444216  0.068129379


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.594E+03 -.444E+03   0.106E+04 -.601E+03 0.444E+03   -.310E+01 0.633E+01 -.671E-01
   -.988E+02 0.194E+03 -.255E+03   0.101E+03 -.190E+03 0.255E+03   -.253E+01 -.476E+01 -.334E+00
   -.252E+03 0.178E+03 -.993E+02   0.257E+03 -.170E+03 0.101E+03   -.517E+01 -.819E+01 -.221E+01
   0.247E+03 -.164E+03 0.152E+03   -.252E+03 0.156E+03 -.154E+03   0.531E+01 0.814E+01 0.215E+01
   0.210E+03 -.144E+03 0.234E+03   -.213E+03 0.138E+03 -.234E+03   0.345E+01 0.566E+01 0.390E+00
   0.202E+03 -.162E+03 0.242E+03   -.205E+03 0.155E+03 -.241E+03   0.302E+01 0.760E+01 -.157E+01
   0.307E+03 -.890E+02 0.259E+03   -.310E+03 0.831E+02 -.257E+03   0.301E+01 0.587E+01 -.228E+01
   -.426E+02 -.309E+02 -.406E+03   0.442E+02 0.373E+02 0.407E+03   -.160E+01 -.643E+01 -.114E+01
   -.293E+03 0.165E+03 -.169E+03   0.295E+03 -.157E+03 0.168E+03   -.269E+01 -.780E+01 0.165E+01
   -.199E+03 -.129E+03 0.830E+02   0.198E+03 0.128E+03 -.822E+02   0.656E+00 0.156E+01 -.855E+00
   0.278E+03 -.458E+02 0.114E+03   -.277E+03 0.456E+02 -.113E+03   -.361E+00 0.103E+00 -.704E+00
   -.484E+02 0.115E+03 0.220E+02   0.454E+02 -.118E+03 -.246E+02   0.300E+01 0.241E+01 0.262E+01
   -.294E+03 0.349E+02 -.155E+03   0.294E+03 -.346E+02 0.154E+03   0.237E+00 -.286E+00 0.885E+00
   0.655E+02 -.189E+03 -.146E+03   -.616E+02 0.193E+03 0.150E+03   -.391E+01 -.349E+01 -.344E+01
   0.197E+03 0.124E+03 -.122E+03   -.196E+03 -.123E+03 0.121E+03   -.774E+00 -.150E+01 0.898E+00
   -.718E+02 0.284E+03 0.186E+03   0.659E+02 -.282E+03 -.190E+03   0.594E+01 -.215E+01 0.346E+01
   -.692E+01 -.278E+03 0.391E+03   0.978E+01 0.275E+03 -.387E+03   -.285E+01 0.307E+01 -.449E+01
   -.245E+03 -.147E+03 0.275E+03   0.247E+03 0.146E+03 -.267E+03   -.256E+01 0.464E+00 -.749E+01
   0.114E+02 0.345E+03 0.238E+03   -.132E+02 -.337E+03 -.240E+03   0.179E+01 -.841E+01 0.163E+01
   0.223E+02 -.360E+03 -.264E+03   -.209E+02 0.353E+03 0.264E+03   -.141E+01 0.701E+01 -.742E+00
   0.182E+03 0.138E+03 -.295E+03   -.185E+03 -.138E+03 0.287E+03   0.266E+01 -.862E+00 0.766E+01
   -.111E+02 -.276E+03 -.718E+02   0.172E+02 0.274E+03 0.748E+02   -.609E+01 0.216E+01 -.295E+01
   0.265E+03 0.228E+03 -.152E+03   -.268E+03 -.225E+03 0.143E+03   0.371E+01 -.309E+01 0.874E+01
   -.158E+02 -.104E+03 -.797E+02   0.160E+02 0.105E+03 0.801E+02   -.220E+00 -.627E+00 -.416E+00
   -.149E+02 -.126E+03 -.128E+03   0.150E+02 0.125E+03 0.132E+03   -.131E+00 0.175E+01 -.462E+01
   0.140E+03 0.413E+02 -.112E+03   -.144E+03 -.417E+02 0.109E+03   0.368E+01 0.411E+00 0.259E+01
   0.137E+03 0.414E+02 -.486E+02   -.139E+03 -.394E+02 0.448E+02   0.249E+01 -.208E+01 0.391E+01
   0.111E+03 -.117E+02 -.650E+02   -.109E+03 0.135E+02 0.625E+02   -.173E+01 -.192E+01 0.265E+01
   -.287E+00 -.144E+03 0.419E+01   0.177E+01 0.143E+03 -.581E+00   -.157E+01 0.134E+01 -.377E+01
   -.970E+02 0.701E+02 -.787E+02   0.965E+02 -.697E+02 0.785E+02   0.564E+00 -.404E+00 0.133E+00
   0.517E+02 0.153E+03 0.126E+03   -.530E+02 -.153E+03 -.130E+03   0.135E+01 -.568E+00 0.429E+01
   -.121E+03 -.379E+02 0.779E+02   0.123E+03 0.365E+02 -.741E+02   -.223E+01 0.143E+01 -.400E+01
   0.138E+02 0.130E+03 0.123E+03   -.142E+02 -.128E+03 -.128E+03   0.396E+00 -.162E+01 0.465E+01
   -.796E+01 0.851E+02 0.470E+02   0.791E+01 -.857E+02 -.474E+02   0.218E-01 0.613E+00 0.338E+00
   -.151E+03 -.378E+02 0.108E+03   0.155E+03 0.382E+02 -.106E+03   -.362E+01 -.366E+00 -.273E+01
   0.997E+02 -.814E+02 0.591E+02   -.991E+02 0.810E+02 -.588E+02   -.695E+00 0.400E+00 -.264E+00
   -.992E+02 0.112E+02 0.413E+02   0.974E+02 -.132E+02 -.384E+02   0.180E+01 0.212E+01 -.300E+01
   -.158E+03 0.117E+02 -.221E+03   0.162E+03 -.362E+02 0.235E+03   -.304E+01 0.246E+02 -.148E+02
   -.141E+03 0.100E+01 -.299E+03   0.142E+03 -.300E+02 0.314E+03   -.123E+01 0.291E+02 -.153E+02
   0.196E+03 -.139E+03 -.349E+03   -.189E+03 0.152E+03 0.374E+03   -.738E+01 -.132E+02 -.253E+02
   -.258E+03 -.220E+02 0.247E+03   0.279E+03 0.234E+02 -.254E+03   -.213E+02 -.146E+01 0.696E+01
   0.227E+03 -.405E+01 0.259E+03   -.233E+03 0.320E+02 -.266E+03   0.645E+01 -.281E+02 0.775E+01
   0.156E+03 -.120E+03 -.232E+03   -.145E+03 0.135E+03 0.253E+03   -.103E+02 -.145E+02 -.208E+02
   -.725E+02 -.162E+03 0.104E+03   0.997E+02 0.152E+03 -.106E+03   -.273E+02 0.100E+02 0.208E+01
   0.452E+02 -.205E+03 -.266E+03   -.245E+02 0.220E+03 0.288E+03   -.208E+02 -.154E+02 -.218E+02
   0.143E+03 -.297E+02 0.196E+03   -.146E+03 0.543E+02 -.211E+03   0.326E+01 -.248E+02 0.146E+02
   0.131E+03 -.250E+01 0.295E+03   -.132E+03 0.314E+02 -.311E+03   0.103E+01 -.290E+02 0.160E+02
   -.129E+03 0.484E+02 -.104E+03   0.135E+03 -.772E+02 0.114E+03   -.610E+01 0.289E+02 -.926E+01
   -.209E+03 0.230E+02 0.192E+03   0.228E+03 -.203E+02 -.194E+03   -.194E+02 -.278E+01 0.221E+01
   0.258E+03 -.544E+02 -.172E+03   -.277E+03 0.526E+02 0.171E+03   0.199E+02 0.185E+01 0.121E+01
   -.148E+03 0.139E+03 0.264E+03   0.137E+03 -.154E+03 -.284E+03   0.107E+02 0.151E+02 0.203E+02
   0.212E+03 0.369E+02 -.195E+03   -.233E+03 -.383E+02 0.202E+03   0.211E+02 0.139E+01 -.717E+01
   -.411E+02 0.197E+03 0.249E+03   0.202E+02 -.212E+03 -.271E+03   0.209E+02 0.153E+02 0.219E+02
   0.758E+02 0.132E+03 -.140E+03   -.103E+03 -.122E+03 0.142E+03   0.269E+02 -.104E+02 -.215E+01
   -.185E+03 0.141E+03 0.333E+03   0.178E+03 -.154E+03 -.359E+03   0.711E+01 0.123E+02 0.257E+02
   -.188E+03 -.288E+03 0.906E+02   0.180E+03 0.318E+03 -.838E+02   0.755E+01 -.307E+02 -.679E+01
   -.172E+03 -.298E+03 0.291E+02   0.164E+03 0.330E+03 -.231E+02   0.784E+01 -.326E+02 -.601E+01
   0.391E+03 -.551E+02 -.320E+02   -.418E+03 0.410E+02 0.458E+02   0.272E+02 0.141E+02 -.139E+02
   -.230E+03 0.310E+03 -.130E+03   0.242E+03 -.322E+03 0.142E+03   -.123E+02 0.121E+02 -.115E+02
   -.518E+02 -.346E+03 0.255E+03   0.367E+02 0.374E+03 -.256E+03   0.151E+02 -.281E+02 0.979E+00
   0.387E+03 -.192E+03 0.222E+02   -.414E+03 0.191E+03 -.720E+01   0.274E+02 0.469E+00 -.151E+02
   -.130E+03 0.166E+03 -.290E+03   0.139E+03 -.176E+03 0.303E+03   -.906E+01 0.987E+01 -.127E+02
   0.409E+03 -.189E+03 0.658E+02   -.440E+03 0.185E+03 -.566E+02   0.316E+02 0.417E+01 -.923E+01
   -.682E+02 0.294E+03 0.300E+02   0.895E+02 -.300E+03 -.146E+02   -.214E+02 0.626E+01 -.155E+02
   0.171E+03 -.314E+03 0.186E+03   -.183E+03 0.326E+03 -.198E+03   0.119E+02 -.121E+02 0.120E+02
   -.365E+03 0.212E+03 -.985E+02   0.397E+03 -.208E+03 0.897E+02   -.314E+02 -.369E+01 0.885E+01
   0.200E+03 -.245E+03 0.164E+03   -.209E+03 0.256E+03 -.176E+03   0.896E+01 -.111E+02 0.119E+02
   0.750E+02 -.293E+03 -.566E+02   -.959E+02 0.298E+03 0.419E+02   0.211E+02 -.507E+01 0.147E+02
   -.413E+03 0.529E+02 0.128E+02   0.440E+03 -.386E+02 -.259E+02   -.275E+02 -.144E+02 0.132E+02
   -.379E+03 0.202E+03 0.169E+02   0.406E+03 -.202E+03 -.332E+02   -.272E+02 -.366E-01 0.163E+02
   0.162E+03 0.331E+03 -.747E+02   -.147E+03 -.359E+03 0.733E+02   -.153E+02 0.281E+02 0.139E+01
   0.138E+03 0.270E+03 -.130E+03   -.130E+03 -.301E+03 0.123E+03   -.801E+01 0.305E+02 0.638E+01
   0.170E+03 0.309E+03 -.457E+02   -.162E+03 -.341E+03 0.405E+02   -.782E+01 0.328E+02 0.527E+01
   0.673E+02 -.139E+03 -.329E+03   -.457E+02 0.145E+03 0.353E+03   -.216E+02 -.581E+01 -.243E+02
   0.543E+02 -.233E+03 -.357E+03   -.312E+02 0.245E+03 0.377E+03   -.232E+02 -.118E+02 -.203E+02
   0.784E+02 0.108E+03 -.335E+03   -.897E+02 -.866E+02 0.353E+03   0.113E+02 -.211E+02 -.181E+02
   -.343E+02 0.259E+03 0.357E+03   0.105E+02 -.273E+03 -.382E+03   0.239E+02 0.137E+02 0.250E+02
   -.720E+02 -.150E+03 0.286E+03   0.863E+02 0.128E+03 -.299E+03   -.143E+02 0.215E+02 0.128E+02
   0.120E+03 0.145E+03 -.234E+03   -.134E+03 -.123E+03 0.249E+03   0.144E+02 -.223E+02 -.147E+02
   -.985E+02 0.888E+02 0.266E+03   0.775E+02 -.948E+02 -.291E+03   0.210E+02 0.605E+01 0.249E+02
   0.142E+03 0.117E+03 -.218E+03   -.161E+03 -.102E+03 0.230E+03   0.199E+02 -.149E+02 -.117E+02
   -.130E+03 -.113E+03 0.199E+03   0.150E+03 0.981E+02 -.211E+03   -.199E+02 0.151E+02 0.123E+02
   -.104E+03 -.106E+03 0.326E+03   0.116E+03 0.851E+02 -.345E+03   -.115E+02 0.209E+02 0.186E+02
   -.439E+01 -.294E+03 -.188E+03   0.279E+02 0.310E+03 0.212E+03   -.236E+02 -.156E+02 -.240E+02
   -.480E+02 0.244E+03 0.343E+03   0.246E+02 -.257E+03 -.364E+03   0.235E+02 0.124E+02 0.203E+02
   0.214E+03 -.933E+02 0.404E+03   -.226E+03 0.905E+02 -.426E+03   0.120E+02 0.283E+01 0.220E+02
   -.999E+02 0.864E+02 -.409E+03   0.110E+03 -.855E+02 0.425E+03   -.971E+01 -.886E+00 -.161E+02
   0.207E+03 -.696E+02 0.366E+03   -.217E+03 0.674E+02 -.384E+03   0.102E+02 0.218E+01 0.177E+02
   0.187E+03 -.298E+02 0.277E+03   -.183E+03 0.504E+02 -.299E+03   -.375E+01 -.206E+02 0.220E+02
   -.189E+03 0.161E+02 -.292E+03   0.185E+03 -.363E+02 0.314E+03   0.429E+01 0.202E+02 -.216E+02
   -.240E+03 0.101E+03 -.375E+03   0.252E+03 -.988E+02 0.397E+03   -.123E+02 -.246E+01 -.222E+02
   0.127E+03 -.245E+03 -.964E+02   -.131E+03 0.259E+03 0.762E+02   0.358E+01 -.136E+02 0.203E+02
   0.139E+03 -.295E+03 -.210E+03   -.145E+03 0.312E+03 0.203E+03   0.652E+01 -.171E+02 0.747E+01
   0.139E+03 0.284E+03 -.699E+02   -.139E+03 -.301E+03 0.440E+02   0.467E+00 0.167E+02 0.260E+02
   -.214E+03 -.196E+03 0.814E+02   0.231E+03 0.199E+03 -.885E+02   -.167E+02 -.257E+01 0.719E+01
   0.178E+03 0.348E+03 0.863E+01   -.183E+03 -.373E+03 -.324E+02   0.547E+01 0.251E+02 0.239E+02
   0.108E+03 0.267E+03 -.616E+02   -.108E+03 -.290E+03 0.390E+02   0.347E+00 0.229E+02 0.227E+02
   -.377E+03 0.621E+02 -.955E+02   0.402E+03 -.684E+02 0.771E+02   -.251E+02 0.634E+01 0.185E+02
   -.434E+03 0.501E+02 0.124E+03   0.451E+03 -.542E+02 -.131E+03   -.178E+02 0.416E+01 0.712E+01
   0.966E+02 -.340E+03 -.135E+03   -.962E+02 0.360E+03 0.127E+03   -.452E+00 -.208E+02 0.805E+01
   0.387E+03 -.645E+02 -.107E+03   -.405E+03 0.689E+02 0.114E+03   0.183E+02 -.443E+01 -.723E+01
   -.288E+02 0.369E+03 0.189E+03   0.280E+02 -.390E+03 -.181E+03   0.817E+00 0.215E+02 -.783E+01
   0.517E+03 -.196E+02 -.534E+02   -.541E+03 0.233E+02 0.610E+02   0.237E+02 -.371E+01 -.760E+01
   0.376E+03 -.654E+02 0.709E+02   -.401E+03 0.719E+02 -.524E+02   0.248E+02 -.649E+01 -.186E+02
   -.141E+03 0.234E+03 0.617E+02   0.143E+03 -.247E+03 -.412E+02   -.282E+01 0.135E+02 -.205E+02
   -.138E+03 0.296E+03 0.222E+03   0.145E+03 -.312E+03 -.215E+03   -.645E+01 0.161E+02 -.755E+01
   -.163E+03 -.363E+03 0.290E+01   0.169E+03 0.389E+03 0.208E+02   -.547E+01 -.262E+02 -.238E+02
   -.952E+02 -.275E+03 0.832E+01   0.955E+02 0.298E+03 0.148E+02   -.302E+00 -.227E+02 -.232E+02
   -.159E+03 -.273E+03 0.969E+02   0.159E+03 0.289E+03 -.706E+02   -.261E+00 -.157E+02 -.264E+02
 -----------------------------------------------------------------------------------------------
   -.842E+01 0.365E+01 -.461E+01   0.398E-12 -.182E-11 -.142E-12   0.845E+01 -.402E+01 0.530E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.50095      6.55983      9.85255        -0.020960     -0.075826      0.151441
      1.55343      5.22991     11.35994        -0.005701     -0.002094     -0.004703
      8.42840      1.29599      6.44299        -0.018506     -0.022712     -0.011243
     -1.49221     10.67707      8.28806         0.017726      0.025740      0.008778
      5.38969      6.71482      3.33119        -0.003644     -0.005530     -0.015290
     -2.99940      8.00642      8.17422         0.002432     -0.003465      0.001571
      3.74846      4.06917      3.39602         0.005479      0.009382     -0.002460
      3.19359      7.88930     11.31141        -0.011475     -0.003734     -0.012139
      9.94094      3.95624      6.56891         0.030522     -0.009510      0.025775
     -3.63811     11.87084     13.19066        -0.007025     -0.002029      0.000762
     -1.50475      2.76530     13.09070        -0.006161     -0.014407      0.004089
      5.37998      9.18625     13.22231         0.004594     -0.003014     -0.000667
      8.44136      9.18931      1.64973         0.008489     -0.001392     -0.005759
      1.56554      2.76932      1.50140        -0.000168      0.002292      0.000224
     10.57468      0.08429      1.54903         0.003092     -0.002870     -0.002715
     -1.49712      5.27838      8.22041         0.005290      0.007323      0.001521
      3.14964      7.86692      8.25017         0.004265     -0.001757      0.003532
      9.96529      3.91658      3.40951         0.001366     -0.006580     -0.003888
      5.28478      1.31946      3.42207        -0.003358     -0.002335     -0.014598
      1.65643     10.64054     11.29025        -0.000452     -0.019273      0.010049
     -3.02706      8.03644     11.32273         0.000246      0.001449     -0.001193
      8.43549      6.68596      6.52434         0.006908      0.000204      0.005051
      3.79881      4.09975      6.44134        -0.006527      0.016234     -0.004552
     -1.50278      2.69503      1.60566         0.016492     -0.021775     -0.022590
     -1.42771     10.73419     11.41310         0.025037      0.021784     -0.028729
     -1.46303      5.30465     11.42617         0.038663     -0.020092     -0.018184
      5.36155      1.31746      6.51646         0.037865     -0.053748     -0.007290
      5.38316      9.16176      1.66803        -0.009046     -0.056200     -0.001856
      5.39479      6.80188      6.42566        -0.014731      0.034843     -0.018698
     -3.68598     11.80318      1.58077         0.026490      0.016633     -0.006314
      1.54159      5.16861      8.27036        -0.050678      0.007274      0.027709
      1.57756     10.66355      8.21655        -0.005625     -0.013035     -0.023762
      8.36625      1.22392      3.31353         0.014594     -0.022129      0.016923
      8.44066      9.25843     13.13063        -0.026567      0.031915     -0.008475
      8.41138      6.65114      3.30443        -0.046465      0.025377     -0.030014
     10.63152      0.14925     13.15376        -0.008405      0.016248      0.006025
      1.55353      2.79168     13.04880        -0.013260      0.031549     -0.029750
     11.71843      1.32914      1.93103         0.006779      0.017304      0.008606
     -1.87622      9.32536     11.72040         0.003019      0.002977      0.000751
      0.03535      5.50464     11.88923        -0.010804     -0.002797     -0.002125
     -1.80076      6.95059      8.01055         0.003579      0.006786      0.007441
      1.92449      6.63531      8.10485        -0.011370     -0.011785      0.004664
      6.86252      1.54705      6.86437        -0.019948      0.004415     -0.002254
      4.90909     10.88136     13.17640         0.007266      0.012185      0.020669
      6.78866      9.49532      2.14934        -0.020132      0.005900      0.004287
     -4.78575     10.62780     12.81066        -0.007965     -0.021296     -0.011061
      8.82054      2.62829      2.99150        -0.000659     -0.004986     -0.015281
      5.02137      5.34275      6.61660        -0.001586     -0.015815      0.007449
      4.92947      2.97197      3.36720         0.001424      0.010001      0.003841
      2.01940      8.98146     11.24999        -0.016301      0.016575     -0.015589
      0.07899     10.41717      7.87456         0.017063      0.002592     -0.000664
      8.74644      5.01503      6.73839        -0.010396      0.005979     -0.007070
      0.14421      2.45964     12.57299         0.030315      0.005512      0.000694
      2.04632      1.07990      1.55616         0.003761     -0.022896     -0.010388
      6.91867      6.46462      2.81858         0.010245      0.005203      0.011544
     11.32652      3.77690      2.34342        -0.004277      0.011948      0.000885
     -2.28775     11.77632     12.09578         0.003521     -0.000613     -0.006726
     -2.05330      4.17947     12.25740        -0.006017      0.024278     -0.009310
     11.16830      4.20807      7.54378        -0.017966      0.001132     -0.019371
      4.34015      7.74412      6.99117        -0.006264     -0.011516      0.021586
      4.84927      0.26207      7.52640         0.002831      0.015665     -0.016064
      4.30189      8.18063     12.40180        -0.005203      0.018178      0.014960
      4.80330      8.02930      2.56219         0.013917      0.019237     -0.004931
      4.26537      0.30178      2.47818        -0.029078     -0.001155     -0.021963
     -4.21651      7.75407      7.18709         0.003809     -0.004390     -0.005935
      2.12966      3.92362     12.14524        -0.001145     -0.013779      0.011803
      2.61867      3.80132      2.31163         0.008072     -0.005916     -0.001485
      2.68177     11.62171     12.26211         0.030741     -0.010328      0.013504
      9.00890      7.78578      2.48736        -0.001545     -0.023166      0.010701
      2.08820     11.69865      7.18750        -0.005932     -0.004774      0.004248
      2.57679      4.24321      7.67032         0.011024     -0.005466     -0.009052
     -4.37590      8.18239     12.40161         0.007613     -0.009386     -0.002720
      9.23032      0.17183      2.64801        -0.012563      0.007252      0.011415
     -0.07091      2.83379      2.08929        -0.018686      0.001418      0.000735
      0.01752     10.94822     11.79803        -0.026044     -0.000426      0.000263
     -2.17595      6.58621     11.76540        -0.003842      0.007463     -0.001046
      0.16712      4.91159      7.71593         0.044729      0.000855      0.004726
      2.33522      9.39437      7.97230        -0.019542      0.036256      0.001768
      4.61320      2.58139      6.78632        -0.009233      0.011352     -0.002070
      7.01275      9.11448     12.62918         0.024637     -0.003107     -0.001712
      4.46568     10.34129      1.87186         0.001014      0.006139     -0.015305
      2.46893      1.61073     12.84190         0.002854     -0.005594      0.004310
      9.12569      5.37159      2.95588         0.002493     -0.002365     -0.001323
      6.76517      7.10175      6.97027        -0.010692      0.001699      0.007905
      6.92674      0.99553      2.92615         0.006704      0.002625     -0.012890
     -2.37567      9.50080      7.76650        -0.004270      0.005824     -0.004769
      2.49021      6.45543     11.66829        -0.007849     -0.015095     -0.000304
      4.45646      5.50059      2.99284         0.018080      0.030542     -0.002031
     11.23128      1.46836     12.68215        -0.001160     -0.013767     -0.002342
     -4.30278     10.49027      2.04368         0.003302      0.005564      0.002098
      9.32137      2.46046      6.97409         0.007887      0.002109      0.005787
     -1.58472      2.96239      0.10461        -0.000767     -0.009170      0.026588
     -1.56441     11.00319      9.87200         0.004084      0.000621      0.016078
     -1.46094      4.95015      9.96612        -0.000984      0.002048      0.037319
      3.87051      7.78496      9.82235         0.026771     -0.024511     -0.013752
      5.23038      0.76545      5.11850         0.006366      0.009249      0.030854
      5.37908      8.65739      0.24223         0.015992     -0.001681      0.036683
     -3.13034     11.65317      0.15596        -0.009809     -0.008028      0.014885
     10.40434      3.82287      5.03623        -0.000569     -0.009178     -0.009696
      5.40993      7.12919      4.89415        -0.005976     -0.004936      0.003775
     -3.47427      8.14202      9.70051        -0.006515      0.007811     -0.004512
      1.52033      4.81766      9.79635         0.003209      0.000323     -0.017661
      3.14067      4.18417      4.87888         0.002899      0.008745      0.001963
     10.07759      0.30299     14.57801         0.003788      0.011872     -0.018622
      8.50678      8.99117     14.63221         0.001028      0.009183     -0.011748
      8.50089      0.97863      4.85839        -0.006642      0.013134     -0.019666
      1.71028     11.23408      9.60668        -0.006802      0.006321     -0.021387
      1.55807      3.29489     14.47371        -0.004879      0.003811     -0.010021
      8.40532      6.98804      4.76732         0.001797      0.005095     -0.010514
 -----------------------------------------------------------------------------------
    total drift:                                0.028107     -0.368557      0.689169


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96581419 eV

  energy  without entropy=    -1008.96581419  energy(sigma->0) =    -1008.96581419
 
 d Force = 0.2952793E-03[ 0.362E-03, 0.229E-03]  d Energy =-0.6741611E-04 0.363E-03
 d Force = 0.2997103E+01[ 0.300E+01, 0.300E+01]  d Ewald  = 0.2803573E+01 0.194E+00


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


    POTLOK:  cpu time      2.3774: real time      2.3831


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


 stress matrix after NEB project (eV)
      0.10855     -0.09883     -0.13216
     -0.10189      0.36983     -0.02051
     -0.13129     -0.01741     -0.03254
  FORCES: max atom, RMS     0.170655    0.029993
  FORCE total and by dimension    0.313141    0.151441
  Stress total and by dimension    0.452988    0.369834


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


    WAVPRE:  cpu time      0.0201: real time      0.0203
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45210.50 KBytes
  max/ min on nodes  :       1538.84        989.70

    ORTHCH:  cpu time      0.1724: real time      0.1728
    POTLOK:  cpu time      2.4713: real time      2.4771
    EDDIAG:  cpu time      0.5262: real time      0.5275
     LOOP+:  cpu time     56.4323: real time     56.5729


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.9142: real time      2.9210
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9217: real time      2.9286

 eigenvalue-minimisations  :  2910
 total energy-change (2. order) : 0.1277890E-02  (-0.4741586E-01)
 number of electron     771.0000082 magnetization       1.0000000
 augmentation part      164.3497709 magnetization       0.0519716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65593.38691986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08017081
  PAW double counting   =     84539.56515275   -91973.61016485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21885.25769060
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96453290 eV

  energy without entropy =    -1008.96453290  energy(sigma->0) =    -1008.96453290


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




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


    TRIAL :  cpu time      3.2824: real time      3.2901
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2834: real time      3.2915

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1068420E-02  (-0.1068420E-02)
 number of electron     771.0000082 magnetization       1.0000000
 augmentation part      164.3497709 magnetization       0.0519716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65593.38691986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08017081
  PAW double counting   =     84539.56515275   -91973.61016485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21885.25875902
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96560132 eV

  energy without entropy =    -1008.96560132  energy(sigma->0) =    -1008.96560132


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




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


    TRIAL :  cpu time      3.7490: real time      3.7579
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.7500: real time      3.7592

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.1267379E-03  (-0.1267373E-03)
 number of electron     771.0000082 magnetization       1.0000000
 augmentation part      164.3497709 magnetization       0.0519716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65593.38691986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08017081
  PAW double counting   =     84539.56515275   -91973.61016485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21885.25888576
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96572806 eV

  energy without entropy =    -1008.96572806  energy(sigma->0) =    -1008.96572806


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




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


    TRIAL :  cpu time      2.3468: real time      2.3523
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.3477: real time      2.3536

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.5954455E-05  (-0.5954658E-05)
 number of electron     771.0000082 magnetization       1.0000000
 augmentation part      164.3497709 magnetization       0.0519716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65593.38691986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08017081
  PAW double counting   =     84539.56515275   -91973.61016485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21885.25889171
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96573401 eV

  energy without entropy =    -1008.96573401  energy(sigma->0) =    -1008.96573401


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




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


    TRIAL :  cpu time      2.0566: real time      2.0615
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1831: real time      0.1835
    --------------------------------------------
      LOOP:  cpu time      2.2408: real time      2.2465

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.1273293E-05  (-0.1272954E-05)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3437099 magnetization       0.0518093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65593.38691986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08017081
  PAW double counting   =     84539.56515275   -91973.61016485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21885.25889299
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96573529 eV

  energy without entropy =    -1008.96573529  energy(sigma->0) =    -1008.96573529


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




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


    POTLOK:  cpu time      0.4827: real time      0.4839
    SETDIJ:  cpu time      1.8070: real time      1.8113
    TRIAL :  cpu time      2.1196: real time      2.1249
    CORREC:  cpu time      3.4420: real time      3.4529
    CHARGE:  cpu time      0.2069: real time      0.2074
    --------------------------------------------
      LOOP:  cpu time      8.0590: real time      8.0815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6928463E-03  (-0.1492226E-03)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3408733 magnetization       0.0517288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65601.84850345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.58294745
  PAW double counting   =     84521.86427554   -91955.53061697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.67806386
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96504244 eV

  energy without entropy =    -1008.96504244  energy(sigma->0) =    -1008.96504244


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




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


    POTLOK:  cpu time      0.5204: real time      0.5216
    SETDIJ:  cpu time      1.8982: real time      1.9040
    TRIAL :  cpu time      2.2261: real time      2.2325
    CORREC:  cpu time      3.5463: real time      3.5563
    CHARGE:  cpu time      0.1709: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      8.3633: real time      8.3880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1542585E-03  (-0.1408656E-03)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3418763 magnetization       0.0516201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65601.11065651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.54986396
  PAW double counting   =     84521.47551286   -91954.87314121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.65169464
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96519670 eV

  energy without entropy =    -1008.96519670  energy(sigma->0) =    -1008.96519670


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5236: real time      0.5248
    SETDIJ:  cpu time      1.8855: real time      1.8907
    TRIAL :  cpu time      1.9030: real time      1.9086
    CORREC:  cpu time      3.3736: real time      3.3831
    CHARGE:  cpu time      0.1561: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.8425: real time      7.8650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1440742E-03  (-0.2944084E-04)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3402399 magnetization       0.0517770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65599.57393005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44519713
  PAW double counting   =     84524.34798119   -91957.99083414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.83867375
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96534077 eV

  energy without entropy =    -1008.96534077  energy(sigma->0) =    -1008.96534077


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4772: real time      0.4786
    SETDIJ:  cpu time      1.9092: real time      1.9145
    TRIAL :  cpu time      1.9275: real time      1.9332
    CORREC:  cpu time      3.3313: real time      3.3406
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.8012: real time      7.8235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1528792E-04  (-0.3296726E-04)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3363249 magnetization       0.0519733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65599.25843920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42120456
  PAW double counting   =     84525.28575557   -91958.95483032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.10396552
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96535606 eV

  energy without entropy =    -1008.96535606  energy(sigma->0) =    -1008.96535606


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4699: real time      0.4714
    SETDIJ:  cpu time      1.8962: real time      1.9014
    TRIAL :  cpu time      1.9984: real time      2.0043
    CORREC:  cpu time      3.4118: real time      3.4212
    CHARGE:  cpu time      0.1751: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time      7.9525: real time      7.9750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1197413E-04  (-0.2186652E-04)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3379050 magnetization       0.0517535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65598.64232170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.38108069
  PAW double counting   =     84526.35854637   -91959.94678955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.76080270
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96536803 eV

  energy without entropy =    -1008.96536803  energy(sigma->0) =    -1008.96536803


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4781: real time      0.4797
    SETDIJ:  cpu time      1.9235: real time      1.9288
    TRIAL :  cpu time      1.9071: real time      1.9128
    CORREC:  cpu time      3.3214: real time      3.3307
    CHARGE:  cpu time      0.1554: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.7868: real time      7.8090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2423252E-04  (-0.2523783E-04)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3373265 magnetization       0.0518009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65598.66617315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37826804
  PAW double counting   =     84526.61404862   -91960.33002647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.60642815
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96539227 eV

  energy without entropy =    -1008.96539227  energy(sigma->0) =    -1008.96539227


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4735: real time      0.4751
    SETDIJ:  cpu time      1.9099: real time      1.9150
    TRIAL :  cpu time      1.9321: real time      1.9379
    CORREC:  cpu time      3.5431: real time      3.5531
    CHARGE:  cpu time      0.1635: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time      8.0234: real time      8.0464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2826400E-04  (-0.1816150E-04)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3380947 magnetization       0.0519873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65598.51261002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37181258
  PAW double counting   =     84526.48335478   -91960.13796504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.81493167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96542053 eV

  energy without entropy =    -1008.96542053  energy(sigma->0) =    -1008.96542053


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4949: real time      0.4965
    SETDIJ:  cpu time      1.9105: real time      1.9155
    TRIAL :  cpu time      1.9188: real time      1.9247
    CORREC:  cpu time      3.3491: real time      3.3588
    CHARGE:  cpu time      0.1617: real time      0.1621
    --------------------------------------------
      LOOP:  cpu time      7.8362: real time      7.8589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1663432E-04  (-0.1779466E-04)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3382350 magnetization       0.0519350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65598.41949298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36478142
  PAW double counting   =     84526.64850525   -91960.34738709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.85676261
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96543716 eV

  energy without entropy =    -1008.96543716  energy(sigma->0) =    -1008.96543716


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5361: real time      0.5375
    SETDIJ:  cpu time      1.9154: real time      1.9207
    TRIAL :  cpu time      1.9422: real time      1.9480
    CORREC:  cpu time      3.3010: real time      3.3105
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.8506: real time      7.8733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1778213E-04  (-0.1000975E-04)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3386118 magnetization       0.0518369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65598.39264312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.36284016
  PAW double counting   =     84526.67282737   -91960.37795508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.87544312
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96545495 eV

  energy without entropy =    -1008.96545495  energy(sigma->0) =    -1008.96545495


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4711: real time      0.4724
    SETDIJ:  cpu time      1.9304: real time      1.9355
    TRIAL :  cpu time      1.9146: real time      1.9204
    CORREC:  cpu time      2.8634: real time      2.8713
    CHARGE:  cpu time      0.1559: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      7.3366: real time      7.3571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1144905E-04  ( 0.2571552E-04)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3395455 magnetization       0.0517363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65598.32773958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.35815620
  PAW double counting   =     84526.74565735   -91960.46785149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.91860773
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96546640 eV

  energy without entropy =    -1008.96546640  energy(sigma->0) =    -1008.96546640


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4749: real time      0.4764
    SETDIJ:  cpu time      1.9191: real time      1.9244
    TRIAL :  cpu time      2.0995: real time      2.1058
    CORREC:  cpu time      3.3727: real time      3.3822
    CHARGE:  cpu time      0.1803: real time      0.1808
    --------------------------------------------
      LOOP:  cpu time      8.0476: real time      8.0709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2250558E-04  (-0.9382637E-04)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3459613 magnetization       0.0517025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65598.18375668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.34788825
  PAW double counting   =     84526.92715169   -91960.69197481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.00971620
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96548890 eV

  energy without entropy =    -1008.96548890  energy(sigma->0) =    -1008.96548890


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4851: real time      0.4867
    SETDIJ:  cpu time      1.9321: real time      1.9374
    TRIAL :  cpu time      1.9596: real time      1.9655
    CORREC:  cpu time      3.3336: real time      3.3429
    CHARGE:  cpu time      0.1718: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      7.8834: real time      7.9062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4771988E-04  (-0.1308609E-03)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3460530 magnetization       0.0517306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65597.17276956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27731183
  PAW double counting   =     84528.22421285   -91962.26219763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.67691751
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96544118 eV

  energy without entropy =    -1008.96544118  energy(sigma->0) =    -1008.96544118


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4937: real time      0.4953
    SETDIJ:  cpu time      1.9293: real time      1.9346
    TRIAL :  cpu time      1.9125: real time      1.9215
    CORREC:  cpu time      3.3772: real time      3.3865
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.8702: real time      7.8963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1308258E-03  (-0.2084672E-04)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3461194 magnetization       0.0517528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65597.19280471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27814810
  PAW double counting   =     84528.23794458   -91962.27964300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.65413583
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96557201 eV

  energy without entropy =    -1008.96557201  energy(sigma->0) =    -1008.96557201


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




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4869: real time      0.4884
    SETDIJ:  cpu time      1.9080: real time      1.9130
    TRIAL :  cpu time      2.0113: real time      2.0173
    CORREC:  cpu time      3.3821: real time      3.3918
    CHARGE:  cpu time      0.1619: real time      0.1623
    --------------------------------------------
      LOOP:  cpu time      7.9513: real time      7.9740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1868264E-04  (-0.4991906E-05)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3461849 magnetization       0.0517671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65597.20918157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27898706
  PAW double counting   =     84528.23896791   -91962.28074842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.63853452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96559069 eV

  energy without entropy =    -1008.96559069  energy(sigma->0) =    -1008.96559069


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




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4857: real time      0.4873
    SETDIJ:  cpu time      1.9170: real time      1.9221
    TRIAL :  cpu time      1.9922: real time      1.9981
    CORREC:  cpu time      3.4435: real time      3.4533
    EDDIAG:  cpu time      0.5775: real time      0.5791
    CHARGE:  cpu time      0.1619: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time      8.5794: real time      8.6042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2483430E-05  (-0.5540558E-06)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3462245 magnetization       0.0517726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.64037909
  Ewald energy   TEWEN  =     -3845.27230184
  -Hartree energ DENC   =    -65597.22501472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.27991591
  PAW double counting   =     84528.23297662   -91962.27381749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.62457235
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96559317 eV

  energy without entropy =    -1008.96559317  energy(sigma->0) =    -1008.96559317


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


  average scaling for gradient   0.4678


 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 -85.9041       2 -53.9277       3 -54.2170       4 -54.2357       5 -53.7838
       6 -51.7341       7 -51.9432       8 -52.4213       9 -51.7322      10-106.0350
      11-105.9159      12-105.5112      13-105.8882      14-105.4061      15-106.0406
      16-104.8077      17-106.0247      18-105.3665      19-105.6775      20-105.8227
      21-105.3602      22-104.8041      23-105.6364      24 -84.9092      25 -85.5406
      26 -85.2322      27 -86.0705      28 -85.4329      29 -85.2452      30 -85.0418
      31 -85.2913      32 -86.1410      33 -85.5312      34 -84.9078      35 -85.1930
      36 -85.0825      37 -85.4385      38-125.3243      39-125.5329      40-126.2579
      41-123.5544      42-125.5546      43-126.8438      44-125.2960      45-125.5897
      46-125.3109      47-125.5342      48-125.4001      49-123.9634      50-124.2719
      51-126.8815      52-123.5099      53-125.5838      54-125.2666      55-126.2003
      56-125.0732      57-125.6090      58-125.3791      59-123.4783      60-125.4804
      61-126.7593      62-124.1358      63-126.2375      64-125.3424      65-123.4694
      66-126.2805      67-123.8160      68-125.4136      69-125.3492      70-126.7929
      71-125.4284      72-125.0658      73-125.6167      74-125.0650      75-125.5886
      76-125.3474      77-125.0827      78-126.0617      79-125.9369      80-125.0822
      81-125.6757      82-125.6626      83-125.3129      84-125.0601      85-125.5548
      86-125.1215      87-125.3134      88-125.0531      89-125.3153      90-125.2968
      91-125.1165      92-125.3192      93-126.6301      94-125.1945      95-124.8532
      96-125.9323      97-125.4746      98-125.3494      99-123.6932     100-126.2134
     101-123.6900     102-126.3061     103-123.7961     104-125.3706     105-125.2986
     106-126.6300     107-125.9834     108-125.4499     109-125.1442
 
 
 
 E-fermi :   1.7130     XC(G=0):  -6.4942     alpha+bet : -5.9018

 Fermi energy:         1.7129544153

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1817      1.00000
      2    -140.1678      1.00000
      3    -139.8725      1.00000
      4    -139.7303      1.00000
      5    -138.3559      1.00000
      6    -137.8783      1.00000
      7    -137.6674      1.00000
      8    -137.6664      1.00000
      9    -113.2904      1.00000
     10    -106.8647      1.00000
     11    -106.8593      1.00000
     12    -106.8497      1.00000
     13    -106.7386      1.00000
     14    -106.7127      1.00000
     15    -106.6470      1.00000
     16    -106.5010      1.00000
     17    -106.4610      1.00000
     18    -106.3349      1.00000
     19    -106.2285      1.00000
     20    -106.1896      1.00000
     21    -106.1835      1.00000
     22    -105.6316      1.00000
     23    -105.6279      1.00000
     24     -94.4348      1.00000
     25     -94.4173      1.00000
     26     -94.4151      1.00000
     27     -94.3988      1.00000
     28     -94.3506      1.00000
     29     -94.3354      1.00000
     30     -94.1127      1.00000
     31     -94.1027      1.00000
     32     -94.0593      1.00000
     33     -93.9698      1.00000
     34     -93.9588      1.00000
     35     -93.9116      1.00000
     36     -92.5972      1.00000
     37     -92.5719      1.00000
     38     -92.5490      1.00000
     39     -92.1273      1.00000
     40     -92.0841      1.00000
     41     -92.0697      1.00000
     42     -91.9287      1.00000
     43     -91.9267      1.00000
     44     -91.8655      1.00000
     45     -91.8646      1.00000
     46     -91.8553      1.00000
     47     -91.8547      1.00000
     48     -69.2629      1.00000
     49     -69.1908      1.00000
     50     -69.1390      1.00000
     51     -66.6063      1.00000
     52     -66.5993      1.00000
     53     -66.5956      1.00000
     54     -66.5922      1.00000
     55     -66.5873      1.00000
     56     -66.5833      1.00000
     57     -66.5829      1.00000
     58     -66.5784      1.00000
     59     -66.5571      1.00000
     60     -66.4800      1.00000
     61     -66.4720      1.00000
     62     -66.4547      1.00000
     63     -66.4518      1.00000
     64     -66.4442      1.00000
     65     -66.4251      1.00000
     66     -66.4029      1.00000
     67     -66.3759      1.00000
     68     -66.3478      1.00000
     69     -66.2568      1.00000
     70     -66.2316      1.00000
     71     -66.2120      1.00000
     72     -66.2016      1.00000
     73     -66.2000      1.00000
     74     -66.1541      1.00000
     75     -66.0910      1.00000
     76     -66.0707      1.00000
     77     -66.0294      1.00000
     78     -65.9855      1.00000
     79     -65.9664      1.00000
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    519       9.3973      0.00000
    520       9.4506      0.00000
 Fermi energy:         1.7129544153

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1816      1.00000
      2    -140.1678      1.00000
      3    -139.8723      1.00000
      4    -139.7304      1.00000
      5    -138.3551      1.00000
      6    -137.8782      1.00000
      7    -137.6675      1.00000
      8    -137.6663      1.00000
      9    -113.1556      1.00000
     10    -106.8647      1.00000
     11    -106.8593      1.00000
     12    -106.8492      1.00000
     13    -106.7386      1.00000
     14    -106.7127      1.00000
     15    -106.6469      1.00000
     16    -106.5010      1.00000
     17    -106.4610      1.00000
     18    -106.3348      1.00000
     19    -106.2285      1.00000
     20    -106.1896      1.00000
     21    -106.1835      1.00000
     22    -105.6316      1.00000
     23    -105.6279      1.00000
     24     -94.4349      1.00000
     25     -94.4173      1.00000
     26     -94.4150      1.00000
     27     -94.3988      1.00000
     28     -94.3506      1.00000
     29     -94.3354      1.00000
     30     -94.1127      1.00000
     31     -94.1028      1.00000
     32     -94.0592      1.00000
     33     -93.9697      1.00000
     34     -93.9587      1.00000
     35     -93.9116      1.00000
     36     -92.5970      1.00000
     37     -92.5722      1.00000
     38     -92.5487      1.00000
     39     -92.1273      1.00000
     40     -92.0841      1.00000
     41     -92.0698      1.00000
     42     -91.9287      1.00000
     43     -91.9267      1.00000
     44     -91.8654      1.00000
     45     -91.8646      1.00000
     46     -91.8553      1.00000
     47     -91.8547      1.00000
     48     -69.0959      1.00000
     49     -69.0520      1.00000
     50     -69.0080      1.00000
     51     -66.6064      1.00000
     52     -66.5993      1.00000
     53     -66.5951      1.00000
     54     -66.5922      1.00000
     55     -66.5873      1.00000
     56     -66.5829      1.00000
     57     -66.5826      1.00000
     58     -66.5784      1.00000
     59     -66.5562      1.00000
     60     -66.4800      1.00000
     61     -66.4720      1.00000
     62     -66.4546      1.00000
     63     -66.4518      1.00000
     64     -66.4442      1.00000
     65     -66.4251      1.00000
     66     -66.4028      1.00000
     67     -66.3758      1.00000
     68     -66.3477      1.00000
     69     -66.2568      1.00000
     70     -66.2316      1.00000
     71     -66.2120      1.00000
     72     -66.2016      1.00000
     73     -66.2000      1.00000
     74     -66.1541      1.00000
     75     -66.0910      1.00000
     76     -66.0707      1.00000
     77     -66.0293      1.00000
     78     -65.9855      1.00000
     79     -65.9664      1.00000
     80     -65.9457      1.00000
     81     -65.9404      1.00000
     82     -65.9241      1.00000
     83     -65.9207      1.00000
     84     -65.9174      1.00000
     85     -65.8854      1.00000
     86     -65.8785      1.00000
     87     -65.4023      1.00000
     88     -65.3999      1.00000
     89     -65.3627      1.00000
     90     -65.3555      1.00000
     91     -65.3140      1.00000
     92     -65.3123      1.00000
     93     -25.6765      1.00000
     94     -25.3612      1.00000
     95     -24.9654      1.00000
     96     -24.9570      1.00000
     97     -24.9385      1.00000
     98     -24.8907      1.00000
     99     -24.6874      1.00000
    100     -24.6367      1.00000
    101     -24.5456      1.00000
    102     -24.4880      1.00000
    103     -24.3414      1.00000
    104     -24.3158      1.00000
    105     -24.2024      1.00000
    106     -24.1790      1.00000
    107     -23.9207      1.00000
    108     -23.3535      1.00000
    109     -23.3086      1.00000
    110     -23.1711      1.00000
    111     -23.1125      1.00000
    112     -22.9522      1.00000
    113     -22.8839      1.00000
    114     -22.8591      1.00000
    115     -22.7227      1.00000
    116     -22.6527      1.00000
    117     -22.5865      1.00000
    118     -22.5413      1.00000
    119     -22.5010      1.00000
    120     -22.4282      1.00000
    121     -22.3892      1.00000
    122     -22.3459      1.00000
    123     -22.2805      1.00000
    124     -22.2577      1.00000
    125     -22.2551      1.00000
    126     -22.2382      1.00000
    127     -22.2314      1.00000
    128     -22.1836      1.00000
    129     -22.1595      1.00000
    130     -22.1235      1.00000
    131     -22.0320      1.00000
    132     -22.0001      1.00000
    133     -21.9910      1.00000
    134     -21.9857      1.00000
    135     -21.9780      1.00000
    136     -21.9723      1.00000
    137     -21.9590      1.00000
    138     -21.9454      1.00000
    139     -21.9132      1.00000
    140     -21.9055      1.00000
    141     -21.8914      1.00000
    142     -21.8661      1.00000
    143     -21.8485      1.00000
    144     -21.8174      1.00000
    145     -21.8146      1.00000
    146     -21.7675      1.00000
    147     -21.7621      1.00000
    148     -21.7461      1.00000
    149     -21.7275      1.00000
    150     -21.7060      1.00000
    151     -21.6756      1.00000
    152     -21.6638      1.00000
    153     -21.2652      1.00000
    154     -20.7406      1.00000
    155     -20.6101      1.00000
    156     -20.5559      1.00000
    157     -20.4480      1.00000
    158     -20.3619      1.00000
    159     -20.0408      1.00000
    160     -19.9877      1.00000
    161     -19.8196      1.00000
    162     -19.7654      1.00000
    163     -19.7164      1.00000
    164     -19.5527      1.00000
    165     -14.1107      1.00000
    166     -13.2822      1.00000
    167     -13.2456      1.00000
    168     -13.1526      1.00000
    169     -13.0306      1.00000
    170     -12.6051      1.00000
    171     -12.1866      1.00000
    172     -12.1327      1.00000
    173     -12.0819      1.00000
    174     -12.0264      1.00000
    175     -11.8223      1.00000
    176     -11.8088      1.00000
    177     -11.7758      1.00000
    178     -11.5192      1.00000
    179     -11.4001      1.00000
    180     -10.8368      1.00000
    181     -10.8204      1.00000
    182     -10.7810      1.00000
    183     -10.7054      1.00000
    184     -10.4844      1.00000
    185     -10.3102      1.00000
    186     -10.2579      1.00000
    187     -10.2192      1.00000
    188     -10.1571      1.00000
    189     -10.0344      1.00000
    190      -9.9993      1.00000
    191      -9.9585      1.00000
    192      -9.8695      1.00000
    193      -9.7872      1.00000
    194      -9.7746      1.00000
    195      -9.7082      1.00000
    196      -9.5725      1.00000
    197      -9.5397      1.00000
    198      -9.5130      1.00000
    199      -9.4092      1.00000
    200      -9.3659      1.00000
    201      -9.3261      1.00000
    202      -9.2604      1.00000
    203      -9.1625      1.00000
    204      -9.1437      1.00000
    205      -9.0795      1.00000
    206      -9.0404      1.00000
    207      -9.0035      1.00000
    208      -8.9210      1.00000
    209      -8.9136      1.00000
    210      -8.8873      1.00000
    211      -8.8511      1.00000
    212      -8.8457      1.00000
    213      -8.8329      1.00000
    214      -8.7953      1.00000
    215      -8.7280      1.00000
    216      -8.6708      1.00000
    217      -8.5897      1.00000
    218      -8.5457      1.00000
    219      -8.5109      1.00000
    220      -8.4623      1.00000
    221      -8.4386      1.00000
    222      -8.4102      1.00000
    223      -8.2889      1.00000
    224      -8.2290      1.00000
    225      -7.9655      1.00000
    226      -7.9443      1.00000
    227      -7.6104      1.00000
    228      -7.5886      1.00000
    229      -7.4210      1.00000
    230      -7.3752      1.00000
    231      -7.3650      1.00000
    232      -7.3129      1.00000
    233      -7.1524      1.00000
    234      -7.1354      1.00000
    235      -7.0694      1.00000
    236      -7.0364      1.00000
    237      -7.0036      1.00000
    238      -6.9564      1.00000
    239      -6.8484      1.00000
    240      -6.8192      1.00000
    241      -6.7623      1.00000
    242      -6.7149      1.00000
    243      -6.6655      1.00000
    244      -6.6334      1.00000
    245      -6.6111      1.00000
    246      -6.5715      1.00000
    247      -6.5525      1.00000
    248      -6.5330      1.00000
    249      -6.5162      1.00000
    250      -6.4917      1.00000
    251      -6.4841      1.00000
    252      -6.4685      1.00000
    253      -6.4275      1.00000
    254      -6.4029      1.00000
    255      -6.3851      1.00000
    256      -6.3694      1.00000
    257      -6.3663      1.00000
    258      -6.3149      1.00000
    259      -6.2910      1.00000
    260      -6.2857      1.00000
    261      -6.2587      1.00000
    262      -6.1814      1.00000
    263      -6.1468      1.00000
    264      -6.1014      1.00000
    265      -6.0836      1.00000
    266      -5.9763      1.00000
    267      -5.9279      1.00000
    268      -5.8918      1.00000
    269      -5.8698      1.00000
    270      -5.8545      1.00000
    271      -5.8498      1.00000
    272      -5.8288      1.00000
    273      -5.8063      1.00000
    274      -5.7922      1.00000
    275      -5.7487      1.00000
    276      -5.7152      1.00000
    277      -5.7048      1.00000
    278      -5.5847      1.00000
    279      -5.5247      1.00000
    280      -5.4923      1.00000
    281      -5.4718      1.00000
    282      -5.4528      1.00000
    283      -5.4358      1.00000
    284      -5.4117      1.00000
    285      -5.3986      1.00000
    286      -5.3604      1.00000
    287      -5.3555      1.00000
    288      -5.3405      1.00000
    289      -5.3302      1.00000
    290      -5.2963      1.00000
    291      -5.2793      1.00000
    292      -5.2572      1.00000
    293      -5.2414      1.00000
    294      -5.1944      1.00000
    295      -5.1614      1.00000
    296      -5.1546      1.00000
    297      -5.1444      1.00000
    298      -5.1290      1.00000
    299      -5.1190      1.00000
    300      -5.1140      1.00000
    301      -5.1019      1.00000
    302      -5.0885      1.00000
    303      -5.0722      1.00000
    304      -5.0434      1.00000
    305      -5.0220      1.00000
    306      -5.0075      1.00000
    307      -4.9679      1.00000
    308      -4.9619      1.00000
    309      -4.9193      1.00000
    310      -4.8761      1.00000
    311      -4.8651      1.00000
    312      -4.7900      1.00000
    313      -4.7718      1.00000
    314      -4.7122      1.00000
    315      -4.6696      1.00000
    316      -4.6469      1.00000
    317      -4.6255      1.00000
    318      -4.5866      1.00000
    319      -4.5407      1.00000
    320      -4.5207      1.00000
    321      -4.5067      1.00000
    322      -4.4807      1.00000
    323      -4.3999      1.00000
    324      -4.3511      1.00000
    325      -4.3443      1.00000
    326      -4.3028      1.00000
    327      -4.2988      1.00000
    328      -4.2822      1.00000
    329      -4.2256      1.00000
    330      -4.2154      1.00000
    331      -4.1885      1.00000
    332      -4.1698      1.00000
    333      -4.1300      1.00000
    334      -4.1054      1.00000
    335      -4.0863      1.00000
    336      -4.0635      1.00000
    337      -4.0500      1.00000
    338      -4.0388      1.00000
    339      -4.0275      1.00000
    340      -4.0105      1.00000
    341      -4.0020      1.00000
    342      -3.9542      1.00000
    343      -3.9263      1.00000
    344      -3.9088      1.00000
    345      -3.8791      1.00000
    346      -3.8563      1.00000
    347      -3.8516      1.00000
    348      -3.8275      1.00000
    349      -3.8077      1.00000
    350      -3.8002      1.00000
    351      -3.7859      1.00000
    352      -3.7417      1.00000
    353      -3.6761      1.00000
    354      -3.6596      1.00000
    355      -3.6263      1.00000
    356      -3.6023      1.00000
    357      -3.5612      1.00000
    358      -3.5403      1.00000
    359      -3.5109      1.00000
    360      -3.4922      1.00000
    361      -3.4549      1.00000
    362      -3.4058      1.00000
    363      -3.3805      1.00000
    364      -3.3733      1.00000
    365      -3.3715      1.00000
    366      -3.3230      1.00000
    367      -3.3049      1.00000
    368      -3.2580      1.00000
    369      -3.2417      1.00000
    370      -3.1958      1.00000
    371      -3.0213      1.00000
    372      -2.9316      1.00000
    373      -2.8702      1.00000
    374      -2.7711      1.00000
    375      -2.6682      1.00000
    376      -2.6305      1.00000
    377      -2.5990      1.00000
    378      -2.5352      1.00000
    379      -2.2155      1.00000
    380      -2.1375      1.00000
    381       0.3320      1.00000
    382       0.3776      1.00000
    383       0.3865      1.00000
    384       0.4323      1.00000
    385       0.6344      1.00000
    386       2.7000      0.00000
    387       3.4457      0.00000
    388       4.0368      0.00000
    389       4.1422      0.00000
    390       4.5541      0.00000
    391       4.6345      0.00000
    392       4.7036      0.00000
    393       4.7482      0.00000
    394       4.8832      0.00000
    395       5.0943      0.00000
    396       5.1709      0.00000
    397       5.2548      0.00000
    398       5.2815      0.00000
    399       5.3327      0.00000
    400       5.4093      0.00000
    401       5.4781      0.00000
    402       5.4948      0.00000
    403       5.5620      0.00000
    404       5.5827      0.00000
    405       5.6285      0.00000
    406       5.6972      0.00000
    407       5.9458      0.00000
    408       6.0294      0.00000
    409       6.1024      0.00000
    410       6.1683      0.00000
    411       6.1809      0.00000
    412       6.2290      0.00000
    413       6.2762      0.00000
    414       6.3191      0.00000
    415       6.3685      0.00000
    416       6.4171      0.00000
    417       6.4701      0.00000
    418       6.4764      0.00000
    419       6.5393      0.00000
    420       6.5604      0.00000
    421       6.5883      0.00000
    422       6.6031      0.00000
    423       6.6658      0.00000
    424       6.7036      0.00000
    425       6.7565      0.00000
    426       6.7730      0.00000
    427       6.7960      0.00000
    428       6.8262      0.00000
    429       6.8355      0.00000
    430       6.8632      0.00000
    431       6.8917      0.00000
    432       6.9209      0.00000
    433       6.9257      0.00000
    434       6.9351      0.00000
    435       6.9624      0.00000
    436       6.9815      0.00000
    437       7.0031      0.00000
    438       7.0355      0.00000
    439       7.0694      0.00000
    440       7.0951      0.00000
    441       7.1315      0.00000
    442       7.1527      0.00000
    443       7.1902      0.00000
    444       7.2112      0.00000
    445       7.2725      0.00000
    446       7.2794      0.00000
    447       7.3055      0.00000
    448       7.3518      0.00000
    449       7.3536      0.00000
    450       7.3792      0.00000
    451       7.4062      0.00000
    452       7.4373      0.00000
    453       7.4876      0.00000
    454       7.4997      0.00000
    455       7.5196      0.00000
    456       7.5408      0.00000
    457       7.5868      0.00000
    458       7.6220      0.00000
    459       7.6295      0.00000
    460       7.6376      0.00000
    461       7.6631      0.00000
    462       7.7119      0.00000
    463       7.7199      0.00000
    464       7.7333      0.00000
    465       7.7823      0.00000
    466       7.7886      0.00000
    467       7.8319      0.00000
    468       7.8407      0.00000
    469       7.8547      0.00000
    470       7.9289      0.00000
    471       7.9427      0.00000
    472       7.9547      0.00000
    473       7.9946      0.00000
    474       8.0301      0.00000
    475       8.0596      0.00000
    476       8.0932      0.00000
    477       8.1016      0.00000
    478       8.1260      0.00000
    479       8.1498      0.00000
    480       8.2084      0.00000
    481       8.2464      0.00000
    482       8.2623      0.00000
    483       8.2644      0.00000
    484       8.2911      0.00000
    485       8.3512      0.00000
    486       8.3923      0.00000
    487       8.4019      0.00000
    488       8.4329      0.00000
    489       8.4773      0.00000
    490       8.5358      0.00000
    491       8.5554      0.00000
    492       8.5882      0.00000
    493       8.6023      0.00000
    494       8.6525      0.00000
    495       8.6636      0.00000
    496       8.7240      0.00000
    497       8.7361      0.00000
    498       8.7486      0.00000
    499       8.7684      0.00000
    500       8.8228      0.00000
    501       8.8322      0.00000
    502       8.8669      0.00000
    503       8.8830      0.00000
    504       8.8967      0.00000
    505       8.9183      0.00000
    506       8.9470      0.00000
    507       8.9828      0.00000
    508       9.0012      0.00000
    509       9.0288      0.00000
    510       9.1254      0.00000
    511       9.1454      0.00000
    512       9.2017      0.00000
    513       9.2373      0.00000
    514       9.2510      0.00000
    515       9.2633      0.00000
    516       9.2783      0.00000
    517       9.3307      0.00000
    518       9.3577      0.00000
    519       9.4113      0.00000
    520       9.4582      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
-79.954  15.924 -16.222  -0.014   0.012  -0.002  -0.013   0.010
 15.924   3.732  -6.564   0.008  -0.001  -0.006   0.009  -0.001
-16.222  -6.564  15.484  -0.011   0.002   0.008  -0.003   0.002
 -0.014   0.008  -0.011 -72.769  -0.012  -0.004 -63.452  -0.010
  0.012  -0.001   0.002  -0.012 -72.803  -0.009  -0.010 -63.482
 -0.002  -0.006   0.008  -0.004  -0.009 -72.778  -0.004  -0.007
 -0.013   0.009  -0.003 -63.452  -0.010  -0.004 -55.381  -0.008
  0.010  -0.001   0.002  -0.010 -63.482  -0.007  -0.008 -55.407
 -0.002  -0.006   0.005  -0.004  -0.007 -63.459  -0.004  -0.006
 -0.038  -0.013   0.048   8.852  -0.006  -0.001   5.239  -0.005
  0.003  -0.002   0.006  -0.006   8.846  -0.007  -0.005   5.240
  0.022   0.013  -0.029  -0.001  -0.007   8.851   0.007  -0.007
 -0.009  -0.001  -0.044   0.004   0.001  -0.020   0.000   0.001
 -0.013   0.002  -0.003   0.008  -0.019   0.001   0.007  -0.016
 -0.021  -0.000  -0.025   0.011   0.010   0.000   0.008   0.009
 -0.009   0.003  -0.004   0.001   0.005   0.007   0.001   0.005
 -0.004   0.001   0.012   0.018  -0.000   0.001   0.016  -0.000
 -0.020  -0.011   0.081  -0.018  -0.000   0.037  -0.015  -0.000
  0.011  -0.002   0.003  -0.005   0.015  -0.000  -0.004   0.017
  0.000  -0.007   0.049  -0.018  -0.006   0.014  -0.016  -0.005
  0.011  -0.002  -0.003  -0.000   0.000  -0.005  -0.000  -0.002
  0.010   0.002  -0.023  -0.010  -0.000  -0.007  -0.013  -0.000
  0.032   0.035  -0.013   0.032  -0.000  -0.051   0.031  -0.000
 -0.009   0.001  -0.002   0.002  -0.017  -0.000   0.001  -0.015
  0.013   0.022  -0.010   0.025   0.001  -0.028   0.024   0.000
 -0.011  -0.001  -0.001  -0.000   0.001   0.003  -0.000   0.000
 -0.011  -0.009   0.002   0.009   0.000   0.017   0.007   0.001
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.005  -0.000
  0.000   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.008   0.001  -0.022  -0.002   0.000  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.000   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.010   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.012  -0.000   0.033   0.001  -0.021   0.026   0.001
 -0.001  -0.001   0.000   0.004   0.017   0.005   0.003   0.017
  0.004   0.006   0.001   0.001   0.006   0.017   0.004   0.005
 -0.002  -0.001   0.000  -0.002   0.024  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.003  -0.008   0.013   0.002
  0.001   0.001   0.000  -0.003  -0.001   0.000  -0.002  -0.002
 -0.001  -0.004  -0.002  -0.006  -0.001  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.923  15.886 -16.219   0.000   0.012  -0.020   0.001   0.010
 15.886   3.754  -6.500   0.000  -0.001   0.005  -0.001  -0.000
-16.219  -6.500  15.865   0.028   0.002  -0.035   0.016   0.002
  0.000   0.000   0.028 -72.669  -0.004   0.015 -63.369  -0.003
  0.012  -0.001   0.002  -0.004 -72.693  -0.002  -0.003 -63.398
 -0.020   0.005  -0.035   0.015  -0.002 -72.688   0.002  -0.002
  0.001  -0.001   0.016 -63.369  -0.003   0.002 -55.309  -0.003
  0.010  -0.000   0.002  -0.003 -63.398  -0.002  -0.003 -55.340
 -0.019   0.006  -0.019   0.002  -0.002 -63.380  -0.006  -0.002
  0.008   0.002  -0.033   8.870   0.000   0.110   5.258   0.000
  0.002  -0.003   0.010   0.000   8.941   0.001   0.000   5.340
 -0.030  -0.005   0.048   0.110   0.001   8.810   0.120   0.000
  0.008  -0.057   0.067  -0.013   0.000   0.001  -0.009   0.000
 -0.004  -0.000   0.001   0.008  -0.020   0.000   0.007  -0.020
 -0.014  -0.031   0.037   0.002   0.010   0.013   0.002   0.009
 -0.002  -0.000   0.002   0.000   0.008   0.007   0.000   0.010
 -0.008   0.015  -0.017   0.024  -0.000  -0.003   0.023  -0.000
 -0.092   0.029   0.125   0.014   0.001  -0.001   0.013   0.000
  0.002  -0.000   0.000  -0.005   0.011   0.001  -0.004   0.009
 -0.039   0.015   0.074  -0.000  -0.005  -0.009  -0.001  -0.004
  0.002   0.000  -0.003   0.001   0.004  -0.006   0.000   0.005
  0.030  -0.008  -0.035  -0.013  -0.000   0.006  -0.009  -0.000
  0.168   0.071  -0.035  -0.041  -0.001   0.029  -0.039  -0.001
 -0.000   0.001   0.000   0.001   0.016  -0.001   0.000   0.017
  0.088   0.043  -0.023  -0.015  -0.002   0.022  -0.015  -0.003
 -0.001  -0.000  -0.000  -0.001  -0.033   0.003  -0.001  -0.034
 -0.047  -0.018   0.008  -0.014   0.001  -0.030  -0.016   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.000
  0.001   0.000  -0.002   0.000  -0.018  -0.000   0.000  -0.013
 -0.002  -0.001  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.001  -0.017   0.001   0.001  -0.012
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.014  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.001   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.022  -0.000
 -0.008   0.002  -0.008  -0.060  -0.002   0.084  -0.061  -0.002
 -0.001  -0.001  -0.000  -0.000   0.007   0.000  -0.000   0.019
  0.004  -0.002   0.003   0.044   0.003  -0.042   0.048   0.003
 -0.002  -0.002  -0.000  -0.002   0.016  -0.003  -0.002   0.023
 -0.010  -0.002  -0.006  -0.042   0.000   0.061  -0.043  -0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.002   0.003  -0.002  -0.037   0.002   0.037  -0.049   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.120  -0.001   0.115   0.013  -0.016  -0.123  -0.014   0.017   0.005   0.000  -0.002   0.259   0.005   0.163  -0.004
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.115  -0.002   2.351  -0.009  -0.401  -0.391   0.010   0.428   0.012  -0.000  -0.011  -0.053   0.011  -0.036   0.003
 -0.000   0.013   0.000  -0.009   2.029   0.013   0.010  -0.048  -0.014  -0.000   0.003   0.000   0.012  -0.015   0.033   0.075
 -0.001  -0.016   0.002  -0.401   0.013   2.539   0.428  -0.014  -0.591  -0.011   0.000   0.016   0.111   0.005   0.072   0.002
 -0.000  -0.123   0.002  -0.391   0.010   0.428   0.438  -0.011  -0.456  -0.011   0.000   0.012   0.058  -0.012   0.040  -0.004
  0.000  -0.014  -0.000   0.010  -0.048  -0.014  -0.011   0.073   0.014   0.000  -0.002  -0.000  -0.013   0.016  -0.036  -0.082
  0.001   0.017  -0.002   0.428  -0.014  -0.591  -0.456   0.014   0.652   0.012  -0.000  -0.017  -0.121  -0.005  -0.079  -0.003
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.011   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.016   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002   0.000
  0.001   0.259  -0.000  -0.053   0.012   0.111   0.058  -0.013  -0.121  -0.002   0.000   0.003   1.912  -0.003  -0.053  -0.005
  0.000   0.005   0.000   0.011  -0.015   0.005  -0.012   0.016  -0.005   0.000  -0.001   0.000  -0.003   2.004  -0.000  -0.002
  0.000   0.163  -0.000  -0.036   0.033   0.072   0.040  -0.036  -0.079  -0.001   0.001   0.002  -0.053  -0.000   1.967  -0.005
 -0.000  -0.004   0.000   0.003   0.075   0.002  -0.004  -0.082  -0.003   0.000   0.003   0.000  -0.005  -0.002  -0.005   1.998
 -0.000  -0.065   0.000   0.036  -0.008  -0.024  -0.039   0.008   0.026   0.002  -0.000  -0.000   0.022  -0.000   0.012   0.000
  0.001  -0.019  -0.000   0.041  -0.001  -0.050  -0.044   0.001   0.055   0.001  -0.000  -0.001  -0.008   0.000   0.002   0.001
 -0.000   0.000  -0.000   0.001  -0.003  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.011  -0.000   0.001
  0.001  -0.011  -0.000   0.022   0.000  -0.030  -0.024  -0.000   0.033   0.001   0.000  -0.001   0.002  -0.000  -0.007   0.001
 -0.000   0.003   0.000  -0.000   0.004   0.001   0.000  -0.005  -0.001   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.006   0.001   0.021   0.006  -0.001  -0.023  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.007  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003  -0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.000   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.000  -0.019   0.000   0.031   0.017  -0.001  -0.025  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.000   0.001  -0.003  -0.001  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.012  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.002   0.005   0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002
 -0.001  -0.000   0.000  -0.013  -0.000   0.019   0.011  -0.000  -0.016  -0.000   0.000   0.000  -0.001  -0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.000   0.001   0.000  -0.016   0.000   0.005   0.010  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.639  -0.001   0.319  -0.014  -0.321  -0.348   0.015   0.351   0.010  -0.000  -0.010  -0.242  -0.006  -0.136  -0.010
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.319  -0.001   0.143  -0.003  -0.135  -0.157   0.004   0.154   0.004  -0.000  -0.004  -0.113  -0.002  -0.064  -0.004
 -0.000  -0.014   0.000  -0.003   0.007   0.005   0.004  -0.004  -0.005  -0.000   0.000   0.000  -0.002   0.044  -0.005  -0.037
 -0.001  -0.321   0.001  -0.135   0.005   0.151   0.154  -0.005  -0.169  -0.004   0.000   0.004   0.124   0.002   0.073   0.001
 -0.000  -0.348   0.001  -0.157   0.004   0.154   0.172  -0.005  -0.176  -0.005   0.000   0.005   0.123   0.002   0.070   0.005
  0.000   0.015  -0.000   0.004  -0.004  -0.005  -0.005   0.000   0.005   0.000   0.000  -0.000   0.002  -0.047   0.005   0.040
  0.001   0.351  -0.001   0.154  -0.005  -0.169  -0.176   0.005   0.190   0.005  -0.000  -0.006  -0.135  -0.002  -0.079  -0.001
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.242   0.002  -0.113  -0.002   0.124   0.123   0.002  -0.135  -0.004  -0.000   0.005   0.073   0.002   0.045   0.003
 -0.000  -0.006   0.000  -0.002   0.044   0.002   0.002  -0.047  -0.002  -0.000   0.002   0.000   0.002  -0.004   0.002   0.000
 -0.000  -0.136   0.001  -0.064  -0.005   0.073   0.070   0.005  -0.079  -0.002  -0.000   0.003   0.045   0.002   0.023   0.002
 -0.000  -0.010   0.000  -0.004  -0.037   0.001   0.005   0.040  -0.001  -0.000  -0.002   0.000   0.003   0.000   0.002  -0.003
  0.000   0.062  -0.000  -0.024  -0.001  -0.067   0.026   0.001   0.073  -0.001  -0.000  -0.003  -0.018  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.008  -0.008   0.000   0.008   0.000  -0.000  -0.000  -0.002  -0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004   0.000  -0.005  -0.004   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.004  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.001  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.003   0.000  -0.005  -0.000
  0.000  -0.000  -0.000   0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002   0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.000   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      0.0047: real time      0.0047
    FORNL :  cpu time      0.2872: real time      0.2879
    STRESS:  cpu time      3.0339: real time      3.0423
    FORCOR:  cpu time      0.4891: real time      0.4904
    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   960.64038   960.64038   960.64038
  Ewald    -228.53133 -1811.18417 -1805.89224   944.89381  1070.72014   799.19107
  Hartree 22858.78231 21376.47173 21361.97990   949.55393   989.70660   716.74684
  E(xc)   -4580.77119 -4580.84376 -4580.14000     0.31039    -0.23047     0.25008
  Local  -37978.96131-34919.42737-34916.33699 -1903.02034 -2055.45945 -1514.16188
  n-local   423.82640   429.85686   417.46929    -1.70284    10.03872     2.38032
  augment  3759.50933  3760.76004  3762.91251     2.40700    -0.56373     0.41782
  Kinetic 14784.67774 14783.00471 14798.37600     7.48570   -14.18737    -4.85017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.82768    -0.72158    -0.99115    -0.07234     0.02444    -0.02592
  in kB      -0.55652    -0.48518    -0.66644    -0.04864     0.01643    -0.01743
  external pressure =       -0.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2382.83
      direct lattice vectors                 reciprocal lattice vectors
    13.705259615  0.063632242  0.033385405     0.072771153  0.041905919 -0.000422562
    -6.802031793 11.812412882  0.043351289    -0.000390900  0.084433296 -0.000458244
     0.039257428  0.079853598 14.679845439    -0.000164344 -0.000344645  0.068122922

  length of vectors
    13.705447996 13.630943252 14.680115117     0.083975742  0.084435444  0.068123993


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.595E+03 -.444E+03   0.106E+04 -.602E+03 0.443E+03   -.314E+01 0.626E+01 0.823E-01
   -.986E+02 0.194E+03 -.255E+03   0.101E+03 -.189E+03 0.255E+03   -.251E+01 -.475E+01 -.326E+00
   -.252E+03 0.178E+03 -.993E+02   0.257E+03 -.170E+03 0.101E+03   -.517E+01 -.820E+01 -.220E+01
   0.247E+03 -.164E+03 0.152E+03   -.252E+03 0.156E+03 -.154E+03   0.531E+01 0.815E+01 0.213E+01
   0.210E+03 -.144E+03 0.233E+03   -.213E+03 0.138E+03 -.234E+03   0.344E+01 0.565E+01 0.383E+00
   0.202E+03 -.162E+03 0.242E+03   -.205E+03 0.154E+03 -.241E+03   0.302E+01 0.761E+01 -.157E+01
   0.307E+03 -.890E+02 0.259E+03   -.310E+03 0.831E+02 -.257E+03   0.301E+01 0.585E+01 -.227E+01
   -.425E+02 -.313E+02 -.405E+03   0.440E+02 0.377E+02 0.406E+03   -.159E+01 -.642E+01 -.113E+01
   -.293E+03 0.165E+03 -.169E+03   0.295E+03 -.157E+03 0.168E+03   -.268E+01 -.780E+01 0.165E+01
   -.199E+03 -.129E+03 0.830E+02   0.198E+03 0.128E+03 -.822E+02   0.658E+00 0.157E+01 -.857E+00
   0.278E+03 -.457E+02 0.114E+03   -.277E+03 0.456E+02 -.113E+03   -.367E+00 0.104E+00 -.705E+00
   -.484E+02 0.115E+03 0.219E+02   0.454E+02 -.117E+03 -.245E+02   0.301E+01 0.241E+01 0.262E+01
   -.294E+03 0.348E+02 -.155E+03   0.294E+03 -.345E+02 0.154E+03   0.245E+00 -.285E+00 0.883E+00
   0.656E+02 -.189E+03 -.146E+03   -.617E+02 0.193E+03 0.150E+03   -.392E+01 -.350E+01 -.344E+01
   0.197E+03 0.124E+03 -.122E+03   -.196E+03 -.123E+03 0.121E+03   -.772E+00 -.150E+01 0.901E+00
   -.718E+02 0.284E+03 0.186E+03   0.659E+02 -.281E+03 -.190E+03   0.594E+01 -.214E+01 0.346E+01
   -.739E+01 -.277E+03 0.391E+03   0.103E+02 0.274E+03 -.387E+03   -.286E+01 0.307E+01 -.449E+01
   -.245E+03 -.147E+03 0.275E+03   0.247E+03 0.146E+03 -.267E+03   -.257E+01 0.464E+00 -.749E+01
   0.114E+02 0.345E+03 0.238E+03   -.132E+02 -.337E+03 -.240E+03   0.180E+01 -.841E+01 0.162E+01
   0.223E+02 -.360E+03 -.263E+03   -.209E+02 0.353E+03 0.264E+03   -.142E+01 0.701E+01 -.728E+00
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 -----------------------------------------------------------------------------------------------
   -.840E+01 0.379E+01 -.489E+01   0.796E-12 -.227E-12 0.426E-13   0.841E+01 -.404E+01 0.551E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.50145      6.55857      9.85595        -0.026052      0.014881     -0.008982
      1.55361      5.23032     11.36088        -0.008250     -0.004628     -0.004875
      8.42924      1.29636      6.44334        -0.029292     -0.037806     -0.007941
     -1.49262     10.67793      8.28850         0.034086      0.040289      0.006588
      5.39015      6.71563      3.33135        -0.006173     -0.010280     -0.019928
     -2.99966      8.00705      8.17474        -0.000895     -0.000482      0.006728
      3.74872      4.06946      3.39609         0.008670      0.011172      0.012203
      3.19385      7.89000     11.31216        -0.019887      0.009383     -0.015549
      9.94184      3.95684      6.56911         0.029292     -0.018215      0.029516
     -3.63854     11.87181     13.19146        -0.008437     -0.004025      0.002047
     -1.50492      2.76549     13.09161        -0.012897     -0.021923      0.004555
      5.38033      9.18695     13.22312         0.015984      0.007617      0.005053
      8.44214      9.19023      1.64963         0.015338      0.004918     -0.002033
      1.56567      2.76961      1.50140        -0.002796     -0.006034      0.001871
     10.57556      0.08448      1.54901         0.009473     -0.010415      0.000557
     -1.49730      5.27874      8.22093         0.007174      0.013788      0.007547
      3.14960      7.86789      8.25124         0.010981     -0.012228     -0.016696
      9.96629      3.91698      3.40965        -0.005477     -0.005612     -0.008828
      5.28520      1.31957      3.42224         0.001424     -0.004935     -0.020200
      1.65665     10.64158     11.29078        -0.006743     -0.023142      0.022745
     -3.02750      8.03716     11.32335         0.006452      0.000162      0.007340
      8.43620      6.68674      6.52473         0.005603     -0.009092      0.003834
      3.79924      4.10002      6.44159        -0.005547      0.025914      0.003820
     -1.50285      2.69532      1.60585         0.009258     -0.026886     -0.021158
     -1.42778     10.73507     11.41408         0.012290      0.020740     -0.044062
     -1.46344      5.30480     11.42681         0.047174     -0.002165     -0.000919
      5.36197      1.31743      6.51663         0.036806     -0.040498      0.002374
      5.38409      9.16290      1.66774        -0.025785     -0.067469      0.012060
      5.39540      6.80244      6.42642        -0.026162      0.036516     -0.025849
     -3.68644     11.80424      1.58069         0.027185      0.023085     -0.018224
      1.54139      5.16900      8.27066        -0.029669      0.011362      0.036798
      1.57765     10.66472      8.21707        -0.005242     -0.018505     -0.026330
      8.36686      1.22417      3.31328         0.032473     -0.020177      0.034412
      8.44132      9.25914     13.13140        -0.020319      0.041115     -0.012016
      8.41260      6.65198      3.30471        -0.067125      0.017184     -0.041370
     10.63261      0.14906     13.15472        -0.007742      0.019746      0.015859
      1.55335      2.79179     13.04990        -0.001150      0.031523     -0.033544
     11.71968      1.32941      1.93131        -0.001461      0.012420      0.003601
     -1.87630      9.32626     11.72119        -0.008966     -0.014242     -0.000025
      0.03509      5.50509     11.89031         0.006956     -0.014396     -0.013037
     -1.80078      6.95135      8.01119        -0.002101     -0.006723      0.010432
      1.92422      6.63584      8.10546         0.002445     -0.001472      0.001438
      6.86287      1.54735      6.86500         0.008942     -0.002487     -0.014463
      4.90977     10.88269     13.17764         0.020426     -0.020120      0.020200
      6.78923      9.49645      2.14949         0.014303      0.007013     -0.000030
     -4.78643     10.62862     12.81117         0.000082     -0.021585     -0.000267
      8.82133      2.62849      2.99125         0.008102      0.007699     -0.008954
      5.02196      5.34323      6.61714         0.000611     -0.015275      0.014921
      4.93009      2.97243      3.36739        -0.001754     -0.007908      0.008838
      2.01936      8.98197     11.25042        -0.019634      0.040598     -0.014072
      0.07914     10.41803      7.87478        -0.011367      0.007678      0.010457
      8.74712      5.01544      6.73870        -0.009434      0.018402     -0.009487
      0.14424      2.45974     12.57377         0.007557      0.005977      0.006383
      2.04638      1.07971      1.55609        -0.006995     -0.000999     -0.010547
      6.91942      6.46527      2.81840         0.016101      0.012856      0.030254
     11.32767      3.77753      2.34330        -0.011247      0.007768      0.009993
     -2.28786     11.77743     12.09632        -0.014775     -0.001051      0.012976
     -2.05374      4.17995     12.25828        -0.004781     -0.002417      0.000384
     11.16933      4.20855      7.54410        -0.020970      0.006494     -0.019015
      4.34054      7.74476      6.99163        -0.009605     -0.018713      0.050071
      4.84953      0.26230      7.52673         0.008222     -0.018221     -0.004837
      4.30187      8.18152     12.40269         0.007211      0.032401      0.026465
      4.80363      8.03051      2.56219         0.029826      0.001459      0.002060
      4.26543      0.30175      2.47809        -0.000264      0.015716      0.005556
     -4.21679      7.75473      7.18742         0.001300     -0.011708     -0.001840
      2.13011      3.92363     12.14624        -0.021255      0.005332      0.005310
      2.61902      3.80161      2.31163        -0.000825     -0.015122     -0.002463
      2.68250     11.62257     12.26304         0.000029     -0.029954     -0.012037
      9.00989      7.78643      2.48732         0.000044     -0.002812      0.006625
      2.08852     11.69958      7.18786        -0.013804      0.024453     -0.004059
      2.57693      4.24350      7.67092         0.016963     -0.000140     -0.022954
     -4.37648      8.18291     12.40261         0.021337     -0.011134     -0.011307
      9.23100      0.17176      2.64833         0.005596      0.005276     -0.006205
     -0.07103      2.83408      2.08954        -0.000600      0.000099     -0.002849
      0.01718     10.94926     11.79889         0.021178     -0.005488      0.000623
     -2.17614      6.58668     11.76624        -0.012431      0.011135     -0.012235
      0.16719      4.91193      7.71636         0.011426     -0.000996     -0.000752
      2.33532      9.39538      7.97263        -0.014380      0.032800      0.012672
      4.61357      2.58160      6.78674        -0.005015      0.003465     -0.013531
      7.01356      9.11517     12.62973        -0.003653     -0.001676      0.006187
      4.46627     10.34219      1.87156        -0.006415      0.033821     -0.021535
      2.46899      1.61090     12.84289         0.003949     -0.023819      0.013591
      9.12649      5.37227      2.95583         0.016920     -0.016197      0.013340
      6.76573      7.10252      6.97072         0.003292     -0.003590      0.022912
      6.92770      0.99564      2.92603        -0.043429      0.004261     -0.010549
     -2.37604      9.50169      7.76684        -0.005516     -0.002785      0.000143
      2.49059      6.45617     11.66907        -0.031490     -0.039706     -0.000019
      4.45679      5.50104      2.99270         0.026384      0.038441      0.010655
     11.23217      1.46807     12.68286         0.021081      0.020367      0.000111
     -4.30295     10.49154      2.04385        -0.023004     -0.036359      0.001385
      9.32244      2.46072      6.97471         0.002754      0.006262     -0.002880
     -1.58489      2.96258      0.10475         0.003088     -0.012580      0.008773
     -1.56453     11.00436      9.87271         0.005221     -0.014342     -0.001576
     -1.46109      4.95038      9.96704        -0.005566     -0.002070      0.000840
      3.87092      7.78541      9.82312         0.027894     -0.013566     -0.029006
      5.23093      0.76534      5.11877         0.005239      0.010253      0.015278
      5.37998      8.65794      0.24225         0.020026      0.007355      0.006604
     -3.13048     11.65412      0.15593        -0.017585     -0.007776     -0.001528
     10.40541      3.82305      5.03641        -0.007005     -0.003278     -0.006095
      5.41039      7.13001      4.89451        -0.000002     -0.016956      0.015197
     -3.47489      8.14285      9.70114        -0.000409      0.002134     -0.015721
      1.52040      4.81779      9.79681        -0.003997      0.009846      0.007331
      3.14078      4.18476      4.87920         0.010859      0.001258     -0.008317
     10.07832      0.30327     14.57885         0.008107      0.005510      0.000997
      8.50752      8.99207     14.63295        -0.000512      0.010876      0.012363
      8.50157      0.97882      4.85840        -0.009116      0.022608      0.005463
      1.71029     11.23543      9.60721        -0.004518      0.000570     -0.013090
      1.55798      3.29523     14.47465        -0.010343     -0.002169      0.010445
      8.40616      6.98895      4.76738         0.006731      0.002350      0.017003
 -----------------------------------------------------------------------------------
    total drift:                                0.008731     -0.246862      0.618257


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96559317 eV

  energy  without entropy=    -1008.96559317  energy(sigma->0) =    -1008.96559317
 
 d Force = 0.1754024E-03[-0.373E-03, 0.724E-03]  d Energy =-0.2210172E-03 0.396E-03
 d Force = 0.5992406E+01[ 0.599E+01, 0.599E+01]  d Ewald  = 0.5604873E+01 0.388E+00


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


    POTLOK:  cpu time      2.4637: real time      2.4704


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


 stress matrix after NEB project (eV)
     -0.82768     -0.06929     -0.02592
     -0.07234     -0.72158      0.02135
     -0.02504      0.02444     -0.99115
  FORCES: max atom, RMS     0.080700    0.029540
  FORCE total and by dimension    0.308412    0.067469
  Stress total and by dimension    1.483410    0.991152


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


    WAVPRE:  cpu time      0.0202: real time      0.0204
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45215.93 KBytes
  max/ min on nodes  :       1538.67        989.70

    ORTHCH:  cpu time      0.1891: real time      0.1896
    POTLOK:  cpu time      2.4166: real time      2.4223
    EDDIAG:  cpu time      0.5758: real time      0.5772
     LOOP+:  cpu time    145.1703: real time    145.5845


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      2.9860: real time      2.9930
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9935: real time      3.0006

 eigenvalue-minimisations  :  3020
 total energy-change (2. order) : 0.9050318E-04  (-0.9181009E-02)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3462245 magnetization       0.0517726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.75747753
  Ewald energy   TEWEN  =     -3842.80849271
  -Hartree energ DENC   =    -65602.45580593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44958702
  PAW double counting   =     84528.22868033   -91962.26914473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.14464330
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96550019 eV

  energy without entropy =    -1008.96550019  energy(sigma->0) =    -1008.96550019


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




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


    TRIAL :  cpu time      3.3692: real time      3.3772
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3705: real time      3.3785

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) :-0.1945182E-03  (-0.1945164E-03)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3462245 magnetization       0.0517726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.75747753
  Ewald energy   TEWEN  =     -3842.80849271
  -Hartree energ DENC   =    -65602.45580593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44958702
  PAW double counting   =     84528.22868033   -91962.26914473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.14483782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96569471 eV

  energy without entropy =    -1008.96569471  energy(sigma->0) =    -1008.96569471


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




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


    TRIAL :  cpu time      2.4951: real time      2.5010
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.4963: real time      2.5026

 eigenvalue-minimisations  :  2270
 total energy-change (2. order) :-0.1765210E-04  (-0.1765327E-04)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3462245 magnetization       0.0517726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.75747753
  Ewald energy   TEWEN  =     -3842.80849271
  -Hartree energ DENC   =    -65602.45580593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44958702
  PAW double counting   =     84528.22868033   -91962.26914473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.14485547
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96571236 eV

  energy without entropy =    -1008.96571236  energy(sigma->0) =    -1008.96571236


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




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


    TRIAL :  cpu time      2.0465: real time      2.0514
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0477: real time      2.0530

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1037071E-05  (-0.1037996E-05)
 number of electron     771.0000094 magnetization       1.0000000
 augmentation part      164.3462245 magnetization       0.0517726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.75747753
  Ewald energy   TEWEN  =     -3842.80849271
  -Hartree energ DENC   =    -65602.45580593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44958702
  PAW double counting   =     84528.22868033   -91962.26914473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.14485651
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96571339 eV

  energy without entropy =    -1008.96571339  energy(sigma->0) =    -1008.96571339


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




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


    TRIAL :  cpu time      2.0619: real time      2.0667
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      2.2219: real time      2.2276

 eigenvalue-minimisations  :  1340
 total energy-change (2. order) :-0.2821034E-06  (-0.2807581E-06)
 number of electron     771.0000089 magnetization       1.0000000
 augmentation part      164.3589070 magnetization       0.0527854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.75747753
  Ewald energy   TEWEN  =     -3842.80849271
  -Hartree energ DENC   =    -65602.45580593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44958702
  PAW double counting   =     84528.22868033   -91962.26914473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.14485679
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96571368 eV

  energy without entropy =    -1008.96571368  energy(sigma->0) =    -1008.96571368


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4852: real time      0.4864
    SETDIJ:  cpu time      1.8433: real time      1.8476
    TRIAL :  cpu time      1.9603: real time      1.9652
    CORREC:  cpu time      3.3289: real time      3.3370
    CHARGE:  cpu time      0.1566: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.7754: real time      7.7945

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1049966E-03  (-0.1659484E-04)
 number of electron     771.0000089 magnetization       1.0000000
 augmentation part      164.3596268 magnetization       0.0528107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.75747753
  Ewald energy   TEWEN  =     -3842.80849271
  -Hartree energ DENC   =    -65598.55436012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.21598150
  PAW double counting   =     84536.08547243   -91970.67751925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.26100966
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96560868 eV

  energy without entropy =    -1008.96560868  energy(sigma->0) =    -1008.96560868


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4743: real time      0.4754
    SETDIJ:  cpu time      1.9011: real time      1.9056
    TRIAL :  cpu time      2.0670: real time      2.0721
    CORREC:  cpu time      2.9179: real time      2.9248
    CHARGE:  cpu time      0.1742: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time      7.5353: real time      7.5537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1612960E-04  ( 0.4264106E-04)
 number of electron     771.0000089 magnetization       1.0000000
 augmentation part      164.3581516 magnetization       0.0528241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.75747753
  Ewald energy   TEWEN  =     -3842.80849271
  -Hartree energ DENC   =    -65598.81826199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.22837041
  PAW double counting   =     84536.17027831   -91970.83872213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.93311584
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96562481 eV

  energy without entropy =    -1008.96562481  energy(sigma->0) =    -1008.96562481


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




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


    POTLOK:  cpu time      0.4847: real time      0.4858
    SETDIJ:  cpu time      1.9499: real time      1.9545
    TRIAL :  cpu time      1.9157: real time      1.9205
    CORREC:  cpu time      2.8953: real time      2.9021
    CHARGE:  cpu time      0.1633: real time      0.1637
    --------------------------------------------
      LOOP:  cpu time      7.4103: real time      7.4281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5212759E-04  ( 0.3654132E-04)
 number of electron     771.0000089 magnetization       1.0000000
 augmentation part      164.3586096 magnetization       0.0527022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.75747753
  Ewald energy   TEWEN  =     -3842.80849271
  -Hartree energ DENC   =    -65599.35459825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.26516734
  PAW double counting   =     84535.14996604   -91969.68568602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.56635248
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96567694 eV

  energy without entropy =    -1008.96567694  energy(sigma->0) =    -1008.96567694


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5087: real time      0.5099
    SETDIJ:  cpu time      1.9118: real time      1.9163
    TRIAL :  cpu time      1.9117: real time      1.9165
    CORREC:  cpu time      3.3010: real time      3.3090
    CHARGE:  cpu time      0.1549: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.7893: real time      7.8083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3761257E-04  (-0.1556840E-04)
 number of electron     771.0000089 magnetization       1.0000000
 augmentation part      164.3595840 magnetization       0.0527292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.75747753
  Ewald energy   TEWEN  =     -3842.80849271
  -Hartree energ DENC   =    -65599.66425350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29153078
  PAW double counting   =     84533.94141473   -91968.37356581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.38666717
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96571455 eV

  energy without entropy =    -1008.96571455  energy(sigma->0) =    -1008.96571455


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4805: real time      0.4816
    SETDIJ:  cpu time      1.9260: real time      1.9305
    TRIAL :  cpu time      1.9938: real time      1.9987
    CORREC:  cpu time      3.3103: real time      3.3185
    CHARGE:  cpu time      0.1563: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.8682: real time      7.8875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1398238E-04  (-0.1404054E-05)
 number of electron     771.0000089 magnetization       1.0000000
 augmentation part      164.3598509 magnetization       0.0527478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.75747753
  Ewald energy   TEWEN  =     -3842.80849271
  -Hartree energ DENC   =    -65599.82204103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29791859
  PAW double counting   =     84534.10011877   -91968.61431280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.15323849
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96572853 eV

  energy without entropy =    -1008.96572853  energy(sigma->0) =    -1008.96572853


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4736: real time      0.4748
    SETDIJ:  cpu time      1.9015: real time      1.9060
    TRIAL :  cpu time      2.0437: real time      2.0487
    CORREC:  cpu time      3.4254: real time      3.4338
    EDDIAG:  cpu time      0.5165: real time      0.5177
    CHARGE:  cpu time      0.1554: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      8.5174: real time      8.5381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5602778E-06  (-0.9256023E-06)
 number of electron     771.0000089 magnetization       1.0000000
 augmentation part      164.3600174 magnetization       0.0527573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.75747753
  Ewald energy   TEWEN  =     -3842.80849271
  -Hartree energ DENC   =    -65599.83093258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29888907
  PAW double counting   =     84534.05298969   -91968.57102154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.14148017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96572909 eV

  energy without entropy =    -1008.96572909  energy(sigma->0) =    -1008.96572909


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


  average scaling for gradient   0.6643


 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 -85.9007       2 -53.9257       3 -54.2155       4 -54.2342       5 -53.7837
       6 -51.7318       7 -51.9420       8 -52.4195       9 -51.7301      10-106.0332
      11-105.9131      12-105.5081      13-105.8852      14-105.4037      15-106.0387
      16-104.8047      17-106.0240      18-105.3644      19-105.6749      20-105.8199
      21-105.3583      22-104.8017      23-105.6359      24 -84.9083      25 -85.5403
      26 -85.2316      27 -86.0703      28 -85.4329      29 -85.2461      30 -85.0416
      31 -85.2914      32 -86.1409      33 -85.5309      34 -84.9071      35 -85.1925
      36 -85.0822      37 -85.4378      38-125.3240      39-125.5323      40-126.2585
      41-123.5529      42-125.5552      43-126.8443      44-125.2952      45-125.5886
      46-125.3110      47-125.5337      48-125.4005      49-123.9627      50-124.2712
      51-126.8821      52-123.5085      53-125.5825      54-125.2662      55-126.2023
      56-125.0726      57-125.6088      58-125.3778      59-123.4767      60-125.4821
      61-126.7595      62-124.1335      63-126.2393      64-125.3421      65-123.4680
      66-126.2807      67-123.8147      68-125.4128      69-125.3481      70-126.7934
      71-125.4292      72-125.0652      73-125.6166      74-125.0640      75-125.5877
      76-125.3475      77-125.0813      78-126.0618      79-125.9373      80-125.0812
      81-125.6760      82-125.6626      83-125.3122      84-125.0597      85-125.5537
      86-125.1201      87-125.3121      88-125.0540      89-125.3153      90-125.2961
      91-125.1157      92-125.3185      93-126.6309      94-125.1928      95-124.8518
      96-125.9311      97-125.4738      98-125.3493      99-123.6915     100-126.2151
     101-123.6888     102-126.3072     103-123.7960     104-125.3704     105-125.2974
     106-126.6308     107-125.9823     108-125.4488     109-125.1427
 
 
 
 E-fermi :   1.7164     XC(G=0):  -6.4949     alpha+bet : -5.9025

 Fermi energy:         1.7164346526

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1802      1.00000
      2    -140.1663      1.00000
      3    -139.8704      1.00000
      4    -139.7302      1.00000
      5    -138.3541      1.00000
      6    -137.8771      1.00000
      7    -137.6652      1.00000
      8    -137.6643      1.00000
      9    -113.2875      1.00000
     10    -106.8627      1.00000
     11    -106.8575      1.00000
     12    -106.8489      1.00000
     13    -106.7357      1.00000
     14    -106.7097      1.00000
     15    -106.6441      1.00000
     16    -106.4982      1.00000
     17    -106.4603      1.00000
     18    -106.3317      1.00000
     19    -106.2261      1.00000
     20    -106.1874      1.00000
     21    -106.1816      1.00000
     22    -105.6286      1.00000
     23    -105.6255      1.00000
     24     -94.4333      1.00000
     25     -94.4158      1.00000
     26     -94.4135      1.00000
     27     -94.3972      1.00000
     28     -94.3490      1.00000
     29     -94.3338      1.00000
     30     -94.1106      1.00000
     31     -94.1006      1.00000
     32     -94.0572      1.00000
     33     -93.9697      1.00000
     34     -93.9586      1.00000
     35     -93.9114      1.00000
     36     -92.5955      1.00000
     37     -92.5701      1.00000
     38     -92.5473      1.00000
     39     -92.1261      1.00000
     40     -92.0829      1.00000
     41     -92.0685      1.00000
     42     -91.9264      1.00000
     43     -91.9246      1.00000
     44     -91.8633      1.00000
     45     -91.8625      1.00000
     46     -91.8531      1.00000
     47     -91.8525      1.00000
     48     -69.2603      1.00000
     49     -69.1877      1.00000
     50     -69.1360      1.00000
     51     -66.6044      1.00000
     52     -66.5973      1.00000
     53     -66.5948      1.00000
     54     -66.5902      1.00000
     55     -66.5854      1.00000
     56     -66.5825      1.00000
     57     -66.5809      1.00000
     58     -66.5765      1.00000
     59     -66.5563      1.00000
     60     -66.4770      1.00000
     61     -66.4691      1.00000
     62     -66.4515      1.00000
     63     -66.4488      1.00000
     64     -66.4411      1.00000
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    520       9.4518      0.00000
 Fermi energy:         1.7164346526

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1801      1.00000
      2    -140.1663      1.00000
      3    -139.8703      1.00000
      4    -139.7303      1.00000
      5    -138.3533      1.00000
      6    -137.8770      1.00000
      7    -137.6653      1.00000
      8    -137.6642      1.00000
      9    -113.1521      1.00000
     10    -106.8627      1.00000
     11    -106.8574      1.00000
     12    -106.8484      1.00000
     13    -106.7357      1.00000
     14    -106.7097      1.00000
     15    -106.6440      1.00000
     16    -106.4982      1.00000
     17    -106.4603      1.00000
     18    -106.3317      1.00000
     19    -106.2261      1.00000
     20    -106.1874      1.00000
     21    -106.1816      1.00000
     22    -105.6286      1.00000
     23    -105.6255      1.00000
     24     -94.4333      1.00000
     25     -94.4158      1.00000
     26     -94.4135      1.00000
     27     -94.3972      1.00000
     28     -94.3490      1.00000
     29     -94.3338      1.00000
     30     -94.1106      1.00000
     31     -94.1007      1.00000
     32     -94.0571      1.00000
     33     -93.9696      1.00000
     34     -93.9585      1.00000
     35     -93.9114      1.00000
     36     -92.5953      1.00000
     37     -92.5704      1.00000
     38     -92.5469      1.00000
     39     -92.1261      1.00000
     40     -92.0829      1.00000
     41     -92.0686      1.00000
     42     -91.9264      1.00000
     43     -91.9246      1.00000
     44     -91.8632      1.00000
     45     -91.8625      1.00000
     46     -91.8530      1.00000
     47     -91.8525      1.00000
     48     -69.0925      1.00000
     49     -69.0484      1.00000
     50     -69.0044      1.00000
     51     -66.6043      1.00000
     52     -66.5973      1.00000
     53     -66.5942      1.00000
     54     -66.5902      1.00000
     55     -66.5854      1.00000
     56     -66.5818      1.00000
     57     -66.5809      1.00000
     58     -66.5765      1.00000
     59     -66.5553      1.00000
     60     -66.4770      1.00000
     61     -66.4690      1.00000
     62     -66.4515      1.00000
     63     -66.4488      1.00000
     64     -66.4411      1.00000
     65     -66.4219      1.00000
     66     -66.3997      1.00000
     67     -66.3728      1.00000
     68     -66.3446      1.00000
     69     -66.2539      1.00000
     70     -66.2287      1.00000
     71     -66.2113      1.00000
     72     -66.2008      1.00000
     73     -66.1972      1.00000
     74     -66.1533      1.00000
     75     -66.0878      1.00000
     76     -66.0674      1.00000
     77     -66.0261      1.00000
     78     -65.9830      1.00000
     79     -65.9639      1.00000
     80     -65.9434      1.00000
     81     -65.9383      1.00000
     82     -65.9218      1.00000
     83     -65.9182      1.00000
     84     -65.9154      1.00000
     85     -65.8831      1.00000
     86     -65.8764      1.00000
     87     -65.3993      1.00000
     88     -65.3974      1.00000
     89     -65.3596      1.00000
     90     -65.3530      1.00000
     91     -65.3110      1.00000
     92     -65.3098      1.00000
     93     -25.6775      1.00000
     94     -25.3618      1.00000
     95     -24.9659      1.00000
     96     -24.9578      1.00000
     97     -24.9393      1.00000
     98     -24.8910      1.00000
     99     -24.6880      1.00000
    100     -24.6379      1.00000
    101     -24.5460      1.00000
    102     -24.4891      1.00000
    103     -24.3408      1.00000
    104     -24.3153      1.00000
    105     -24.2022      1.00000
    106     -24.1787      1.00000
    107     -23.9219      1.00000
    108     -23.3541      1.00000
    109     -23.3096      1.00000
    110     -23.1717      1.00000
    111     -23.1140      1.00000
    112     -22.9528      1.00000
    113     -22.8847      1.00000
    114     -22.8599      1.00000
    115     -22.7225      1.00000
    116     -22.6526      1.00000
    117     -22.5874      1.00000
    118     -22.5432      1.00000
    119     -22.5020      1.00000
    120     -22.4301      1.00000
    121     -22.3890      1.00000
    122     -22.3456      1.00000
    123     -22.2800      1.00000
    124     -22.2572      1.00000
    125     -22.2545      1.00000
    126     -22.2376      1.00000
    127     -22.2306      1.00000
    128     -22.1832      1.00000
    129     -22.1589      1.00000
    130     -22.1246      1.00000
    131     -22.0313      1.00000
    132     -21.9997      1.00000
    133     -21.9907      1.00000
    134     -21.9853      1.00000
    135     -21.9775      1.00000
    136     -21.9733      1.00000
    137     -21.9587      1.00000
    138     -21.9449      1.00000
    139     -21.9130      1.00000
    140     -21.9059      1.00000
    141     -21.8912      1.00000
    142     -21.8656      1.00000
    143     -21.8479      1.00000
    144     -21.8169      1.00000
    145     -21.8134      1.00000
    146     -21.7671      1.00000
    147     -21.7617      1.00000
    148     -21.7459      1.00000
    149     -21.7270      1.00000
    150     -21.7058      1.00000
    151     -21.6751      1.00000
    152     -21.6632      1.00000
    153     -21.2643      1.00000
    154     -20.7407      1.00000
    155     -20.6091      1.00000
    156     -20.5549      1.00000
    157     -20.4469      1.00000
    158     -20.3604      1.00000
    159     -20.0401      1.00000
    160     -19.9876      1.00000
    161     -19.8184      1.00000
    162     -19.7642      1.00000
    163     -19.7151      1.00000
    164     -19.5514      1.00000
    165     -14.1119      1.00000
    166     -13.2834      1.00000
    167     -13.2471      1.00000
    168     -13.1544      1.00000
    169     -13.0315      1.00000
    170     -12.6060      1.00000
    171     -12.1874      1.00000
    172     -12.1333      1.00000
    173     -12.0828      1.00000
    174     -12.0275      1.00000
    175     -11.8227      1.00000
    176     -11.8091      1.00000
    177     -11.7764      1.00000
    178     -11.5193      1.00000
    179     -11.4000      1.00000
    180     -10.8368      1.00000
    181     -10.8213      1.00000
    182     -10.7817      1.00000
    183     -10.7055      1.00000
    184     -10.4848      1.00000
    185     -10.3108      1.00000
    186     -10.2585      1.00000
    187     -10.2193      1.00000
    188     -10.1575      1.00000
    189     -10.0341      1.00000
    190      -9.9994      1.00000
    191      -9.9583      1.00000
    192      -9.8701      1.00000
    193      -9.7872      1.00000
    194      -9.7745      1.00000
    195      -9.7084      1.00000
    196      -9.5724      1.00000
    197      -9.5399      1.00000
    198      -9.5131      1.00000
    199      -9.4093      1.00000
    200      -9.3657      1.00000
    201      -9.3262      1.00000
    202      -9.2607      1.00000
    203      -9.1626      1.00000
    204      -9.1437      1.00000
    205      -9.0795      1.00000
    206      -9.0404      1.00000
    207      -9.0033      1.00000
    208      -8.9213      1.00000
    209      -8.9136      1.00000
    210      -8.8871      1.00000
    211      -8.8515      1.00000
    212      -8.8461      1.00000
    213      -8.8326      1.00000
    214      -8.7952      1.00000
    215      -8.7278      1.00000
    216      -8.6707      1.00000
    217      -8.5896      1.00000
    218      -8.5456      1.00000
    219      -8.5108      1.00000
    220      -8.4620      1.00000
    221      -8.4385      1.00000
    222      -8.4100      1.00000
    223      -8.2887      1.00000
    224      -8.2288      1.00000
    225      -7.9665      1.00000
    226      -7.9439      1.00000
    227      -7.6108      1.00000
    228      -7.5886      1.00000
    229      -7.4212      1.00000
    230      -7.3744      1.00000
    231      -7.3644      1.00000
    232      -7.3126      1.00000
    233      -7.1525      1.00000
    234      -7.1359      1.00000
    235      -7.0690      1.00000
    236      -7.0368      1.00000
    237      -7.0035      1.00000
    238      -6.9568      1.00000
    239      -6.8487      1.00000
    240      -6.8196      1.00000
    241      -6.7624      1.00000
    242      -6.7148      1.00000
    243      -6.6657      1.00000
    244      -6.6335      1.00000
    245      -6.6113      1.00000
    246      -6.5715      1.00000
    247      -6.5525      1.00000
    248      -6.5328      1.00000
    249      -6.5161      1.00000
    250      -6.4915      1.00000
    251      -6.4842      1.00000
    252      -6.4684      1.00000
    253      -6.4276      1.00000
    254      -6.4029      1.00000
    255      -6.3849      1.00000
    256      -6.3694      1.00000
    257      -6.3661      1.00000
    258      -6.3150      1.00000
    259      -6.2914      1.00000
    260      -6.2862      1.00000
    261      -6.2587      1.00000
    262      -6.1812      1.00000
    263      -6.1465      1.00000
    264      -6.1019      1.00000
    265      -6.0849      1.00000
    266      -5.9765      1.00000
    267      -5.9273      1.00000
    268      -5.8920      1.00000
    269      -5.8695      1.00000
    270      -5.8545      1.00000
    271      -5.8498      1.00000
    272      -5.8288      1.00000
    273      -5.8060      1.00000
    274      -5.7921      1.00000
    275      -5.7485      1.00000
    276      -5.7153      1.00000
    277      -5.7047      1.00000
    278      -5.5854      1.00000
    279      -5.5241      1.00000
    280      -5.4921      1.00000
    281      -5.4718      1.00000
    282      -5.4528      1.00000
    283      -5.4362      1.00000
    284      -5.4114      1.00000
    285      -5.3983      1.00000
    286      -5.3601      1.00000
    287      -5.3554      1.00000
    288      -5.3403      1.00000
    289      -5.3300      1.00000
    290      -5.2961      1.00000
    291      -5.2791      1.00000
    292      -5.2571      1.00000
    293      -5.2413      1.00000
    294      -5.1940      1.00000
    295      -5.1611      1.00000
    296      -5.1543      1.00000
    297      -5.1443      1.00000
    298      -5.1291      1.00000
    299      -5.1188      1.00000
    300      -5.1142      1.00000
    301      -5.1016      1.00000
    302      -5.0888      1.00000
    303      -5.0717      1.00000
    304      -5.0428      1.00000
    305      -5.0214      1.00000
    306      -5.0070      1.00000
    307      -4.9675      1.00000
    308      -4.9616      1.00000
    309      -4.9187      1.00000
    310      -4.8756      1.00000
    311      -4.8647      1.00000
    312      -4.7893      1.00000
    313      -4.7712      1.00000
    314      -4.7121      1.00000
    315      -4.6692      1.00000
    316      -4.6472      1.00000
    317      -4.6258      1.00000
    318      -4.5863      1.00000
    319      -4.5401      1.00000
    320      -4.5201      1.00000
    321      -4.5060      1.00000
    322      -4.4804      1.00000
    323      -4.3998      1.00000
    324      -4.3511      1.00000
    325      -4.3443      1.00000
    326      -4.3026      1.00000
    327      -4.2983      1.00000
    328      -4.2820      1.00000
    329      -4.2255      1.00000
    330      -4.2153      1.00000
    331      -4.1883      1.00000
    332      -4.1695      1.00000
    333      -4.1299      1.00000
    334      -4.1052      1.00000
    335      -4.0861      1.00000
    336      -4.0631      1.00000
    337      -4.0498      1.00000
    338      -4.0385      1.00000
    339      -4.0273      1.00000
    340      -4.0102      1.00000
    341      -4.0017      1.00000
    342      -3.9541      1.00000
    343      -3.9260      1.00000
    344      -3.9085      1.00000
    345      -3.8786      1.00000
    346      -3.8559      1.00000
    347      -3.8509      1.00000
    348      -3.8270      1.00000
    349      -3.8072      1.00000
    350      -3.7998      1.00000
    351      -3.7852      1.00000
    352      -3.7413      1.00000
    353      -3.6755      1.00000
    354      -3.6587      1.00000
    355      -3.6255      1.00000
    356      -3.6016      1.00000
    357      -3.5606      1.00000
    358      -3.5401      1.00000
    359      -3.5105      1.00000
    360      -3.4918      1.00000
    361      -3.4545      1.00000
    362      -3.4054      1.00000
    363      -3.3799      1.00000
    364      -3.3723      1.00000
    365      -3.3710      1.00000
    366      -3.3222      1.00000
    367      -3.3043      1.00000
    368      -3.2573      1.00000
    369      -3.2408      1.00000
    370      -3.1946      1.00000
    371      -3.0199      1.00000
    372      -2.9302      1.00000
    373      -2.8696      1.00000
    374      -2.7709      1.00000
    375      -2.6669      1.00000
    376      -2.6292      1.00000
    377      -2.5982      1.00000
    378      -2.5338      1.00000
    379      -2.2140      1.00000
    380      -2.1361      1.00000
    381       0.3352      1.00000
    382       0.3809      1.00000
    383       0.3899      1.00000
    384       0.4357      1.00000
    385       0.6377      1.00000
    386       2.7025      0.00000
    387       3.4470      0.00000
    388       4.0379      0.00000
    389       4.1432      0.00000
    390       4.5550      0.00000
    391       4.6355      0.00000
    392       4.7047      0.00000
    393       4.7492      0.00000
    394       4.8837      0.00000
    395       5.0948      0.00000
    396       5.1716      0.00000
    397       5.2552      0.00000
    398       5.2826      0.00000
    399       5.3337      0.00000
    400       5.4101      0.00000
    401       5.4787      0.00000
    402       5.4951      0.00000
    403       5.5631      0.00000
    404       5.5836      0.00000
    405       5.6291      0.00000
    406       5.6982      0.00000
    407       5.9470      0.00000
    408       6.0306      0.00000
    409       6.1033      0.00000
    410       6.1696      0.00000
    411       6.1822      0.00000
    412       6.2301      0.00000
    413       6.2771      0.00000
    414       6.3203      0.00000
    415       6.3694      0.00000
    416       6.4183      0.00000
    417       6.4713      0.00000
    418       6.4775      0.00000
    419       6.5405      0.00000
    420       6.5614      0.00000
    421       6.5896      0.00000
    422       6.6044      0.00000
    423       6.6672      0.00000
    424       6.7048      0.00000
    425       6.7576      0.00000
    426       6.7742      0.00000
    427       6.7971      0.00000
    428       6.8273      0.00000
    429       6.8366      0.00000
    430       6.8642      0.00000
    431       6.8926      0.00000
    432       6.9221      0.00000
    433       6.9268      0.00000
    434       6.9361      0.00000
    435       6.9635      0.00000
    436       6.9825      0.00000
    437       7.0040      0.00000
    438       7.0366      0.00000
    439       7.0706      0.00000
    440       7.0962      0.00000
    441       7.1326      0.00000
    442       7.1536      0.00000
    443       7.1911      0.00000
    444       7.2122      0.00000
    445       7.2735      0.00000
    446       7.2804      0.00000
    447       7.3063      0.00000
    448       7.3524      0.00000
    449       7.3544      0.00000
    450       7.3804      0.00000
    451       7.4071      0.00000
    452       7.4383      0.00000
    453       7.4884      0.00000
    454       7.5008      0.00000
    455       7.5206      0.00000
    456       7.5419      0.00000
    457       7.5876      0.00000
    458       7.6230      0.00000
    459       7.6303      0.00000
    460       7.6385      0.00000
    461       7.6638      0.00000
    462       7.7128      0.00000
    463       7.7209      0.00000
    464       7.7340      0.00000
    465       7.7831      0.00000
    466       7.7893      0.00000
    467       7.8328      0.00000
    468       7.8417      0.00000
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    470       7.9296      0.00000
    471       7.9437      0.00000
    472       7.9553      0.00000
    473       7.9957      0.00000
    474       8.0312      0.00000
    475       8.0603      0.00000
    476       8.0942      0.00000
    477       8.1026      0.00000
    478       8.1268      0.00000
    479       8.1507      0.00000
    480       8.2092      0.00000
    481       8.2473      0.00000
    482       8.2629      0.00000
    483       8.2651      0.00000
    484       8.2918      0.00000
    485       8.3522      0.00000
    486       8.3933      0.00000
    487       8.4027      0.00000
    488       8.4341      0.00000
    489       8.4785      0.00000
    490       8.5368      0.00000
    491       8.5565      0.00000
    492       8.5891      0.00000
    493       8.6033      0.00000
    494       8.6535      0.00000
    495       8.6643      0.00000
    496       8.7251      0.00000
    497       8.7370      0.00000
    498       8.7496      0.00000
    499       8.7694      0.00000
    500       8.8238      0.00000
    501       8.8331      0.00000
    502       8.8677      0.00000
    503       8.8840      0.00000
    504       8.8977      0.00000
    505       8.9191      0.00000
    506       8.9480      0.00000
    507       8.9838      0.00000
    508       9.0025      0.00000
    509       9.0297      0.00000
    510       9.1267      0.00000
    511       9.1465      0.00000
    512       9.2028      0.00000
    513       9.2382      0.00000
    514       9.2520      0.00000
    515       9.2646      0.00000
    516       9.2795      0.00000
    517       9.3317      0.00000
    518       9.3588      0.00000
    519       9.4123      0.00000
    520       9.4591      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
-79.955  15.924 -16.221  -0.014   0.013  -0.002  -0.013   0.011
 15.924   3.732  -6.564   0.009  -0.001  -0.006   0.009  -0.001
-16.221  -6.564  15.483  -0.011   0.003   0.008  -0.003   0.003
 -0.014   0.009  -0.011 -72.768  -0.012  -0.004 -63.450  -0.010
  0.013  -0.001   0.003  -0.012 -72.801  -0.009  -0.010 -63.480
 -0.002  -0.006   0.008  -0.004  -0.009 -72.776  -0.004  -0.007
 -0.013   0.009  -0.003 -63.450  -0.010  -0.004 -55.379  -0.008
  0.011  -0.001   0.003  -0.010 -63.480  -0.007  -0.008 -55.406
 -0.002  -0.006   0.005  -0.004  -0.007 -63.457  -0.004  -0.006
 -0.038  -0.013   0.047   8.853  -0.006  -0.001   5.240  -0.005
  0.004  -0.003   0.007  -0.006   8.847  -0.007  -0.005   5.241
  0.022   0.013  -0.029  -0.001  -0.007   8.852   0.007  -0.007
 -0.009  -0.002  -0.044   0.003   0.001  -0.020   0.000   0.001
 -0.013   0.002  -0.003   0.009  -0.019   0.001   0.007  -0.017
 -0.021  -0.000  -0.025   0.011   0.012   0.000   0.008   0.010
 -0.010   0.003  -0.004   0.001   0.005   0.008   0.001   0.005
 -0.004   0.001   0.012   0.018  -0.000   0.001   0.017  -0.000
 -0.020  -0.011   0.081  -0.017  -0.000   0.037  -0.014  -0.000
  0.011  -0.002   0.003  -0.006   0.016  -0.000  -0.005   0.017
  0.000  -0.007   0.049  -0.018  -0.007   0.014  -0.016  -0.006
  0.011  -0.002  -0.003  -0.000   0.000  -0.006  -0.000  -0.002
  0.010   0.002  -0.023  -0.010  -0.000  -0.007  -0.013  -0.000
  0.032   0.035  -0.013   0.032  -0.000  -0.051   0.031  -0.000
 -0.009   0.001  -0.002   0.003  -0.017  -0.000   0.002  -0.015
  0.013   0.022  -0.010   0.025   0.002  -0.028   0.024   0.001
 -0.012  -0.001  -0.001  -0.000   0.001   0.003  -0.000  -0.000
 -0.011  -0.009   0.002   0.009   0.000   0.017   0.007   0.001
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.005  -0.000
  0.000   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.008   0.001  -0.022  -0.002   0.000  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.000   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.010   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.012  -0.000   0.033   0.001  -0.021   0.026   0.001
 -0.001  -0.001   0.000   0.004   0.017   0.005   0.003   0.017
  0.004   0.006   0.001   0.001   0.006   0.017   0.004   0.005
 -0.002  -0.001   0.000  -0.002   0.023  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.003  -0.008   0.013   0.002
  0.001   0.001   0.000  -0.003  -0.001   0.000  -0.002  -0.002
 -0.001  -0.004  -0.002  -0.006  -0.001  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.923  15.885 -16.219  -0.000   0.013  -0.021   0.001   0.011
 15.885   3.754  -6.500   0.000  -0.001   0.005  -0.000  -0.001
-16.219  -6.500  15.864   0.028   0.002  -0.035   0.016   0.003
 -0.000   0.000   0.028 -72.667  -0.004   0.015 -63.367  -0.003
  0.013  -0.001   0.002  -0.004 -72.691  -0.002  -0.003 -63.396
 -0.021   0.005  -0.035   0.015  -0.002 -72.686   0.002  -0.002
  0.001  -0.000   0.016 -63.367  -0.003   0.002 -55.308  -0.003
  0.011  -0.001   0.003  -0.003 -63.396  -0.002  -0.003 -55.338
 -0.019   0.006  -0.020   0.002  -0.002 -63.378  -0.006  -0.002
  0.007   0.002  -0.034   8.872   0.000   0.110   5.259   0.000
  0.003  -0.003   0.010   0.000   8.943   0.001   0.000   5.341
 -0.030  -0.005   0.048   0.110   0.001   8.812   0.121   0.000
  0.008  -0.057   0.067  -0.013   0.000   0.000  -0.009   0.000
 -0.004  -0.000   0.001   0.009  -0.021   0.000   0.008  -0.020
 -0.014  -0.031   0.037   0.002   0.011   0.013   0.003   0.010
 -0.002  -0.000   0.002   0.000   0.007   0.008   0.000   0.010
 -0.008   0.015  -0.017   0.024  -0.000  -0.003   0.024  -0.000
 -0.092   0.029   0.125   0.015   0.001  -0.000   0.013   0.000
  0.002  -0.000   0.000  -0.006   0.012   0.001  -0.005   0.009
 -0.039   0.015   0.074  -0.001  -0.005  -0.009  -0.001  -0.004
  0.002   0.000  -0.003   0.001   0.004  -0.007   0.000   0.005
  0.030  -0.008  -0.035  -0.013  -0.000   0.006  -0.009  -0.000
  0.168   0.071  -0.035  -0.041  -0.001   0.029  -0.039  -0.001
 -0.000   0.001   0.000   0.002   0.016  -0.001   0.001   0.017
  0.088   0.043  -0.023  -0.015  -0.001   0.022  -0.015  -0.003
 -0.001  -0.000  -0.000  -0.001  -0.033   0.003  -0.001  -0.034
 -0.047  -0.018   0.008  -0.014   0.001  -0.030  -0.016   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.000
  0.001   0.000  -0.002   0.000  -0.018  -0.000   0.000  -0.013
 -0.002  -0.001  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.001  -0.017   0.001   0.001  -0.012
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.014  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.001   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.023  -0.000
 -0.008   0.002  -0.008  -0.060  -0.002   0.084  -0.061  -0.002
 -0.001  -0.001  -0.000   0.000   0.007   0.000  -0.000   0.019
  0.004  -0.002   0.003   0.044   0.003  -0.042   0.048   0.003
 -0.002  -0.002  -0.000  -0.002   0.016  -0.003  -0.002   0.023
 -0.010  -0.002  -0.006  -0.042   0.000   0.061  -0.044   0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.002   0.003  -0.002  -0.037   0.002   0.037  -0.049   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.121  -0.001   0.114   0.014  -0.016  -0.122  -0.016   0.017   0.005   0.000  -0.002   0.259   0.005   0.163  -0.004
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.114  -0.002   2.352  -0.009  -0.401  -0.391   0.010   0.428   0.012  -0.000  -0.011  -0.053   0.012  -0.036   0.003
 -0.000   0.014   0.000  -0.009   2.029   0.013   0.010  -0.048  -0.013  -0.000   0.003   0.000   0.013  -0.015   0.034   0.075
 -0.001  -0.016   0.002  -0.401   0.013   2.540   0.428  -0.013  -0.593  -0.011   0.000   0.016   0.110   0.005   0.073   0.003
 -0.000  -0.122   0.002  -0.391   0.010   0.428   0.438  -0.011  -0.457  -0.011   0.000   0.012   0.058  -0.013   0.039  -0.004
  0.000  -0.016  -0.000   0.010  -0.048  -0.013  -0.011   0.074   0.014   0.000  -0.002  -0.000  -0.014   0.017  -0.037  -0.082
  0.001   0.017  -0.002   0.428  -0.013  -0.593  -0.457   0.014   0.653   0.012  -0.000  -0.017  -0.120  -0.005  -0.079  -0.004
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.011   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.016   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002   0.000
  0.001   0.259  -0.000  -0.053   0.013   0.110   0.058  -0.014  -0.120  -0.002   0.000   0.003   1.912  -0.003  -0.053  -0.005
  0.000   0.005   0.000   0.012  -0.015   0.005  -0.013   0.017  -0.005   0.000  -0.001   0.000  -0.003   2.004  -0.000  -0.002
  0.000   0.163  -0.000  -0.036   0.034   0.073   0.039  -0.037  -0.079  -0.001   0.001   0.002  -0.053  -0.000   1.967  -0.005
 -0.000  -0.004   0.000   0.003   0.075   0.003  -0.004  -0.082  -0.004   0.000   0.003   0.000  -0.005  -0.002  -0.005   1.998
 -0.000  -0.065   0.000   0.036  -0.008  -0.024  -0.040   0.009   0.026   0.002  -0.000  -0.000   0.022  -0.000   0.012  -0.000
  0.001  -0.019  -0.000   0.041  -0.001  -0.050  -0.045   0.001   0.055   0.001  -0.000  -0.001  -0.008   0.000   0.002   0.001
 -0.000   0.000  -0.000   0.001  -0.003  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.011  -0.000   0.001
  0.001  -0.011  -0.000   0.022   0.000  -0.030  -0.024  -0.000   0.033   0.001   0.000  -0.001   0.002  -0.000  -0.007   0.001
 -0.000   0.003  -0.000   0.000   0.004   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.006   0.001   0.021   0.007  -0.001  -0.023  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.007  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003  -0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.000  -0.019   0.000   0.031   0.017  -0.001  -0.025  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.000   0.001  -0.003  -0.001  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.013  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.002   0.005   0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.002  -0.003   0.002
 -0.001  -0.000   0.000  -0.013  -0.000   0.019   0.011  -0.000  -0.016  -0.000   0.000   0.000  -0.001  -0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.000   0.001   0.000  -0.016   0.000   0.005   0.010  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.639  -0.001   0.319  -0.013  -0.322  -0.348   0.014   0.351   0.010  -0.000  -0.010  -0.242  -0.006  -0.137  -0.010
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.319  -0.001   0.142  -0.003  -0.135  -0.156   0.003   0.154   0.004  -0.000  -0.004  -0.113  -0.002  -0.064  -0.004
 -0.000  -0.013   0.000  -0.003   0.007   0.004   0.003  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.044  -0.005  -0.037
 -0.001  -0.322   0.001  -0.135   0.004   0.151   0.154  -0.004  -0.170  -0.004   0.000   0.004   0.124   0.002   0.073   0.001
 -0.000  -0.348   0.001  -0.156   0.003   0.154   0.172  -0.004  -0.176  -0.005   0.000   0.005   0.123   0.003   0.070   0.005
  0.000   0.014  -0.000   0.003  -0.004  -0.004  -0.004   0.000   0.004   0.000   0.000  -0.000   0.002  -0.048   0.006   0.040
  0.001   0.351  -0.001   0.154  -0.004  -0.170  -0.176   0.004   0.191   0.005  -0.000  -0.006  -0.136  -0.002  -0.079  -0.001
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.242   0.002  -0.113  -0.002   0.124   0.123   0.002  -0.136  -0.004  -0.000   0.005   0.073   0.002   0.045   0.003
 -0.000  -0.006   0.000  -0.002   0.044   0.002   0.003  -0.048  -0.002  -0.000   0.002   0.000   0.002  -0.004   0.001   0.000
 -0.000  -0.137   0.001  -0.064  -0.005   0.073   0.070   0.006  -0.079  -0.002  -0.000   0.003   0.045   0.001   0.023   0.002
 -0.000  -0.010   0.000  -0.004  -0.037   0.001   0.005   0.040  -0.001  -0.000  -0.002   0.000   0.003   0.000   0.002  -0.003
  0.000   0.062  -0.000  -0.024  -0.001  -0.067   0.026   0.001   0.073  -0.001  -0.000  -0.003  -0.018  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.008  -0.008   0.000   0.009   0.000  -0.000  -0.000  -0.002  -0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004   0.000  -0.005  -0.004   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.004  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.001  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.003   0.000  -0.005  -0.000
  0.000  -0.000  -0.000   0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002   0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.000   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      0.0046: real time      0.0046
    FORNL :  cpu time      0.2676: real time      0.2682
    STRESS:  cpu time      2.8748: real time      2.8816
    FORCOR:  cpu time      0.5037: real time      0.5049
    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   960.75748   960.75748   960.75748
  Ewald    -227.41870 -1811.13222 -1804.59300   944.37956  1071.10469   797.91271
  Hartree 22859.99677 21376.50339 21363.34270   949.30297   990.23602   715.95825
  E(xc)   -4580.79369 -4580.86652 -4580.16300     0.31095    -0.22985     0.25015
  Local  -37981.80721-34920.01880-34919.52274 -1902.28063 -2056.38697 -1512.11902
  n-local   424.32906   430.38628   417.99614    -1.70744    10.03319     2.36212
  augment  3760.02276  3761.27845  3763.43045     2.40805    -0.56198     0.41666
  Kinetic 14784.31906 14782.64971 14798.02828     7.50459   -14.16937    -4.83765
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.59448    -0.44222    -0.72368    -0.08196     0.02572    -0.05678
  in kB      -0.39977    -0.29738    -0.48665    -0.05512     0.01730    -0.03819
  external pressure =       -0.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2382.53
      direct lattice vectors                 reciprocal lattice vectors
    13.704689621  0.063587969  0.033443223     0.072774308  0.041908034 -0.000423157
    -6.801781279 11.811894855  0.043401520    -0.000390658  0.084437151 -0.000458812
     0.039317155  0.079946027 14.679337151    -0.000164643 -0.000345127  0.068125288

  length of vectors
    13.704877945 13.630369486 14.679607502     0.083979535  0.084439301  0.068126361


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.595E+03 -.444E+03   0.106E+04 -.601E+03 0.444E+03   -.314E+01 0.624E+01 0.106E+00
   -.987E+02 0.194E+03 -.255E+03   0.101E+03 -.189E+03 0.255E+03   -.252E+01 -.475E+01 -.326E+00
   -.252E+03 0.178E+03 -.993E+02   0.257E+03 -.170E+03 0.101E+03   -.517E+01 -.819E+01 -.221E+01
   0.247E+03 -.164E+03 0.152E+03   -.252E+03 0.156E+03 -.154E+03   0.531E+01 0.814E+01 0.214E+01
   0.210E+03 -.144E+03 0.234E+03   -.213E+03 0.138E+03 -.234E+03   0.344E+01 0.566E+01 0.385E+00
   0.202E+03 -.162E+03 0.242E+03   -.205E+03 0.155E+03 -.241E+03   0.302E+01 0.760E+01 -.157E+01
   0.307E+03 -.890E+02 0.259E+03   -.310E+03 0.831E+02 -.257E+03   0.301E+01 0.586E+01 -.228E+01
   -.425E+02 -.311E+02 -.405E+03   0.441E+02 0.375E+02 0.407E+03   -.160E+01 -.642E+01 -.113E+01
   -.293E+03 0.165E+03 -.169E+03   0.295E+03 -.157E+03 0.168E+03   -.269E+01 -.779E+01 0.165E+01
   -.199E+03 -.129E+03 0.830E+02   0.198E+03 0.128E+03 -.822E+02   0.656E+00 0.156E+01 -.858E+00
   0.278E+03 -.457E+02 0.114E+03   -.277E+03 0.456E+02 -.113E+03   -.363E+00 0.106E+00 -.706E+00
   -.484E+02 0.115E+03 0.220E+02   0.454E+02 -.117E+03 -.246E+02   0.300E+01 0.241E+01 0.262E+01
   -.294E+03 0.348E+02 -.155E+03   0.294E+03 -.346E+02 0.154E+03   0.241E+00 -.288E+00 0.883E+00
   0.656E+02 -.189E+03 -.146E+03   -.616E+02 0.193E+03 0.150E+03   -.391E+01 -.349E+01 -.344E+01
   0.197E+03 0.124E+03 -.122E+03   -.196E+03 -.123E+03 0.121E+03   -.775E+00 -.150E+01 0.899E+00
   -.718E+02 0.284E+03 0.186E+03   0.659E+02 -.281E+03 -.190E+03   0.594E+01 -.215E+01 0.346E+01
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 -----------------------------------------------------------------------------------------------
   -.842E+01 0.380E+01 -.486E+01   0.114E-12 0.625E-12 -.139E-11   0.843E+01 -.409E+01 0.548E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.50123      6.55912      9.85445        -0.043045      0.013125      0.022599
      1.55353      5.23014     11.36046        -0.003448     -0.002663     -0.000927
      8.42887      1.29620      6.44319        -0.024219     -0.029727     -0.007560
     -1.49244     10.67755      8.28831         0.024027      0.033405      0.004822
      5.38995      6.71527      3.33128        -0.007636     -0.007607     -0.018354
     -2.99954      8.00677      8.17451         0.001331     -0.001760      0.004469
      3.74861      4.06933      3.39606         0.006254      0.008386      0.006183
      3.19374      7.88969     11.31183        -0.013671      0.004151     -0.013156
      9.94144      3.95658      6.56902         0.029001     -0.013722      0.027454
     -3.63835     11.87138     13.19111        -0.007787     -0.003301      0.001255
     -1.50485      2.76540     13.09121        -0.009650     -0.017748      0.003340
      5.38018      9.18664     13.22277         0.011030      0.002189      0.002226
      8.44180      9.18983      1.64967         0.012271      0.001825     -0.002817
      1.56561      2.76948      1.50140        -0.002611     -0.003189      0.000278
     10.57518      0.08439      1.54902         0.006442     -0.007020     -0.000570
     -1.49722      5.27858      8.22070         0.007048      0.010699      0.005443
      3.14962      7.86747      8.25077         0.006032     -0.005953     -0.005299
      9.96585      3.91680      3.40959        -0.002797     -0.006127     -0.006603
      5.28502      1.31952      3.42216         0.000322     -0.005065     -0.017981
      1.65656     10.64113     11.29055        -0.003829     -0.020154      0.016937
     -3.02731      8.03684     11.32308         0.003060      0.002373      0.002211
      8.43589      6.68639      6.52456         0.004413     -0.003401      0.004911
      3.79905      4.09990      6.44148        -0.003982      0.021213     -0.000376
     -1.50282      2.69519      1.60576         0.012202     -0.025076     -0.020844
     -1.42775     10.73468     11.41365         0.017125      0.019317     -0.037021
     -1.46326      5.30473     11.42652         0.042330     -0.011402     -0.008758
      5.36179      1.31744      6.51655         0.036495     -0.046407     -0.003754
      5.38368      9.16240      1.66787        -0.015856     -0.062164      0.004830
      5.39513      6.80219      6.42609        -0.018534      0.034725     -0.020320
     -3.68623     11.80377      1.58072         0.026327      0.020633     -0.012444
      1.54148      5.16883      8.27053        -0.038583      0.007249      0.030386
      1.57761     10.66420      8.21684        -0.005004     -0.015397     -0.022742
      8.36659      1.22406      3.31339         0.025404     -0.018805      0.026382
      8.44103      9.25883     13.13106        -0.021346      0.038208     -0.009497
      8.41207      6.65161      3.30459        -0.054424      0.021942     -0.034183
     10.63213      0.14914     13.15430        -0.007134      0.016879      0.013025
      1.55343      2.79174     13.04941        -0.008381      0.030234     -0.030282
     11.71913      1.32929      1.93119        -0.000921      0.011948      0.003787
     -1.87627      9.32587     11.72084        -0.006908     -0.011411      0.001551
      0.03521      5.50489     11.88983         0.004290     -0.011199     -0.009033
     -1.80077      6.95102      8.01091         0.001276     -0.004731      0.009099
      1.92434      6.63561      8.10519        -0.001935     -0.002077      0.003078
      6.86271      1.54722      6.86472         0.003743     -0.001214     -0.011001
      4.90947     10.88210     13.17709         0.015672     -0.015229      0.017421
      6.78898      9.49595      2.14942         0.006800      0.006469     -0.000955
     -4.78613     10.62826     12.81095        -0.000364     -0.019590     -0.001185
      8.82098      2.62840      2.99136         0.006300      0.005949     -0.010126
      5.02170      5.34302      6.61690        -0.002587     -0.022506      0.011022
      4.92982      2.97223      3.36730        -0.000879     -0.004375      0.006145
      2.01938      8.98174     11.25023        -0.016997      0.034857     -0.011564
      0.07907     10.41765      7.87468        -0.005488      0.006637      0.008148
      8.74682      5.01526      6.73856        -0.009233      0.015062     -0.008393
      0.14423      2.45970     12.57343         0.011579      0.005777      0.005467
      2.04636      1.07979      1.55612        -0.004399     -0.004239     -0.009358
      6.91909      6.46498      2.81848         0.013935      0.011086      0.023385
     11.32717      3.77725      2.34335        -0.010716      0.009258      0.009666
     -2.28781     11.77694     12.09608        -0.010994      0.001217      0.010824
     -2.05354      4.17974     12.25789        -0.005178      0.002225     -0.001795
     11.16888      4.20834      7.54396        -0.018418      0.003457     -0.017459
      4.34037      7.74448      6.99143        -0.015657     -0.011708      0.041557
      4.84941      0.26220      7.52659         0.005285     -0.011706     -0.006012
      4.30187      8.18113     12.40230         0.008592      0.020762      0.021302
      4.80348      8.02997      2.56219         0.025990      0.004068     -0.000615
      4.26540      0.30176      2.47813        -0.004551      0.010746      0.000581
     -4.21667      7.75444      7.18727         0.002331     -0.008157     -0.003099
      2.12991      3.92362     12.14580        -0.014057      0.002941      0.006364
      2.61887      3.80148      2.31163        -0.000315     -0.011370     -0.003910
      2.68218     11.62219     12.26263         0.003466     -0.023918     -0.007503
      9.00945      7.78614      2.48734         0.000766     -0.005465      0.006842
      2.08838     11.69917      7.18770        -0.010953      0.018088     -0.001277
      2.57686      4.24337      7.67065         0.015032     -0.004311     -0.019950
     -4.37622      8.18268     12.40217         0.018430     -0.012142     -0.010113
      9.23070      0.17179      2.64819         0.001957      0.005258     -0.004936
     -0.07097      2.83395      2.08943        -0.002526      0.000933     -0.002363
      0.01733     10.94880     11.79851         0.012458     -0.004092      0.001243
     -2.17605      6.58647     11.76587        -0.012652      0.011777     -0.008307
      0.16716      4.91178      7.71617         0.019215     -0.000538      0.001412
      2.33528      9.39494      7.97249        -0.015210      0.032170      0.011682
      4.61341      2.58151      6.78656        -0.007957      0.006381     -0.009276
      7.01320      9.11487     12.62949        -0.001080     -0.003784      0.005334
      4.46601     10.34180      1.87170        -0.006327      0.030525     -0.018422
      2.46896      1.61082     12.84245         0.006131     -0.021363      0.009967
      9.12614      5.37197      2.95585         0.016805     -0.015356      0.009041
      6.76548      7.10218      6.97052         0.006081     -0.002244      0.013493
      6.92728      0.99559      2.92608        -0.034004      0.003743     -0.010908
     -2.37588      9.50130      7.76669        -0.006022     -0.002683     -0.001299
      2.49043      6.45585     11.66873        -0.019029     -0.032559      0.000652
      4.45664      5.50085      2.99276         0.022592      0.034503      0.006266
     11.23178      1.46819     12.68254         0.016453      0.014607      0.000067
     -4.30288     10.49099      2.04378        -0.017679     -0.027738      0.000612
      9.32197      2.46060      6.97444         0.005106      0.007701     -0.000497
     -1.58482      2.96250      0.10469         0.002299     -0.009306      0.009926
     -1.56448     11.00384      9.87240         0.003901     -0.009786      0.005756
     -1.46103      4.95028      9.96664        -0.005103     -0.001778      0.008712
      3.87074      7.78522      9.82278         0.032141     -0.024317     -0.011060
      5.23069      0.76538      5.11865         0.004474      0.009226      0.018380
      5.37959      8.65770      0.24224         0.017157      0.006026      0.009721
     -3.13042     11.65370      0.15595        -0.015055     -0.006754      0.001214
     10.40494      3.82297      5.03633        -0.004095     -0.003972     -0.008071
      5.41019      7.12965      4.89435        -0.001740     -0.012258      0.008777
     -3.47461      8.14249      9.70087        -0.000685      0.003645     -0.010438
      1.52037      4.81773      9.79661        -0.001409      0.006671      0.002860
      3.14073      4.18450      4.87906         0.007358      0.001671     -0.006263
     10.07800      0.30315     14.57848         0.006482      0.004916     -0.002629
      8.50719      8.99167     14.63263        -0.000481      0.007827      0.008155
      8.50127      0.97874      4.85840        -0.007270      0.018830     -0.000988
      1.71028     11.23484      9.60698        -0.004571      0.003530     -0.012228
      1.55802      3.29508     14.47424        -0.007687     -0.000084      0.007177
      8.40579      6.98855      4.76735         0.007859      0.003607      0.011084
 -----------------------------------------------------------------------------------
    total drift:                                0.011187     -0.291531      0.620441


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96572909 eV

  energy  without entropy=    -1008.96572909  energy(sigma->0) =    -1008.96572909
 
 d Force = 0.1153573E-03[ 0.667E-04, 0.164E-03]  d Energy = 0.1359187E-03-0.206E-04
 d Force =-0.2634092E+01[-0.263E+01,-0.263E+01]  d Ewald  =-0.2463809E+01-0.170E+00


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


    POTLOK:  cpu time      2.4528: real time      2.4586


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


 stress matrix after NEB project (eV)
     -0.59448     -0.07892     -0.05678
     -0.08196     -0.44222      0.02262
     -0.05591      0.02572     -0.72368
  FORCES: max atom, RMS     0.067912    0.025801
  FORCE total and by dimension    0.269373    0.062164
  Stress total and by dimension    1.045536    0.723682


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


    WAVPRE:  cpu time      0.0201: real time      0.0203
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45221.15 KBytes
  max/ min on nodes  :       1538.67        989.70

    ORTHCH:  cpu time      0.1730: real time      0.1734
    POTLOK:  cpu time      2.4044: real time      2.4101
    EDDIAG:  cpu time      0.5367: real time      0.5379
     LOOP+:  cpu time     71.2089: real time     71.3827


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      3.0813: real time      3.0886
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0889: real time      3.0962

 eigenvalue-minimisations  :  2980
 total energy-change (2. order) : 0.1237245E-03  (-0.5225270E-02)
 number of electron     771.0000089 magnetization       1.0000000
 augmentation part      164.3600174 magnetization       0.0527573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.84593762
  Ewald energy   TEWEN  =     -3840.94709747
  -Hartree energ DENC   =    -65603.78750065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42777298
  PAW double counting   =     84534.00648719   -91968.52473542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.26331066
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96560481 eV

  energy without entropy =    -1008.96560481  energy(sigma->0) =    -1008.96560481


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




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


    TRIAL :  cpu time      3.2486: real time      3.2562
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2500: real time      3.2576

 eigenvalue-minimisations  :  3370
 total energy-change (2. order) :-0.1087177E-03  (-0.1087188E-03)
 number of electron     771.0000089 magnetization       1.0000000
 augmentation part      164.3600174 magnetization       0.0527573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.84593762
  Ewald energy   TEWEN  =     -3840.94709747
  -Hartree energ DENC   =    -65603.78750065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42777298
  PAW double counting   =     84534.00648719   -91968.52473542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.26341938
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96571353 eV

  energy without entropy =    -1008.96571353  energy(sigma->0) =    -1008.96571353


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




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


    TRIAL :  cpu time      2.4231: real time      2.4288
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4244: real time      2.4302

 eigenvalue-minimisations  :  2140
 total energy-change (2. order) :-0.1228519E-04  (-0.1228425E-04)
 number of electron     771.0000089 magnetization       1.0000000
 augmentation part      164.3600174 magnetization       0.0527573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.84593762
  Ewald energy   TEWEN  =     -3840.94709747
  -Hartree energ DENC   =    -65603.78750065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42777298
  PAW double counting   =     84534.00648719   -91968.52473542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.26343166
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96572581 eV

  energy without entropy =    -1008.96572581  energy(sigma->0) =    -1008.96572581


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




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


    TRIAL :  cpu time      1.9036: real time      1.9081
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9047: real time      1.9095

 eigenvalue-minimisations  :  1380
 total energy-change (2. order) :-0.6453483E-06  (-0.6453649E-06)
 number of electron     771.0000089 magnetization       1.0000000
 augmentation part      164.3600174 magnetization       0.0527573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.84593762
  Ewald energy   TEWEN  =     -3840.94709747
  -Hartree energ DENC   =    -65603.78750065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42777298
  PAW double counting   =     84534.00648719   -91968.52473542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.26343231
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96572646 eV

  energy without entropy =    -1008.96572646  energy(sigma->0) =    -1008.96572646


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




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


    TRIAL :  cpu time      1.8090: real time      1.8133
    CORREC:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1653: real time      0.1657
    --------------------------------------------
      LOOP:  cpu time      1.9754: real time      1.9826

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.2158049E-06  (-0.2167122E-06)
 number of electron     771.0000085 magnetization       1.0000000
 augmentation part      164.3541705 magnetization       0.0528823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.84593762
  Ewald energy   TEWEN  =     -3840.94709747
  -Hartree energ DENC   =    -65603.78750065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42777298
  PAW double counting   =     84534.00648719   -91968.52473542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.26343253
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96572667 eV

  energy without entropy =    -1008.96572667  energy(sigma->0) =    -1008.96572667


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5642: real time      0.5655
    SETDIJ:  cpu time      1.8957: real time      1.9001
    TRIAL :  cpu time      1.9001: real time      1.9049
    CORREC:  cpu time      3.3514: real time      3.3596
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.8684: real time      7.8879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1499979E-04  (-0.1434048E-04)
 number of electron     771.0000085 magnetization       1.0000000
 augmentation part      164.3551601 magnetization       0.0529104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.84593762
  Ewald energy   TEWEN  =     -3840.94709747
  -Hartree energ DENC   =    -65601.35071029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29185495
  PAW double counting   =     84539.28105547   -91973.65549525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.70812831
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96574167 eV

  energy without entropy =    -1008.96574167  energy(sigma->0) =    -1008.96574167


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4739: real time      0.4751
    SETDIJ:  cpu time      1.9023: real time      1.9067
    TRIAL :  cpu time      1.9535: real time      1.9585
    CORREC:  cpu time      2.8373: real time      2.8440
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.3241: real time      7.3421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1316176E-04  ( 0.8831229E-05)
 number of electron     771.0000085 magnetization       1.0000000
 augmentation part      164.3556733 magnetization       0.0529489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.84593762
  Ewald energy   TEWEN  =     -3840.94709747
  -Hartree energ DENC   =    -65601.57461401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30170456
  PAW double counting   =     84539.41672619   -91973.88049639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.40475694
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96575483 eV

  energy without entropy =    -1008.96575483  energy(sigma->0) =    -1008.96575483


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4843: real time      0.4855
    SETDIJ:  cpu time      1.9469: real time      1.9514
    TRIAL :  cpu time      2.0244: real time      2.0294
    CORREC:  cpu time      3.4074: real time      3.4157
    CHARGE:  cpu time      0.1746: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time      8.0389: real time      8.0586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2152142E-04  (-0.5455664E-05)
 number of electron     771.0000085 magnetization       1.0000000
 augmentation part      164.3555371 magnetization       0.0528588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.84593762
  Ewald energy   TEWEN  =     -3840.94709747
  -Hartree energ DENC   =    -65601.88159401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32132336
  PAW double counting   =     84538.95810646   -91973.41864699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.12064693
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96577635 eV

  energy without entropy =    -1008.96577635  energy(sigma->0) =    -1008.96577635


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




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


    POTLOK:  cpu time      0.4818: real time      0.4830
    SETDIJ:  cpu time      1.9281: real time      1.9326
    TRIAL :  cpu time      2.0107: real time      2.0157
    CORREC:  cpu time      3.3913: real time      3.3996
    EDDIAG:  cpu time      0.5667: real time      0.5681
    CHARGE:  cpu time      0.1629: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time      8.5423: real time      8.5635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5119524E-05  (-0.8543332E-05)
 number of electron     771.0000085 magnetization       1.0000000
 augmentation part      164.3562441 magnetization       0.0528809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.84593762
  Ewald energy   TEWEN  =     -3840.94709747
  -Hartree energ DENC   =    -65601.88955498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.32580670
  PAW double counting   =     84538.49840113   -91972.88309604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.19302004
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96578147 eV

  energy without entropy =    -1008.96578147  energy(sigma->0) =    -1008.96578147


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


  average scaling for gradient   0.7530


 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 -85.8551       2 -53.9243       3 -54.2139       4 -54.2327       5 -53.7834
       6 -51.7300       7 -51.9411       8 -52.4194       9 -51.7283      10-106.0321
      11-105.9111      12-105.5063      13-105.8832      14-105.4021      15-106.0374
      16-104.8025      17-106.0228      18-105.3629      19-105.6728      20-105.8178
      21-105.3571      22-104.7996      23-105.6352      24 -84.9079      25 -85.5405
      26 -85.2313      27 -86.0700      28 -85.4332      29 -85.2455      30 -85.0417
      31 -85.2914      32 -86.1406      33 -85.5310      34 -84.9068      35 -85.1922
      36 -85.0823      37 -85.4376      38-125.3242      39-125.5322      40-126.2593
      41-123.5519      42-125.5556      43-126.8447      44-125.2950      45-125.5880
      46-125.3115      47-125.5337      48-125.4004      49-123.9624      50-124.2710
      51-126.8827      52-123.5075      53-125.5817      54-125.2663      55-126.2043
      56-125.0727      57-125.6093      58-125.3773      59-123.4759      60-125.4826
      61-126.7598      62-124.1332      63-126.2413      64-125.3424      65-123.4671
      66-126.2815      67-123.8144      68-125.4127      69-125.3477      70-126.7938
      71-125.4301      72-125.0655      73-125.6169      74-125.0637      75-125.5875
      76-125.3483      77-125.0804      78-126.0619      79-125.9380      80-125.0813
      81-125.6767      82-125.6632      83-125.3122      84-125.0587      85-125.5532
      86-125.1193      87-125.3124      88-125.0551      89-125.3158      90-125.2960
      91-125.1154      92-125.3184      93-126.6318      94-125.1917      95-124.8527
      96-125.9302      97-125.4737      98-125.3499      99-123.6907     100-126.2163
     101-123.6882     102-126.3083     103-123.7960     104-125.3709     105-125.2970
     106-126.6317     107-125.9818     108-125.4484     109-125.1417
 
 
 
 E-fermi :   1.7169     XC(G=0):  -6.4952     alpha+bet : -5.9031

 Fermi energy:         1.7169115185

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1786      1.00000
      2    -140.1646      1.00000
      3    -139.8689      1.00000
      4    -139.7298      1.00000
      5    -138.3540      1.00000
      6    -137.8761      1.00000
      7    -137.6633      1.00000
      8    -137.6624      1.00000
      9    -113.2375      1.00000
     10    -106.8615      1.00000
     11    -106.8564      1.00000
     12    -106.8477      1.00000
     13    -106.7338      1.00000
     14    -106.7077      1.00000
     15    -106.6420      1.00000
     16    -106.4963      1.00000
     17    -106.4598      1.00000
     18    -106.3300      1.00000
     19    -106.2245      1.00000
     20    -106.1860      1.00000
     21    -106.1804      1.00000
     22    -105.6264      1.00000
     23    -105.6235      1.00000
     24     -94.4317      1.00000
     25     -94.4141      1.00000
     26     -94.4119      1.00000
     27     -94.3955      1.00000
     28     -94.3474      1.00000
     29     -94.3321      1.00000
     30     -94.1091      1.00000
     31     -94.0991      1.00000
     32     -94.0556      1.00000
     33     -93.9692      1.00000
     34     -93.9582      1.00000
     35     -93.9110      1.00000
     36     -92.5954      1.00000
     37     -92.5700      1.00000
     38     -92.5471      1.00000
     39     -92.1251      1.00000
     40     -92.0819      1.00000
     41     -92.0674      1.00000
     42     -91.9245      1.00000
     43     -91.9228      1.00000
     44     -91.8613      1.00000
     45     -91.8607      1.00000
     46     -91.8511      1.00000
     47     -91.8507      1.00000
     48     -69.2131      1.00000
     49     -69.1398      1.00000
     50     -69.0881      1.00000
     51     -66.6031      1.00000
     52     -66.5963      1.00000
     53     -66.5936      1.00000
     54     -66.5890      1.00000
     55     -66.5844      1.00000
     56     -66.5813      1.00000
     57     -66.5797      1.00000
     58     -66.5755      1.00000
     59     -66.5551      1.00000
     60     -66.4752      1.00000
     61     -66.4672      1.00000
     62     -66.4496      1.00000
     63     -66.4470      1.00000
     64     -66.4392      1.00000
     65     -66.4200      1.00000
     66     -66.3979      1.00000
     67     -66.3709      1.00000
     68     -66.3428      1.00000
     69     -66.2521      1.00000
     70     -66.2268      1.00000
     71     -66.2108      1.00000
     72     -66.2003      1.00000
     73     -66.1953      1.00000
     74     -66.1528      1.00000
     75     -66.0861      1.00000
     76     -66.0657      1.00000
     77     -66.0245      1.00000
     78     -65.9815      1.00000
     79     -65.9624      1.00000
     80     -65.9420      1.00000
     81     -65.9372      1.00000
     82     -65.9205      1.00000
     83     -65.9167      1.00000
     84     -65.9142      1.00000
     85     -65.8818      1.00000
     86     -65.8753      1.00000
     87     -65.3971      1.00000
     88     -65.3954      1.00000
     89     -65.3575      1.00000
     90     -65.3511      1.00000
     91     -65.3088      1.00000
     92     -65.3079      1.00000
     93     -25.6784      1.00000
     94     -25.3625      1.00000
     95     -24.9667      1.00000
     96     -24.9589      1.00000
     97     -24.9404      1.00000
     98     -24.8915      1.00000
     99     -24.6894      1.00000
    100     -24.6408      1.00000
    101     -24.5467      1.00000
    102     -24.4915      1.00000
    103     -24.3408      1.00000
    104     -24.3153      1.00000
    105     -24.2024      1.00000
    106     -24.1791      1.00000
    107     -23.9228      1.00000
    108     -23.3551      1.00000
    109     -23.3103      1.00000
    110     -23.1733      1.00000
    111     -23.1163      1.00000
    112     -22.9540      1.00000
    113     -22.8856      1.00000
    114     -22.8607      1.00000
    115     -22.7235      1.00000
    116     -22.6527      1.00000
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    520       9.4529      0.00000
 Fermi energy:         1.7169115185

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1786      1.00000
      2    -140.1646      1.00000
      3    -139.8688      1.00000
      4    -139.7299      1.00000
      5    -138.3532      1.00000
      6    -137.8760      1.00000
      7    -137.6634      1.00000
      8    -137.6624      1.00000
      9    -113.1015      1.00000
     10    -106.8615      1.00000
     11    -106.8564      1.00000
     12    -106.8472      1.00000
     13    -106.7338      1.00000
     14    -106.7077      1.00000
     15    -106.6420      1.00000
     16    -106.4963      1.00000
     17    -106.4597      1.00000
     18    -106.3300      1.00000
     19    -106.2245      1.00000
     20    -106.1860      1.00000
     21    -106.1804      1.00000
     22    -105.6264      1.00000
     23    -105.6234      1.00000
     24     -94.4316      1.00000
     25     -94.4140      1.00000
     26     -94.4119      1.00000
     27     -94.3955      1.00000
     28     -94.3474      1.00000
     29     -94.3321      1.00000
     30     -94.1090      1.00000
     31     -94.0992      1.00000
     32     -94.0556      1.00000
     33     -93.9691      1.00000
     34     -93.9581      1.00000
     35     -93.9110      1.00000
     36     -92.5952      1.00000
     37     -92.5703      1.00000
     38     -92.5468      1.00000
     39     -92.1251      1.00000
     40     -92.0819      1.00000
     41     -92.0675      1.00000
     42     -91.9245      1.00000
     43     -91.9228      1.00000
     44     -91.8613      1.00000
     45     -91.8607      1.00000
     46     -91.8511      1.00000
     47     -91.8507      1.00000
     48     -69.0446      1.00000
     49     -69.0001      1.00000
     50     -68.9561      1.00000
     51     -66.6031      1.00000
     52     -66.5963      1.00000
     53     -66.5931      1.00000
     54     -66.5890      1.00000
     55     -66.5844      1.00000
     56     -66.5807      1.00000
     57     -66.5797      1.00000
     58     -66.5755      1.00000
     59     -66.5541      1.00000
     60     -66.4752      1.00000
     61     -66.4672      1.00000
     62     -66.4496      1.00000
     63     -66.4470      1.00000
     64     -66.4392      1.00000
     65     -66.4200      1.00000
     66     -66.3978      1.00000
     67     -66.3708      1.00000
     68     -66.3427      1.00000
     69     -66.2521      1.00000
     70     -66.2268      1.00000
     71     -66.2107      1.00000
     72     -66.2003      1.00000
     73     -66.1953      1.00000
     74     -66.1528      1.00000
     75     -66.0861      1.00000
     76     -66.0657      1.00000
     77     -66.0245      1.00000
     78     -65.9815      1.00000
     79     -65.9624      1.00000
     80     -65.9420      1.00000
     81     -65.9372      1.00000
     82     -65.9205      1.00000
     83     -65.9167      1.00000
     84     -65.9142      1.00000
     85     -65.8818      1.00000
     86     -65.8753      1.00000
     87     -65.3971      1.00000
     88     -65.3954      1.00000
     89     -65.3575      1.00000
     90     -65.3510      1.00000
     91     -65.3088      1.00000
     92     -65.3078      1.00000
     93     -25.6782      1.00000
     94     -25.3622      1.00000
     95     -24.9665      1.00000
     96     -24.9586      1.00000
     97     -24.9402      1.00000
     98     -24.8914      1.00000
     99     -24.6886      1.00000
    100     -24.6387      1.00000
    101     -24.5463      1.00000
    102     -24.4898      1.00000
    103     -24.3407      1.00000
    104     -24.3152      1.00000
    105     -24.2023      1.00000
    106     -24.1788      1.00000
    107     -23.9227      1.00000
    108     -23.3546      1.00000
    109     -23.3102      1.00000
    110     -23.1725      1.00000
    111     -23.1152      1.00000
    112     -22.9533      1.00000
    113     -22.8855      1.00000
    114     -22.8606      1.00000
    115     -22.7223      1.00000
    116     -22.6525      1.00000
    117     -22.5883      1.00000
    118     -22.5446      1.00000
    119     -22.5030      1.00000
    120     -22.4315      1.00000
    121     -22.3890      1.00000
    122     -22.3457      1.00000
    123     -22.2801      1.00000
    124     -22.2572      1.00000
    125     -22.2543      1.00000
    126     -22.2374      1.00000
    127     -22.2301      1.00000
    128     -22.1832      1.00000
    129     -22.1588      1.00000
    130     -22.1252      1.00000
    131     -22.0308      1.00000
    132     -21.9995      1.00000
    133     -21.9906      1.00000
    134     -21.9851      1.00000
    135     -21.9772      1.00000
    136     -21.9738      1.00000
    137     -21.9585      1.00000
    138     -21.9447      1.00000
    139     -21.9131      1.00000
    140     -21.9061      1.00000
    141     -21.8913      1.00000
    142     -21.8654      1.00000
    143     -21.8477      1.00000
    144     -21.8169      1.00000
    145     -21.8125      1.00000
    146     -21.7669      1.00000
    147     -21.7613      1.00000
    148     -21.7460      1.00000
    149     -21.7268      1.00000
    150     -21.7060      1.00000
    151     -21.6751      1.00000
    152     -21.6630      1.00000
    153     -21.2648      1.00000
    154     -20.7410      1.00000
    155     -20.6092      1.00000
    156     -20.5541      1.00000
    157     -20.4462      1.00000
    158     -20.3601      1.00000
    159     -20.0397      1.00000
    160     -19.9876      1.00000
    161     -19.8176      1.00000
    162     -19.7633      1.00000
    163     -19.7143      1.00000
    164     -19.5505      1.00000
    165     -14.1127      1.00000
    166     -13.2845      1.00000
    167     -13.2482      1.00000
    168     -13.1557      1.00000
    169     -13.0321      1.00000
    170     -12.6067      1.00000
    171     -12.1881      1.00000
    172     -12.1340      1.00000
    173     -12.0837      1.00000
    174     -12.0283      1.00000
    175     -11.8232      1.00000
    176     -11.8096      1.00000
    177     -11.7769      1.00000
    178     -11.5195      1.00000
    179     -11.4002      1.00000
    180     -10.8370      1.00000
    181     -10.8219      1.00000
    182     -10.7822      1.00000
    183     -10.7055      1.00000
    184     -10.4851      1.00000
    185     -10.3113      1.00000
    186     -10.2590      1.00000
    187     -10.2197      1.00000
    188     -10.1580      1.00000
    189     -10.0339      1.00000
    190      -9.9996      1.00000
    191      -9.9584      1.00000
    192      -9.8705      1.00000
    193      -9.7873      1.00000
    194      -9.7745      1.00000
    195      -9.7089      1.00000
    196      -9.5723      1.00000
    197      -9.5403      1.00000
    198      -9.5133      1.00000
    199      -9.4096      1.00000
    200      -9.3656      1.00000
    201      -9.3262      1.00000
    202      -9.2609      1.00000
    203      -9.1629      1.00000
    204      -9.1439      1.00000
    205      -9.0797      1.00000
    206      -9.0404      1.00000
    207      -9.0034      1.00000
    208      -8.9217      1.00000
    209      -8.9138      1.00000
    210      -8.8872      1.00000
    211      -8.8518      1.00000
    212      -8.8465      1.00000
    213      -8.8325      1.00000
    214      -8.7954      1.00000
    215      -8.7280      1.00000
    216      -8.6708      1.00000
    217      -8.5897      1.00000
    218      -8.5456      1.00000
    219      -8.5107      1.00000
    220      -8.4619      1.00000
    221      -8.4386      1.00000
    222      -8.4099      1.00000
    223      -8.2888      1.00000
    224      -8.2290      1.00000
    225      -7.9672      1.00000
    226      -7.9442      1.00000
    227      -7.6110      1.00000
    228      -7.5888      1.00000
    229      -7.4213      1.00000
    230      -7.3740      1.00000
    231      -7.3641      1.00000
    232      -7.3126      1.00000
    233      -7.1529      1.00000
    234      -7.1365      1.00000
    235      -7.0692      1.00000
    236      -7.0371      1.00000
    237      -7.0036      1.00000
    238      -6.9572      1.00000
    239      -6.8490      1.00000
    240      -6.8199      1.00000
    241      -6.7626      1.00000
    242      -6.7148      1.00000
    243      -6.6659      1.00000
    244      -6.6335      1.00000
    245      -6.6114      1.00000
    246      -6.5715      1.00000
    247      -6.5525      1.00000
    248      -6.5328      1.00000
    249      -6.5161      1.00000
    250      -6.4916      1.00000
    251      -6.4844      1.00000
    252      -6.4683      1.00000
    253      -6.4278      1.00000
    254      -6.4029      1.00000
    255      -6.3849      1.00000
    256      -6.3695      1.00000
    257      -6.3660      1.00000
    258      -6.3152      1.00000
    259      -6.2917      1.00000
    260      -6.2864      1.00000
    261      -6.2589      1.00000
    262      -6.1811      1.00000
    263      -6.1462      1.00000
    264      -6.1025      1.00000
    265      -6.0859      1.00000
    266      -5.9767      1.00000
    267      -5.9271      1.00000
    268      -5.8925      1.00000
    269      -5.8694      1.00000
    270      -5.8547      1.00000
    271      -5.8500      1.00000
    272      -5.8289      1.00000
    273      -5.8059      1.00000
    274      -5.7922      1.00000
    275      -5.7486      1.00000
    276      -5.7155      1.00000
    277      -5.7047      1.00000
    278      -5.5857      1.00000
    279      -5.5238      1.00000
    280      -5.4922      1.00000
    281      -5.4720      1.00000
    282      -5.4530      1.00000
    283      -5.4365      1.00000
    284      -5.4114      1.00000
    285      -5.3982      1.00000
    286      -5.3601      1.00000
    287      -5.3554      1.00000
    288      -5.3404      1.00000
    289      -5.3299      1.00000
    290      -5.2960      1.00000
    291      -5.2790      1.00000
    292      -5.2571      1.00000
    293      -5.2413      1.00000
    294      -5.1940      1.00000
    295      -5.1610      1.00000
    296      -5.1542      1.00000
    297      -5.1442      1.00000
    298      -5.1290      1.00000
    299      -5.1187      1.00000
    300      -5.1142      1.00000
    301      -5.1015      1.00000
    302      -5.0889      1.00000
    303      -5.0716      1.00000
    304      -5.0426      1.00000
    305      -5.0212      1.00000
    306      -5.0069      1.00000
    307      -4.9675      1.00000
    308      -4.9614      1.00000
    309      -4.9188      1.00000
    310      -4.8755      1.00000
    311      -4.8645      1.00000
    312      -4.7888      1.00000
    313      -4.7712      1.00000
    314      -4.7119      1.00000
    315      -4.6690      1.00000
    316      -4.6476      1.00000
    317      -4.6260      1.00000
    318      -4.5862      1.00000
    319      -4.5398      1.00000
    320      -4.5198      1.00000
    321      -4.5058      1.00000
    322      -4.4801      1.00000
    323      -4.4000      1.00000
    324      -4.3513      1.00000
    325      -4.3444      1.00000
    326      -4.3026      1.00000
    327      -4.2982      1.00000
    328      -4.2821      1.00000
    329      -4.2254      1.00000
    330      -4.2154      1.00000
    331      -4.1882      1.00000
    332      -4.1693      1.00000
    333      -4.1298      1.00000
    334      -4.1052      1.00000
    335      -4.0861      1.00000
    336      -4.0630      1.00000
    337      -4.0498      1.00000
    338      -4.0384      1.00000
    339      -4.0274      1.00000
    340      -4.0101      1.00000
    341      -4.0017      1.00000
    342      -3.9541      1.00000
    343      -3.9259      1.00000
    344      -3.9084      1.00000
    345      -3.8784      1.00000
    346      -3.8557      1.00000
    347      -3.8505      1.00000
    348      -3.8268      1.00000
    349      -3.8070      1.00000
    350      -3.7996      1.00000
    351      -3.7849      1.00000
    352      -3.7412      1.00000
    353      -3.6751      1.00000
    354      -3.6583      1.00000
    355      -3.6251      1.00000
    356      -3.6012      1.00000
    357      -3.5602      1.00000
    358      -3.5399      1.00000
    359      -3.5104      1.00000
    360      -3.4918      1.00000
    361      -3.4542      1.00000
    362      -3.4054      1.00000
    363      -3.3797      1.00000
    364      -3.3716      1.00000
    365      -3.3707      1.00000
    366      -3.3217      1.00000
    367      -3.3040      1.00000
    368      -3.2570      1.00000
    369      -3.2405      1.00000
    370      -3.1942      1.00000
    371      -3.0195      1.00000
    372      -2.9292      1.00000
    373      -2.8693      1.00000
    374      -2.7709      1.00000
    375      -2.6660      1.00000
    376      -2.6283      1.00000
    377      -2.5978      1.00000
    378      -2.5327      1.00000
    379      -2.2130      1.00000
    380      -2.1349      1.00000
    381       0.3732      1.00000
    382       0.4191      1.00000
    383       0.4282      1.00000
    384       0.4739      1.00000
    385       0.6708      1.00000
    386       2.7095      0.00000
    387       3.4489      0.00000
    388       4.0388      0.00000
    389       4.1442      0.00000
    390       4.5559      0.00000
    391       4.6364      0.00000
    392       4.7058      0.00000
    393       4.7503      0.00000
    394       4.8845      0.00000
    395       5.0957      0.00000
    396       5.1725      0.00000
    397       5.2559      0.00000
    398       5.2836      0.00000
    399       5.3347      0.00000
    400       5.4112      0.00000
    401       5.4795      0.00000
    402       5.4959      0.00000
    403       5.5641      0.00000
    404       5.5845      0.00000
    405       5.6298      0.00000
    406       5.6991      0.00000
    407       5.9483      0.00000
    408       6.0318      0.00000
    409       6.1044      0.00000
    410       6.1708      0.00000
    411       6.1834      0.00000
    412       6.2311      0.00000
    413       6.2781      0.00000
    414       6.3214      0.00000
    415       6.3704      0.00000
    416       6.4195      0.00000
    417       6.4723      0.00000
    418       6.4786      0.00000
    419       6.5416      0.00000
    420       6.5623      0.00000
    421       6.5906      0.00000
    422       6.6056      0.00000
    423       6.6684      0.00000
    424       6.7058      0.00000
    425       6.7586      0.00000
    426       6.7752      0.00000
    427       6.7981      0.00000
    428       6.8282      0.00000
    429       6.8375      0.00000
    430       6.8651      0.00000
    431       6.8935      0.00000
    432       6.9230      0.00000
    433       6.9277      0.00000
    434       6.9370      0.00000
    435       6.9643      0.00000
    436       6.9834      0.00000
    437       7.0049      0.00000
    438       7.0376      0.00000
    439       7.0715      0.00000
    440       7.0971      0.00000
    441       7.1335      0.00000
    442       7.1545      0.00000
    443       7.1919      0.00000
    444       7.2131      0.00000
    445       7.2744      0.00000
    446       7.2815      0.00000
    447       7.3071      0.00000
    448       7.3530      0.00000
    449       7.3553      0.00000
    450       7.3814      0.00000
    451       7.4082      0.00000
    452       7.4391      0.00000
    453       7.4891      0.00000
    454       7.5018      0.00000
    455       7.5214      0.00000
    456       7.5430      0.00000
    457       7.5885      0.00000
    458       7.6239      0.00000
    459       7.6312      0.00000
    460       7.6395      0.00000
    461       7.6646      0.00000
    462       7.7136      0.00000
    463       7.7220      0.00000
    464       7.7347      0.00000
    465       7.7840      0.00000
    466       7.7902      0.00000
    467       7.8337      0.00000
    468       7.8427      0.00000
    469       7.8564      0.00000
    470       7.9306      0.00000
    471       7.9446      0.00000
    472       7.9560      0.00000
    473       7.9966      0.00000
    474       8.0321      0.00000
    475       8.0610      0.00000
    476       8.0951      0.00000
    477       8.1035      0.00000
    478       8.1276      0.00000
    479       8.1517      0.00000
    480       8.2099      0.00000
    481       8.2482      0.00000
    482       8.2635      0.00000
    483       8.2659      0.00000
    484       8.2926      0.00000
    485       8.3531      0.00000
    486       8.3942      0.00000
    487       8.4034      0.00000
    488       8.4351      0.00000
    489       8.4796      0.00000
    490       8.5376      0.00000
    491       8.5575      0.00000
    492       8.5899      0.00000
    493       8.6042      0.00000
    494       8.6544      0.00000
    495       8.6649      0.00000
    496       8.7261      0.00000
    497       8.7378      0.00000
    498       8.7505      0.00000
    499       8.7702      0.00000
    500       8.8247      0.00000
    501       8.8338      0.00000
    502       8.8684      0.00000
    503       8.8848      0.00000
    504       8.8985      0.00000
    505       8.9197      0.00000
    506       8.9489      0.00000
    507       8.9847      0.00000
    508       9.0035      0.00000
    509       9.0306      0.00000
    510       9.1277      0.00000
    511       9.1474      0.00000
    512       9.2039      0.00000
    513       9.2390      0.00000
    514       9.2529      0.00000
    515       9.2657      0.00000
    516       9.2806      0.00000
    517       9.3326      0.00000
    518       9.3598      0.00000
    519       9.4132      0.00000
    520       9.4600      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
-79.941  15.914 -16.211  -0.013   0.011  -0.002  -0.012   0.010
 15.914   3.734  -6.567   0.008  -0.001  -0.006   0.009  -0.001
-16.211  -6.567  15.492  -0.011   0.002   0.008  -0.003   0.002
 -0.013   0.008  -0.011 -72.727  -0.012  -0.004 -63.416  -0.010
  0.011  -0.001   0.002  -0.012 -72.760  -0.009  -0.010 -63.445
 -0.002  -0.006   0.008  -0.004  -0.009 -72.736  -0.004  -0.008
 -0.012   0.009  -0.003 -63.416  -0.010  -0.004 -55.350  -0.009
  0.010  -0.001   0.002  -0.010 -63.445  -0.008  -0.009 -55.376
 -0.002  -0.006   0.005  -0.004  -0.008 -63.423  -0.004  -0.006
 -0.037  -0.013   0.048   8.876  -0.006  -0.001   5.259  -0.005
  0.003  -0.002   0.006  -0.006   8.870  -0.007  -0.005   5.261
  0.022   0.013  -0.029  -0.001  -0.007   8.875   0.007  -0.007
 -0.008  -0.002  -0.044   0.003   0.001  -0.019   0.000   0.001
 -0.013   0.002  -0.003   0.007  -0.018   0.001   0.006  -0.016
 -0.020  -0.001  -0.025   0.011   0.010   0.000   0.007   0.009
 -0.010   0.003  -0.004   0.001   0.005   0.006   0.001   0.005
 -0.004   0.001   0.012   0.018  -0.000   0.001   0.016  -0.000
 -0.020  -0.011   0.081  -0.017  -0.000   0.036  -0.014  -0.000
  0.011  -0.002   0.003  -0.005   0.015  -0.000  -0.004   0.016
 -0.000  -0.007   0.049  -0.018  -0.006   0.014  -0.016  -0.005
  0.011  -0.002  -0.003  -0.000   0.000  -0.005  -0.000  -0.002
  0.010   0.002  -0.023  -0.010  -0.000  -0.007  -0.012  -0.000
  0.032   0.035  -0.013   0.032  -0.000  -0.051   0.031  -0.000
 -0.009   0.001  -0.002   0.002  -0.016  -0.000   0.001  -0.015
  0.013   0.022  -0.010   0.025   0.001  -0.028   0.024  -0.000
 -0.012  -0.001  -0.001  -0.000   0.001   0.003  -0.000  -0.000
 -0.011  -0.009   0.002   0.008   0.000   0.017   0.007   0.001
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.005  -0.000
  0.000   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.002
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.004
  0.008   0.001  -0.022  -0.002   0.000  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.000   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.010   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.012  -0.000   0.033   0.001  -0.022   0.026   0.001
 -0.001  -0.001   0.000   0.004   0.017   0.005   0.003   0.017
  0.004   0.006   0.001   0.001   0.006   0.017   0.004   0.005
 -0.002  -0.001   0.000  -0.003   0.023  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.003  -0.009   0.013   0.002
  0.001   0.001   0.000  -0.003  -0.001   0.000  -0.002  -0.002
 -0.001  -0.004  -0.002  -0.006  -0.001  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.909  15.875 -16.209   0.001   0.011  -0.021   0.002   0.010
 15.875   3.756  -6.504   0.000  -0.001   0.005  -0.001  -0.000
-16.209  -6.504  15.872   0.028   0.001  -0.035   0.016   0.002
  0.001   0.000   0.028 -72.626  -0.004   0.015 -63.332  -0.003
  0.011  -0.001   0.001  -0.004 -72.649  -0.002  -0.003 -63.361
 -0.021   0.005  -0.035   0.015  -0.002 -72.645   0.002  -0.002
  0.002  -0.001   0.016 -63.332  -0.003   0.002 -55.278  -0.003
  0.010  -0.000   0.002  -0.003 -63.361  -0.002  -0.003 -55.308
 -0.019   0.006  -0.020   0.002  -0.002 -63.343  -0.006  -0.002
  0.008   0.001  -0.033   8.895   0.000   0.110   5.279   0.000
  0.002  -0.003   0.009   0.000   8.967   0.001   0.000   5.360
 -0.030  -0.005   0.048   0.110   0.001   8.835   0.121   0.000
  0.008  -0.057   0.067  -0.013   0.000   0.001  -0.009   0.000
 -0.004  -0.000   0.001   0.008  -0.020   0.000   0.007  -0.020
 -0.013  -0.031   0.037   0.002   0.009   0.013   0.002   0.009
 -0.002  -0.000   0.002   0.000   0.007   0.007   0.000   0.010
 -0.009   0.015  -0.017   0.023  -0.000  -0.003   0.023  -0.000
 -0.092   0.029   0.125   0.015   0.001  -0.001   0.013   0.000
  0.002  -0.000  -0.000  -0.005   0.011   0.001  -0.004   0.008
 -0.039   0.015   0.074  -0.000  -0.004  -0.010  -0.001  -0.003
  0.002   0.000  -0.003   0.001   0.004  -0.006   0.000   0.006
  0.030  -0.008  -0.035  -0.012  -0.000   0.006  -0.009  -0.000
  0.168   0.071  -0.035  -0.041  -0.001   0.029  -0.039  -0.001
 -0.000   0.001   0.000   0.001   0.016  -0.001   0.000   0.017
  0.088   0.043  -0.023  -0.016  -0.002   0.022  -0.015  -0.003
 -0.001  -0.000  -0.001  -0.001  -0.033   0.003  -0.001  -0.034
 -0.048  -0.018   0.008  -0.014   0.001  -0.030  -0.016   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.000
  0.001   0.000  -0.002   0.000  -0.018   0.000  -0.000  -0.013
 -0.002  -0.001  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.001  -0.017   0.001   0.001  -0.012
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.014  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.001   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.023  -0.000
 -0.008   0.002  -0.008  -0.060  -0.002   0.084  -0.061  -0.002
 -0.001  -0.001  -0.000   0.000   0.007   0.000   0.000   0.018
  0.004  -0.002   0.003   0.044   0.003  -0.042   0.048   0.003
 -0.002  -0.002  -0.000  -0.002   0.016  -0.003  -0.002   0.023
 -0.010  -0.002  -0.006  -0.042   0.001   0.061  -0.044   0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.002   0.003  -0.002  -0.036   0.002   0.037  -0.049   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.121  -0.001   0.114   0.014  -0.016  -0.122  -0.016   0.017   0.005   0.000  -0.002   0.259   0.005   0.163  -0.004
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.114  -0.002   2.352  -0.009  -0.402  -0.392   0.010   0.429   0.012  -0.000  -0.011  -0.053   0.012  -0.036   0.003
 -0.000   0.014   0.000  -0.009   2.029   0.012   0.010  -0.048  -0.013  -0.000   0.003   0.000   0.013  -0.015   0.034   0.075
 -0.001  -0.016   0.002  -0.402   0.012   2.541   0.429  -0.013  -0.594  -0.011   0.000   0.016   0.110   0.005   0.073   0.003
 -0.000  -0.122   0.002  -0.392   0.010   0.429   0.438  -0.010  -0.457  -0.011   0.000   0.012   0.058  -0.013   0.039  -0.004
  0.000  -0.016  -0.000   0.010  -0.048  -0.013  -0.010   0.074   0.014   0.000  -0.002  -0.000  -0.014   0.017  -0.037  -0.082
  0.001   0.017  -0.002   0.429  -0.013  -0.594  -0.457   0.014   0.654   0.012  -0.000  -0.017  -0.120  -0.005  -0.079  -0.004
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.011   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.016   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002   0.000
  0.001   0.259  -0.000  -0.053   0.013   0.110   0.058  -0.014  -0.120  -0.002   0.000   0.003   1.912  -0.003  -0.053  -0.005
  0.000   0.005   0.000   0.012  -0.015   0.005  -0.013   0.017  -0.005   0.000  -0.001   0.000  -0.003   2.004  -0.000  -0.002
  0.000   0.163  -0.000  -0.036   0.034   0.073   0.039  -0.037  -0.079  -0.001   0.001   0.002  -0.053  -0.000   1.967  -0.005
 -0.000  -0.004   0.000   0.003   0.075   0.003  -0.004  -0.082  -0.004   0.000   0.003   0.000  -0.005  -0.002  -0.005   1.998
 -0.000  -0.065   0.000   0.036  -0.008  -0.024  -0.040   0.008   0.026   0.002  -0.000  -0.000   0.022  -0.000   0.012   0.000
  0.001  -0.019  -0.000   0.041  -0.001  -0.051  -0.045   0.001   0.055   0.001  -0.000  -0.001  -0.008   0.000   0.002   0.001
 -0.000   0.000  -0.000   0.001  -0.003  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.011  -0.000   0.001
  0.001  -0.011  -0.000   0.023   0.000  -0.030  -0.024  -0.000   0.033   0.001   0.000  -0.001   0.002  -0.000  -0.007   0.001
 -0.000   0.003  -0.000   0.000   0.004   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.006   0.001   0.021   0.007  -0.001  -0.023  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.007  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003  -0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.000  -0.019   0.000   0.031   0.017  -0.001  -0.025  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.000   0.000  -0.003  -0.001  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.013  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.002   0.005   0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.002  -0.003   0.002
 -0.001  -0.000   0.000  -0.013  -0.000   0.019   0.011  -0.000  -0.016  -0.000   0.000   0.000  -0.001  -0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.000   0.001   0.000  -0.016   0.000   0.005   0.010  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.638  -0.001   0.319  -0.013  -0.322  -0.348   0.014   0.351   0.010  -0.000  -0.010  -0.242  -0.006  -0.137  -0.010
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.319  -0.001   0.143  -0.003  -0.135  -0.157   0.003   0.155   0.004  -0.000  -0.004  -0.113  -0.002  -0.064  -0.004
 -0.000  -0.013   0.000  -0.003   0.007   0.004   0.003  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.044  -0.005  -0.037
 -0.001  -0.322   0.001  -0.135   0.004   0.151   0.155  -0.004  -0.170  -0.004   0.000   0.004   0.125   0.002   0.073   0.001
 -0.000  -0.348   0.001  -0.157   0.003   0.155   0.172  -0.004  -0.176  -0.005   0.000   0.005   0.123   0.002   0.070   0.005
  0.000   0.014  -0.000   0.003  -0.004  -0.004  -0.004   0.000   0.004   0.000   0.000  -0.000   0.002  -0.048   0.006   0.040
  0.001   0.351  -0.001   0.155  -0.004  -0.170  -0.176   0.004   0.191   0.005  -0.000  -0.006  -0.136  -0.002  -0.079  -0.001
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.242   0.002  -0.113  -0.002   0.125   0.123   0.002  -0.136  -0.004  -0.000   0.005   0.073   0.002   0.045   0.003
 -0.000  -0.006   0.000  -0.002   0.044   0.002   0.002  -0.048  -0.002  -0.000   0.002   0.000   0.002  -0.004   0.001   0.000
 -0.000  -0.137   0.001  -0.064  -0.005   0.073   0.070   0.006  -0.079  -0.002  -0.000   0.003   0.045   0.001   0.023   0.002
 -0.000  -0.010   0.000  -0.004  -0.037   0.001   0.005   0.040  -0.001  -0.000  -0.002   0.000   0.003   0.000   0.002  -0.003
  0.000   0.062  -0.000  -0.024  -0.001  -0.068   0.026   0.001   0.074  -0.001  -0.000  -0.003  -0.018  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.009  -0.008   0.000   0.009   0.000  -0.000  -0.000  -0.002  -0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004   0.000  -0.005  -0.004   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.004  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.001  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.003   0.000  -0.005  -0.000
  0.000  -0.000  -0.000   0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002   0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.000   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      0.0089: real time      0.0089
    FORNL :  cpu time      0.2804: real time      0.2811
    STRESS:  cpu time      2.9441: real time      2.9510
    FORCOR:  cpu time      0.4447: real time      0.4457
    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   960.84594   960.84594   960.84594
  Ewald    -226.57822 -1811.09259 -1803.61171   943.99125  1071.39476   796.94703
  Hartree 22860.95463 21376.64973 21364.43386   949.11379   990.60579   715.37452
  E(xc)   -4580.84139 -4580.91415 -4580.21097     0.31129    -0.22944     0.25025
  Local  -37983.64348-34920.23810-34921.65395 -1901.72442 -2057.06212 -1510.59814
  n-local   423.69521   429.75554   417.34392    -1.73428    10.02933     2.35456
  augment  3759.74316  3761.00447  3763.15553     2.40940    -0.56081     0.41749
  Kinetic 14784.67127 14783.01244 14798.38596     7.51341   -14.15706    -4.82713
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.15289    -0.97673    -1.31142    -0.11955     0.02045    -0.08142
  in kB      -0.77535    -0.65688    -0.88197    -0.08040     0.01376    -0.05476
  external pressure =       -0.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2382.32
      direct lattice vectors                 reciprocal lattice vectors
    13.704259091  0.063554528  0.033486894     0.072776692  0.041909632 -0.000423606
    -6.801592059 11.811503577  0.043439462    -0.000390475  0.084440062 -0.000459241
     0.039362269  0.080015841 14.678953229    -0.000164869 -0.000345492  0.068127074

  length of vectors
    13.704447372 13.629936106 14.679224088     0.083982400  0.084442214  0.068128150


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.595E+03 -.444E+03   0.106E+04 -.601E+03 0.444E+03   -.313E+01 0.624E+01 0.106E+00
   -.987E+02 0.194E+03 -.255E+03   0.101E+03 -.189E+03 0.255E+03   -.252E+01 -.475E+01 -.327E+00
   -.252E+03 0.178E+03 -.993E+02   0.257E+03 -.170E+03 0.101E+03   -.516E+01 -.819E+01 -.221E+01
   0.247E+03 -.164E+03 0.152E+03   -.252E+03 0.156E+03 -.154E+03   0.530E+01 0.814E+01 0.214E+01
   0.210E+03 -.144E+03 0.234E+03   -.213E+03 0.138E+03 -.234E+03   0.345E+01 0.566E+01 0.387E+00
   0.202E+03 -.162E+03 0.242E+03   -.205E+03 0.155E+03 -.241E+03   0.302E+01 0.760E+01 -.157E+01
   0.307E+03 -.890E+02 0.259E+03   -.310E+03 0.831E+02 -.257E+03   0.301E+01 0.586E+01 -.228E+01
   -.426E+02 -.310E+02 -.406E+03   0.442E+02 0.374E+02 0.407E+03   -.160E+01 -.643E+01 -.114E+01
   -.293E+03 0.165E+03 -.169E+03   0.295E+03 -.157E+03 0.168E+03   -.269E+01 -.779E+01 0.165E+01
   -.199E+03 -.129E+03 0.830E+02   0.198E+03 0.128E+03 -.822E+02   0.657E+00 0.156E+01 -.857E+00
   0.278E+03 -.458E+02 0.114E+03   -.277E+03 0.456E+02 -.113E+03   -.363E+00 0.107E+00 -.705E+00
   -.484E+02 0.115E+03 0.220E+02   0.454E+02 -.118E+03 -.246E+02   0.300E+01 0.240E+01 0.262E+01
   -.294E+03 0.349E+02 -.155E+03   0.294E+03 -.346E+02 0.154E+03   0.240E+00 -.289E+00 0.883E+00
   0.656E+02 -.189E+03 -.146E+03   -.616E+02 0.193E+03 0.150E+03   -.391E+01 -.349E+01 -.344E+01
   0.197E+03 0.124E+03 -.122E+03   -.196E+03 -.123E+03 0.121E+03   -.776E+00 -.150E+01 0.898E+00
   -.718E+02 0.284E+03 0.186E+03   0.659E+02 -.282E+03 -.190E+03   0.594E+01 -.215E+01 0.345E+01
   -.703E+01 -.278E+03 0.391E+03   0.989E+01 0.275E+03 -.387E+03   -.285E+01 0.307E+01 -.447E+01
   -.245E+03 -.147E+03 0.275E+03   0.247E+03 0.146E+03 -.267E+03   -.256E+01 0.463E+00 -.749E+01
   0.114E+02 0.345E+03 0.238E+03   -.132E+02 -.337E+03 -.240E+03   0.179E+01 -.841E+01 0.163E+01
   0.223E+02 -.360E+03 -.263E+03   -.209E+02 0.353E+03 0.264E+03   -.141E+01 0.701E+01 -.742E+00
   0.182E+03 0.138E+03 -.295E+03   -.185E+03 -.138E+03 0.287E+03   0.265E+01 -.860E+00 0.766E+01
   -.111E+02 -.276E+03 -.719E+02   0.171E+02 0.274E+03 0.748E+02   -.608E+01 0.216E+01 -.295E+01
   0.264E+03 0.228E+03 -.152E+03   -.268E+03 -.225E+03 0.143E+03   0.371E+01 -.309E+01 0.873E+01
   -.158E+02 -.104E+03 -.797E+02   0.160E+02 0.105E+03 0.801E+02   -.222E+00 -.627E+00 -.416E+00
   -.149E+02 -.126E+03 -.128E+03   0.150E+02 0.125E+03 0.132E+03   -.133E+00 0.175E+01 -.462E+01
   0.140E+03 0.413E+02 -.112E+03   -.144E+03 -.417E+02 0.109E+03   0.368E+01 0.415E+00 0.259E+01
   0.137E+03 0.414E+02 -.486E+02   -.139E+03 -.394E+02 0.448E+02   0.249E+01 -.207E+01 0.391E+01
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 -----------------------------------------------------------------------------------------------
   -.845E+01 0.381E+01 -.481E+01   -.568E-12 0.171E-12 -.227E-12   0.844E+01 -.410E+01 0.545E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.50107      6.55954      9.85332        -0.038178     -0.010172      0.036590
      1.55347      5.23000     11.36015        -0.003857     -0.001134      0.000930
      8.42859      1.29607      6.44307        -0.021065     -0.024475     -0.008300
     -1.49230     10.67727      8.28816         0.019172      0.028166      0.003766
      5.38979      6.71501      3.33122        -0.007441     -0.006770     -0.015285
     -2.99946      8.00656      8.17434         0.003259     -0.004279      0.003464
      3.74852      4.06924      3.39603         0.005042      0.005292      0.004035
      3.19365      7.88945     11.31158        -0.016803      0.007353     -0.010331
      9.94114      3.95638      6.56896         0.028325     -0.009777      0.025014
     -3.63821     11.87106     13.19084        -0.007622     -0.003642      0.001028
     -1.50479      2.76534     13.09091        -0.007190     -0.016068      0.002464
      5.38006      9.18641     13.22250         0.008107      0.001424      0.001090
      8.44154      9.18952      1.64970         0.010645      0.000748     -0.002971
      1.56557      2.76938      1.50140        -0.001915     -0.002232      0.001140
     10.57488      0.08433      1.54902         0.005607     -0.005406     -0.000894
     -1.49716      5.27846      8.22053         0.006072      0.009762      0.004600
      3.14963      7.86714      8.25041         0.005767     -0.004048     -0.000042
      9.96552      3.91667      3.40955        -0.001829     -0.006135     -0.004026
      5.28487      1.31948      3.42211        -0.000066     -0.004458     -0.015370
      1.65648     10.64078     11.29037        -0.002209     -0.019851      0.014052
     -3.02716      8.03660     11.32288         0.002283      0.002513     -0.000781
      8.43565      6.68613      6.52443         0.004501     -0.002283      0.005673
      3.79891      4.09981      6.44140        -0.003472      0.019350     -0.002999
     -1.50280      2.69510      1.60570         0.015131     -0.024391     -0.021151
     -1.42773     10.73439     11.41333         0.021537      0.017750     -0.031849
     -1.46313      5.30468     11.42631         0.039664     -0.018451     -0.015470
      5.36165      1.31745      6.51650         0.037479     -0.051349     -0.008553
      5.38337      9.16202      1.66796        -0.008584     -0.057783     -0.000288
      5.39493      6.80201      6.42583        -0.013780      0.033179     -0.013645
     -3.68608     11.80342      1.58075         0.024752      0.018074     -0.009686
      1.54154      5.16870      8.27043        -0.046257      0.008450      0.027306
      1.57758     10.66381      8.21666        -0.004755     -0.013655     -0.021089
      8.36639      1.22398      3.31347         0.019559     -0.018576      0.020983
      8.44081      9.25859     13.13081        -0.023646      0.035628     -0.007781
      8.41166      6.65133      3.30450        -0.048339      0.024266     -0.029192
     10.63177      0.14920     13.15398        -0.006196      0.014822      0.010163
      1.55349      2.79171     13.04905        -0.013642      0.029570     -0.027202
     11.71871      1.32920      1.93110         0.001498      0.011584      0.005598
     -1.87624      9.32557     11.72058        -0.003902     -0.008965      0.001636
      0.03529      5.50474     11.88947         0.000865     -0.008941     -0.006226
     -1.80076      6.95076      8.01070         0.002010     -0.002388      0.008186
      1.92443      6.63543      8.10499        -0.003988     -0.003231      0.002276
      6.86260      1.54712      6.86451        -0.001666      0.000800     -0.008812
      4.90924     10.88167     13.17668         0.015111     -0.008579      0.017762
      6.78879      9.49558      2.14937         0.001115      0.007133      0.001045
     -4.78590     10.62799     12.81078        -0.002189     -0.018347     -0.003963
      8.82072      2.62833      2.99144         0.004574      0.004477     -0.011083
      5.02150      5.34286      6.61672        -0.000284     -0.018373      0.012191
      4.92961      2.97208      3.36724         0.000804     -0.002043      0.006637
      2.01939      8.98157     11.25008        -0.018842      0.031665     -0.013345
      0.07902     10.41736      7.87461         0.000634      0.004913      0.004867
      8.74659      5.01512      6.73846        -0.010677      0.013722     -0.007897
      0.14422      2.45966     12.57317         0.015345      0.005003      0.004033
      2.04633      1.07985      1.55614        -0.003948     -0.008336     -0.008941
      6.91884      6.46477      2.81854         0.012343      0.008941      0.020130
     11.32678      3.77705      2.34339        -0.009289      0.011128      0.008374
     -2.28778     11.77657     12.09590        -0.007292      0.001175      0.006681
     -2.05340      4.17958     12.25760        -0.005777      0.007030     -0.004179
     11.16854      4.20818      7.54385        -0.017401      0.003340     -0.016971
      4.34024      7.74427      6.99127        -0.010712     -0.013160      0.037664
      4.84933      0.26212      7.52648         0.004235     -0.004859     -0.009550
      4.30188      8.18084     12.40200         0.005473      0.023940      0.023031
      4.80337      8.02957      2.56219         0.021523      0.007291     -0.000106
      4.26539      0.30177      2.47816        -0.009581      0.007302     -0.003351
     -4.21657      7.75422      7.18716         0.000956     -0.008221     -0.004515
      2.12976      3.92362     12.14547        -0.010596     -0.001934      0.007929
      2.61875      3.80139      2.31163         0.000970     -0.010596     -0.002889
      2.68194     11.62191     12.26232         0.009816     -0.020731     -0.003240
      9.00913      7.78593      2.48736         0.001415     -0.009565      0.008793
      2.08828     11.69886      7.18758        -0.008482      0.011589      0.000343
      2.57682      4.24327      7.67046         0.015839     -0.005593     -0.018316
     -4.37603      8.18251     12.40184         0.016810     -0.012434     -0.008757
      9.23048      0.17182      2.64808        -0.001085      0.004366     -0.000901
     -0.07093      2.83385      2.08935        -0.005826      0.000595     -0.000832
      0.01744     10.94846     11.79822         0.002784     -0.003702      0.001298
     -2.17599      6.58631     11.76559        -0.011333      0.012236     -0.006616
      0.16714      4.91167      7.71603         0.026447     -0.000227      0.001541
      2.33524      9.39460      7.97238        -0.014620      0.031327      0.009055
      4.61328      2.58144      6.78642        -0.008891      0.010053     -0.007831
      7.01293      9.11464     12.62931         0.006105     -0.002156      0.003268
      4.46581     10.34150      1.87179        -0.004381      0.025291     -0.017249
      2.46894      1.61077     12.84212         0.005424     -0.019021      0.008605
      9.12587      5.37174      2.95587         0.014009     -0.012569      0.007583
      6.76530      7.10192      6.97037        -0.000339     -0.002005      0.013216
      6.92696      0.99556      2.92612        -0.022800      0.003340     -0.010770
     -2.37575      9.50100      7.76658        -0.005324     -0.000230     -0.002670
      2.49030      6.45560     11.66847        -0.018850     -0.027893      0.001441
      4.45654      5.50069      2.99281         0.020967      0.032280      0.004885
     11.23148      1.46829     12.68231         0.012770      0.008030     -0.001667
     -4.30282     10.49056      2.04372        -0.012589     -0.019797      0.001988
      9.32162      2.46052      6.97423         0.005657      0.005924      0.001389
     -1.58476      2.96243      0.10464         0.002242     -0.009328      0.013377
     -1.56444     11.00345      9.87216         0.003950     -0.007772      0.006141
     -1.46098      4.95020      9.96633        -0.004265     -0.001288      0.016059
      3.87061      7.78507      9.82253         0.024049     -0.016825     -0.021172
      5.23050      0.76542      5.11856         0.005140      0.008749      0.020925
      5.37929      8.65751      0.24223         0.017582      0.004515      0.016908
     -3.13038     11.65339      0.15596        -0.012623     -0.008135      0.003483
     10.40458      3.82291      5.03627        -0.003146     -0.004509     -0.008736
      5.41004      7.12938      4.89423        -0.001909     -0.010312      0.009495
     -3.47441      8.14221      9.70066        -0.002468      0.004068     -0.009166
      1.52035      4.81769      9.79646        -0.001535      0.004019     -0.003859
      3.14070      4.18431      4.87895         0.005373      0.002903     -0.002252
     10.07776      0.30306     14.57820         0.005119      0.006719     -0.004779
      8.50695      8.99137     14.63238         0.000135      0.008350      0.004550
      8.50105      0.97867      4.85839        -0.006912      0.017365     -0.003630
      1.71028     11.23439      9.60680        -0.004573      0.005066     -0.013822
      1.55805      3.29496     14.47392        -0.007846      0.000785      0.003667
      8.40551      6.98825      4.76733         0.006796      0.003639      0.006650
 -----------------------------------------------------------------------------------
    total drift:                               -0.008895     -0.288176      0.637288


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96578147 eV

  energy  without entropy=    -1008.96578147  energy(sigma->0) =    -1008.96578147
 
 d Force = 0.1791762E-04[-0.145E-04, 0.504E-04]  d Energy = 0.5238170E-04-0.345E-04
 d Force =-0.1989965E+01[-0.199E+01,-0.199E+01]  d Ewald  =-0.1861395E+01-0.129E+00


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


    POTLOK:  cpu time      2.4269: real time      2.4327


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


 stress matrix after NEB project (eV)
     -1.15289     -0.11651     -0.08142
     -0.11955     -0.97673      0.01735
     -0.08055      0.02045     -1.31142
  FORCES: max atom, RMS     0.064145    0.024209
  FORCE total and by dimension    0.252746    0.057783
  Stress total and by dimension    2.011135    1.311417


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


    WAVPRE:  cpu time      0.0203: real time      0.0205
    FEWALD:  cpu time      0.0020: real time      0.0020
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      45222.17 KBytes
  max/ min on nodes  :       1538.53        989.70

    ORTHCH:  cpu time      0.1783: real time      0.1788
    POTLOK:  cpu time      2.4043: real time      2.4099
    EDDIAG:  cpu time      0.5790: real time      0.5804
     LOOP+:  cpu time     55.6471: real time     55.7849


--------------------------------------- Ionic step       10  -------------------------------------------




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


    TRIAL :  cpu time      3.1629: real time      3.1704
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1705: real time      3.1779

 eigenvalue-minimisations  :  3140
 total energy-change (2. order) :-0.4294474E-05  (-0.6147365E-03)
 number of electron     771.0000085 magnetization       1.0000000
 augmentation part      164.3562441 magnetization       0.0528809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.87633393
  Ewald energy   TEWEN  =     -3840.30745746
  -Hartree energ DENC   =    -65603.39362541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37599385
  PAW double counting   =     84538.61642428   -91973.06460349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.34568795
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96578065 eV

  energy without entropy =    -1008.96578065  energy(sigma->0) =    -1008.96578065


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




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


    TRIAL :  cpu time      2.6707: real time      2.6770
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6716: real time      2.6784

 eigenvalue-minimisations  :  2220
 total energy-change (2. order) :-0.1241021E-04  (-0.1240897E-04)
 number of electron     771.0000085 magnetization       1.0000000
 augmentation part      164.3562441 magnetization       0.0528809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.87633393
  Ewald energy   TEWEN  =     -3840.30745746
  -Hartree energ DENC   =    -65603.39362541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37599385
  PAW double counting   =     84538.61642428   -91973.06460349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.34570036
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96579306 eV

  energy without entropy =    -1008.96579306  energy(sigma->0) =    -1008.96579306


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




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


    TRIAL :  cpu time      2.0756: real time      2.0805
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0769: real time      2.0822

 eigenvalue-minimisations  :  1470
 total energy-change (2. order) :-0.1505468E-05  (-0.1506216E-05)
 number of electron     771.0000085 magnetization       1.0000000
 augmentation part      164.3562441 magnetization       0.0528809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.87633393
  Ewald energy   TEWEN  =     -3840.30745746
  -Hartree energ DENC   =    -65603.39362541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37599385
  PAW double counting   =     84538.61642428   -91973.06460349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.34570186
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96579456 eV

  energy without entropy =    -1008.96579456  energy(sigma->0) =    -1008.96579456


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




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


    TRIAL :  cpu time      1.8810: real time      1.8855
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8823: real time      1.8871

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1951848E-06  (-0.1945623E-06)
 number of electron     771.0000085 magnetization       1.0000000
 augmentation part      164.3562441 magnetization       0.0528809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.87633393
  Ewald energy   TEWEN  =     -3840.30745746
  -Hartree energ DENC   =    -65603.39362541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37599385
  PAW double counting   =     84538.61642428   -91973.06460349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.34570206
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96579476 eV

  energy without entropy =    -1008.96579476  energy(sigma->0) =    -1008.96579476


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




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


    TRIAL :  cpu time      1.7685: real time      1.7727
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      1.9274: real time      1.9325

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.1062872E-06  (-0.1075411E-06)
 number of electron     771.0000083 magnetization       1.0000000
 augmentation part      164.3568787 magnetization       0.0521769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.87633393
  Ewald energy   TEWEN  =     -3840.30745746
  -Hartree energ DENC   =    -65603.39362541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37599385
  PAW double counting   =     84538.61642428   -91973.06460349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.34570216
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96579487 eV

  energy without entropy =    -1008.96579487  energy(sigma->0) =    -1008.96579487


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5121: real time      0.5134
    SETDIJ:  cpu time      1.8778: real time      1.8822
    TRIAL :  cpu time      2.0976: real time      2.1028
    CORREC:  cpu time      3.5321: real time      3.5410
    CHARGE:  cpu time      0.1614: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      8.1820: real time      8.2024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2911185E-04  (-0.2047532E-05)
 number of electron     771.0000083 magnetization       1.0000000
 augmentation part      164.3564618 magnetization       0.0521651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.87633393
  Ewald energy   TEWEN  =     -3840.30745746
  -Hartree energ DENC   =    -65603.63000007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39664808
  PAW double counting   =     84538.56164602   -91972.94477625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.19505983
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96582398 eV

  energy without entropy =    -1008.96582398  energy(sigma->0) =    -1008.96582398


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5048: real time      0.5060
    SETDIJ:  cpu time      1.9295: real time      1.9341
    TRIAL :  cpu time      2.0222: real time      2.0275
    CORREC:  cpu time      3.4536: real time      3.4630
    EDDIAG:  cpu time      0.5997: real time      0.6011
    CHARGE:  cpu time      0.1903: real time      0.1908
    --------------------------------------------
      LOOP:  cpu time      8.7011: real time      8.7237

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2289205E-05  (-0.8570696E-07)
 number of electron     771.0000083 magnetization       1.0000000
 augmentation part      164.3564261 magnetization       0.0521643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.87633393
  Ewald energy   TEWEN  =     -3840.30745746
  -Hartree energ DENC   =    -65603.55906116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39376262
  PAW double counting   =     84538.50889536   -91972.85867655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.29646461
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96582627 eV

  energy without entropy =    -1008.96582627  energy(sigma->0) =    -1008.96582627


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


  average scaling for gradient   0.8846


 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 -85.8920       2 -53.9240       3 -54.2142       4 -54.2329       5 -53.7834
       6 -51.7297       7 -51.9407       8 -52.4177       9 -51.7281      10-106.0317
      11-105.9109      12-105.5056      13-105.8831      14-105.4018      15-106.0371
      16-104.8023      17-106.0230      18-105.3627      19-105.6727      20-105.8175
      21-105.3566      22-104.7998      23-105.6353      24 -84.9076      25 -85.5399
      26 -85.2309      27 -86.0701      28 -85.4328      29 -85.2468      30 -85.0410
      31 -85.2913      32 -86.1407      33 -85.5306      34 -84.9062      35 -85.1922
      36 -85.0815      37 -85.4372      38-125.3229      39-125.5308      40-126.2581
      41-123.5505      42-125.5549      43-126.8440      44-125.2933      45-125.5867
      46-125.3101      47-125.5323      48-125.4003      49-123.9611      50-124.2694
      51-126.8818      52-123.5064      53-125.5803      54-125.2648      55-126.2031
      56-125.0711      57-125.6074      58-125.3757      59-123.4741      60-125.4828
      61-126.7588      62-124.1298      63-126.2400      64-125.3405      65-123.4656
      66-126.2800      67-123.8123      68-125.4106      69-125.3463      70-126.7931
      71-125.4289      72-125.0635      73-125.6152      74-125.0621      75-125.5858
      76-125.3465      77-125.0789      78-126.0608      79-125.9366      80-125.0792
      81-125.6752      82-125.6614      83-125.3106      84-125.0585      85-125.5515
      86-125.1180      87-125.3100      88-125.0539      89-125.3141      90-125.2945
      91-125.1142      92-125.3168      93-126.6304      94-125.1901      95-124.8488
      96-125.9289      97-125.4718      98-125.3481      99-123.6889     100-126.2156
     101-123.6864     102-126.3070     103-123.7946     104-125.3690     105-125.2952
     106-126.6303     107-125.9803     108-125.4466     109-125.1406
 
 
 
 E-fermi :   1.7168     XC(G=0):  -6.4953     alpha+bet : -5.9033

 Fermi energy:         1.7167934126

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1788      1.00000
      2    -140.1650      1.00000
      3    -139.8687      1.00000
      4    -139.7298      1.00000
      5    -138.3523      1.00000
      6    -137.8757      1.00000
      7    -137.6631      1.00000
      8    -137.6622      1.00000
      9    -113.2784      1.00000
     10    -106.8612      1.00000
     11    -106.8560      1.00000
     12    -106.8480      1.00000
     13    -106.7336      1.00000
     14    -106.7076      1.00000
     15    -106.6418      1.00000
     16    -106.4962      1.00000
     17    -106.4599      1.00000
     18    -106.3293      1.00000
     19    -106.2242      1.00000
     20    -106.1857      1.00000
     21    -106.1799      1.00000
     22    -105.6263      1.00000
     23    -105.6237      1.00000
     24     -94.4318      1.00000
     25     -94.4144      1.00000
     26     -94.4121      1.00000
     27     -94.3958      1.00000
     28     -94.3476      1.00000
     29     -94.3324      1.00000
     30     -94.1088      1.00000
     31     -94.0988      1.00000
     32     -94.0554      1.00000
     33     -93.9692      1.00000
     34     -93.9582      1.00000
     35     -93.9110      1.00000
     36     -92.5936      1.00000
     37     -92.5682      1.00000
     38     -92.5454      1.00000
     39     -92.1247      1.00000
     40     -92.0815      1.00000
     41     -92.0670      1.00000
     42     -91.9242      1.00000
     43     -91.9225      1.00000
     44     -91.8610      1.00000
     45     -91.8604      1.00000
     46     -91.8508      1.00000
     47     -91.8504      1.00000
     48     -69.2510      1.00000
     49     -69.1789      1.00000
     50     -69.1274      1.00000
     51     -66.6029      1.00000
     52     -66.5959      1.00000
     53     -66.5939      1.00000
     54     -66.5888      1.00000
     55     -66.5840      1.00000
     56     -66.5816      1.00000
     57     -66.5794      1.00000
     58     -66.5751      1.00000
     59     -66.5553      1.00000
     60     -66.4750      1.00000
     61     -66.4670      1.00000
     62     -66.4495      1.00000
     63     -66.4468      1.00000
     64     -66.4391      1.00000
     65     -66.4200      1.00000
     66     -66.3977      1.00000
     67     -66.3706      1.00000
     68     -66.3425      1.00000
     69     -66.2520      1.00000
     70     -66.2267      1.00000
     71     -66.2109      1.00000
     72     -66.2005      1.00000
     73     -66.1952      1.00000
     74     -66.1529      1.00000
     75     -66.0854      1.00000
     76     -66.0650      1.00000
     77     -66.0238      1.00000
     78     -65.9813      1.00000
     79     -65.9621      1.00000
     80     -65.9418      1.00000
     81     -65.9367      1.00000
     82     -65.9203      1.00000
     83     -65.9164      1.00000
     84     -65.9138      1.00000
     85     -65.8815      1.00000
     86     -65.8749      1.00000
     87     -65.3970      1.00000
     88     -65.3957      1.00000
     89     -65.3573      1.00000
     90     -65.3514      1.00000
     91     -65.3087      1.00000
     92     -65.3081      1.00000
     93     -25.6783      1.00000
     94     -25.3622      1.00000
     95     -24.9661      1.00000
     96     -24.9583      1.00000
     97     -24.9399      1.00000
     98     -24.8908      1.00000
     99     -24.6889      1.00000
    100     -24.6408      1.00000
    101     -24.5461      1.00000
    102     -24.4915      1.00000
    103     -24.3396      1.00000
    104     -24.3143      1.00000
    105     -24.2017      1.00000
    106     -24.1781      1.00000
    107     -23.9227      1.00000
    108     -23.3547      1.00000
    109     -23.3102      1.00000
    110     -23.1727      1.00000
    111     -23.1161      1.00000
    112     -22.9536      1.00000
    113     -22.8849      1.00000
    114     -22.8602      1.00000
    115     -22.7229      1.00000
    116     -22.6521      1.00000
    117     -22.5883      1.00000
    118     -22.5455      1.00000
    119     -22.5033      1.00000
    120     -22.4333      1.00000
    121     -22.3883      1.00000
    122     -22.3448      1.00000
    123     -22.2879      1.00000
    124     -22.2593      1.00000
    125     -22.2535      1.00000
    126     -22.2380      1.00000
    127     -22.2292      1.00000
    128     -22.1824      1.00000
    129     -22.1580      1.00000
    130     -22.1287      1.00000
    131     -22.0313      1.00000
    132     -21.9999      1.00000
    133     -21.9902      1.00000
    134     -21.9854      1.00000
    135     -21.9779      1.00000
    136     -21.9768      1.00000
    137     -21.9587      1.00000
    138     -21.9438      1.00000
    139     -21.9128      1.00000
    140     -21.9075      1.00000
    141     -21.8905      1.00000
    142     -21.8654      1.00000
    143     -21.8469      1.00000
    144     -21.8161      1.00000
    145     -21.8122      1.00000
    146     -21.7692      1.00000
    147     -21.7625      1.00000
    148     -21.7455      1.00000
    149     -21.7269      1.00000
    150     -21.7052      1.00000
    151     -21.6745      1.00000
    152     -21.6623      1.00000
    153     -21.3162      1.00000
    154     -20.7405      1.00000
    155     -20.6426      1.00000
    156     -20.5538      1.00000
    157     -20.4458      1.00000
    158     -20.3642      1.00000
    159     -20.0388      1.00000
    160     -19.9872      1.00000
    161     -19.8171      1.00000
    162     -19.7630      1.00000
    163     -19.7139      1.00000
    164     -19.5503      1.00000
    165     -14.1131      1.00000
    166     -13.2850      1.00000
    167     -13.2486      1.00000
    168     -13.1566      1.00000
    169     -13.0326      1.00000
    170     -12.6070      1.00000
    171     -12.1885      1.00000
    172     -12.1338      1.00000
    173     -12.0836      1.00000
    174     -12.0296      1.00000
    175     -11.8230      1.00000
    176     -11.8095      1.00000
    177     -11.7769      1.00000
    178     -11.5192      1.00000
    179     -11.3998      1.00000
    180     -10.8380      1.00000
    181     -10.8224      1.00000
    182     -10.7829      1.00000
    183     -10.7057      1.00000
    184     -10.4865      1.00000
    185     -10.3129      1.00000
    186     -10.2596      1.00000
    187     -10.2202      1.00000
    188     -10.1579      1.00000
    189     -10.0341      1.00000
    190      -9.9997      1.00000
    191      -9.9596      1.00000
    192      -9.8718      1.00000
    193      -9.7875      1.00000
    194      -9.7745      1.00000
    195      -9.7095      1.00000
    196      -9.5724      1.00000
    197      -9.5409      1.00000
    198      -9.5134      1.00000
    199      -9.4098      1.00000
    200      -9.3654      1.00000
    201      -9.3269      1.00000
    202      -9.2617      1.00000
    203      -9.1634      1.00000
    204      -9.1438      1.00000
    205      -9.0796      1.00000
    206      -9.0412      1.00000
    207      -9.0030      1.00000
    208      -8.9220      1.00000
    209      -8.9135      1.00000
    210      -8.8868      1.00000
    211      -8.8527      1.00000
    212      -8.8466      1.00000
    213      -8.8320      1.00000
    214      -8.7949      1.00000
    215      -8.7276      1.00000
    216      -8.6706      1.00000
    217      -8.5897      1.00000
    218      -8.5458      1.00000
    219      -8.5122      1.00000
    220      -8.4622      1.00000
    221      -8.4384      1.00000
    222      -8.4117      1.00000
    223      -8.2893      1.00000
    224      -8.2287      1.00000
    225      -7.9721      1.00000
    226      -7.9599      1.00000
    227      -7.6115      1.00000
    228      -7.5951      1.00000
    229      -7.4219      1.00000
    230      -7.3759      1.00000
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    520       9.4532      0.00000
 Fermi energy:         1.7167934126

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1788      1.00000
      2    -140.1649      1.00000
      3    -139.8685      1.00000
      4    -139.7299      1.00000
      5    -138.3515      1.00000
      6    -137.8757      1.00000
      7    -137.6632      1.00000
      8    -137.6622      1.00000
      9    -113.1431      1.00000
     10    -106.8612      1.00000
     11    -106.8560      1.00000
     12    -106.8475      1.00000
     13    -106.7336      1.00000
     14    -106.7076      1.00000
     15    -106.6417      1.00000
     16    -106.4962      1.00000
     17    -106.4599      1.00000
     18    -106.3292      1.00000
     19    -106.2242      1.00000
     20    -106.1857      1.00000
     21    -106.1799      1.00000
     22    -105.6263      1.00000
     23    -105.6237      1.00000
     24     -94.4318      1.00000
     25     -94.4144      1.00000
     26     -94.4121      1.00000
     27     -94.3958      1.00000
     28     -94.3476      1.00000
     29     -94.3324      1.00000
     30     -94.1088      1.00000
     31     -94.0989      1.00000
     32     -94.0553      1.00000
     33     -93.9691      1.00000
     34     -93.9581      1.00000
     35     -93.9110      1.00000
     36     -92.5934      1.00000
     37     -92.5685      1.00000
     38     -92.5450      1.00000
     39     -92.1247      1.00000
     40     -92.0815      1.00000
     41     -92.0672      1.00000
     42     -91.9242      1.00000
     43     -91.9225      1.00000
     44     -91.8610      1.00000
     45     -91.8604      1.00000
     46     -91.8508      1.00000
     47     -91.8504      1.00000
     48     -69.0835      1.00000
     49     -69.0398      1.00000
     50     -68.9957      1.00000
     51     -66.6029      1.00000
     52     -66.5959      1.00000
     53     -66.5934      1.00000
     54     -66.5888      1.00000
     55     -66.5840      1.00000
     56     -66.5809      1.00000
     57     -66.5794      1.00000
     58     -66.5751      1.00000
     59     -66.5544      1.00000
     60     -66.4750      1.00000
     61     -66.4670      1.00000
     62     -66.4495      1.00000
     63     -66.4468      1.00000
     64     -66.4391      1.00000
     65     -66.4200      1.00000
     66     -66.3975      1.00000
     67     -66.3706      1.00000
     68     -66.3424      1.00000
     69     -66.2520      1.00000
     70     -66.2268      1.00000
     71     -66.2109      1.00000
     72     -66.2005      1.00000
     73     -66.1952      1.00000
     74     -66.1530      1.00000
     75     -66.0854      1.00000
     76     -66.0650      1.00000
     77     -66.0237      1.00000
     78     -65.9813      1.00000
     79     -65.9622      1.00000
     80     -65.9418      1.00000
     81     -65.9367      1.00000
     82     -65.9203      1.00000
     83     -65.9164      1.00000
     84     -65.9138      1.00000
     85     -65.8815      1.00000
     86     -65.8749      1.00000
     87     -65.3970      1.00000
     88     -65.3956      1.00000
     89     -65.3573      1.00000
     90     -65.3513      1.00000
     91     -65.3087      1.00000
     92     -65.3081      1.00000
     93     -25.6780      1.00000
     94     -25.3620      1.00000
     95     -24.9659      1.00000
     96     -24.9581      1.00000
     97     -24.9396      1.00000
     98     -24.8907      1.00000
     99     -24.6881      1.00000
    100     -24.6387      1.00000
    101     -24.5458      1.00000
    102     -24.4898      1.00000
    103     -24.3395      1.00000
    104     -24.3142      1.00000
    105     -24.2016      1.00000
    106     -24.1778      1.00000
    107     -23.9226      1.00000
    108     -23.3543      1.00000
    109     -23.3100      1.00000
    110     -23.1719      1.00000
    111     -23.1149      1.00000
    112     -22.9529      1.00000
    113     -22.8848      1.00000
    114     -22.8600      1.00000
    115     -22.7217      1.00000
    116     -22.6519      1.00000
    117     -22.5877      1.00000
    118     -22.5444      1.00000
    119     -22.5025      1.00000
    120     -22.4315      1.00000
    121     -22.3881      1.00000
    122     -22.3447      1.00000
    123     -22.2789      1.00000
    124     -22.2561      1.00000
    125     -22.2534      1.00000
    126     -22.2363      1.00000
    127     -22.2291      1.00000
    128     -22.1822      1.00000
    129     -22.1578      1.00000
    130     -22.1251      1.00000
    131     -22.0303      1.00000
    132     -21.9988      1.00000
    133     -21.9898      1.00000
    134     -21.9845      1.00000
    135     -21.9766      1.00000
    136     -21.9739      1.00000
    137     -21.9578      1.00000
    138     -21.9436      1.00000
    139     -21.9121      1.00000
    140     -21.9057      1.00000
    141     -21.8903      1.00000
    142     -21.8645      1.00000
    143     -21.8466      1.00000
    144     -21.8159      1.00000
    145     -21.8116      1.00000
    146     -21.7662      1.00000
    147     -21.7608      1.00000
    148     -21.7452      1.00000
    149     -21.7259      1.00000
    150     -21.7050      1.00000
    151     -21.6739      1.00000
    152     -21.6621      1.00000
    153     -21.2628      1.00000
    154     -20.7403      1.00000
    155     -20.6073      1.00000
    156     -20.5534      1.00000
    157     -20.4455      1.00000
    158     -20.3582      1.00000
    159     -20.0388      1.00000
    160     -19.9869      1.00000
    161     -19.8168      1.00000
    162     -19.7626      1.00000
    163     -19.7135      1.00000
    164     -19.5498      1.00000
    165     -14.1127      1.00000
    166     -13.2842      1.00000
    167     -13.2481      1.00000
    168     -13.1557      1.00000
    169     -13.0321      1.00000
    170     -12.6064      1.00000
    171     -12.1879      1.00000
    172     -12.1335      1.00000
    173     -12.0833      1.00000
    174     -12.0282      1.00000
    175     -11.8228      1.00000
    176     -11.8091      1.00000
    177     -11.7765      1.00000
    178     -11.5189      1.00000
    179     -11.3995      1.00000
    180     -10.8364      1.00000
    181     -10.8219      1.00000
    182     -10.7820      1.00000
    183     -10.7051      1.00000
    184     -10.4848      1.00000
    185     -10.3110      1.00000
    186     -10.2587      1.00000
    187     -10.2190      1.00000
    188     -10.1575      1.00000
    189     -10.0334      1.00000
    190      -9.9991      1.00000
    191      -9.9577      1.00000
    192      -9.8703      1.00000
    193      -9.7869      1.00000
    194      -9.7740      1.00000
    195      -9.7083      1.00000
    196      -9.5719      1.00000
    197      -9.5398      1.00000
    198      -9.5128      1.00000
    199      -9.4091      1.00000
    200      -9.3651      1.00000
    201      -9.3259      1.00000
    202      -9.2606      1.00000
    203      -9.1623      1.00000
    204      -9.1433      1.00000
    205      -9.0791      1.00000
    206      -9.0401      1.00000
    207      -9.0027      1.00000
    208      -8.9211      1.00000
    209      -8.9132      1.00000
    210      -8.8865      1.00000
    211      -8.8515      1.00000
    212      -8.8460      1.00000
    213      -8.8318      1.00000
    214      -8.7947      1.00000
    215      -8.7273      1.00000
    216      -8.6701      1.00000
    217      -8.5891      1.00000
    218      -8.5450      1.00000
    219      -8.5103      1.00000
    220      -8.4612      1.00000
    221      -8.4379      1.00000
    222      -8.4096      1.00000
    223      -8.2880      1.00000
    224      -8.2283      1.00000
    225      -7.9671      1.00000
    226      -7.9430      1.00000
    227      -7.6106      1.00000
    228      -7.5881      1.00000
    229      -7.4209      1.00000
    230      -7.3734      1.00000
    231      -7.3634      1.00000
    232      -7.3118      1.00000
    233      -7.1522      1.00000
    234      -7.1359      1.00000
    235      -7.0682      1.00000
    236      -7.0367      1.00000
    237      -7.0029      1.00000
    238      -6.9568      1.00000
    239      -6.8485      1.00000
    240      -6.8194      1.00000
    241      -6.7620      1.00000
    242      -6.7143      1.00000
    243      -6.6653      1.00000
    244      -6.6330      1.00000
    245      -6.6112      1.00000
    246      -6.5710      1.00000
    247      -6.5519      1.00000
    248      -6.5322      1.00000
    249      -6.5156      1.00000
    250      -6.4909      1.00000
    251      -6.4837      1.00000
    252      -6.4678      1.00000
    253      -6.4274      1.00000
    254      -6.4024      1.00000
    255      -6.3842      1.00000
    256      -6.3690      1.00000
    257      -6.3654      1.00000
    258      -6.3145      1.00000
    259      -6.2913      1.00000
    260      -6.2862      1.00000
    261      -6.2582      1.00000
    262      -6.1806      1.00000
    263      -6.1457      1.00000
    264      -6.1019      1.00000
    265      -6.0855      1.00000
    266      -5.9761      1.00000
    267      -5.9261      1.00000
    268      -5.8917      1.00000
    269      -5.8687      1.00000
    270      -5.8540      1.00000
    271      -5.8492      1.00000
    272      -5.8281      1.00000
    273      -5.8052      1.00000
    274      -5.7916      1.00000
    275      -5.7478      1.00000
    276      -5.7148      1.00000
    277      -5.7039      1.00000
    278      -5.5855      1.00000
    279      -5.5230      1.00000
    280      -5.4914      1.00000
    281      -5.4713      1.00000
    282      -5.4524      1.00000
    283      -5.4360      1.00000
    284      -5.4104      1.00000
    285      -5.3974      1.00000
    286      -5.3592      1.00000
    287      -5.3547      1.00000
    288      -5.3396      1.00000
    289      -5.3293      1.00000
    290      -5.2955      1.00000
    291      -5.2783      1.00000
    292      -5.2564      1.00000
    293      -5.2406      1.00000
    294      -5.1931      1.00000
    295      -5.1602      1.00000
    296      -5.1534      1.00000
    297      -5.1437      1.00000
    298      -5.1286      1.00000
    299      -5.1180      1.00000
    300      -5.1139      1.00000
    301      -5.1007      1.00000
    302      -5.0885      1.00000
    303      -5.0707      1.00000
    304      -5.0416      1.00000
    305      -5.0202      1.00000
    306      -5.0060      1.00000
    307      -4.9666      1.00000
    308      -4.9607      1.00000
    309      -4.9175      1.00000
    310      -4.8746      1.00000
    311      -4.8637      1.00000
    312      -4.7881      1.00000
    313      -4.7700      1.00000
    314      -4.7114      1.00000
    315      -4.6684      1.00000
    316      -4.6470      1.00000
    317      -4.6255      1.00000
    318      -4.5856      1.00000
    319      -4.5391      1.00000
    320      -4.5191      1.00000
    321      -4.5046      1.00000
    322      -4.4795      1.00000
    323      -4.3991      1.00000
    324      -4.3506      1.00000
    325      -4.3437      1.00000
    326      -4.3018      1.00000
    327      -4.2972      1.00000
    328      -4.2813      1.00000
    329      -4.2248      1.00000
    330      -4.2146      1.00000
    331      -4.1875      1.00000
    332      -4.1686      1.00000
    333      -4.1291      1.00000
    334      -4.1044      1.00000
    335      -4.0854      1.00000
    336      -4.0622      1.00000
    337      -4.0490      1.00000
    338      -4.0375      1.00000
    339      -4.0266      1.00000
    340      -4.0093      1.00000
    341      -4.0008      1.00000
    342      -3.9534      1.00000
    343      -3.9251      1.00000
    344      -3.9075      1.00000
    345      -3.8775      1.00000
    346      -3.8550      1.00000
    347      -3.8496      1.00000
    348      -3.8261      1.00000
    349      -3.8061      1.00000
    350      -3.7987      1.00000
    351      -3.7840      1.00000
    352      -3.7404      1.00000
    353      -3.6746      1.00000
    354      -3.6574      1.00000
    355      -3.6243      1.00000
    356      -3.6005      1.00000
    357      -3.5594      1.00000
    358      -3.5393      1.00000
    359      -3.5096      1.00000
    360      -3.4908      1.00000
    361      -3.4535      1.00000
    362      -3.4043      1.00000
    363      -3.3787      1.00000
    364      -3.3708      1.00000
    365      -3.3698      1.00000
    366      -3.3208      1.00000
    367      -3.3030      1.00000
    368      -3.2559      1.00000
    369      -3.2394      1.00000
    370      -3.1927      1.00000
    371      -3.0179      1.00000
    372      -2.9285      1.00000
    373      -2.8684      1.00000
    374      -2.7702      1.00000
    375      -2.6651      1.00000
    376      -2.6274      1.00000
    377      -2.5969      1.00000
    378      -2.5320      1.00000
    379      -2.2121      1.00000
    380      -2.1342      1.00000
    381       0.3430      1.00000
    382       0.3884      1.00000
    383       0.3974      1.00000
    384       0.4437      1.00000
    385       0.6446      1.00000
    386       2.7063      0.00000
    387       3.4488      0.00000
    388       4.0392      0.00000
    389       4.1445      0.00000
    390       4.5564      0.00000
    391       4.6369      0.00000
    392       4.7062      0.00000
    393       4.7507      0.00000
    394       4.8849      0.00000
    395       5.0959      0.00000
    396       5.1729      0.00000
    397       5.2561      0.00000
    398       5.2841      0.00000
    399       5.3351      0.00000
    400       5.4116      0.00000
    401       5.4798      0.00000
    402       5.4960      0.00000
    403       5.5645      0.00000
    404       5.5849      0.00000
    405       5.6301      0.00000
    406       5.6994      0.00000
    407       5.9487      0.00000
    408       6.0323      0.00000
    409       6.1046      0.00000
    410       6.1714      0.00000
    411       6.1839      0.00000
    412       6.2314      0.00000
    413       6.2784      0.00000
    414       6.3219      0.00000
    415       6.3707      0.00000
    416       6.4200      0.00000
    417       6.4728      0.00000
    418       6.4790      0.00000
    419       6.5420      0.00000
    420       6.5627      0.00000
    421       6.5911      0.00000
    422       6.6061      0.00000
    423       6.6690      0.00000
    424       6.7063      0.00000
    425       6.7591      0.00000
    426       6.7756      0.00000
    427       6.7986      0.00000
    428       6.8287      0.00000
    429       6.8380      0.00000
    430       6.8655      0.00000
    431       6.8939      0.00000
    432       6.9235      0.00000
    433       6.9282      0.00000
    434       6.9374      0.00000
    435       6.9648      0.00000
    436       6.9838      0.00000
    437       7.0053      0.00000
    438       7.0381      0.00000
    439       7.0720      0.00000
    440       7.0975      0.00000
    441       7.1339      0.00000
    442       7.1548      0.00000
    443       7.1922      0.00000
    444       7.2135      0.00000
    445       7.2749      0.00000
    446       7.2819      0.00000
    447       7.3075      0.00000
    448       7.3533      0.00000
    449       7.3556      0.00000
    450       7.3818      0.00000
    451       7.4085      0.00000
    452       7.4396      0.00000
    453       7.4895      0.00000
    454       7.5021      0.00000
    455       7.5219      0.00000
    456       7.5435      0.00000
    457       7.5888      0.00000
    458       7.6243      0.00000
    459       7.6315      0.00000
    460       7.6399      0.00000
    461       7.6651      0.00000
    462       7.7140      0.00000
    463       7.7223      0.00000
    464       7.7349      0.00000
    465       7.7844      0.00000
    466       7.7905      0.00000
    467       7.8341      0.00000
    468       7.8431      0.00000
    469       7.8568      0.00000
    470       7.9309      0.00000
    471       7.9451      0.00000
    472       7.9562      0.00000
    473       7.9971      0.00000
    474       8.0325      0.00000
    475       8.0613      0.00000
    476       8.0955      0.00000
    477       8.1040      0.00000
    478       8.1278      0.00000
    479       8.1521      0.00000
    480       8.2103      0.00000
    481       8.2486      0.00000
    482       8.2638      0.00000
    483       8.2662      0.00000
    484       8.2929      0.00000
    485       8.3535      0.00000
    486       8.3945      0.00000
    487       8.4039      0.00000
    488       8.4355      0.00000
    489       8.4801      0.00000
    490       8.5381      0.00000
    491       8.5580      0.00000
    492       8.5904      0.00000
    493       8.6046      0.00000
    494       8.6548      0.00000
    495       8.6653      0.00000
    496       8.7266      0.00000
    497       8.7383      0.00000
    498       8.7510      0.00000
    499       8.7706      0.00000
    500       8.8251      0.00000
    501       8.8342      0.00000
    502       8.8688      0.00000
    503       8.8852      0.00000
    504       8.8990      0.00000
    505       8.9202      0.00000
    506       8.9493      0.00000
    507       8.9852      0.00000
    508       9.0040      0.00000
    509       9.0310      0.00000
    510       9.1282      0.00000
    511       9.1479      0.00000
    512       9.2043      0.00000
    513       9.2395      0.00000
    514       9.2533      0.00000
    515       9.2662      0.00000
    516       9.2811      0.00000
    517       9.3331      0.00000
    518       9.3601      0.00000
    519       9.4136      0.00000
    520       9.4604      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
-79.956  15.922 -16.220  -0.014   0.013  -0.002  -0.013   0.011
 15.922   3.732  -6.564   0.009  -0.002  -0.006   0.009  -0.001
-16.220  -6.564  15.483  -0.011   0.003   0.008  -0.003   0.002
 -0.014   0.009  -0.011 -72.762  -0.012  -0.004 -63.445  -0.010
  0.013  -0.002   0.003  -0.012 -72.795  -0.009  -0.010 -63.475
 -0.002  -0.006   0.008  -0.004  -0.009 -72.770  -0.004  -0.007
 -0.013   0.009  -0.003 -63.445  -0.010  -0.004 -55.375  -0.008
  0.011  -0.001   0.002  -0.010 -63.475  -0.007  -0.008 -55.401
 -0.002  -0.006   0.005  -0.004  -0.007 -63.452  -0.004  -0.006
 -0.038  -0.013   0.048   8.857  -0.006  -0.001   5.243  -0.005
  0.004  -0.002   0.006  -0.006   8.851  -0.007  -0.005   5.245
  0.022   0.013  -0.029  -0.001  -0.007   8.856   0.007  -0.007
 -0.009  -0.001  -0.044   0.004   0.001  -0.020   0.000   0.001
 -0.013   0.002  -0.003   0.009  -0.019   0.001   0.008  -0.017
 -0.021  -0.000  -0.025   0.011   0.012   0.000   0.008   0.010
 -0.010   0.003  -0.004   0.001   0.005   0.008   0.001   0.005
 -0.004   0.001   0.012   0.018  -0.000   0.001   0.017  -0.000
 -0.019  -0.011   0.081  -0.017  -0.000   0.037  -0.014  -0.000
  0.011  -0.002   0.003  -0.006   0.016  -0.000  -0.005   0.017
  0.000  -0.007   0.049  -0.018  -0.007   0.014  -0.016  -0.006
  0.011  -0.002  -0.003  -0.000   0.000  -0.006  -0.000  -0.002
  0.010   0.002  -0.023  -0.010  -0.000  -0.007  -0.013  -0.000
  0.032   0.035  -0.013   0.032  -0.000  -0.051   0.031  -0.000
 -0.009   0.001  -0.002   0.003  -0.017  -0.000   0.002  -0.015
  0.013   0.022  -0.010   0.025   0.002  -0.028   0.024   0.001
 -0.011  -0.001  -0.001  -0.000   0.001   0.004  -0.000  -0.000
 -0.011  -0.009   0.002   0.009   0.000   0.017   0.007   0.001
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.005  -0.000
  0.000   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.008   0.001  -0.022  -0.002   0.000  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.000   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.010   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.012  -0.000   0.033   0.001  -0.021   0.026   0.001
 -0.001  -0.001   0.000   0.004   0.017   0.005   0.003   0.017
  0.004   0.006   0.001   0.001   0.006   0.017   0.004   0.005
 -0.002  -0.001   0.000  -0.003   0.023  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.003  -0.008   0.013   0.002
  0.001   0.001   0.000  -0.003  -0.001   0.000  -0.002  -0.002
 -0.001  -0.004  -0.002  -0.006  -0.001  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.924  15.883 -16.218   0.000   0.013  -0.021   0.001   0.011
 15.883   3.754  -6.501   0.000  -0.001   0.005  -0.000  -0.001
-16.218  -6.501  15.863   0.028   0.002  -0.035   0.016   0.003
  0.000   0.000   0.028 -72.660  -0.004   0.015 -63.362  -0.003
  0.013  -0.001   0.002  -0.004 -72.684  -0.002  -0.003 -63.391
 -0.021   0.005  -0.035   0.015  -0.002 -72.680   0.002  -0.002
  0.001  -0.000   0.016 -63.362  -0.003   0.002 -55.303  -0.003
  0.011  -0.001   0.003  -0.003 -63.391  -0.002  -0.003 -55.334
 -0.019   0.006  -0.020   0.002  -0.002 -63.373  -0.006  -0.002
  0.007   0.001  -0.034   8.876   0.000   0.110   5.263   0.000
  0.003  -0.003   0.010   0.000   8.947   0.001   0.000   5.344
 -0.030  -0.005   0.049   0.110   0.001   8.816   0.120   0.000
  0.008  -0.057   0.067  -0.013   0.000   0.000  -0.009   0.000
 -0.004  -0.000   0.001   0.009  -0.021   0.000   0.008  -0.020
 -0.014  -0.031   0.037   0.002   0.011   0.013   0.003   0.010
 -0.002  -0.000   0.002   0.000   0.007   0.009   0.000   0.010
 -0.008   0.015  -0.017   0.024  -0.000  -0.003   0.024  -0.000
 -0.092   0.029   0.125   0.015   0.001  -0.000   0.013   0.000
  0.002  -0.000  -0.000  -0.006   0.012   0.001  -0.005   0.009
 -0.039   0.015   0.074  -0.001  -0.006  -0.009  -0.001  -0.004
  0.002   0.000  -0.003   0.001   0.004  -0.007   0.000   0.006
  0.030  -0.008  -0.035  -0.013  -0.000   0.006  -0.010  -0.000
  0.168   0.071  -0.035  -0.041  -0.001   0.028  -0.039  -0.001
 -0.000   0.001   0.000   0.002   0.016  -0.001   0.001   0.017
  0.087   0.043  -0.023  -0.015  -0.001   0.022  -0.015  -0.003
 -0.001  -0.000  -0.001  -0.001  -0.033   0.004  -0.001  -0.034
 -0.048  -0.018   0.008  -0.014   0.001  -0.030  -0.016   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.000
  0.001   0.000  -0.002   0.000  -0.018   0.000  -0.000  -0.013
 -0.002  -0.001  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.001  -0.017   0.001   0.001  -0.012
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.014  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.001   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.022  -0.000
 -0.008   0.002  -0.008  -0.060  -0.002   0.084  -0.061  -0.002
 -0.001  -0.001  -0.000   0.000   0.007   0.000   0.000   0.019
  0.004  -0.002   0.003   0.044   0.003  -0.042   0.048   0.003
 -0.002  -0.002  -0.000  -0.002   0.016  -0.003  -0.002   0.023
 -0.010  -0.002  -0.006  -0.042   0.000   0.061  -0.044   0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.002   0.003  -0.002  -0.037   0.002   0.037  -0.049   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.121  -0.001   0.115   0.013  -0.016  -0.123  -0.014   0.016   0.005   0.000  -0.002   0.259   0.005   0.163  -0.004
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.115  -0.002   2.353  -0.009  -0.402  -0.392   0.010   0.429   0.012  -0.000  -0.011  -0.053   0.012  -0.036   0.003
 -0.000   0.013   0.000  -0.009   2.029   0.012   0.010  -0.048  -0.013  -0.000   0.003   0.000   0.012  -0.015   0.033   0.075
 -0.001  -0.016   0.002  -0.402   0.012   2.542   0.429  -0.013  -0.594  -0.011   0.000   0.016   0.111   0.005   0.073   0.003
 -0.000  -0.123   0.002  -0.392   0.010   0.429   0.439  -0.010  -0.458  -0.011   0.000   0.012   0.058  -0.013   0.040  -0.003
  0.000  -0.014  -0.000   0.010  -0.048  -0.013  -0.010   0.074   0.014   0.000  -0.002  -0.000  -0.014   0.016  -0.036  -0.082
  0.001   0.016  -0.002   0.429  -0.013  -0.594  -0.458   0.014   0.655   0.012  -0.000  -0.017  -0.121  -0.005  -0.079  -0.003
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.011   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.016   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002   0.000
  0.001   0.259  -0.000  -0.053   0.012   0.111   0.058  -0.014  -0.121  -0.002   0.000   0.003   1.912  -0.003  -0.053  -0.005
  0.000   0.005   0.000   0.012  -0.015   0.005  -0.013   0.016  -0.005   0.000  -0.001   0.000  -0.003   2.004  -0.000  -0.002
  0.000   0.163  -0.000  -0.036   0.033   0.073   0.040  -0.036  -0.079  -0.001   0.001   0.002  -0.053  -0.000   1.967  -0.005
 -0.000  -0.004   0.000   0.003   0.075   0.003  -0.003  -0.082  -0.003   0.000   0.003   0.000  -0.005  -0.002  -0.005   1.998
 -0.000  -0.065   0.000   0.036  -0.008  -0.024  -0.040   0.008   0.026   0.002  -0.000  -0.000   0.022  -0.000   0.012   0.000
  0.001  -0.019  -0.000   0.041  -0.001  -0.051  -0.045   0.001   0.055   0.001  -0.000  -0.001  -0.008   0.000   0.002   0.001
 -0.000   0.000  -0.000   0.001  -0.003  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.011  -0.000   0.001
  0.001  -0.011  -0.000   0.023   0.000  -0.031  -0.024  -0.000   0.033   0.001   0.000  -0.001   0.002  -0.000  -0.007   0.001
 -0.000   0.003  -0.000   0.000   0.004   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.006   0.001   0.021   0.007  -0.001  -0.023  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.007  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003  -0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.000  -0.019   0.000   0.031   0.017  -0.001  -0.025  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.000   0.000  -0.003  -0.001  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.013  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.002   0.005   0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002
 -0.001  -0.000   0.000  -0.013  -0.000   0.019   0.012  -0.000  -0.016  -0.000   0.000   0.000  -0.001  -0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.001   0.001   0.000  -0.016   0.000   0.005   0.010  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.639  -0.001   0.319  -0.014  -0.322  -0.348   0.015   0.352   0.010  -0.000  -0.010  -0.242  -0.006  -0.136  -0.010
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.319  -0.001   0.143  -0.003  -0.136  -0.157   0.004   0.155   0.004  -0.000  -0.004  -0.113  -0.002  -0.064  -0.004
 -0.000  -0.014   0.000  -0.003   0.007   0.004   0.004  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.044  -0.005  -0.037
 -0.001  -0.322   0.001  -0.136   0.004   0.151   0.155  -0.004  -0.170  -0.004   0.000   0.004   0.124   0.002   0.073   0.001
 -0.000  -0.348   0.001  -0.157   0.004   0.155   0.172  -0.004  -0.176  -0.005   0.000   0.005   0.123   0.002   0.070   0.005
  0.000   0.015  -0.000   0.004  -0.004  -0.004  -0.004   0.000   0.004   0.000   0.000  -0.000   0.002  -0.047   0.006   0.040
  0.001   0.352  -0.001   0.155  -0.004  -0.170  -0.176   0.004   0.191   0.005  -0.000  -0.006  -0.135  -0.002  -0.079  -0.001
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.242   0.002  -0.113  -0.002   0.124   0.123   0.002  -0.135  -0.004  -0.000   0.005   0.073   0.002   0.045   0.003
 -0.000  -0.006   0.000  -0.002   0.044   0.002   0.002  -0.047  -0.002  -0.000   0.002   0.000   0.002  -0.004   0.001   0.000
 -0.000  -0.136   0.001  -0.064  -0.005   0.073   0.070   0.006  -0.079  -0.002  -0.000   0.003   0.045   0.001   0.023   0.002
 -0.000  -0.010   0.000  -0.004  -0.037   0.001   0.005   0.040  -0.001  -0.000  -0.002   0.000   0.003   0.000   0.002  -0.003
  0.000   0.062  -0.000  -0.024  -0.001  -0.068   0.026   0.001   0.074  -0.001  -0.000  -0.003  -0.018  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.009  -0.008   0.000   0.009   0.000  -0.000  -0.000  -0.002  -0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004   0.000  -0.005  -0.004   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.004  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.001  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.003   0.000  -0.005  -0.000
  0.000  -0.000  -0.000   0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002   0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.000   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      0.0087: real time      0.0087
    FORNL :  cpu time      0.3265: real time      0.3273
    STRESS:  cpu time      2.9484: real time      2.9553
    FORCOR:  cpu time      0.4667: real time      0.4678
    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   960.87633   960.87633   960.87633
  Ewald    -226.28942 -1811.07890 -1803.27457   943.85785  1071.49435   796.61522
  Hartree 22861.56124 21376.92712 21365.06843   948.99656   990.75327   715.17971
  E(xc)   -4580.87472 -4580.94755 -4580.24504     0.31122    -0.22934     0.25033
  Local  -37984.47683-34920.45125-34922.55008 -1901.45655 -2057.32247 -1510.09005
  n-local   424.05576   430.12974   417.72176    -1.72475    10.02592     2.34931
  augment  3759.82045  3761.08023  3763.22638     2.40343    -0.55966     0.41952
  Kinetic 14785.08312 14783.42867 14798.78526     7.51107   -14.15537    -4.82288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.24406    -0.03560    -0.39153    -0.10117     0.00670    -0.09885
  in kB      -0.16415    -0.02394    -0.26332    -0.06804     0.00451    -0.06648
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2382.24
      direct lattice vectors                 reciprocal lattice vectors
    13.704111166  0.063543038  0.033501899     0.072777511  0.041910181 -0.000423760
    -6.801527045 11.811369138  0.043452498    -0.000390412  0.084441063 -0.000459388
     0.039377769  0.080039828 14.678821318    -0.000164947 -0.000345617  0.068127688

  length of vectors
    13.704299433 13.629787203 14.679092352     0.083983385  0.084443215  0.068128764


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.594E+03 -.444E+03   0.106E+04 -.601E+03 0.444E+03   -.312E+01 0.628E+01 0.235E-01
   -.987E+02 0.194E+03 -.255E+03   0.101E+03 -.189E+03 0.255E+03   -.252E+01 -.475E+01 -.329E+00
   -.252E+03 0.178E+03 -.993E+02   0.257E+03 -.170E+03 0.101E+03   -.516E+01 -.819E+01 -.221E+01
   0.247E+03 -.164E+03 0.152E+03   -.252E+03 0.156E+03 -.154E+03   0.531E+01 0.814E+01 0.214E+01
   0.210E+03 -.144E+03 0.234E+03   -.213E+03 0.138E+03 -.234E+03   0.345E+01 0.566E+01 0.388E+00
   0.202E+03 -.162E+03 0.242E+03   -.205E+03 0.155E+03 -.241E+03   0.302E+01 0.760E+01 -.157E+01
   0.307E+03 -.890E+02 0.259E+03   -.310E+03 0.831E+02 -.257E+03   0.301E+01 0.586E+01 -.228E+01
   -.426E+02 -.309E+02 -.406E+03   0.442E+02 0.373E+02 0.407E+03   -.160E+01 -.642E+01 -.114E+01
   -.293E+03 0.165E+03 -.169E+03   0.295E+03 -.157E+03 0.168E+03   -.269E+01 -.779E+01 0.165E+01
   -.199E+03 -.129E+03 0.830E+02   0.198E+03 0.128E+03 -.822E+02   0.656E+00 0.156E+01 -.856E+00
   0.278E+03 -.458E+02 0.114E+03   -.277E+03 0.456E+02 -.113E+03   -.362E+00 0.106E+00 -.705E+00
   -.484E+02 0.115E+03 0.220E+02   0.454E+02 -.118E+03 -.246E+02   0.300E+01 0.241E+01 0.262E+01
   -.294E+03 0.349E+02 -.155E+03   0.294E+03 -.346E+02 0.154E+03   0.238E+00 -.288E+00 0.884E+00
   0.655E+02 -.189E+03 -.146E+03   -.616E+02 0.193E+03 0.150E+03   -.391E+01 -.349E+01 -.344E+01
   0.197E+03 0.124E+03 -.122E+03   -.196E+03 -.123E+03 0.121E+03   -.776E+00 -.150E+01 0.898E+00
   -.718E+02 0.284E+03 0.186E+03   0.659E+02 -.282E+03 -.190E+03   0.594E+01 -.215E+01 0.345E+01
   -.698E+01 -.278E+03 0.391E+03   0.983E+01 0.275E+03 -.387E+03   -.285E+01 0.307E+01 -.448E+01
   -.245E+03 -.147E+03 0.275E+03   0.247E+03 0.146E+03 -.267E+03   -.256E+01 0.463E+00 -.749E+01
   0.114E+02 0.345E+03 0.238E+03   -.132E+02 -.337E+03 -.240E+03   0.179E+01 -.841E+01 0.163E+01
   0.223E+02 -.360E+03 -.263E+03   -.209E+02 0.353E+03 0.264E+03   -.141E+01 0.701E+01 -.744E+00
   0.182E+03 0.138E+03 -.295E+03   -.185E+03 -.138E+03 0.287E+03   0.266E+01 -.861E+00 0.766E+01
   -.111E+02 -.276E+03 -.719E+02   0.172E+02 0.274E+03 0.748E+02   -.609E+01 0.216E+01 -.295E+01
   0.265E+03 0.228E+03 -.152E+03   -.268E+03 -.225E+03 0.143E+03   0.371E+01 -.309E+01 0.873E+01
   -.158E+02 -.104E+03 -.797E+02   0.160E+02 0.105E+03 0.801E+02   -.221E+00 -.627E+00 -.416E+00
   -.149E+02 -.126E+03 -.128E+03   0.150E+02 0.125E+03 0.132E+03   -.132E+00 0.175E+01 -.462E+01
   0.140E+03 0.413E+02 -.112E+03   -.144E+03 -.417E+02 0.109E+03   0.368E+01 0.413E+00 0.259E+01
   0.137E+03 0.414E+02 -.486E+02   -.139E+03 -.394E+02 0.448E+02   0.249E+01 -.207E+01 0.391E+01
   0.111E+03 -.117E+02 -.650E+02   -.109E+03 0.135E+02 0.625E+02   -.173E+01 -.192E+01 0.265E+01
   -.281E+00 -.144E+03 0.417E+01   0.177E+01 0.143E+03 -.563E+00   -.157E+01 0.134E+01 -.377E+01
   -.970E+02 0.701E+02 -.787E+02   0.965E+02 -.697E+02 0.785E+02   0.564E+00 -.404E+00 0.132E+00
   0.517E+02 0.153E+03 0.126E+03   -.530E+02 -.153E+03 -.130E+03   0.135E+01 -.568E+00 0.429E+01
   -.121E+03 -.379E+02 0.779E+02   0.123E+03 0.365E+02 -.741E+02   -.223E+01 0.143E+01 -.400E+01
   0.138E+02 0.130E+03 0.123E+03   -.142E+02 -.128E+03 -.128E+03   0.397E+00 -.162E+01 0.465E+01
   -.797E+01 0.851E+02 0.470E+02   0.792E+01 -.856E+02 -.474E+02   0.220E-01 0.613E+00 0.338E+00
   -.151E+03 -.378E+02 0.108E+03   0.155E+03 0.382E+02 -.106E+03   -.362E+01 -.366E+00 -.273E+01
   0.997E+02 -.813E+02 0.591E+02   -.991E+02 0.810E+02 -.588E+02   -.695E+00 0.400E+00 -.263E+00
   -.992E+02 0.112E+02 0.413E+02   0.974E+02 -.132E+02 -.384E+02   0.180E+01 0.212E+01 -.300E+01
   -.158E+03 0.117E+02 -.221E+03   0.162E+03 -.362E+02 0.235E+03   -.305E+01 0.246E+02 -.148E+02
   -.141E+03 0.101E+01 -.299E+03   0.142E+03 -.300E+02 0.314E+03   -.123E+01 0.291E+02 -.153E+02
   0.196E+03 -.139E+03 -.349E+03   -.189E+03 0.152E+03 0.374E+03   -.737E+01 -.132E+02 -.253E+02
   -.258E+03 -.219E+02 0.247E+03   0.279E+03 0.234E+02 -.254E+03   -.213E+02 -.146E+01 0.696E+01
   0.227E+03 -.406E+01 0.259E+03   -.233E+03 0.320E+02 -.266E+03   0.645E+01 -.281E+02 0.775E+01
   0.156E+03 -.120E+03 -.232E+03   -.145E+03 0.135E+03 0.253E+03   -.103E+02 -.145E+02 -.208E+02
   -.725E+02 -.162E+03 0.104E+03   0.997E+02 0.152E+03 -.106E+03   -.273E+02 0.100E+02 0.208E+01
   0.452E+02 -.205E+03 -.266E+03   -.245E+02 0.220E+03 0.288E+03   -.208E+02 -.154E+02 -.218E+02
   0.143E+03 -.297E+02 0.196E+03   -.146E+03 0.543E+02 -.211E+03   0.326E+01 -.248E+02 0.146E+02
   0.131E+03 -.251E+01 0.295E+03   -.132E+03 0.314E+02 -.311E+03   0.103E+01 -.290E+02 0.160E+02
   -.129E+03 0.484E+02 -.104E+03   0.135E+03 -.772E+02 0.114E+03   -.610E+01 0.289E+02 -.926E+01
   -.209E+03 0.230E+02 0.192E+03   0.228E+03 -.203E+02 -.194E+03   -.194E+02 -.279E+01 0.221E+01
   0.258E+03 -.544E+02 -.172E+03   -.277E+03 0.526E+02 0.171E+03   0.199E+02 0.186E+01 0.121E+01
   -.148E+03 0.139E+03 0.264E+03   0.137E+03 -.154E+03 -.284E+03   0.107E+02 0.151E+02 0.203E+02
   0.212E+03 0.369E+02 -.195E+03   -.233E+03 -.383E+02 0.202E+03   0.211E+02 0.139E+01 -.717E+01
   -.411E+02 0.197E+03 0.249E+03   0.202E+02 -.212E+03 -.271E+03   0.209E+02 0.153E+02 0.219E+02
   0.758E+02 0.132E+03 -.140E+03   -.103E+03 -.122E+03 0.142E+03   0.269E+02 -.104E+02 -.215E+01
   -.185E+03 0.141E+03 0.333E+03   0.178E+03 -.154E+03 -.359E+03   0.711E+01 0.123E+02 0.257E+02
   -.188E+03 -.288E+03 0.906E+02   0.180E+03 0.318E+03 -.838E+02   0.755E+01 -.307E+02 -.679E+01
   -.172E+03 -.298E+03 0.291E+02   0.164E+03 0.330E+03 -.231E+02   0.784E+01 -.326E+02 -.601E+01
   0.391E+03 -.551E+02 -.320E+02   -.418E+03 0.410E+02 0.458E+02   0.272E+02 0.141E+02 -.139E+02
   -.230E+03 0.310E+03 -.130E+03   0.242E+03 -.322E+03 0.142E+03   -.123E+02 0.121E+02 -.115E+02
   -.518E+02 -.346E+03 0.255E+03   0.367E+02 0.374E+03 -.256E+03   0.151E+02 -.281E+02 0.983E+00
   0.387E+03 -.192E+03 0.222E+02   -.414E+03 0.191E+03 -.718E+01   0.274E+02 0.467E+00 -.151E+02
   -.130E+03 0.166E+03 -.290E+03   0.139E+03 -.176E+03 0.303E+03   -.906E+01 0.987E+01 -.127E+02
   0.409E+03 -.189E+03 0.658E+02   -.440E+03 0.185E+03 -.566E+02   0.316E+02 0.417E+01 -.923E+01
   -.682E+02 0.294E+03 0.300E+02   0.895E+02 -.300E+03 -.146E+02   -.214E+02 0.626E+01 -.155E+02
   0.171E+03 -.314E+03 0.186E+03   -.183E+03 0.326E+03 -.198E+03   0.119E+02 -.121E+02 0.120E+02
   -.365E+03 0.212E+03 -.985E+02   0.397E+03 -.208E+03 0.897E+02   -.314E+02 -.368E+01 0.885E+01
   0.200E+03 -.245E+03 0.164E+03   -.209E+03 0.256E+03 -.176E+03   0.895E+01 -.111E+02 0.119E+02
   0.750E+02 -.293E+03 -.565E+02   -.960E+02 0.298E+03 0.419E+02   0.211E+02 -.507E+01 0.147E+02
   -.413E+03 0.529E+02 0.128E+02   0.440E+03 -.386E+02 -.259E+02   -.275E+02 -.144E+02 0.132E+02
   -.379E+03 0.202E+03 0.169E+02   0.406E+03 -.202E+03 -.332E+02   -.272E+02 -.336E-01 0.164E+02
   0.162E+03 0.331E+03 -.747E+02   -.147E+03 -.359E+03 0.733E+02   -.153E+02 0.281E+02 0.139E+01
   0.138E+03 0.270E+03 -.130E+03   -.130E+03 -.301E+03 0.123E+03   -.801E+01 0.305E+02 0.638E+01
   0.170E+03 0.309E+03 -.457E+02   -.162E+03 -.341E+03 0.405E+02   -.782E+01 0.328E+02 0.527E+01
   0.673E+02 -.139E+03 -.329E+03   -.457E+02 0.145E+03 0.353E+03   -.216E+02 -.581E+01 -.243E+02
   0.543E+02 -.233E+03 -.357E+03   -.312E+02 0.245E+03 0.377E+03   -.232E+02 -.118E+02 -.203E+02
   0.784E+02 0.108E+03 -.335E+03   -.897E+02 -.866E+02 0.353E+03   0.113E+02 -.211E+02 -.181E+02
   -.343E+02 0.259E+03 0.357E+03   0.105E+02 -.273E+03 -.382E+03   0.239E+02 0.137E+02 0.250E+02
   -.721E+02 -.150E+03 0.286E+03   0.863E+02 0.128E+03 -.299E+03   -.143E+02 0.215E+02 0.128E+02
   0.120E+03 0.145E+03 -.234E+03   -.134E+03 -.123E+03 0.249E+03   0.144E+02 -.223E+02 -.147E+02
   -.984E+02 0.887E+02 0.266E+03   0.775E+02 -.948E+02 -.291E+03   0.210E+02 0.605E+01 0.249E+02
   0.142E+03 0.117E+03 -.218E+03   -.161E+03 -.102E+03 0.230E+03   0.199E+02 -.149E+02 -.117E+02
   -.130E+03 -.113E+03 0.199E+03   0.150E+03 0.981E+02 -.211E+03   -.199E+02 0.151E+02 0.123E+02
   -.104E+03 -.106E+03 0.326E+03   0.116E+03 0.851E+02 -.344E+03   -.115E+02 0.209E+02 0.186E+02
   -.437E+01 -.294E+03 -.188E+03   0.279E+02 0.310E+03 0.212E+03   -.236E+02 -.156E+02 -.240E+02
   -.480E+02 0.244E+03 0.343E+03   0.246E+02 -.257E+03 -.364E+03   0.235E+02 0.124E+02 0.203E+02
   0.214E+03 -.933E+02 0.404E+03   -.226E+03 0.905E+02 -.426E+03   0.120E+02 0.283E+01 0.220E+02
   -.999E+02 0.864E+02 -.408E+03   0.110E+03 -.855E+02 0.425E+03   -.971E+01 -.886E+00 -.161E+02
   0.207E+03 -.696E+02 0.366E+03   -.217E+03 0.674E+02 -.384E+03   0.102E+02 0.217E+01 0.177E+02
   0.187E+03 -.298E+02 0.277E+03   -.183E+03 0.504E+02 -.299E+03   -.375E+01 -.206E+02 0.220E+02
   -.189E+03 0.161E+02 -.292E+03   0.185E+03 -.363E+02 0.314E+03   0.429E+01 0.202E+02 -.216E+02
   -.240E+03 0.101E+03 -.375E+03   0.252E+03 -.988E+02 0.397E+03   -.123E+02 -.246E+01 -.222E+02
   0.127E+03 -.245E+03 -.964E+02   -.131E+03 0.259E+03 0.762E+02   0.358E+01 -.136E+02 0.203E+02
   0.139E+03 -.295E+03 -.210E+03   -.145E+03 0.312E+03 0.203E+03   0.652E+01 -.171E+02 0.747E+01
   0.139E+03 0.284E+03 -.699E+02   -.139E+03 -.301E+03 0.440E+02   0.465E+00 0.167E+02 0.260E+02
   -.214E+03 -.196E+03 0.814E+02   0.231E+03 0.199E+03 -.886E+02   -.167E+02 -.258E+01 0.720E+01
   0.178E+03 0.348E+03 0.863E+01   -.183E+03 -.373E+03 -.325E+02   0.547E+01 0.251E+02 0.239E+02
   0.108E+03 0.267E+03 -.616E+02   -.108E+03 -.290E+03 0.390E+02   0.349E+00 0.229E+02 0.227E+02
   -.377E+03 0.621E+02 -.955E+02   0.402E+03 -.684E+02 0.771E+02   -.251E+02 0.634E+01 0.185E+02
   -.434E+03 0.501E+02 0.124E+03   0.451E+03 -.542E+02 -.131E+03   -.178E+02 0.416E+01 0.712E+01
   0.966E+02 -.340E+03 -.135E+03   -.962E+02 0.360E+03 0.127E+03   -.451E+00 -.208E+02 0.804E+01
   0.387E+03 -.645E+02 -.107E+03   -.405E+03 0.689E+02 0.114E+03   0.183E+02 -.443E+01 -.723E+01
   -.288E+02 0.369E+03 0.189E+03   0.280E+02 -.390E+03 -.181E+03   0.815E+00 0.215E+02 -.783E+01
   0.517E+03 -.196E+02 -.534E+02   -.541E+03 0.233E+02 0.610E+02   0.237E+02 -.371E+01 -.760E+01
   0.376E+03 -.654E+02 0.709E+02   -.401E+03 0.719E+02 -.524E+02   0.248E+02 -.650E+01 -.186E+02
   -.141E+03 0.234E+03 0.617E+02   0.143E+03 -.247E+03 -.412E+02   -.283E+01 0.135E+02 -.205E+02
   -.138E+03 0.296E+03 0.222E+03   0.145E+03 -.312E+03 -.215E+03   -.645E+01 0.161E+02 -.755E+01
   -.163E+03 -.363E+03 0.290E+01   0.169E+03 0.389E+03 0.208E+02   -.546E+01 -.262E+02 -.238E+02
   -.952E+02 -.275E+03 0.831E+01   0.955E+02 0.298E+03 0.148E+02   -.304E+00 -.227E+02 -.232E+02
   -.159E+03 -.273E+03 0.969E+02   0.159E+03 0.289E+03 -.705E+02   -.256E+00 -.157E+02 -.264E+02
 -----------------------------------------------------------------------------------------------
   -.842E+01 0.374E+01 -.471E+01   0.313E-12 -.108E-11 0.104E-11   0.844E+01 -.407E+01 0.537E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.50101      6.55969      9.85294        -0.034821     -0.023351      0.089797
      1.55345      5.22995     11.36004        -0.002121     -0.001625      0.000266
      8.42850      1.29603      6.44303        -0.018818     -0.021540     -0.009033
     -1.49225     10.67717      8.28811         0.015024      0.026217      0.004471
      5.38974      6.71491      3.33121        -0.006871     -0.005548     -0.016516
     -2.99943      8.00649      8.17428         0.002210     -0.003815      0.002628
      3.74849      4.06920      3.39603         0.004083      0.006260     -0.000076
      3.19362      7.88937     11.31150        -0.008289      0.000215     -0.011298
      9.94104      3.95631      6.56893         0.029602     -0.010050      0.025629
     -3.63816     11.87095     13.19075        -0.007098     -0.002749     -0.000178
     -1.50477      2.76532     13.09080        -0.006719     -0.013462      0.001998
      5.38002      9.18633     13.22240         0.007450     -0.001746     -0.000699
      8.44145      9.18942      1.64972         0.009326     -0.001366     -0.004205
      1.56555      2.76935      1.50140        -0.000862      0.000279      0.001255
     10.57478      0.08431      1.54903         0.003552     -0.003907     -0.001608
     -1.49714      5.27842      8.22047         0.005365      0.007878      0.003204
      3.14964      7.86703      8.25029         0.004343     -0.001516      0.004813
      9.96540      3.91663      3.40953        -0.000741     -0.005822     -0.004450
      5.28483      1.31947      3.42209        -0.001213     -0.003869     -0.016034
      1.65646     10.64066     11.29031        -0.000360     -0.018001      0.010904
     -3.02711      8.03652     11.32281         0.000086      0.002394     -0.001658
      8.43557      6.68605      6.52439         0.005215      0.000490      0.006907
      3.79886      4.09978      6.44137        -0.004672      0.017085     -0.003931
     -1.50279      2.69507      1.60568         0.015546     -0.022789     -0.021603
     -1.42772     10.73429     11.41322         0.022807      0.019644     -0.029916
     -1.46308      5.30467     11.42624         0.038035     -0.019758     -0.016735
      5.36160      1.31746      6.51648         0.036934     -0.052538     -0.008332
      5.38326      9.16189      1.66800        -0.008319     -0.057172     -0.001704
      5.39486      6.80194      6.42574        -0.013049      0.034331     -0.014770
     -3.68603     11.80330      1.58076         0.025494      0.017291     -0.008312
      1.54157      5.16866      8.27039        -0.049288      0.007351      0.027007
      1.57757     10.66368      8.21661        -0.004962     -0.012904     -0.021491
      8.36632      1.22395      3.31350         0.017113     -0.019938      0.018341
      8.44073      9.25851     13.13072        -0.025278      0.033015     -0.008212
      8.41152      6.65123      3.30447        -0.047276      0.025023     -0.029782
     10.63165      0.14923     13.15387        -0.007573      0.015349      0.008254
      1.55351      2.79170     13.04892        -0.013482      0.029901     -0.026985
     11.71857      1.32917      1.93106         0.003170      0.014022      0.006955
     -1.87623      9.32547     11.72049        -0.001811     -0.004506      0.002031
      0.03532      5.50469     11.88935        -0.004222     -0.006444     -0.003629
     -1.80076      6.95067      8.01062         0.002840      0.001714      0.007813
      1.92446      6.63537      8.10492        -0.007663     -0.006514      0.003902
      6.86256      1.54709      6.86444        -0.008851      0.002177     -0.005438
      4.90916     10.88152     13.17654         0.011385     -0.000575      0.018135
      6.78873      9.49545      2.14936        -0.007768      0.006275      0.001797
     -4.78583     10.62790     12.81072        -0.004509     -0.019782     -0.007149
      8.82063      2.62831      2.99147         0.002320      0.000927     -0.013593
      5.02143      5.34281      6.61666        -0.001576     -0.021333      0.009985
      4.92954      2.97202      3.36722         0.000863      0.003286      0.004279
      2.01940      8.98151     11.25004        -0.016256      0.023777     -0.013268
      0.07900     10.41726      7.87458         0.006419      0.004111      0.002833
      8.74652      5.01507      6.73843        -0.010553      0.009811     -0.006911
      0.14421      2.45965     12.57308         0.021348      0.005125      0.002350
      2.04633      1.07987      1.55615        -0.000444     -0.014404     -0.009706
      6.91876      6.46469      2.81856         0.011521      0.007431      0.014964
     11.32665      3.77697      2.34341        -0.007667      0.012168      0.005315
     -2.28777     11.77644     12.09584        -0.002975      0.001240      0.001766
     -2.05335      4.17952     12.25750        -0.006985      0.014228     -0.006116
     11.16842      4.20813      7.54381        -0.017678      0.001238     -0.017650
      4.34019      7.74420      6.99122        -0.011146     -0.009561      0.032163
      4.84930      0.26210      7.52644         0.002586      0.003060     -0.011468
      4.30188      8.18074     12.40190         0.002325      0.016933      0.015979
      4.80334      8.02943      2.56219         0.018316      0.011705     -0.003281
      4.26538      0.30178      2.47817        -0.017218      0.003206     -0.011420
     -4.21654      7.75414      7.18712         0.002125     -0.005456     -0.004663
      2.12971      3.92362     12.14536        -0.005590     -0.006097      0.009761
      2.61871      3.80136      2.31163         0.003620     -0.007642     -0.003289
      2.68186     11.62181     12.26222         0.017757     -0.015659      0.003690
      9.00901      7.78586      2.48736         0.000937     -0.015058      0.008761
      2.08824     11.69875      7.18754        -0.007117      0.005558      0.002197
      2.57680      4.24324      7.67039         0.013287     -0.007129     -0.014368
     -4.37597      8.18245     12.40172         0.012148     -0.012369     -0.006535
      9.23040      0.17183      2.64804        -0.006273      0.005451      0.003240
     -0.07092      2.83382      2.08932        -0.010942      0.001571      0.000077
      0.01748     10.94834     11.79813        -0.008918     -0.001650      0.001655
     -2.17597      6.58626     11.76550        -0.009621      0.010663     -0.003551
      0.16713      4.91163      7.71598         0.033149     -0.000499      0.002561
      2.33523      9.39449      7.97234        -0.016517      0.033411      0.006378
      4.61324      2.58142      6.78637        -0.009984      0.010731     -0.004576
      7.01284      9.11456     12.62924         0.011986     -0.004839      0.000022
      4.46575     10.34140      1.87183        -0.003007      0.017952     -0.016373
      2.46894      1.61075     12.84201         0.005305     -0.013748      0.006517
      9.12578      5.37166      2.95588         0.010333     -0.009208      0.002781
      6.76524      7.10183      6.97032        -0.001199      0.000528      0.012284
      6.92685      0.99555      2.92613        -0.011489      0.002745     -0.012835
     -2.37571      9.50090      7.76654        -0.006350      0.001142     -0.003872
      2.49025      6.45552     11.66838        -0.009303     -0.020840      0.000901
      4.45650      5.50064      2.99282         0.018826      0.030764      0.000379
     11.23138      1.46832     12.68223         0.006233     -0.000995     -0.002095
     -4.30280     10.49042      2.04370        -0.005776     -0.009375      0.001876
      9.32149      2.46049      6.97416         0.007796      0.005857      0.004007
     -1.58474      2.96241      0.10463         0.000534     -0.008264      0.018460
     -1.56442     11.00332      9.87208         0.003288     -0.003785      0.012222
     -1.46096      4.95017      9.96623        -0.003617     -0.000642      0.024650
      3.87056      7.78502      9.82244         0.036259     -0.027908     -0.009731
      5.23044      0.76543      5.11853         0.005082      0.008089      0.024457
      5.37919      8.65745      0.24223         0.016768      0.000996      0.023344
     -3.13036     11.65328      0.15596        -0.011006     -0.007912      0.008336
     10.40446      3.82289      5.03625        -0.001215     -0.006743     -0.009293
      5.40998      7.12928      4.89419        -0.003552     -0.007136      0.004262
     -3.47434      8.14212      9.70058        -0.005411      0.005903     -0.006637
      1.52034      4.81768      9.79640         0.000681      0.001946     -0.008690
      3.14068      4.18424      4.87891         0.003051      0.004866     -0.001525
     10.07767      0.30302     14.57810         0.003714      0.008826     -0.011201
      8.50686      8.99127     14.63229         0.000177      0.007331     -0.002669
      8.50097      0.97865      4.85839        -0.006445      0.015079     -0.011612
      1.71028     11.23423      9.60674        -0.005365      0.007139     -0.015836
      1.55806      3.29493     14.47382        -0.006123      0.002990     -0.001622
      8.40541      6.98814      4.76733         0.005617      0.004845     -0.000432
 -----------------------------------------------------------------------------------
    total drift:                                0.022913     -0.324477      0.655585


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96582627 eV

  energy  without entropy=    -1008.96582627  energy(sigma->0) =    -1008.96582627
 
 d Force =-0.2138361E-04[-0.378E-04,-0.500E-05]  d Energy = 0.4479315E-04-0.662E-04
 d Force =-0.6838101E+00[-0.684E+00,-0.684E+00]  d Ewald  =-0.6396400E+00-0.442E-01


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


    POTLOK:  cpu time      2.4781: real time      2.4839


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


 stress matrix after NEB project (eV)
     -0.24406     -0.09813     -0.09885
     -0.10117     -0.03560      0.00360
     -0.09798      0.00670     -0.39153
  FORCES: max atom, RMS     0.099102    0.025069
  FORCE total and by dimension    0.261733    0.089797
  Stress total and by dimension    0.503410    0.391525


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


    WAVPRE:  cpu time      0.0202: real time      0.0720
    FEWALD:  cpu time      0.0021: real time      0.0021
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      45221.57 KBytes
  max/ min on nodes  :       1538.67        989.70

    ORTHCH:  cpu time      0.2167: real time      0.2172
    POTLOK:  cpu time      2.4381: real time      2.4438
    EDDIAG:  cpu time      0.6212: real time      0.6227
     LOOP+:  cpu time     40.1001: real time     40.2540


--------------------------------------- Ionic step       11  -------------------------------------------




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


    TRIAL :  cpu time      3.1714: real time      3.1789
    CORREC:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1795: real time      3.1870

 eigenvalue-minimisations  :  2950
 total energy-change (2. order) :-0.1468064E-04  (-0.1554184E-03)
 number of electron     771.0000083 magnetization       1.0000000
 augmentation part      164.3564261 magnetization       0.0521643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.86104873
  Ewald energy   TEWEN  =     -3840.62911379
  -Hartree energ DENC   =    -65602.87522689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37151270
  PAW double counting   =     84538.52367209   -91972.87400705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.62056605
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96583866 eV

  energy without entropy =    -1008.96583866  energy(sigma->0) =    -1008.96583866


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




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


    TRIAL :  cpu time      2.5194: real time      2.5254
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5207: real time      2.5268

 eigenvalue-minimisations  :  1990
 total energy-change (2. order) :-0.3212641E-05  (-0.3211854E-05)
 number of electron     771.0000083 magnetization       1.0000000
 augmentation part      164.3564261 magnetization       0.0521643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.86104873
  Ewald energy   TEWEN  =     -3840.62911379
  -Hartree energ DENC   =    -65602.87522689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37151270
  PAW double counting   =     84538.52367209   -91972.87400705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.62056927
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96584187 eV

  energy without entropy =    -1008.96584187  energy(sigma->0) =    -1008.96584187


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




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


    TRIAL :  cpu time      1.9733: real time      1.9780
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9745: real time      1.9796

 eigenvalue-minimisations  :  1300
 total energy-change (2. order) :-0.4424073E-06  (-0.4429622E-06)
 number of electron     771.0000083 magnetization       1.0000000
 augmentation part      164.3564261 magnetization       0.0521643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.86104873
  Ewald energy   TEWEN  =     -3840.62911379
  -Hartree energ DENC   =    -65602.87522689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37151270
  PAW double counting   =     84538.52367209   -91972.87400705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.62056971
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96584231 eV

  energy without entropy =    -1008.96584231  energy(sigma->0) =    -1008.96584231


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




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


    TRIAL :  cpu time      1.7887: real time      1.7929
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7897: real time      1.7943

 eigenvalue-minimisations  :  1090
 total energy-change (2. order) :-0.7321069E-07  (-0.7267440E-07)
 number of electron     771.0000083 magnetization       1.0000000
 augmentation part      164.3564261 magnetization       0.0521643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.86104873
  Ewald energy   TEWEN  =     -3840.62911379
  -Hartree energ DENC   =    -65602.87522689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37151270
  PAW double counting   =     84538.52367209   -91972.87400705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.62056978
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96584239 eV

  energy without entropy =    -1008.96584239  energy(sigma->0) =    -1008.96584239


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




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


    TRIAL :  cpu time      1.7762: real time      1.7804
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1620: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time      1.9397: real time      1.9444

 eigenvalue-minimisations  :  1090
 total energy-change (2. order) :-0.4134199E-07  (-0.4328391E-07)
 number of electron     771.0000084 magnetization       1.0000000
 augmentation part      164.3514795 magnetization       0.0529974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.86104873
  Ewald energy   TEWEN  =     -3840.62911379
  -Hartree energ DENC   =    -65602.87522689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37151270
  PAW double counting   =     84538.52367209   -91972.87400705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.62056982
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96584243 eV

  energy without entropy =    -1008.96584243  energy(sigma->0) =    -1008.96584243


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5206: real time      0.5218
    SETDIJ:  cpu time      1.8235: real time      1.8278
    TRIAL :  cpu time      2.0237: real time      2.0287
    CORREC:  cpu time      3.5372: real time      3.5458
    CHARGE:  cpu time      0.1699: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time      8.0758: real time      8.0957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4295119E-04  (-0.2214736E-05)
 number of electron     771.0000084 magnetization       1.0000000
 augmentation part      164.3518962 magnetization       0.0530034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.86104873
  Ewald energy   TEWEN  =     -3840.62911379
  -Hartree energ DENC   =    -65603.02049105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.37910147
  PAW double counting   =     84538.68783692   -91972.90677307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.61425029
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96579948 eV

  energy without entropy =    -1008.96579948  energy(sigma->0) =    -1008.96579948


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5044: real time      0.5056
    SETDIJ:  cpu time      1.9144: real time      1.9190
    TRIAL :  cpu time      1.9362: real time      1.9410
    CORREC:  cpu time      2.9734: real time      2.9804
    EDDIAG:  cpu time      0.5488: real time      0.5501
    CHARGE:  cpu time      0.1614: real time      0.1617
    --------------------------------------------
      LOOP:  cpu time      8.0399: real time      8.0592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1035456E-05  ( 0.1599946E-05)
 number of electron     771.0000084 magnetization       1.0000000
 augmentation part      164.3522994 magnetization       0.0529935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.86104873
  Ewald energy   TEWEN  =     -3840.62911379
  -Hartree energ DENC   =    -65603.08843673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.38168767
  PAW double counting   =     84538.76216621   -91973.01666661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.51332759
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96580051 eV

  energy without entropy =    -1008.96580051  energy(sigma->0) =    -1008.96580051


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


  average scaling for gradient   0.8749


 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 -85.9016       2 -53.9236       3 -54.2134       4 -54.2323       5 -53.7826
       6 -51.7298       7 -51.9405       8 -52.4191       9 -51.7281      10-106.0317
      11-105.9110      12-105.5063      13-105.8831      14-105.4019      15-106.0370
      16-104.8024      17-106.0220      18-105.3627      19-105.6727      20-105.8175
      21-105.3569      22-104.7996      23-105.6345      24 -84.9073      25 -85.5396
      26 -85.2306      27 -86.0693      28 -85.4323      29 -85.2446      30 -85.0408
      31 -85.2903      32 -86.1397      33 -85.5301      34 -84.9063      35 -85.1917
      36 -85.0814      37 -85.4369      38-125.3229      39-125.5308      40-126.2578
      41-123.5510      42-125.5536      43-126.8433      44-125.2936      45-125.5864
      46-125.3103      47-125.5325      48-125.3988      49-123.9615      50-124.2695
      51-126.8811      52-123.5066      53-125.5803      54-125.2649      55-126.2033
      56-125.0718      57-125.6082      58-125.3763      59-123.4752      60-125.4808
      61-126.7586      62-124.1324      63-126.2401      64-125.3411      65-123.4665
      66-126.2804      67-123.8135      68-125.4113      69-125.3468      70-126.7925
      71-125.4286      72-125.0647      73-125.6157      74-125.0625      75-125.5862
      76-125.3473      77-125.0790      78-126.0603      79-125.9368      80-125.0807
      81-125.6752      82-125.6619      83-125.3114      84-125.0575      85-125.5520
      86-125.1184      87-125.3113      88-125.0541      89-125.3145      90-125.2947
      91-125.1146      92-125.3172      93-126.6304      94-125.1903      95-124.8532
      96-125.9288      97-125.4728      98-125.3487      99-123.6899     100-126.2147
     101-123.6875     102-126.3067     103-123.7949     104-125.3696     105-125.2957
     106-126.6301     107-125.9807     108-125.4471     109-125.1403
 
 
 
 E-fermi :   1.7162     XC(G=0):  -6.4951     alpha+bet : -5.9032

 Fermi energy:         1.7161995872

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1782      1.00000
      2    -140.1642      1.00000
      3    -139.8683      1.00000
      4    -139.7290      1.00000
      5    -138.3537      1.00000
      6    -137.8756      1.00000
      7    -137.6631      1.00000
      8    -137.6622      1.00000
      9    -113.2882      1.00000
     10    -106.8611      1.00000
     11    -106.8560      1.00000
     12    -106.8469      1.00000
     13    -106.7336      1.00000
     14    -106.7076      1.00000
     15    -106.6417      1.00000
     16    -106.4961      1.00000
     17    -106.4590      1.00000
     18    -106.3300      1.00000
     19    -106.2243      1.00000
     20    -106.1858      1.00000
     21    -106.1802      1.00000
     22    -105.6263      1.00000
     23    -105.6235      1.00000
     24     -94.4312      1.00000
     25     -94.4136      1.00000
     26     -94.4115      1.00000
     27     -94.3950      1.00000
     28     -94.3469      1.00000
     29     -94.3316      1.00000
     30     -94.1084      1.00000
     31     -94.0984      1.00000
     32     -94.0550      1.00000
     33     -93.9684      1.00000
     34     -93.9574      1.00000
     35     -93.9102      1.00000
     36     -92.5950      1.00000
     37     -92.5697      1.00000
     38     -92.5468      1.00000
     39     -92.1245      1.00000
     40     -92.0813      1.00000
     41     -92.0669      1.00000
     42     -91.9243      1.00000
     43     -91.9225      1.00000
     44     -91.8611      1.00000
     45     -91.8604      1.00000
     46     -91.8509      1.00000
     47     -91.8504      1.00000
     48     -69.2613      1.00000
     49     -69.1884      1.00000
     50     -69.1367      1.00000
     51     -66.6027      1.00000
     52     -66.5960      1.00000
     53     -66.5929      1.00000
     54     -66.5886      1.00000
     55     -66.5840      1.00000
     56     -66.5806      1.00000
     57     -66.5793      1.00000
     58     -66.5751      1.00000
     59     -66.5543      1.00000
     60     -66.4750      1.00000
     61     -66.4671      1.00000
     62     -66.4496      1.00000
     63     -66.4469      1.00000
     64     -66.4391      1.00000
     65     -66.4200      1.00000
     66     -66.3976      1.00000
     67     -66.3706      1.00000
     68     -66.3425      1.00000
     69     -66.2519      1.00000
     70     -66.2267      1.00000
     71     -66.2101      1.00000
     72     -66.1997      1.00000
     73     -66.1952      1.00000
     74     -66.1521      1.00000
     75     -66.0862      1.00000
     76     -66.0658      1.00000
     77     -66.0245      1.00000
     78     -65.9813      1.00000
     79     -65.9622      1.00000
     80     -65.9418      1.00000
     81     -65.9370      1.00000
     82     -65.9203      1.00000
     83     -65.9165      1.00000
     84     -65.9140      1.00000
     85     -65.8816      1.00000
     86     -65.8751      1.00000
     87     -65.3970      1.00000
     88     -65.3955      1.00000
     89     -65.3574      1.00000
     90     -65.3512      1.00000
     91     -65.3087      1.00000
     92     -65.3079      1.00000
     93     -25.6777      1.00000
     94     -25.3616      1.00000
     95     -24.9660      1.00000
     96     -24.9581      1.00000
     97     -24.9396      1.00000
     98     -24.8907      1.00000
     99     -24.6885      1.00000
    100     -24.6400      1.00000
    101     -24.5459      1.00000
    102     -24.4908      1.00000
    103     -24.3398      1.00000
    104     -24.3144      1.00000
    105     -24.2018      1.00000
    106     -24.1785      1.00000
    107     -23.9220      1.00000
    108     -23.3543      1.00000
    109     -23.3095      1.00000
    110     -23.1726      1.00000
    111     -23.1156      1.00000
    112     -22.9531      1.00000
    113     -22.8847      1.00000
    114     -22.8599      1.00000
    115     -22.7226      1.00000
    116     -22.6519      1.00000
    117     -22.5881      1.00000
    118     -22.5449      1.00000
    119     -22.5029      1.00000
    120     -22.4325      1.00000
    121     -22.3883      1.00000
    122     -22.3449      1.00000
    123     -22.2886      1.00000
    124     -22.2595      1.00000
    125     -22.2536      1.00000
    126     -22.2382      1.00000
    127     -22.2294      1.00000
    128     -22.1826      1.00000
    129     -22.1582      1.00000
    130     -22.1278      1.00000
    131     -22.0312      1.00000
    132     -21.9998      1.00000
    133     -21.9903      1.00000
    134     -21.9854      1.00000
    135     -21.9775      1.00000
    136     -21.9763      1.00000
    137     -21.9587      1.00000
    138     -21.9441      1.00000
    139     -21.9129      1.00000
    140     -21.9073      1.00000
    141     -21.8907      1.00000
    142     -21.8655      1.00000
    143     -21.8471      1.00000
    144     -21.8162      1.00000
    145     -21.8122      1.00000
    146     -21.7689      1.00000
    147     -21.7624      1.00000
    148     -21.7457      1.00000
    149     -21.7270      1.00000
    150     -21.7056      1.00000
    151     -21.6752      1.00000
    152     -21.6625      1.00000
    153     -21.3182      1.00000
    154     -20.7406      1.00000
    155     -20.6441      1.00000
    156     -20.5542      1.00000
    157     -20.4462      1.00000
    158     -20.3655      1.00000
    159     -20.0392      1.00000
    160     -19.9873      1.00000
    161     -19.8177      1.00000
    162     -19.7634      1.00000
    163     -19.7143      1.00000
    164     -19.5506      1.00000
    165     -14.1125      1.00000
    166     -13.2846      1.00000
    167     -13.2481      1.00000
    168     -13.1560      1.00000
    169     -13.0320      1.00000
    170     -12.6066      1.00000
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    172     -12.1337      1.00000
    173     -12.0834      1.00000
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    175     -11.8229      1.00000
    176     -11.8094      1.00000
    177     -11.7767      1.00000
    178     -11.5193      1.00000
    179     -11.4000      1.00000
    180     -10.8380      1.00000
    181     -10.8218      1.00000
    182     -10.7826      1.00000
    183     -10.7056      1.00000
    184     -10.4860      1.00000
    185     -10.3125      1.00000
    186     -10.2593      1.00000
    187     -10.2203      1.00000
    188     -10.1579      1.00000
    189     -10.0341      1.00000
    190      -9.9996      1.00000
    191      -9.9597      1.00000
    192      -9.8715      1.00000
    193      -9.7873      1.00000
    194      -9.7745      1.00000
    195      -9.7096      1.00000
    196      -9.5723      1.00000
    197      -9.5408      1.00000
    198      -9.5132      1.00000
    199      -9.4098      1.00000
    200      -9.3653      1.00000
    201      -9.3266      1.00000
    202      -9.2613      1.00000
    203      -9.1633      1.00000
    204      -9.1438      1.00000
    205      -9.0795      1.00000
    206      -9.0409      1.00000
    207      -9.0030      1.00000
    208      -8.9218      1.00000
    209      -8.9135      1.00000
    210      -8.8869      1.00000
    211      -8.8523      1.00000
    212      -8.8465      1.00000
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    220      -8.4623      1.00000
    221      -8.4385      1.00000
    222      -8.4114      1.00000
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    225      -7.9723      1.00000
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    227      -7.6113      1.00000
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    231      -7.3679      1.00000
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    238      -6.9606      1.00000
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    256      -6.3702      1.00000
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    265      -6.0879      1.00000
    266      -5.9771      1.00000
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    284      -5.4369      1.00000
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    288      -5.3422      1.00000
    289      -5.3316      1.00000
    290      -5.2993      1.00000
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    292      -5.2586      1.00000
    293      -5.2432      1.00000
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    295      -5.1708      1.00000
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    299      -5.1197      1.00000
    300      -5.1171      1.00000
    301      -5.1012      1.00000
    302      -5.0908      1.00000
    303      -5.0713      1.00000
    304      -5.0426      1.00000
    305      -5.0231      1.00000
    306      -5.0082      1.00000
    307      -4.9680      1.00000
    308      -4.9611      1.00000
    309      -4.9304      1.00000
    310      -4.8758      1.00000
    311      -4.8656      1.00000
    312      -4.7893      1.00000
    313      -4.7757      1.00000
    314      -4.7125      1.00000
    315      -4.6689      1.00000
    316      -4.6489      1.00000
    317      -4.6270      1.00000
    318      -4.5887      1.00000
    319      -4.5426      1.00000
    320      -4.5226      1.00000
    321      -4.5130      1.00000
    322      -4.4801      1.00000
    323      -4.3996      1.00000
    324      -4.3516      1.00000
    325      -4.3472      1.00000
    326      -4.3075      1.00000
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    336      -4.0629      1.00000
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    340      -4.0099      1.00000
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    342      -3.9562      1.00000
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    345      -3.8790      1.00000
    346      -3.8579      1.00000
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    383       0.1900      1.00000
    384       0.2114      1.00000
    385       0.2610      1.00000
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    520       9.4532      0.00000
 Fermi energy:         1.7161995872

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1782      1.00000
      2    -140.1641      1.00000
      3    -139.8681      1.00000
      4    -139.7291      1.00000
      5    -138.3529      1.00000
      6    -137.8755      1.00000
      7    -137.6632      1.00000
      8    -137.6622      1.00000
      9    -113.1525      1.00000
     10    -106.8611      1.00000
     11    -106.8560      1.00000
     12    -106.8464      1.00000
     13    -106.7336      1.00000
     14    -106.7076      1.00000
     15    -106.6417      1.00000
     16    -106.4961      1.00000
     17    -106.4590      1.00000
     18    -106.3300      1.00000
     19    -106.2243      1.00000
     20    -106.1858      1.00000
     21    -106.1802      1.00000
     22    -105.6263      1.00000
     23    -105.6234      1.00000
     24     -94.4312      1.00000
     25     -94.4135      1.00000
     26     -94.4114      1.00000
     27     -94.3950      1.00000
     28     -94.3469      1.00000
     29     -94.3316      1.00000
     30     -94.1084      1.00000
     31     -94.0985      1.00000
     32     -94.0549      1.00000
     33     -93.9683      1.00000
     34     -93.9573      1.00000
     35     -93.9102      1.00000
     36     -92.5948      1.00000
     37     -92.5700      1.00000
     38     -92.5464      1.00000
     39     -92.1245      1.00000
     40     -92.0813      1.00000
     41     -92.0670      1.00000
     42     -91.9243      1.00000
     43     -91.9225      1.00000
     44     -91.8611      1.00000
     45     -91.8604      1.00000
     46     -91.8509      1.00000
     47     -91.8504      1.00000
     48     -69.0932      1.00000
     49     -69.0490      1.00000
     50     -69.0049      1.00000
     51     -66.6027      1.00000
     52     -66.5960      1.00000
     53     -66.5923      1.00000
     54     -66.5886      1.00000
     55     -66.5840      1.00000
     56     -66.5799      1.00000
     57     -66.5793      1.00000
     58     -66.5751      1.00000
     59     -66.5533      1.00000
     60     -66.4750      1.00000
     61     -66.4671      1.00000
     62     -66.4495      1.00000
     63     -66.4468      1.00000
     64     -66.4391      1.00000
     65     -66.4200      1.00000
     66     -66.3975      1.00000
     67     -66.3705      1.00000
     68     -66.3424      1.00000
     69     -66.2519      1.00000
     70     -66.2267      1.00000
     71     -66.2100      1.00000
     72     -66.1996      1.00000
     73     -66.1952      1.00000
     74     -66.1521      1.00000
     75     -66.0861      1.00000
     76     -66.0658      1.00000
     77     -66.0245      1.00000
     78     -65.9813      1.00000
     79     -65.9622      1.00000
     80     -65.9418      1.00000
     81     -65.9370      1.00000
     82     -65.9203      1.00000
     83     -65.9165      1.00000
     84     -65.9140      1.00000
     85     -65.8816      1.00000
     86     -65.8751      1.00000
     87     -65.3970      1.00000
     88     -65.3954      1.00000
     89     -65.3574      1.00000
     90     -65.3511      1.00000
     91     -65.3087      1.00000
     92     -65.3078      1.00000
     93     -25.6774      1.00000
     94     -25.3614      1.00000
     95     -24.9658      1.00000
     96     -24.9578      1.00000
     97     -24.9394      1.00000
     98     -24.8906      1.00000
     99     -24.6876      1.00000
    100     -24.6379      1.00000
    101     -24.5455      1.00000
    102     -24.4891      1.00000
    103     -24.3398      1.00000
    104     -24.3144      1.00000
    105     -24.2017      1.00000
    106     -24.1782      1.00000
    107     -23.9219      1.00000
    108     -23.3538      1.00000
    109     -23.3094      1.00000
    110     -23.1718      1.00000
    111     -23.1144      1.00000
    112     -22.9524      1.00000
    113     -22.8846      1.00000
    114     -22.8597      1.00000
    115     -22.7214      1.00000
    116     -22.6516      1.00000
    117     -22.5875      1.00000
    118     -22.5439      1.00000
    119     -22.5021      1.00000
    120     -22.4307      1.00000
    121     -22.3882      1.00000
    122     -22.3449      1.00000
    123     -22.2794      1.00000
    124     -22.2564      1.00000
    125     -22.2535      1.00000
    126     -22.2366      1.00000
    127     -22.2293      1.00000
    128     -22.1824      1.00000
    129     -22.1580      1.00000
    130     -22.1242      1.00000
    131     -22.0302      1.00000
    132     -21.9988      1.00000
    133     -21.9899      1.00000
    134     -21.9845      1.00000
    135     -21.9767      1.00000
    136     -21.9728      1.00000
    137     -21.9578      1.00000
    138     -21.9439      1.00000
    139     -21.9123      1.00000
    140     -21.9054      1.00000
    141     -21.8905      1.00000
    142     -21.8646      1.00000
    143     -21.8469      1.00000
    144     -21.8160      1.00000
    145     -21.8116      1.00000
    146     -21.7661      1.00000
    147     -21.7605      1.00000
    148     -21.7453      1.00000
    149     -21.7261      1.00000
    150     -21.7054      1.00000
    151     -21.6746      1.00000
    152     -21.6623      1.00000
    153     -21.2648      1.00000
    154     -20.7405      1.00000
    155     -20.6089      1.00000
    156     -20.5538      1.00000
    157     -20.4459      1.00000
    158     -20.3595      1.00000
    159     -20.0392      1.00000
    160     -19.9870      1.00000
    161     -19.8173      1.00000
    162     -19.7630      1.00000
    163     -19.7139      1.00000
    164     -19.5501      1.00000
    165     -14.1121      1.00000
    166     -13.2839      1.00000
    167     -13.2476      1.00000
    168     -13.1551      1.00000
    169     -13.0314      1.00000
    170     -12.6061      1.00000
    171     -12.1875      1.00000
    172     -12.1334      1.00000
    173     -12.0831      1.00000
    174     -12.0276      1.00000
    175     -11.8226      1.00000
    176     -11.8090      1.00000
    177     -11.7763      1.00000
    178     -11.5190      1.00000
    179     -11.3997      1.00000
    180     -10.8364      1.00000
    181     -10.8213      1.00000
    182     -10.7816      1.00000
    183     -10.7050      1.00000
    184     -10.4844      1.00000
    185     -10.3106      1.00000
    186     -10.2584      1.00000
    187     -10.2191      1.00000
    188     -10.1574      1.00000
    189     -10.0334      1.00000
    190      -9.9990      1.00000
    191      -9.9578      1.00000
    192      -9.8700      1.00000
    193      -9.7867      1.00000
    194      -9.7740      1.00000
    195      -9.7083      1.00000
    196      -9.5718      1.00000
    197      -9.5397      1.00000
    198      -9.5127      1.00000
    199      -9.4091      1.00000
    200      -9.3651      1.00000
    201      -9.3255      1.00000
    202      -9.2602      1.00000
    203      -9.1622      1.00000
    204      -9.1432      1.00000
    205      -9.0791      1.00000
    206      -9.0398      1.00000
    207      -9.0027      1.00000
    208      -8.9210      1.00000
    209      -8.9132      1.00000
    210      -8.8866      1.00000
    211      -8.8511      1.00000
    212      -8.8458      1.00000
    213      -8.8319      1.00000
    214      -8.7948      1.00000
    215      -8.7274      1.00000
    216      -8.6701      1.00000
    217      -8.5892      1.00000
    218      -8.5450      1.00000
    219      -8.5101      1.00000
    220      -8.4613      1.00000
    221      -8.4380      1.00000
    222      -8.4093      1.00000
    223      -8.2884      1.00000
    224      -8.2285      1.00000
    225      -7.9665      1.00000
    226      -7.9440      1.00000
    227      -7.6104      1.00000
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    230      -7.3737      1.00000
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    235      -7.0688      1.00000
    236      -7.0365      1.00000
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    238      -6.9567      1.00000
    239      -6.8484      1.00000
    240      -6.8192      1.00000
    241      -6.7620      1.00000
    242      -6.7142      1.00000
    243      -6.6652      1.00000
    244      -6.6329      1.00000
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    248      -6.5321      1.00000
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    250      -6.4909      1.00000
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    253      -6.4271      1.00000
    254      -6.4023      1.00000
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    256      -6.3688      1.00000
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    260      -6.2857      1.00000
    261      -6.2582      1.00000
    262      -6.1805      1.00000
    263      -6.1457      1.00000
    264      -6.1018      1.00000
    265      -6.0852      1.00000
    266      -5.9760      1.00000
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    420       6.5628      0.00000
    421       6.5911      0.00000
    422       6.6060      0.00000
    423       6.6689      0.00000
    424       6.7063      0.00000
    425       6.7591      0.00000
    426       6.7758      0.00000
    427       6.7985      0.00000
    428       6.8287      0.00000
    429       6.8380      0.00000
    430       6.8655      0.00000
    431       6.8940      0.00000
    432       6.9234      0.00000
    433       6.9281      0.00000
    434       6.9374      0.00000
    435       6.9648      0.00000
    436       6.9839      0.00000
    437       7.0052      0.00000
    438       7.0380      0.00000
    439       7.0719      0.00000
    440       7.0976      0.00000
    441       7.1339      0.00000
    442       7.1550      0.00000
    443       7.1923      0.00000
    444       7.2135      0.00000
    445       7.2747      0.00000
    446       7.2818      0.00000
    447       7.3074      0.00000
    448       7.3533      0.00000
    449       7.3555      0.00000
    450       7.3817      0.00000
    451       7.4084      0.00000
    452       7.4394      0.00000
    453       7.4896      0.00000
    454       7.5021      0.00000
    455       7.5218      0.00000
    456       7.5434      0.00000
    457       7.5888      0.00000
    458       7.6244      0.00000
    459       7.6316      0.00000
    460       7.6400      0.00000
    461       7.6651      0.00000
    462       7.7140      0.00000
    463       7.7224      0.00000
    464       7.7351      0.00000
    465       7.7844      0.00000
    466       7.7906      0.00000
    467       7.8341      0.00000
    468       7.8430      0.00000
    469       7.8568      0.00000
    470       7.9308      0.00000
    471       7.9450      0.00000
    472       7.9563      0.00000
    473       7.9970      0.00000
    474       8.0326      0.00000
    475       8.0613      0.00000
    476       8.0955      0.00000
    477       8.1039      0.00000
    478       8.1279      0.00000
    479       8.1521      0.00000
    480       8.2103      0.00000
    481       8.2486      0.00000
    482       8.2639      0.00000
    483       8.2662      0.00000
    484       8.2929      0.00000
    485       8.3535      0.00000
    486       8.3945      0.00000
    487       8.4039      0.00000
    488       8.4355      0.00000
    489       8.4799      0.00000
    490       8.5381      0.00000
    491       8.5580      0.00000
    492       8.5904      0.00000
    493       8.6047      0.00000
    494       8.6548      0.00000
    495       8.6654      0.00000
    496       8.7265      0.00000
    497       8.7383      0.00000
    498       8.7509      0.00000
    499       8.7707      0.00000
    500       8.8251      0.00000
    501       8.8342      0.00000
    502       8.8689      0.00000
    503       8.8852      0.00000
    504       8.8989      0.00000
    505       8.9201      0.00000
    506       8.9493      0.00000
    507       8.9851      0.00000
    508       9.0039      0.00000
    509       9.0310      0.00000
    510       9.1280      0.00000
    511       9.1478      0.00000
    512       9.2042      0.00000
    513       9.2394      0.00000
    514       9.2533      0.00000
    515       9.2660      0.00000
    516       9.2810      0.00000
    517       9.3330      0.00000
    518       9.3601      0.00000
    519       9.4135      0.00000
    520       9.4604      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
-79.954  15.924 -16.221  -0.014   0.013  -0.002  -0.013   0.011
 15.924   3.732  -6.564   0.009  -0.001  -0.006   0.009  -0.001
-16.221  -6.564  15.484  -0.011   0.003   0.008  -0.003   0.002
 -0.014   0.009  -0.011 -72.768  -0.012  -0.004 -63.450  -0.010
  0.013  -0.001   0.003  -0.012 -72.801  -0.009  -0.010 -63.480
 -0.002  -0.006   0.008  -0.004  -0.009 -72.776  -0.004  -0.007
 -0.013   0.009  -0.003 -63.450  -0.010  -0.004 -55.379  -0.008
  0.011  -0.001   0.002  -0.010 -63.480  -0.007  -0.008 -55.405
 -0.002  -0.006   0.005  -0.004  -0.007 -63.457  -0.004  -0.006
 -0.038  -0.013   0.048   8.853  -0.006  -0.001   5.240  -0.005
  0.004  -0.002   0.006  -0.006   8.847  -0.007  -0.005   5.241
  0.022   0.013  -0.029  -0.001  -0.007   8.851   0.007  -0.007
 -0.008  -0.002  -0.044   0.004   0.001  -0.020   0.000   0.001
 -0.013   0.002  -0.003   0.008  -0.019   0.001   0.007  -0.017
 -0.020  -0.001  -0.025   0.011   0.011   0.000   0.008   0.010
 -0.010   0.003  -0.004   0.001   0.005   0.007   0.001   0.005
 -0.004   0.001   0.012   0.018  -0.000   0.001   0.017  -0.000
 -0.020  -0.011   0.081  -0.017  -0.000   0.037  -0.014  -0.000
  0.011  -0.002   0.003  -0.006   0.016  -0.000  -0.005   0.017
 -0.000  -0.007   0.049  -0.018  -0.007   0.014  -0.016  -0.006
  0.011  -0.002  -0.003  -0.000   0.000  -0.006  -0.000  -0.002
  0.010   0.002  -0.023  -0.010  -0.000  -0.007  -0.013  -0.000
  0.032   0.035  -0.013   0.032  -0.000  -0.051   0.031  -0.000
 -0.009   0.001  -0.002   0.002  -0.017  -0.000   0.002  -0.015
  0.013   0.022  -0.010   0.025   0.002  -0.028   0.024   0.000
 -0.011  -0.001  -0.001  -0.000   0.001   0.003  -0.000  -0.000
 -0.011  -0.009   0.002   0.009   0.000   0.017   0.007   0.001
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.005  -0.000
  0.000   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.008   0.001  -0.022  -0.002   0.000  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.000   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.010   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.012  -0.000   0.033   0.001  -0.022   0.026   0.001
 -0.001  -0.001   0.000   0.004   0.017   0.005   0.003   0.017
  0.004   0.006   0.001   0.001   0.006   0.017   0.004   0.005
 -0.002  -0.001   0.000  -0.003   0.023  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.003  -0.008   0.013   0.002
  0.001   0.001   0.000  -0.003  -0.001   0.000  -0.002  -0.002
 -0.001  -0.004  -0.002  -0.006  -0.001  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.922  15.885 -16.218   0.000   0.013  -0.021   0.001   0.011
 15.885   3.754  -6.501   0.000  -0.001   0.005  -0.000  -0.001
-16.218  -6.501  15.864   0.028   0.002  -0.035   0.016   0.003
  0.000   0.000   0.028 -72.666  -0.004   0.015 -63.367  -0.003
  0.013  -0.001   0.002  -0.004 -72.690  -0.002  -0.003 -63.396
 -0.021   0.005  -0.035   0.015  -0.002 -72.686   0.002  -0.002
  0.001  -0.000   0.016 -63.367  -0.003   0.002 -55.307  -0.003
  0.011  -0.001   0.003  -0.003 -63.396  -0.002  -0.003 -55.338
 -0.019   0.006  -0.020   0.002  -0.002 -63.378  -0.006  -0.002
  0.007   0.001  -0.033   8.872   0.000   0.110   5.259   0.000
  0.003  -0.003   0.010   0.000   8.943   0.001   0.000   5.341
 -0.030  -0.005   0.049   0.110   0.001   8.811   0.121   0.000
  0.008  -0.057   0.067  -0.013   0.000   0.000  -0.009   0.000
 -0.004  -0.000   0.001   0.009  -0.021   0.000   0.008  -0.020
 -0.014  -0.031   0.037   0.002   0.010   0.013   0.003   0.010
 -0.002  -0.000   0.002   0.000   0.007   0.008   0.000   0.010
 -0.008   0.015  -0.017   0.024  -0.000  -0.003   0.024  -0.000
 -0.092   0.029   0.125   0.015   0.001  -0.000   0.013   0.000
  0.002  -0.000  -0.000  -0.006   0.012   0.001  -0.005   0.009
 -0.039   0.015   0.074  -0.001  -0.005  -0.010  -0.001  -0.004
  0.002   0.000  -0.003   0.001   0.004  -0.007   0.000   0.006
  0.030  -0.008  -0.035  -0.013  -0.000   0.006  -0.010  -0.000
  0.168   0.071  -0.035  -0.041  -0.001   0.028  -0.039  -0.001
 -0.000   0.001   0.000   0.002   0.016  -0.001   0.001   0.017
  0.088   0.043  -0.023  -0.015  -0.001   0.022  -0.015  -0.003
 -0.000  -0.000  -0.001  -0.001  -0.033   0.003  -0.001  -0.034
 -0.048  -0.018   0.008  -0.014   0.001  -0.030  -0.016   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.000
  0.001   0.000  -0.002   0.000  -0.018   0.000  -0.000  -0.013
 -0.002  -0.001  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.001  -0.017   0.001   0.001  -0.012
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.014  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.001   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.022  -0.000
 -0.008   0.002  -0.008  -0.060  -0.002   0.084  -0.061  -0.002
 -0.001  -0.001  -0.000   0.000   0.007   0.000   0.000   0.018
  0.004  -0.002   0.003   0.044   0.003  -0.042   0.048   0.003
 -0.002  -0.002  -0.000  -0.002   0.016  -0.003  -0.002   0.023
 -0.010  -0.002  -0.006  -0.042   0.000   0.061  -0.044   0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.002   0.003  -0.002  -0.036   0.002   0.037  -0.049   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.121  -0.001   0.115   0.013  -0.016  -0.123  -0.014   0.016   0.005   0.000  -0.002   0.259   0.005   0.163  -0.004
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.115  -0.002   2.352  -0.009  -0.402  -0.392   0.010   0.429   0.012  -0.000  -0.011  -0.053   0.011  -0.036   0.003
 -0.000   0.013   0.000  -0.009   2.029   0.012   0.010  -0.048  -0.013  -0.000   0.003   0.000   0.012  -0.014   0.033   0.075
 -0.001  -0.016   0.002  -0.402   0.012   2.541   0.429  -0.013  -0.594  -0.011   0.000   0.016   0.111   0.004   0.073   0.003
 -0.000  -0.123   0.002  -0.392   0.010   0.429   0.439  -0.010  -0.457  -0.011   0.000   0.012   0.057  -0.012   0.040  -0.003
  0.000  -0.014  -0.000   0.010  -0.048  -0.013  -0.010   0.073   0.014   0.000  -0.002  -0.000  -0.013   0.016  -0.036  -0.082
  0.001   0.016  -0.002   0.429  -0.013  -0.594  -0.457   0.014   0.654   0.012  -0.000  -0.017  -0.121  -0.005  -0.079  -0.003
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.011   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.016   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002   0.000
  0.001   0.259  -0.000  -0.053   0.012   0.111   0.057  -0.013  -0.121  -0.002   0.000   0.003   1.912  -0.003  -0.053  -0.005
  0.000   0.005   0.000   0.011  -0.014   0.004  -0.012   0.016  -0.005   0.000  -0.001   0.000  -0.003   2.004  -0.000  -0.002
  0.000   0.163  -0.000  -0.036   0.033   0.073   0.040  -0.036  -0.079  -0.001   0.001   0.002  -0.053  -0.000   1.967  -0.005
 -0.000  -0.004   0.000   0.003   0.075   0.003  -0.003  -0.082  -0.003   0.000   0.003   0.000  -0.005  -0.002  -0.005   1.998
 -0.000  -0.065   0.000   0.036  -0.008  -0.024  -0.039   0.008   0.026   0.002  -0.000  -0.000   0.022  -0.000   0.012   0.000
  0.001  -0.019  -0.000   0.041  -0.001  -0.051  -0.045   0.001   0.055   0.001  -0.000  -0.001  -0.008   0.000   0.002   0.001
 -0.000   0.000  -0.000   0.001  -0.003  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.012  -0.000   0.001
  0.001  -0.011  -0.000   0.023   0.000  -0.030  -0.024  -0.000   0.033   0.001   0.000  -0.001   0.002  -0.000  -0.007   0.001
 -0.000   0.003  -0.000   0.000   0.004   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.006   0.001   0.021   0.007  -0.001  -0.023  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.007  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003   0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.000  -0.019   0.000   0.031   0.017  -0.001  -0.025  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.000   0.000  -0.003  -0.001  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.013  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.002   0.005   0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002
 -0.001  -0.000   0.000  -0.013  -0.000   0.019   0.011  -0.000  -0.016  -0.000   0.000   0.000  -0.001  -0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.000   0.001   0.000  -0.016   0.000   0.005   0.010  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.638  -0.001   0.319  -0.014  -0.322  -0.348   0.015   0.351   0.010  -0.000  -0.010  -0.242  -0.006  -0.137  -0.010
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.319  -0.001   0.143  -0.003  -0.136  -0.157   0.004   0.155   0.004  -0.000  -0.004  -0.113  -0.002  -0.064  -0.004
 -0.000  -0.014   0.000  -0.003   0.007   0.004   0.004  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.044  -0.005  -0.037
 -0.001  -0.322   0.001  -0.136   0.004   0.151   0.155  -0.004  -0.170  -0.004   0.000   0.004   0.124   0.002   0.073   0.001
 -0.000  -0.348   0.001  -0.157   0.004   0.155   0.173  -0.004  -0.176  -0.005   0.000   0.005   0.123   0.002   0.070   0.005
  0.000   0.015  -0.000   0.004  -0.004  -0.004  -0.004   0.000   0.004   0.000   0.000  -0.000   0.002  -0.047   0.005   0.040
  0.001   0.351  -0.001   0.155  -0.004  -0.170  -0.176   0.004   0.191   0.005  -0.000  -0.006  -0.135  -0.002  -0.079  -0.001
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.242   0.002  -0.113  -0.002   0.124   0.123   0.002  -0.135  -0.004  -0.000   0.005   0.073   0.002   0.045   0.003
 -0.000  -0.006   0.000  -0.002   0.044   0.002   0.002  -0.047  -0.002  -0.000   0.002   0.000   0.002  -0.004   0.001   0.000
 -0.000  -0.137   0.001  -0.064  -0.005   0.073   0.070   0.005  -0.079  -0.002  -0.000   0.003   0.045   0.001   0.023   0.002
 -0.000  -0.010   0.000  -0.004  -0.037   0.001   0.005   0.040  -0.001  -0.000  -0.002   0.000   0.003   0.000   0.002  -0.003
  0.000   0.062  -0.000  -0.024  -0.001  -0.068   0.026   0.001   0.074  -0.001  -0.000  -0.003  -0.018  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.009  -0.008   0.000   0.009   0.000  -0.000  -0.000  -0.002  -0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004   0.000  -0.005  -0.004   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.004  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.001  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.003   0.000  -0.005  -0.000
  0.000  -0.000  -0.000   0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002   0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.000   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      0.0086: real time      0.0086
    FORNL :  cpu time      0.2771: real time      0.2777
    STRESS:  cpu time      3.0633: real time      3.0705
    FORCOR:  cpu time      0.4462: real time      0.4473
    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   960.86105   960.86105   960.86105
  Ewald    -226.43465 -1811.08579 -1803.44411   943.92493  1071.44427   796.78207
  Hartree 22861.31591 21376.95020 21364.84403   949.04708   990.63099   715.25898
  E(xc)   -4580.86597 -4580.93867 -4580.23607     0.31122    -0.22937     0.25032
  Local  -37983.95412-34920.34869-34922.04756 -1901.58464 -2057.14768 -1510.33297
  n-local   424.02523   430.10228   417.69509    -1.72134    10.02452     2.35090
  augment  3759.67004  3760.93316  3763.08262     2.40866    -0.56009     0.42000
  Kinetic 14785.12238 14783.46955 14798.82619     7.50913   -14.15717    -4.82540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.26013    -0.05691    -0.41875    -0.10495     0.00547    -0.09610
  in kB      -0.17495    -0.03828    -0.28163    -0.07059     0.00368    -0.06463
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2382.28
      direct lattice vectors                 reciprocal lattice vectors
    13.704185551  0.063548816  0.033494353     0.072777099  0.041909905 -0.000423683
    -6.801559738 11.811436742  0.043445943    -0.000390444  0.084440560 -0.000459314
     0.039369975  0.080027766 14.678887651    -0.000164908 -0.000345554  0.068127379

  length of vectors
    13.704373825 13.629862080 14.679158596     0.083982890  0.084442712  0.068128455


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.594E+03 -.444E+03   0.106E+04 -.601E+03 0.444E+03   -.312E+01 0.630E+01 0.414E-01
   -.987E+02 0.194E+03 -.255E+03   0.101E+03 -.189E+03 0.255E+03   -.252E+01 -.476E+01 -.331E+00
   -.252E+03 0.178E+03 -.993E+02   0.257E+03 -.170E+03 0.101E+03   -.517E+01 -.819E+01 -.221E+01
   0.247E+03 -.164E+03 0.152E+03   -.252E+03 0.156E+03 -.154E+03   0.531E+01 0.814E+01 0.214E+01
   0.210E+03 -.144E+03 0.234E+03   -.213E+03 0.138E+03 -.234E+03   0.345E+01 0.566E+01 0.386E+00
   0.202E+03 -.162E+03 0.242E+03   -.205E+03 0.155E+03 -.241E+03   0.302E+01 0.760E+01 -.157E+01
   0.307E+03 -.890E+02 0.259E+03   -.310E+03 0.831E+02 -.257E+03   0.301E+01 0.586E+01 -.228E+01
   -.426E+02 -.309E+02 -.406E+03   0.442E+02 0.374E+02 0.407E+03   -.160E+01 -.643E+01 -.114E+01
   -.293E+03 0.165E+03 -.169E+03   0.295E+03 -.157E+03 0.168E+03   -.269E+01 -.780E+01 0.165E+01
   -.199E+03 -.129E+03 0.830E+02   0.198E+03 0.128E+03 -.822E+02   0.657E+00 0.156E+01 -.857E+00
   0.278E+03 -.458E+02 0.114E+03   -.277E+03 0.456E+02 -.113E+03   -.363E+00 0.105E+00 -.704E+00
   -.484E+02 0.115E+03 0.220E+02   0.454E+02 -.118E+03 -.246E+02   0.300E+01 0.241E+01 0.262E+01
   -.294E+03 0.349E+02 -.155E+03   0.294E+03 -.346E+02 0.154E+03   0.239E+00 -.289E+00 0.884E+00
   0.655E+02 -.189E+03 -.146E+03   -.616E+02 0.193E+03 0.150E+03   -.391E+01 -.349E+01 -.344E+01
   0.197E+03 0.124E+03 -.122E+03   -.196E+03 -.123E+03 0.121E+03   -.776E+00 -.150E+01 0.898E+00
   -.718E+02 0.284E+03 0.186E+03   0.659E+02 -.282E+03 -.190E+03   0.594E+01 -.215E+01 0.345E+01
   -.700E+01 -.278E+03 0.391E+03   0.986E+01 0.275E+03 -.387E+03   -.285E+01 0.307E+01 -.448E+01
   -.245E+03 -.147E+03 0.275E+03   0.247E+03 0.146E+03 -.267E+03   -.256E+01 0.464E+00 -.749E+01
   0.114E+02 0.345E+03 0.238E+03   -.132E+02 -.337E+03 -.240E+03   0.179E+01 -.841E+01 0.163E+01
   0.223E+02 -.360E+03 -.263E+03   -.209E+02 0.353E+03 0.264E+03   -.141E+01 0.701E+01 -.742E+00
   0.182E+03 0.138E+03 -.295E+03   -.185E+03 -.138E+03 0.287E+03   0.266E+01 -.862E+00 0.766E+01
   -.111E+02 -.276E+03 -.719E+02   0.172E+02 0.274E+03 0.748E+02   -.609E+01 0.216E+01 -.295E+01
   0.265E+03 0.228E+03 -.152E+03   -.268E+03 -.225E+03 0.143E+03   0.371E+01 -.309E+01 0.873E+01
   -.158E+02 -.104E+03 -.797E+02   0.160E+02 0.105E+03 0.801E+02   -.222E+00 -.627E+00 -.416E+00
   -.149E+02 -.126E+03 -.128E+03   0.150E+02 0.125E+03 0.132E+03   -.132E+00 0.175E+01 -.462E+01
   0.140E+03 0.413E+02 -.112E+03   -.144E+03 -.417E+02 0.109E+03   0.368E+01 0.414E+00 0.259E+01
   0.137E+03 0.414E+02 -.486E+02   -.139E+03 -.394E+02 0.448E+02   0.249E+01 -.207E+01 0.391E+01
   0.111E+03 -.117E+02 -.650E+02   -.109E+03 0.135E+02 0.625E+02   -.173E+01 -.192E+01 0.265E+01
   -.281E+00 -.144E+03 0.417E+01   0.177E+01 0.143E+03 -.554E+00   -.157E+01 0.134E+01 -.377E+01
   -.970E+02 0.701E+02 -.787E+02   0.965E+02 -.697E+02 0.785E+02   0.564E+00 -.403E+00 0.132E+00
   0.517E+02 0.153E+03 0.126E+03   -.530E+02 -.153E+03 -.130E+03   0.135E+01 -.568E+00 0.429E+01
   -.121E+03 -.379E+02 0.779E+02   0.123E+03 0.365E+02 -.741E+02   -.223E+01 0.143E+01 -.400E+01
   0.138E+02 0.130E+03 0.123E+03   -.142E+02 -.128E+03 -.128E+03   0.398E+00 -.162E+01 0.465E+01
   -.797E+01 0.851E+02 0.470E+02   0.792E+01 -.856E+02 -.474E+02   0.229E-01 0.614E+00 0.338E+00
   -.151E+03 -.378E+02 0.108E+03   0.155E+03 0.382E+02 -.106E+03   -.362E+01 -.367E+00 -.273E+01
   0.997E+02 -.813E+02 0.590E+02   -.991E+02 0.810E+02 -.588E+02   -.695E+00 0.401E+00 -.263E+00
   -.992E+02 0.112E+02 0.413E+02   0.974E+02 -.132E+02 -.384E+02   0.180E+01 0.212E+01 -.300E+01
   -.158E+03 0.117E+02 -.221E+03   0.162E+03 -.363E+02 0.235E+03   -.305E+01 0.246E+02 -.148E+02
   -.141E+03 0.102E+01 -.299E+03   0.142E+03 -.301E+02 0.314E+03   -.123E+01 0.291E+02 -.153E+02
   0.196E+03 -.139E+03 -.349E+03   -.189E+03 0.152E+03 0.374E+03   -.737E+01 -.132E+02 -.253E+02
   -.258E+03 -.219E+02 0.247E+03   0.279E+03 0.234E+02 -.254E+03   -.213E+02 -.146E+01 0.696E+01
   0.227E+03 -.407E+01 0.259E+03   -.233E+03 0.320E+02 -.266E+03   0.645E+01 -.281E+02 0.775E+01
   0.156E+03 -.120E+03 -.232E+03   -.145E+03 0.135E+03 0.253E+03   -.103E+02 -.145E+02 -.208E+02
   -.725E+02 -.162E+03 0.104E+03   0.997E+02 0.152E+03 -.106E+03   -.273E+02 0.100E+02 0.208E+01
   0.452E+02 -.205E+03 -.266E+03   -.245E+02 0.220E+03 0.288E+03   -.208E+02 -.154E+02 -.218E+02
   0.143E+03 -.297E+02 0.196E+03   -.146E+03 0.543E+02 -.211E+03   0.326E+01 -.248E+02 0.146E+02
   0.131E+03 -.252E+01 0.295E+03   -.132E+03 0.314E+02 -.311E+03   0.103E+01 -.290E+02 0.160E+02
   -.129E+03 0.484E+02 -.104E+03   0.135E+03 -.772E+02 0.114E+03   -.610E+01 0.289E+02 -.926E+01
   -.209E+03 0.230E+02 0.192E+03   0.228E+03 -.203E+02 -.194E+03   -.194E+02 -.279E+01 0.221E+01
   0.258E+03 -.544E+02 -.172E+03   -.277E+03 0.526E+02 0.171E+03   0.199E+02 0.186E+01 0.122E+01
   -.148E+03 0.139E+03 0.264E+03   0.137E+03 -.154E+03 -.284E+03   0.107E+02 0.151E+02 0.203E+02
   0.212E+03 0.369E+02 -.195E+03   -.233E+03 -.383E+02 0.202E+03   0.211E+02 0.139E+01 -.717E+01
   -.411E+02 0.197E+03 0.249E+03   0.202E+02 -.212E+03 -.271E+03   0.209E+02 0.153E+02 0.219E+02
   0.758E+02 0.132E+03 -.140E+03   -.103E+03 -.122E+03 0.142E+03   0.269E+02 -.104E+02 -.215E+01
   -.185E+03 0.141E+03 0.333E+03   0.178E+03 -.154E+03 -.359E+03   0.710E+01 0.123E+02 0.257E+02
   -.188E+03 -.288E+03 0.906E+02   0.180E+03 0.318E+03 -.838E+02   0.755E+01 -.307E+02 -.679E+01
   -.172E+03 -.298E+03 0.291E+02   0.164E+03 0.330E+03 -.231E+02   0.784E+01 -.327E+02 -.601E+01
   0.391E+03 -.550E+02 -.320E+02   -.418E+03 0.410E+02 0.458E+02   0.272E+02 0.141E+02 -.139E+02
   -.229E+03 0.310E+03 -.130E+03   0.242E+03 -.322E+03 0.142E+03   -.123E+02 0.121E+02 -.115E+02
   -.518E+02 -.346E+03 0.255E+03   0.367E+02 0.374E+03 -.256E+03   0.151E+02 -.281E+02 0.982E+00
   0.387E+03 -.192E+03 0.222E+02   -.414E+03 0.191E+03 -.717E+01   0.274E+02 0.464E+00 -.151E+02
   -.130E+03 0.166E+03 -.290E+03   0.139E+03 -.176E+03 0.303E+03   -.906E+01 0.987E+01 -.127E+02
   0.409E+03 -.189E+03 0.658E+02   -.440E+03 0.185E+03 -.566E+02   0.316E+02 0.416E+01 -.923E+01
   -.682E+02 0.294E+03 0.300E+02   0.895E+02 -.300E+03 -.146E+02   -.214E+02 0.626E+01 -.154E+02
   0.171E+03 -.314E+03 0.186E+03   -.183E+03 0.326E+03 -.198E+03   0.119E+02 -.121E+02 0.120E+02
   -.365E+03 0.212E+03 -.985E+02   0.397E+03 -.208E+03 0.897E+02   -.314E+02 -.368E+01 0.884E+01
   0.200E+03 -.245E+03 0.164E+03   -.209E+03 0.256E+03 -.176E+03   0.895E+01 -.111E+02 0.119E+02
   0.750E+02 -.293E+03 -.565E+02   -.960E+02 0.298E+03 0.419E+02   0.211E+02 -.507E+01 0.147E+02
   -.413E+03 0.529E+02 0.128E+02   0.440E+03 -.386E+02 -.259E+02   -.275E+02 -.144E+02 0.132E+02
   -.379E+03 0.202E+03 0.169E+02   0.406E+03 -.202E+03 -.332E+02   -.272E+02 -.319E-01 0.164E+02
   0.162E+03 0.331E+03 -.747E+02   -.147E+03 -.359E+03 0.733E+02   -.153E+02 0.281E+02 0.139E+01
   0.138E+03 0.270E+03 -.130E+03   -.130E+03 -.301E+03 0.123E+03   -.801E+01 0.305E+02 0.638E+01
   0.170E+03 0.309E+03 -.457E+02   -.162E+03 -.341E+03 0.405E+02   -.782E+01 0.328E+02 0.527E+01
   0.672E+02 -.139E+03 -.329E+03   -.457E+02 0.145E+03 0.353E+03   -.216E+02 -.581E+01 -.243E+02
   0.542E+02 -.233E+03 -.357E+03   -.311E+02 0.245E+03 0.377E+03   -.232E+02 -.118E+02 -.203E+02
   0.784E+02 0.108E+03 -.335E+03   -.897E+02 -.866E+02 0.353E+03   0.113E+02 -.211E+02 -.181E+02
   -.343E+02 0.259E+03 0.357E+03   0.105E+02 -.273E+03 -.382E+03   0.239E+02 0.137E+02 0.250E+02
   -.721E+02 -.150E+03 0.286E+03   0.863E+02 0.128E+03 -.299E+03   -.143E+02 0.215E+02 0.128E+02
   0.120E+03 0.145E+03 -.234E+03   -.134E+03 -.123E+03 0.249E+03   0.144E+02 -.223E+02 -.147E+02
   -.984E+02 0.887E+02 0.266E+03   0.775E+02 -.948E+02 -.291E+03   0.210E+02 0.605E+01 0.249E+02
   0.142E+03 0.117E+03 -.218E+03   -.161E+03 -.102E+03 0.230E+03   0.199E+02 -.149E+02 -.117E+02
   -.130E+03 -.113E+03 0.199E+03   0.150E+03 0.981E+02 -.211E+03   -.199E+02 0.151E+02 0.123E+02
   -.104E+03 -.106E+03 0.326E+03   0.116E+03 0.851E+02 -.344E+03   -.115E+02 0.209E+02 0.186E+02
   -.437E+01 -.294E+03 -.188E+03   0.279E+02 0.310E+03 0.212E+03   -.236E+02 -.156E+02 -.240E+02
   -.480E+02 0.244E+03 0.343E+03   0.246E+02 -.257E+03 -.364E+03   0.235E+02 0.124E+02 0.203E+02
   0.214E+03 -.933E+02 0.404E+03   -.226E+03 0.905E+02 -.426E+03   0.120E+02 0.283E+01 0.220E+02
   -.999E+02 0.864E+02 -.408E+03   0.110E+03 -.855E+02 0.425E+03   -.971E+01 -.888E+00 -.161E+02
   0.207E+03 -.696E+02 0.366E+03   -.217E+03 0.675E+02 -.384E+03   0.102E+02 0.218E+01 0.177E+02
   0.187E+03 -.298E+02 0.277E+03   -.183E+03 0.504E+02 -.299E+03   -.374E+01 -.206E+02 0.220E+02
   -.189E+03 0.161E+02 -.292E+03   0.185E+03 -.363E+02 0.314E+03   0.429E+01 0.202E+02 -.216E+02
   -.240E+03 0.101E+03 -.375E+03   0.252E+03 -.988E+02 0.397E+03   -.123E+02 -.246E+01 -.222E+02
   0.127E+03 -.245E+03 -.964E+02   -.131E+03 0.259E+03 0.762E+02   0.358E+01 -.136E+02 0.203E+02
   0.139E+03 -.295E+03 -.210E+03   -.145E+03 0.312E+03 0.203E+03   0.652E+01 -.171E+02 0.747E+01
   0.139E+03 0.284E+03 -.698E+02   -.139E+03 -.301E+03 0.439E+02   0.464E+00 0.167E+02 0.260E+02
   -.214E+03 -.196E+03 0.814E+02   0.231E+03 0.199E+03 -.886E+02   -.167E+02 -.258E+01 0.720E+01
   0.178E+03 0.348E+03 0.864E+01   -.183E+03 -.373E+03 -.325E+02   0.547E+01 0.251E+02 0.239E+02
   0.108E+03 0.267E+03 -.616E+02   -.108E+03 -.290E+03 0.390E+02   0.349E+00 0.229E+02 0.227E+02
   -.377E+03 0.621E+02 -.955E+02   0.402E+03 -.684E+02 0.771E+02   -.251E+02 0.634E+01 0.185E+02
   -.434E+03 0.501E+02 0.124E+03   0.451E+03 -.542E+02 -.131E+03   -.178E+02 0.416E+01 0.712E+01
   0.966E+02 -.340E+03 -.135E+03   -.962E+02 0.360E+03 0.127E+03   -.450E+00 -.208E+02 0.804E+01
   0.387E+03 -.645E+02 -.107E+03   -.405E+03 0.689E+02 0.114E+03   0.183E+02 -.444E+01 -.723E+01
   -.288E+02 0.369E+03 0.189E+03   0.280E+02 -.390E+03 -.181E+03   0.814E+00 0.215E+02 -.783E+01
   0.517E+03 -.196E+02 -.534E+02   -.541E+03 0.233E+02 0.610E+02   0.237E+02 -.371E+01 -.760E+01
   0.376E+03 -.654E+02 0.709E+02   -.401E+03 0.719E+02 -.524E+02   0.248E+02 -.650E+01 -.186E+02
   -.141E+03 0.234E+03 0.616E+02   0.143E+03 -.247E+03 -.412E+02   -.283E+01 0.135E+02 -.205E+02
   -.138E+03 0.296E+03 0.222E+03   0.145E+03 -.312E+03 -.215E+03   -.645E+01 0.161E+02 -.754E+01
   -.163E+03 -.363E+03 0.290E+01   0.169E+03 0.389E+03 0.208E+02   -.546E+01 -.262E+02 -.238E+02
   -.952E+02 -.275E+03 0.830E+01   0.955E+02 0.298E+03 0.148E+02   -.305E+00 -.227E+02 -.232E+02
   -.159E+03 -.273E+03 0.969E+02   0.159E+03 0.289E+03 -.705E+02   -.256E+00 -.157E+02 -.264E+02
 -----------------------------------------------------------------------------------------------
   -.847E+01 0.376E+01 -.476E+01   -.117E-11 0.182E-11 0.952E-12   0.845E+01 -.405E+01 0.540E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.50104      6.55961      9.85313        -0.036282     -0.025551      0.041821
      1.55346      5.22998     11.36010        -0.008194     -0.001738     -0.004045
      8.42854      1.29605      6.44305        -0.021877     -0.025769     -0.009900
     -1.49228     10.67722      8.28814         0.022450      0.027913      0.006811
      5.38977      6.71496      3.33121        -0.004342     -0.008178     -0.013996
     -2.99944      8.00653      8.17431         0.003511     -0.004175      0.003454
      3.74851      4.06922      3.39603         0.006561      0.007407      0.003989
      3.19363      7.88942     11.31154        -0.021263      0.006272     -0.011168
      9.94109      3.95635      6.56894         0.028791     -0.009860      0.025317
     -3.63819     11.87100     13.19080        -0.007937     -0.003904      0.001645
     -1.50478      2.76533     13.09085        -0.006317     -0.016613      0.003736
      5.38004      9.18637     13.22245         0.006678      0.001708      0.001909
      8.44150      9.18947      1.64971         0.009786      0.000620     -0.003664
      1.56556      2.76937      1.50140        -0.001414     -0.001406      0.000883
     10.57483      0.08432      1.54902         0.005732     -0.004726     -0.001519
     -1.49715      5.27844      8.22050         0.006007      0.009068      0.003427
      3.14963      7.86709      8.25035         0.005936     -0.005026     -0.000715
      9.96546      3.91665      3.40954        -0.000561     -0.006955     -0.003033
      5.28485      1.31948      3.42210        -0.001574     -0.003408     -0.014400
      1.65647     10.64072     11.29034        -0.001946     -0.021438      0.013228
     -3.02714      8.03656     11.32284         0.003151      0.001904     -0.000232
      8.43561      6.68609      6.52441         0.005537     -0.002635      0.004669
      3.79889      4.09980      6.44138        -0.004760      0.019619     -0.002931
     -1.50280      2.69508      1.60569         0.015760     -0.024305     -0.021612
     -1.42772     10.73434     11.41327         0.022850      0.018449     -0.031487
     -1.46310      5.30467     11.42628         0.040838     -0.018282     -0.016100
      5.36163      1.31746      6.51649         0.038491     -0.051867     -0.007793
      5.38332      9.16196      1.66798        -0.009082     -0.057285      0.000260
      5.39490      6.80197      6.42579        -0.015183      0.033829     -0.015455
     -3.68605     11.80336      1.58075         0.025330      0.017666     -0.008353
      1.54156      5.16868      8.27041        -0.045928      0.008709      0.028099
      1.57757     10.66375      8.21664        -0.005300     -0.014216     -0.022331
      8.36635      1.22396      3.31349         0.018557     -0.019830      0.021096
      8.44077      9.25855     13.13076        -0.023850      0.035636     -0.007380
      8.41159      6.65128      3.30448        -0.048723      0.024090     -0.028802
     10.63171      0.14922     13.15392        -0.006404      0.015210      0.009291
      1.55350      2.79170     13.04899        -0.013331      0.029293     -0.027403
     11.71864      1.32919      1.93108         0.003800      0.013843      0.006258
     -1.87623      9.32552     11.72053        -0.001155     -0.004605      0.000399
      0.03531      5.50472     11.88941        -0.002332     -0.007368     -0.006921
     -1.80076      6.95072      8.01066         0.002181      0.000871      0.008393
      1.92445      6.63540      8.10496        -0.002962     -0.006858      0.002360
      6.86258      1.54710      6.86448        -0.007504      0.000952     -0.008017
      4.90920     10.88159     13.17661         0.011836     -0.000470      0.019769
      6.78876      9.49551      2.14936        -0.006395      0.006293      0.002421
     -4.78587     10.62794     12.81075        -0.003688     -0.019704     -0.005060
      8.82068      2.62832      2.99146         0.003023      0.000140     -0.010082
      5.02147      5.34283      6.61669        -0.001112     -0.013385      0.010194
      4.92958      2.97205      3.36723         0.000719      0.001922      0.007596
      2.01939      8.98154     11.25006        -0.019189      0.028135     -0.014948
      0.07901     10.41731      7.87460         0.006682      0.004518      0.004561
      8.74655      5.01510      6.73844        -0.010452      0.011054     -0.008656
      0.14421      2.45966     12.57312         0.021312      0.005271      0.004084
      2.04633      1.07986      1.55614        -0.000663     -0.013969     -0.009261
      6.91880      6.46473      2.81855         0.011794      0.007910      0.021015
     11.32672      3.77701      2.34340        -0.006925      0.009346      0.005933
     -2.28777     11.77651     12.09587        -0.003676     -0.001718      0.002027
     -2.05337      4.17955     12.25755        -0.003716      0.012878     -0.006102
     11.16848      4.20815      7.54383        -0.018088      0.003480     -0.018540
      4.34021      7.74423      6.99125        -0.006915     -0.016208      0.031114
      4.84932      0.26211      7.52646         0.006106      0.001671     -0.011790
      4.30188      8.18079     12.40195         0.000131      0.026721      0.023962
      4.80336      8.02950      2.56219         0.020487      0.010530     -0.000316
      4.26538      0.30177      2.47817        -0.016935      0.004923     -0.009342
     -4.21656      7.75418      7.18714         0.002354     -0.008319     -0.005047
      2.12974      3.92362     12.14541        -0.010642     -0.005961      0.008741
      2.61873      3.80137      2.31163         0.003992     -0.010009     -0.000688
      2.68190     11.62186     12.26227         0.017681     -0.018072      0.002809
      9.00907      7.78589      2.48736        -0.001080     -0.014510      0.010905
      2.08826     11.69881      7.18756        -0.009089      0.005784      0.001758
      2.57681      4.24326      7.67042         0.015121     -0.002754     -0.015278
     -4.37600      8.18248     12.40178         0.015064     -0.009152     -0.005954
      9.23044      0.17182      2.64806        -0.004287      0.006463      0.004374
     -0.07093      2.83384      2.08933        -0.011086     -0.000196     -0.000960
      0.01746     10.94840     11.79817        -0.007094     -0.004162     -0.000568
     -2.17598      6.58629     11.76554        -0.006700      0.009613     -0.005700
      0.16713      4.91165      7.71600         0.034542      0.001275      0.003928
      2.33524      9.39454      7.97236        -0.016322      0.032123      0.006949
      4.61326      2.58143      6.78640        -0.007381      0.009889     -0.006568
      7.01289      9.11460     12.62927         0.014896      0.000434      0.004093
      4.46578     10.34145      1.87181        -0.001526      0.018296     -0.016066
      2.46894      1.61076     12.84207         0.003197     -0.014621      0.008151
      9.12582      5.37170      2.95587         0.008772     -0.008400      0.006894
      6.76527      7.10188      6.97035        -0.007863     -0.002710      0.009465
      6.92690      0.99555      2.92613        -0.011889      0.003580     -0.009112
     -2.37573      9.50095      7.76656        -0.002884      0.002677     -0.002034
      2.49028      6.45556     11.66842        -0.022046     -0.027147      0.000055
      4.45652      5.50067      2.99282         0.021727      0.032739      0.005760
     11.23143      1.46831     12.68227         0.008715     -0.000173     -0.000733
     -4.30281     10.49049      2.04371        -0.007596     -0.011023      0.001757
      9.32156      2.46050      6.97419         0.004341      0.002642      0.001195
     -1.58475      2.96242      0.10463         0.001922     -0.010946      0.019102
     -1.56443     11.00339      9.87212         0.005069     -0.006753      0.008165
     -1.46097      4.95019      9.96628        -0.002066      0.001290      0.023969
      3.87058      7.78504      9.82248         0.014527     -0.013188     -0.027981
      5.23047      0.76543      5.11854         0.006317      0.010773      0.026549
      5.37924      8.65748      0.24223         0.016786      0.004880      0.026487
     -3.13037     11.65333      0.15596        -0.013098     -0.008142      0.008086
     10.40452      3.82290      5.03626        -0.003677     -0.006236     -0.008459
      5.41001      7.12933      4.89421        -0.002950     -0.010993      0.010392
     -3.47437      8.14216      9.70062        -0.001769      0.005099     -0.008336
      1.52034      4.81768      9.79643         0.000151      0.004751     -0.008734
      3.14069      4.18427      4.87893         0.006784      0.005151      0.000434
     10.07771      0.30304     14.57815         0.006634      0.007906     -0.009265
      8.50691      8.99132     14.63234         0.000897      0.010529     -0.000385
      8.50101      0.97866      4.85839        -0.007198      0.016509     -0.007218
      1.71028     11.23431      9.60677        -0.005670      0.002743     -0.018551
      1.55805      3.29495     14.47387        -0.007239     -0.000300     -0.001738
      8.40546      6.98819      4.76733         0.003606      0.002223      0.000989
 -----------------------------------------------------------------------------------
    total drift:                               -0.019517     -0.293357      0.637675


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96580051 eV

  energy  without entropy=    -1008.96580051  energy(sigma->0) =    -1008.96580051
 
 d Force = 0.1347669E-04[ 0.796E-05, 0.190E-04]  d Energy =-0.2575469E-04 0.392E-04
 d Force = 0.3438693E+00[ 0.344E+00, 0.344E+00]  d Ewald  = 0.3216563E+00 0.222E-01


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


    POTLOK:  cpu time      2.4655: real time      2.4757


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


 stress matrix after NEB project (eV)
     -0.26013     -0.10190     -0.09610
     -0.10495     -0.05691      0.00237
     -0.09523      0.00547     -0.41875
  FORCES: max atom, RMS     0.065057    0.024677
  FORCE total and by dimension    0.257638    0.057285
  Stress total and by dimension    0.534790    0.418753


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


    WAVPRE:  cpu time     11.7392: real time     13.1873
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45221.86 KBytes
  max/ min on nodes  :       1538.25        989.70

    ORTHCH:  cpu time      0.1886: real time      0.1890
    POTLOK:  cpu time      2.4660: real time      2.4718
    EDDIAG:  cpu time      0.5514: real time      0.5527
     LOOP+:  cpu time     50.6710: real time     52.2176


--------------------------------------- Ionic step       12  -------------------------------------------




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


    TRIAL :  cpu time      3.1507: real time      3.1581
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1596: real time      3.1670

 eigenvalue-minimisations  :  3140
 total energy-change (2. order) :-0.2418993E-03  (-0.6869415E-02)
 number of electron     771.0000084 magnetization       1.0000000
 augmentation part      164.3522994 magnetization       0.0529935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.87901229
  Ewald energy   TEWEN  =     -3840.36189104
  -Hartree energ DENC   =    -65603.69658622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41519569
  PAW double counting   =     84538.76086601   -91973.02935873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.21012098
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96604138 eV

  energy without entropy =    -1008.96604138  energy(sigma->0) =    -1008.96604138


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




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


    TRIAL :  cpu time      3.4897: real time      3.4980
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4911: real time      3.4994

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.1825258E-03  (-0.1825254E-03)
 number of electron     771.0000084 magnetization       1.0000000
 augmentation part      164.3522994 magnetization       0.0529935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.87901229
  Ewald energy   TEWEN  =     -3840.36189104
  -Hartree energ DENC   =    -65603.69658622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41519569
  PAW double counting   =     84538.76086601   -91973.02935873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.21030350
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96622390 eV

  energy without entropy =    -1008.96622390  energy(sigma->0) =    -1008.96622390


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




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


    TRIAL :  cpu time      2.7331: real time      2.7396
    CORREC:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.7343: real time      2.7413

 eigenvalue-minimisations  :  2590
 total energy-change (2. order) :-0.1379602E-04  (-0.1379705E-04)
 number of electron     771.0000084 magnetization       1.0000000
 augmentation part      164.3522994 magnetization       0.0529935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.87901229
  Ewald energy   TEWEN  =     -3840.36189104
  -Hartree energ DENC   =    -65603.69658622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41519569
  PAW double counting   =     84538.76086601   -91973.02935873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.21031730
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96623770 eV

  energy without entropy =    -1008.96623770  energy(sigma->0) =    -1008.96623770


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




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


    TRIAL :  cpu time      2.0783: real time      2.0832
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.0792: real time      2.0846

 eigenvalue-minimisations  :  1620
 total energy-change (2. order) :-0.1289445E-05  (-0.1287175E-05)
 number of electron     771.0000084 magnetization       1.0000000
 augmentation part      164.3522994 magnetization       0.0529935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.87901229
  Ewald energy   TEWEN  =     -3840.36189104
  -Hartree energ DENC   =    -65603.69658622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41519569
  PAW double counting   =     84538.76086601   -91973.02935873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.21031859
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96623899 eV

  energy without entropy =    -1008.96623899  energy(sigma->0) =    -1008.96623899


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




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


    TRIAL :  cpu time      1.8856: real time      1.8901
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1668: real time      0.1672
    --------------------------------------------
      LOOP:  cpu time      2.0536: real time      2.0587

 eigenvalue-minimisations  :  1390
 total energy-change (2. order) :-0.3253808E-06  (-0.3260199E-06)
 number of electron     771.0000088 magnetization       1.0000000
 augmentation part      164.3540536 magnetization       0.0527483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.87901229
  Ewald energy   TEWEN  =     -3840.36189104
  -Hartree energ DENC   =    -65603.69658622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41519569
  PAW double counting   =     84538.76086601   -91973.02935873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.21031891
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96623931 eV

  energy without entropy =    -1008.96623931  energy(sigma->0) =    -1008.96623931


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5423: real time      0.5436
    SETDIJ:  cpu time      1.8310: real time      1.8353
    TRIAL :  cpu time      2.0715: real time      2.0768
    CORREC:  cpu time      3.3753: real time      3.3835
    CHARGE:  cpu time      0.1574: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.9783: real time      7.9983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1457246E-03  (-0.8875711E-05)
 number of electron     771.0000088 magnetization       1.0000000
 augmentation part      164.3538974 magnetization       0.0527091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.87901229
  Ewald energy   TEWEN  =     -3840.36189104
  -Hartree energ DENC   =    -65602.95766205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.38410063
  PAW double counting   =     84541.40074795   -91975.69646464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.89077833
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96609359 eV

  energy without entropy =    -1008.96609359  energy(sigma->0) =    -1008.96609359


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4869: real time      0.4881
    SETDIJ:  cpu time      1.9712: real time      1.9758
    TRIAL :  cpu time      1.9363: real time      1.9411
    CORREC:  cpu time      3.4281: real time      3.4364
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.9818: real time      8.0013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9038049E-05  (-0.2206978E-04)
 number of electron     771.0000088 magnetization       1.0000000
 augmentation part      164.3543254 magnetization       0.0526645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.87901229
  Ewald energy   TEWEN  =     -3840.36189104
  -Hartree energ DENC   =    -65602.99914525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.38663996
  PAW double counting   =     84541.30557474   -91975.58823498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.86489995
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96610263 eV

  energy without entropy =    -1008.96610263  energy(sigma->0) =    -1008.96610263


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4966: real time      0.4977
    SETDIJ:  cpu time      1.9305: real time      1.9350
    TRIAL :  cpu time      2.1316: real time      2.1370
    CORREC:  cpu time      3.4405: real time      3.4489
    CHARGE:  cpu time      0.1922: real time      0.1927
    --------------------------------------------
      LOOP:  cpu time      8.1928: real time      8.2128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2145892E-04  (-0.8667494E-05)
 number of electron     771.0000088 magnetization       1.0000000
 augmentation part      164.3543216 magnetization       0.0527544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.87901229
  Ewald energy   TEWEN  =     -3840.36189104
  -Hartree energ DENC   =    -65603.24666619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39866240
  PAW double counting   =     84541.18787928   -91975.50642969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.59353274
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96612409 eV

  energy without entropy =    -1008.96612409  energy(sigma->0) =    -1008.96612409


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4969: real time      0.4981
    SETDIJ:  cpu time      1.9056: real time      1.9100
    TRIAL :  cpu time      2.0093: real time      2.0144
    CORREC:  cpu time      3.3963: real time      3.4046
    EDDIAG:  cpu time      0.5737: real time      0.5751
    CHARGE:  cpu time      0.1880: real time      0.1895
    --------------------------------------------
      LOOP:  cpu time      8.5709: real time      8.5931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9308293E-05  (-0.3671853E-05)
 number of electron     771.0000088 magnetization       1.0000000
 augmentation part      164.3549008 magnetization       0.0528230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.87901229
  Ewald energy   TEWEN  =     -3840.36189104
  -Hartree energ DENC   =    -65603.23282089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39850751
  PAW double counting   =     84540.99539944   -91975.28261902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.63856329
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96613339 eV

  energy without entropy =    -1008.96613339  energy(sigma->0) =    -1008.96613339


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


  average scaling for gradient   0.7395


 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 -85.8942       2 -53.9271       3 -54.2153       4 -54.2343       5 -53.7854
       6 -51.7291       7 -51.9418       8 -52.4242       9 -51.7269      10-106.0312
      11-105.9134      12-105.5077      13-105.8809      14-105.4020      15-106.0372
      16-104.8063      17-106.0240      18-105.3573      19-105.6743      20-105.8191
      21-105.3524      22-104.7968      23-105.6294      24 -84.9057      25 -85.5392
      26 -85.2308      27 -86.0683      28 -85.4321      29 -85.2445      30 -85.0400
      31 -85.2909      32 -86.1403      33 -85.5299      34 -84.9048      35 -85.1893
      36 -85.0825      37 -85.4375      38-125.3221      39-125.5268      40-126.2607
      41-123.5503      42-125.5535      43-126.8452      44-125.2917      45-125.5839
      46-125.3104      47-125.5291      48-125.3944      49-123.9601      50-124.2708
      51-126.8833      52-123.5020      53-125.5828      54-125.2627      55-126.2058
      56-125.0657      57-125.6058      58-125.3756      59-123.4784      60-125.4818
      61-126.7600      62-124.1335      63-126.2433      64-125.3436      65-123.4656
      66-126.2832      67-123.8140      68-125.4136      69-125.3454      70-126.7938
      71-125.4236      72-125.0587      73-125.6156      74-125.0621      75-125.5879
      76-125.3422      77-125.0838      78-126.0623      79-125.9284      80-125.0818
      81-125.6714      82-125.6588      83-125.3045      84-125.0552      85-125.5503
      86-125.1156      87-125.3135      88-125.0560      89-125.3160      90-125.2909
      91-125.1117      92-125.3190      93-126.6333      94-125.1944      95-124.8548
      96-125.9317      97-125.4759      98-125.3497      99-123.6874     100-126.2161
     101-123.6864     102-126.3101     103-123.7947     104-125.3716     105-125.2941
     106-126.6331     107-125.9807     108-125.4471     109-125.1371
 
 
 
 E-fermi :   1.7170     XC(G=0):  -6.4953     alpha+bet : -5.9033

 Fermi energy:         1.7170460029

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1802      1.00000
      2    -140.1661      1.00000
      3    -139.8717      1.00000
      4    -139.7318      1.00000
      5    -138.3590      1.00000
      6    -137.8769      1.00000
      7    -137.6623      1.00000
      8    -137.6611      1.00000
      9    -113.2806      1.00000
     10    -106.8613      1.00000
     11    -106.8555      1.00000
     12    -106.8489      1.00000
     13    -106.7360      1.00000
     14    -106.7054      1.00000
     15    -106.6433      1.00000
     16    -106.4977      1.00000
     17    -106.4539      1.00000
     18    -106.3313      1.00000
     19    -106.2243      1.00000
     20    -106.1803      1.00000
     21    -106.1757      1.00000
     22    -105.6302      1.00000
     23    -105.6206      1.00000
     24     -94.4333      1.00000
     25     -94.4155      1.00000
     26     -94.4135      1.00000
     27     -94.3970      1.00000
     28     -94.3490      1.00000
     29     -94.3336      1.00000
     30     -94.1118      1.00000
     31     -94.1018      1.00000
     32     -94.0584      1.00000
     33     -93.9711      1.00000
     34     -93.9602      1.00000
     35     -93.9128      1.00000
     36     -92.6004      1.00000
     37     -92.5749      1.00000
     38     -92.5520      1.00000
     39     -92.1259      1.00000
     40     -92.0826      1.00000
     41     -92.0681      1.00000
     42     -91.9236      1.00000
     43     -91.9213      1.00000
     44     -91.8604      1.00000
     45     -91.8592      1.00000
     46     -91.8502      1.00000
     47     -91.8493      1.00000
     48     -69.2535      1.00000
     49     -69.1810      1.00000
     50     -69.1296      1.00000
     51     -66.6029      1.00000
     52     -66.5954      1.00000
     53     -66.5948      1.00000
     54     -66.5888      1.00000
     55     -66.5835      1.00000
     56     -66.5824      1.00000
     57     -66.5795      1.00000
     58     -66.5746      1.00000
     59     -66.5563      1.00000
     60     -66.4774      1.00000
     61     -66.4694      1.00000
     62     -66.4492      1.00000
     63     -66.4473      1.00000
     64     -66.4369      1.00000
     65     -66.4177      1.00000
     66     -66.3992      1.00000
     67     -66.3721      1.00000
     68     -66.3441      1.00000
     69     -66.2535      1.00000
     70     -66.2282      1.00000
     71     -66.2048      1.00000
     72     -66.1967      1.00000
     73     -66.1944      1.00000
     74     -66.1470      1.00000
     75     -66.0874      1.00000
     76     -66.0671      1.00000
     77     -66.0258      1.00000
     78     -65.9813      1.00000
     79     -65.9622      1.00000
     80     -65.9363      1.00000
     81     -65.9324      1.00000
     82     -65.9165      1.00000
     83     -65.9148      1.00000
     84     -65.9095      1.00000
     85     -65.8761      1.00000
     86     -65.8706      1.00000
     87     -65.4010      1.00000
     88     -65.3925      1.00000
     89     -65.3613      1.00000
     90     -65.3482      1.00000
     91     -65.3126      1.00000
     92     -65.3050      1.00000
     93     -25.6805      1.00000
     94     -25.3639      1.00000
     95     -24.9684      1.00000
     96     -24.9599      1.00000
     97     -24.9417      1.00000
     98     -24.8919      1.00000
     99     -24.6905      1.00000
    100     -24.6406      1.00000
    101     -24.5477      1.00000
    102     -24.4908      1.00000
    103     -24.3416      1.00000
    104     -24.3149      1.00000
    105     -24.2017      1.00000
    106     -24.1781      1.00000
    107     -23.9242      1.00000
    108     -23.3549      1.00000
    109     -23.3125      1.00000
    110     -23.1743      1.00000
    111     -23.1165      1.00000
    112     -22.9539      1.00000
    113     -22.8870      1.00000
    114     -22.8609      1.00000
    115     -22.7236      1.00000
    116     -22.6497      1.00000
    117     -22.5901      1.00000
    118     -22.5467      1.00000
    119     -22.5050      1.00000
    120     -22.4339      1.00000
    121     -22.3872      1.00000
    122     -22.3435      1.00000
    123     -22.2894      1.00000
    124     -22.2588      1.00000
    125     -22.2534      1.00000
    126     -22.2372      1.00000
    127     -22.2271      1.00000
    128     -22.1825      1.00000
    129     -22.1570      1.00000
    130     -22.1251      1.00000
    131     -22.0306      1.00000
    132     -22.0001      1.00000
    133     -21.9885      1.00000
    134     -21.9845      1.00000
    135     -21.9755      1.00000
    136     -21.9753      1.00000
    137     -21.9570      1.00000
    138     -21.9445      1.00000
    139     -21.9146      1.00000
    140     -21.9063      1.00000
    141     -21.8919      1.00000
    142     -21.8638      1.00000
    143     -21.8472      1.00000
    144     -21.8169      1.00000
    145     -21.8146      1.00000
    146     -21.7683      1.00000
    147     -21.7626      1.00000
    148     -21.7458      1.00000
    149     -21.7258      1.00000
    150     -21.7012      1.00000
    151     -21.6730      1.00000
    152     -21.6615      1.00000
    153     -21.3202      1.00000
    154     -20.7414      1.00000
    155     -20.6461      1.00000
    156     -20.5532      1.00000
    157     -20.4448      1.00000
    158     -20.3671      1.00000
    159     -20.0392      1.00000
    160     -19.9872      1.00000
    161     -19.8168      1.00000
    162     -19.7636      1.00000
    163     -19.7126      1.00000
    164     -19.5499      1.00000
    165     -14.1141      1.00000
    166     -13.2871      1.00000
    167     -13.2503      1.00000
    168     -13.1585      1.00000
    169     -13.0329      1.00000
    170     -12.6073      1.00000
    171     -12.1893      1.00000
    172     -12.1343      1.00000
    173     -12.0839      1.00000
    174     -12.0294      1.00000
    175     -11.8230      1.00000
    176     -11.8104      1.00000
    177     -11.7769      1.00000
    178     -11.5189      1.00000
    179     -11.3993      1.00000
    180     -10.8385      1.00000
    181     -10.8237      1.00000
    182     -10.7829      1.00000
    183     -10.7055      1.00000
    184     -10.4857      1.00000
    185     -10.3138      1.00000
    186     -10.2576      1.00000
    187     -10.2207      1.00000
    188     -10.1572      1.00000
    189     -10.0341      1.00000
    190      -9.9993      1.00000
    191      -9.9604      1.00000
    192      -9.8714      1.00000
    193      -9.7875      1.00000
    194      -9.7754      1.00000
    195      -9.7110      1.00000
    196      -9.5724      1.00000
    197      -9.5411      1.00000
    198      -9.5136      1.00000
    199      -9.4094      1.00000
    200      -9.3648      1.00000
    201      -9.3269      1.00000
    202      -9.2600      1.00000
    203      -9.1632      1.00000
    204      -9.1434      1.00000
    205      -9.0792      1.00000
    206      -9.0400      1.00000
    207      -9.0033      1.00000
    208      -8.9215      1.00000
    209      -8.9131      1.00000
    210      -8.8864      1.00000
    211      -8.8523      1.00000
    212      -8.8459      1.00000
    213      -8.8311      1.00000
    214      -8.7955      1.00000
    215      -8.7271      1.00000
    216      -8.6703      1.00000
    217      -8.5881      1.00000
    218      -8.5453      1.00000
    219      -8.5116      1.00000
    220      -8.4625      1.00000
    221      -8.4385      1.00000
    222      -8.4104      1.00000
    223      -8.2893      1.00000
    224      -8.2272      1.00000
    225      -7.9740      1.00000
    226      -7.9616      1.00000
    227      -7.6128      1.00000
    228      -7.5970      1.00000
    229      -7.4230      1.00000
    230      -7.3762      1.00000
    231      -7.3671      1.00000
    232      -7.3190      1.00000
    233      -7.1572      1.00000
    234      -7.1393      1.00000
    235      -7.0802      1.00000
    236      -7.0396      1.00000
    237      -7.0065      1.00000
    238      -6.9610      1.00000
    239      -6.8492      1.00000
    240      -6.8202      1.00000
    241      -6.7783      1.00000
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    243      -6.6669      1.00000
    244      -6.6397      1.00000
    245      -6.6125      1.00000
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    248      -6.5329      1.00000
    249      -6.5189      1.00000
    250      -6.4910      1.00000
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    252      -6.4681      1.00000
    253      -6.4292      1.00000
    254      -6.4029      1.00000
    255      -6.3846      1.00000
    256      -6.3703      1.00000
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    261      -6.2588      1.00000
    262      -6.1823      1.00000
    263      -6.1464      1.00000
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    265      -6.0896      1.00000
    266      -5.9787      1.00000
    267      -5.9282      1.00000
    268      -5.8932      1.00000
    269      -5.8692      1.00000
    270      -5.8550      1.00000
    271      -5.8504      1.00000
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    275      -5.7485      1.00000
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    280      -5.5076      1.00000
    281      -5.4752      1.00000
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    284      -5.4376      1.00000
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    286      -5.3594      1.00000
    287      -5.3555      1.00000
    288      -5.3425      1.00000
    289      -5.3313      1.00000
    290      -5.2991      1.00000
    291      -5.2822      1.00000
    292      -5.2592      1.00000
    293      -5.2431      1.00000
    294      -5.1975      1.00000
    295      -5.1703      1.00000
    296      -5.1573      1.00000
    297      -5.1476      1.00000
    298      -5.1319      1.00000
    299      -5.1194      1.00000
    300      -5.1166      1.00000
    301      -5.1009      1.00000
    302      -5.0902      1.00000
    303      -5.0711      1.00000
    304      -5.0421      1.00000
    305      -5.0220      1.00000
    306      -5.0065      1.00000
    307      -4.9681      1.00000
    308      -4.9611      1.00000
    309      -4.9312      1.00000
    310      -4.8751      1.00000
    311      -4.8657      1.00000
    312      -4.7880      1.00000
    313      -4.7764      1.00000
    314      -4.7111      1.00000
    315      -4.6669      1.00000
    316      -4.6495      1.00000
    317      -4.6271      1.00000
    318      -4.5891      1.00000
    319      -4.5422      1.00000
    320      -4.5222      1.00000
    321      -4.5128      1.00000
    322      -4.4786      1.00000
    323      -4.3988      1.00000
    324      -4.3505      1.00000
    325      -4.3467      1.00000
    326      -4.3080      1.00000
    327      -4.3015      1.00000
    328      -4.2823      1.00000
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    330      -4.2152      1.00000
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    336      -4.0626      1.00000
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    338      -4.0374      1.00000
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    342      -3.9558      1.00000
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    345      -3.8790      1.00000
    346      -3.8576      1.00000
    347      -3.8502      1.00000
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    352      -3.7403      1.00000
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    365      -3.3709      1.00000
    366      -3.3314      1.00000
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    368      -3.2605      1.00000
    369      -3.2419      1.00000
    370      -3.2003      1.00000
    371      -3.0267      1.00000
    372      -2.9291      1.00000
    373      -2.8692      1.00000
    374      -2.7715      1.00000
    375      -2.6647      1.00000
    376      -2.6276      1.00000
    377      -2.5971      1.00000
    378      -2.5315      1.00000
    379      -2.2122      1.00000
    380      -2.1342      1.00000
    381       0.1374      1.00000
    382       0.1923      1.00000
    383       0.1964      1.00000
    384       0.2175      1.00000
    385       0.2674      1.00000
    386       1.3636      1.00000
    387       3.3371      0.00000
    388       4.0112      0.00000
    389       4.1181      0.00000
    390       4.4507      0.00000
    391       4.5326      0.00000
    392       4.6257      0.00000
    393       4.7237      0.00000
    394       4.8376      0.00000
    395       5.0152      0.00000
    396       5.0686      0.00000
    397       5.1289      0.00000
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    414       6.3058      0.00000
    415       6.3219      0.00000
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    417       6.4580      0.00000
    418       6.4721      0.00000
    419       6.5184      0.00000
    420       6.5536      0.00000
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    520       9.4538      0.00000
 Fermi energy:         1.7170460029

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1801      1.00000
      2    -140.1661      1.00000
      3    -139.8715      1.00000
      4    -139.7318      1.00000
      5    -138.3582      1.00000
      6    -137.8768      1.00000
      7    -137.6624      1.00000
      8    -137.6610      1.00000
      9    -113.1449      1.00000
     10    -106.8613      1.00000
     11    -106.8555      1.00000
     12    -106.8484      1.00000
     13    -106.7360      1.00000
     14    -106.7054      1.00000
     15    -106.6433      1.00000
     16    -106.4977      1.00000
     17    -106.4539      1.00000
     18    -106.3313      1.00000
     19    -106.2243      1.00000
     20    -106.1803      1.00000
     21    -106.1757      1.00000
     22    -105.6302      1.00000
     23    -105.6205      1.00000
     24     -94.4332      1.00000
     25     -94.4155      1.00000
     26     -94.4135      1.00000
     27     -94.3970      1.00000
     28     -94.3489      1.00000
     29     -94.3336      1.00000
     30     -94.1118      1.00000
     31     -94.1019      1.00000
     32     -94.0583      1.00000
     33     -93.9710      1.00000
     34     -93.9601      1.00000
     35     -93.9128      1.00000
     36     -92.6002      1.00000
     37     -92.5753      1.00000
     38     -92.5517      1.00000
     39     -92.1259      1.00000
     40     -92.0826      1.00000
     41     -92.0682      1.00000
     42     -91.9235      1.00000
     43     -91.9213      1.00000
     44     -91.8604      1.00000
     45     -91.8592      1.00000
     46     -91.8501      1.00000
     47     -91.8493      1.00000
     48     -69.0855      1.00000
     49     -69.0415      1.00000
     50     -68.9976      1.00000
     51     -66.6029      1.00000
     52     -66.5954      1.00000
     53     -66.5943      1.00000
     54     -66.5888      1.00000
     55     -66.5835      1.00000
     56     -66.5818      1.00000
     57     -66.5795      1.00000
     58     -66.5746      1.00000
     59     -66.5553      1.00000
     60     -66.4774      1.00000
     61     -66.4694      1.00000
     62     -66.4492      1.00000
     63     -66.4473      1.00000
     64     -66.4369      1.00000
     65     -66.4177      1.00000
     66     -66.3990      1.00000
     67     -66.3721      1.00000
     68     -66.3440      1.00000
     69     -66.2535      1.00000
     70     -66.2282      1.00000
     71     -66.2048      1.00000
     72     -66.1967      1.00000
     73     -66.1944      1.00000
     74     -66.1470      1.00000
     75     -66.0874      1.00000
     76     -66.0670      1.00000
     77     -66.0258      1.00000
     78     -65.9813      1.00000
     79     -65.9622      1.00000
     80     -65.9363      1.00000
     81     -65.9324      1.00000
     82     -65.9165      1.00000
     83     -65.9148      1.00000
     84     -65.9095      1.00000
     85     -65.8761      1.00000
     86     -65.8706      1.00000
     87     -65.4010      1.00000
     88     -65.3924      1.00000
     89     -65.3613      1.00000
     90     -65.3481      1.00000
     91     -65.3126      1.00000
     92     -65.3049      1.00000
     93     -25.6802      1.00000
     94     -25.3637      1.00000
     95     -24.9682      1.00000
     96     -24.9597      1.00000
     97     -24.9414      1.00000
     98     -24.8918      1.00000
     99     -24.6897      1.00000
    100     -24.6386      1.00000
    101     -24.5473      1.00000
    102     -24.4891      1.00000
    103     -24.3416      1.00000
    104     -24.3149      1.00000
    105     -24.2016      1.00000
    106     -24.1778      1.00000
    107     -23.9241      1.00000
    108     -23.3544      1.00000
    109     -23.3123      1.00000
    110     -23.1734      1.00000
    111     -23.1154      1.00000
    112     -22.9532      1.00000
    113     -22.8869      1.00000
    114     -22.8608      1.00000
    115     -22.7225      1.00000
    116     -22.6494      1.00000
    117     -22.5895      1.00000
    118     -22.5457      1.00000
    119     -22.5043      1.00000
    120     -22.4321      1.00000
    121     -22.3870      1.00000
    122     -22.3434      1.00000
    123     -22.2799      1.00000
    124     -22.2559      1.00000
    125     -22.2533      1.00000
    126     -22.2358      1.00000
    127     -22.2270      1.00000
    128     -22.1822      1.00000
    129     -22.1568      1.00000
    130     -22.1215      1.00000
    131     -22.0297      1.00000
    132     -21.9990      1.00000
    133     -21.9880      1.00000
    134     -21.9838      1.00000
    135     -21.9751      1.00000
    136     -21.9714      1.00000
    137     -21.9561      1.00000
    138     -21.9443      1.00000
    139     -21.9142      1.00000
    140     -21.9041      1.00000
    141     -21.8916      1.00000
    142     -21.8630      1.00000
    143     -21.8469      1.00000
    144     -21.8166      1.00000
    145     -21.8141      1.00000
    146     -21.7671      1.00000
    147     -21.7590      1.00000
    148     -21.7455      1.00000
    149     -21.7248      1.00000
    150     -21.7010      1.00000
    151     -21.6723      1.00000
    152     -21.6614      1.00000
    153     -21.2667      1.00000
    154     -20.7412      1.00000
    155     -20.6109      1.00000
    156     -20.5528      1.00000
    157     -20.4444      1.00000
    158     -20.3611      1.00000
    159     -20.0392      1.00000
    160     -19.9869      1.00000
    161     -19.8164      1.00000
    162     -19.7632      1.00000
    163     -19.7122      1.00000
    164     -19.5495      1.00000
    165     -14.1137      1.00000
    166     -13.2863      1.00000
    167     -13.2499      1.00000
    168     -13.1577      1.00000
    169     -13.0324      1.00000
    170     -12.6068      1.00000
    171     -12.1886      1.00000
    172     -12.1340      1.00000
    173     -12.0836      1.00000
    174     -12.0280      1.00000
    175     -11.8228      1.00000
    176     -11.8100      1.00000
    177     -11.7765      1.00000
    178     -11.5186      1.00000
    179     -11.3990      1.00000
    180     -10.8369      1.00000
    181     -10.8232      1.00000
    182     -10.7819      1.00000
    183     -10.7049      1.00000
    184     -10.4841      1.00000
    185     -10.3119      1.00000
    186     -10.2568      1.00000
    187     -10.2196      1.00000
    188     -10.1568      1.00000
    189     -10.0334      1.00000
    190      -9.9987      1.00000
    191      -9.9585      1.00000
    192      -9.8700      1.00000
    193      -9.7869      1.00000
    194      -9.7748      1.00000
    195      -9.7097      1.00000
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    197      -9.5401      1.00000
    198      -9.5131      1.00000
    199      -9.4087      1.00000
    200      -9.3646      1.00000
    201      -9.3259      1.00000
    202      -9.2589      1.00000
    203      -9.1621      1.00000
    204      -9.1428      1.00000
    205      -9.0788      1.00000
    206      -9.0389      1.00000
    207      -9.0030      1.00000
    208      -8.9207      1.00000
    209      -8.9128      1.00000
    210      -8.8861      1.00000
    211      -8.8512      1.00000
    212      -8.8452      1.00000
    213      -8.8309      1.00000
    214      -8.7953      1.00000
    215      -8.7268      1.00000
    216      -8.6698      1.00000
    217      -8.5876      1.00000
    218      -8.5446      1.00000
    219      -8.5096      1.00000
    220      -8.4616      1.00000
    221      -8.4380      1.00000
    222      -8.4083      1.00000
    223      -8.2879      1.00000
    224      -8.2268      1.00000
    225      -7.9684      1.00000
    226      -7.9454      1.00000
    227      -7.6119      1.00000
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    238      -6.9572      1.00000
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    240      -6.8197      1.00000
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    242      -6.7152      1.00000
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    250      -6.4907      1.00000
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    255      -6.3840      1.00000
    256      -6.3689      1.00000
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    260      -6.2852      1.00000
    261      -6.2578      1.00000
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    263      -6.1455      1.00000
    264      -6.1035      1.00000
    265      -6.0870      1.00000
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    268      -5.8926      1.00000
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    300      -5.1126      1.00000
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    472       7.9567      0.00000
    473       7.9977      0.00000
    474       8.0328      0.00000
    475       8.0615      0.00000
    476       8.0961      0.00000
    477       8.1042      0.00000
    478       8.1288      0.00000
    479       8.1518      0.00000
    480       8.2112      0.00000
    481       8.2491      0.00000
    482       8.2643      0.00000
    483       8.2669      0.00000
    484       8.2931      0.00000
    485       8.3543      0.00000
    486       8.3950      0.00000
    487       8.4044      0.00000
    488       8.4365      0.00000
    489       8.4806      0.00000
    490       8.5388      0.00000
    491       8.5587      0.00000
    492       8.5912      0.00000
    493       8.6051      0.00000
    494       8.6557      0.00000
    495       8.6656      0.00000
    496       8.7271      0.00000
    497       8.7392      0.00000
    498       8.7509      0.00000
    499       8.7707      0.00000
    500       8.8258      0.00000
    501       8.8344      0.00000
    502       8.8695      0.00000
    503       8.8856      0.00000
    504       8.8993      0.00000
    505       8.9202      0.00000
    506       8.9498      0.00000
    507       8.9864      0.00000
    508       9.0043      0.00000
    509       9.0317      0.00000
    510       9.1281      0.00000
    511       9.1474      0.00000
    512       9.2050      0.00000
    513       9.2395      0.00000
    514       9.2531      0.00000
    515       9.2660      0.00000
    516       9.2817      0.00000
    517       9.3333      0.00000
    518       9.3611      0.00000
    519       9.4137      0.00000
    520       9.4609      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
-79.954  15.922 -16.220  -0.014   0.013  -0.002  -0.013   0.011
 15.922   3.732  -6.564   0.009  -0.001  -0.006   0.009  -0.001
-16.220  -6.564  15.484  -0.011   0.003   0.008  -0.003   0.002
 -0.014   0.009  -0.011 -72.763  -0.012  -0.004 -63.446  -0.010
  0.013  -0.001   0.003  -0.012 -72.796  -0.009  -0.010 -63.475
 -0.002  -0.006   0.008  -0.004  -0.009 -72.771  -0.004  -0.007
 -0.013   0.009  -0.003 -63.446  -0.010  -0.004 -55.376  -0.008
  0.011  -0.001   0.002  -0.010 -63.475  -0.007  -0.008 -55.402
 -0.002  -0.006   0.005  -0.004  -0.007 -63.453  -0.004  -0.006
 -0.038  -0.013   0.048   8.856  -0.006  -0.001   5.242  -0.005
  0.004  -0.002   0.006  -0.006   8.850  -0.007  -0.005   5.244
  0.022   0.013  -0.029  -0.001  -0.007   8.855   0.007  -0.007
 -0.009  -0.002  -0.044   0.003   0.001  -0.020   0.000   0.001
 -0.013   0.002  -0.003   0.009  -0.019   0.001   0.008  -0.017
 -0.021  -0.000  -0.025   0.011   0.012   0.000   0.008   0.010
 -0.010   0.003  -0.004   0.001   0.005   0.008   0.001   0.005
 -0.003   0.001   0.012   0.018  -0.000   0.000   0.017  -0.000
 -0.020  -0.011   0.081  -0.017  -0.000   0.037  -0.014  -0.000
  0.011  -0.002   0.003  -0.006   0.016  -0.000  -0.005   0.017
  0.000  -0.007   0.049  -0.018  -0.007   0.014  -0.016  -0.006
  0.011  -0.002  -0.003  -0.000   0.000  -0.006  -0.000  -0.002
  0.010   0.002  -0.023  -0.010  -0.000  -0.007  -0.013  -0.000
  0.032   0.035  -0.013   0.032  -0.000  -0.051   0.031  -0.000
 -0.009   0.001  -0.002   0.003  -0.017  -0.000   0.002  -0.015
  0.013   0.022  -0.010   0.025   0.002  -0.028   0.024   0.001
 -0.011  -0.001  -0.001  -0.000   0.001   0.004  -0.000  -0.000
 -0.011  -0.009   0.002   0.009   0.000   0.017   0.007   0.001
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.005  -0.000
  0.000   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.008   0.001  -0.022  -0.002   0.000  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.000   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.010   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.012  -0.000   0.033   0.001  -0.021   0.026   0.001
 -0.001  -0.001   0.000   0.004   0.017   0.005   0.003   0.017
  0.004   0.006   0.001   0.001   0.006   0.017   0.004   0.005
 -0.002  -0.001   0.000  -0.002   0.023  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.003  -0.008   0.013   0.002
  0.001   0.001   0.000  -0.003  -0.001   0.000  -0.002  -0.002
 -0.001  -0.004  -0.002  -0.006  -0.001  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.922  15.883 -16.217  -0.000   0.013  -0.021   0.001   0.011
 15.883   3.754  -6.501   0.000  -0.001   0.005  -0.000  -0.001
-16.217  -6.501  15.864   0.028   0.002  -0.035   0.016   0.003
 -0.000   0.000   0.028 -72.661  -0.004   0.015 -63.362  -0.003
  0.013  -0.001   0.002  -0.004 -72.685  -0.002  -0.003 -63.391
 -0.021   0.005  -0.035   0.015  -0.002 -72.680   0.002  -0.002
  0.001  -0.000   0.016 -63.362  -0.003   0.002 -55.304  -0.003
  0.011  -0.001   0.003  -0.003 -63.391  -0.002  -0.003 -55.334
 -0.019   0.006  -0.020   0.002  -0.002 -63.373  -0.006  -0.002
  0.007   0.002  -0.034   8.875   0.000   0.110   5.262   0.000
  0.003  -0.003   0.010   0.000   8.946   0.001   0.000   5.344
 -0.030  -0.005   0.049   0.110   0.001   8.815   0.121   0.001
  0.008  -0.057   0.067  -0.013   0.000   0.000  -0.009   0.000
 -0.004  -0.000   0.001   0.009  -0.021   0.000   0.008  -0.020
 -0.014  -0.031   0.037   0.002   0.011   0.013   0.003   0.010
 -0.002  -0.000   0.002   0.000   0.007   0.009   0.000   0.010
 -0.008   0.015  -0.017   0.024  -0.000  -0.003   0.024  -0.000
 -0.092   0.029   0.125   0.015   0.001  -0.000   0.013   0.000
  0.002  -0.000  -0.000  -0.006   0.012   0.001  -0.005   0.009
 -0.039   0.015   0.074  -0.001  -0.006  -0.010  -0.001  -0.005
  0.002   0.000  -0.003   0.001   0.004  -0.007   0.000   0.006
  0.030  -0.008  -0.035  -0.013  -0.000   0.006  -0.010  -0.000
  0.168   0.071  -0.035  -0.041  -0.001   0.028  -0.039  -0.001
 -0.000   0.001   0.000   0.002   0.016  -0.001   0.001   0.017
  0.088   0.043  -0.023  -0.015  -0.001   0.022  -0.015  -0.003
 -0.000  -0.000  -0.001  -0.001  -0.033   0.004  -0.001  -0.034
 -0.048  -0.018   0.008  -0.014   0.001  -0.030  -0.016   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.000
  0.001   0.000  -0.002   0.000  -0.018   0.000  -0.000  -0.013
 -0.002  -0.001  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.001  -0.017   0.001   0.001  -0.012
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.014  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.001   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.023  -0.000
 -0.008   0.002  -0.008  -0.060  -0.002   0.084  -0.061  -0.002
 -0.001  -0.001  -0.000   0.000   0.007   0.000   0.000   0.019
  0.004  -0.002   0.003   0.044   0.003  -0.042   0.048   0.003
 -0.002  -0.002  -0.000  -0.002   0.016  -0.003  -0.002   0.023
 -0.010  -0.002  -0.006  -0.042   0.000   0.061  -0.044   0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.002   0.003  -0.002  -0.037   0.002   0.037  -0.049   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.121  -0.001   0.116   0.012  -0.016  -0.124  -0.013   0.016   0.005   0.000  -0.002   0.259   0.005   0.163  -0.004
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.116  -0.002   2.353  -0.009  -0.402  -0.392   0.010   0.429   0.012  -0.000  -0.011  -0.052   0.011  -0.036   0.003
 -0.000   0.012   0.000  -0.009   2.029   0.013   0.010  -0.048  -0.013  -0.000   0.003   0.000   0.012  -0.014   0.032   0.075
 -0.001  -0.016   0.002  -0.402   0.013   2.541   0.429  -0.013  -0.594  -0.011   0.000   0.016   0.111   0.004   0.072   0.002
 -0.000  -0.124   0.002  -0.392   0.010   0.429   0.439  -0.011  -0.458  -0.011   0.000   0.012   0.057  -0.012   0.040  -0.003
  0.000  -0.013  -0.000   0.010  -0.048  -0.013  -0.011   0.073   0.014   0.000  -0.002  -0.000  -0.013   0.016  -0.035  -0.082
  0.001   0.016  -0.002   0.429  -0.013  -0.594  -0.458   0.014   0.654   0.012  -0.000  -0.017  -0.121  -0.005  -0.079  -0.002
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.011   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.016   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002   0.000
  0.001   0.259  -0.000  -0.052   0.012   0.111   0.057  -0.013  -0.121  -0.002   0.000   0.003   1.912  -0.003  -0.053  -0.005
  0.000   0.005   0.000   0.011  -0.014   0.004  -0.012   0.016  -0.005   0.000  -0.001   0.000  -0.003   2.004  -0.000  -0.002
  0.000   0.163  -0.000  -0.036   0.032   0.072   0.040  -0.035  -0.079  -0.001   0.001   0.002  -0.053  -0.000   1.967  -0.005
 -0.000  -0.004   0.000   0.003   0.075   0.002  -0.003  -0.082  -0.002   0.000   0.003   0.000  -0.005  -0.002  -0.005   1.998
 -0.000  -0.065   0.000   0.035  -0.008  -0.024  -0.039   0.008   0.026   0.002  -0.000  -0.000   0.022  -0.000   0.012   0.000
  0.001  -0.019  -0.000   0.041  -0.001  -0.051  -0.045   0.001   0.055   0.001  -0.000  -0.001  -0.008   0.000   0.002   0.001
 -0.000   0.000  -0.000   0.001  -0.003  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.011  -0.000   0.001
  0.001  -0.011  -0.000   0.023   0.000  -0.031  -0.024  -0.000   0.033   0.001   0.000  -0.001   0.002  -0.000  -0.007   0.001
 -0.000   0.003  -0.000   0.000   0.004   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.006   0.001   0.021   0.007  -0.001  -0.023  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.007  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003   0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.000   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.002   0.003   0.000  -0.019   0.000   0.031   0.017  -0.001  -0.025  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.000   0.000  -0.003  -0.001  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.013  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.002   0.005   0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002
 -0.001  -0.000   0.000  -0.013  -0.000   0.019   0.011  -0.000  -0.016  -0.000   0.000   0.000  -0.001  -0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.000   0.001   0.000  -0.016   0.000   0.005   0.010  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.639  -0.001   0.320  -0.014  -0.322  -0.348   0.016   0.351   0.010  -0.000  -0.010  -0.242  -0.006  -0.137  -0.010
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.320  -0.001   0.143  -0.004  -0.136  -0.157   0.004   0.155   0.004  -0.000  -0.004  -0.113  -0.002  -0.064  -0.004
 -0.000  -0.014   0.000  -0.004   0.007   0.005   0.004  -0.004  -0.005  -0.000   0.000   0.000  -0.001   0.044  -0.005  -0.037
 -0.001  -0.322   0.001  -0.136   0.005   0.151   0.155  -0.005  -0.170  -0.004   0.000   0.004   0.124   0.002   0.073   0.001
 -0.000  -0.348   0.001  -0.157   0.004   0.155   0.173  -0.005  -0.176  -0.005   0.000   0.005   0.123   0.002   0.070   0.005
  0.000   0.016  -0.000   0.004  -0.004  -0.005  -0.005   0.000   0.005   0.000   0.000  -0.000   0.002  -0.047   0.005   0.040
  0.001   0.351  -0.001   0.155  -0.005  -0.170  -0.176   0.005   0.191   0.005  -0.000  -0.006  -0.135  -0.002  -0.079  -0.001
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.242   0.002  -0.113  -0.001   0.124   0.123   0.002  -0.135  -0.004  -0.000   0.005   0.073   0.002   0.045   0.003
 -0.000  -0.006   0.000  -0.002   0.044   0.002   0.002  -0.047  -0.002  -0.000   0.002   0.000   0.002  -0.004   0.001   0.000
 -0.000  -0.137   0.001  -0.064  -0.005   0.073   0.070   0.005  -0.079  -0.002  -0.000   0.003   0.045   0.001   0.023   0.002
 -0.000  -0.010   0.000  -0.004  -0.037   0.001   0.005   0.040  -0.001  -0.000  -0.002   0.000   0.003   0.000   0.002  -0.003
  0.000   0.062  -0.000  -0.024  -0.001  -0.068   0.026   0.001   0.074  -0.001  -0.000  -0.003  -0.018  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.009  -0.008   0.000   0.009   0.000  -0.000  -0.000  -0.002  -0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004  -0.000  -0.005  -0.004   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.004  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.001  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.003   0.000  -0.005  -0.000
  0.000  -0.000  -0.000   0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002   0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.000   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      0.0089: real time      0.0089
    FORNL :  cpu time      0.3164: real time      0.3173
    STRESS:  cpu time      2.9630: real time      2.9713
    FORCOR:  cpu time      0.4524: real time      0.4537
    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   960.87901   960.87901   960.87901
  Ewald    -225.83895 -1811.74265 -1803.11570   945.55206  1069.95919   797.99180
  Hartree 22861.49795 21377.48045 21364.33124   949.32886   989.86658   715.50254
  E(xc)   -4580.89446 -4580.96166 -4580.26728     0.30804    -0.22707     0.24886
  Local  -37984.77402-34920.47788-34921.82123 -1903.35819 -2054.96772 -1511.70664
  n-local   424.17010   430.12056   417.89760    -1.63610     9.99555     2.40017
  augment  3759.75650  3761.02281  3763.16531     2.40414    -0.55559     0.41940
  Kinetic 14785.11958 14783.58167 14798.79707     7.44760   -14.09961    -4.85330
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08429    -0.09769    -0.13399     0.04643    -0.02867     0.00283
  in kB      -0.05669    -0.06570    -0.09011     0.03122    -0.01928     0.00190
  external pressure =       -0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2382.23
      direct lattice vectors                 reciprocal lattice vectors
    13.704087077  0.063448662  0.033364751     0.072777922  0.041910003 -0.000422940
    -6.801602645 11.811616793  0.043483339    -0.000389830  0.084439626 -0.000459176
     0.039232653  0.080001864 14.678555622    -0.000164271 -0.000345404  0.068128916

  length of vectors
    13.704274572 13.630039641 14.678826065     0.083983648  0.084441774  0.068129989


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.595E+03 -.444E+03   0.106E+04 -.601E+03 0.444E+03   -.314E+01 0.627E+01 0.409E-01
   -.987E+02 0.194E+03 -.255E+03   0.101E+03 -.190E+03 0.255E+03   -.253E+01 -.477E+01 -.333E+00
   -.252E+03 0.178E+03 -.993E+02   0.257E+03 -.170E+03 0.101E+03   -.517E+01 -.818E+01 -.221E+01
   0.247E+03 -.164E+03 0.152E+03   -.252E+03 0.156E+03 -.154E+03   0.531E+01 0.814E+01 0.215E+01
   0.210E+03 -.144E+03 0.234E+03   -.213E+03 0.139E+03 -.234E+03   0.346E+01 0.568E+01 0.389E+00
   0.202E+03 -.162E+03 0.242E+03   -.205E+03 0.155E+03 -.241E+03   0.303E+01 0.760E+01 -.158E+01
   0.307E+03 -.891E+02 0.259E+03   -.310E+03 0.832E+02 -.257E+03   0.302E+01 0.588E+01 -.229E+01
   -.425E+02 -.310E+02 -.406E+03   0.441E+02 0.374E+02 0.407E+03   -.160E+01 -.643E+01 -.113E+01
   -.292E+03 0.165E+03 -.169E+03   0.295E+03 -.157E+03 0.168E+03   -.270E+01 -.779E+01 0.165E+01
   -.199E+03 -.129E+03 0.831E+02   0.198E+03 0.128E+03 -.822E+02   0.656E+00 0.155E+01 -.852E+00
   0.278E+03 -.459E+02 0.114E+03   -.277E+03 0.458E+02 -.113E+03   -.352E+00 0.112E+00 -.704E+00
   -.484E+02 0.115E+03 0.220E+02   0.454E+02 -.118E+03 -.246E+02   0.301E+01 0.240E+01 0.263E+01
   -.294E+03 0.350E+02 -.155E+03   0.294E+03 -.347E+02 0.154E+03   0.230E+00 -.306E+00 0.891E+00
   0.656E+02 -.189E+03 -.146E+03   -.616E+02 0.193E+03 0.150E+03   -.391E+01 -.349E+01 -.343E+01
   0.197E+03 0.124E+03 -.122E+03   -.196E+03 -.122E+03 0.121E+03   -.791E+00 -.148E+01 0.896E+00
   -.718E+02 0.284E+03 0.186E+03   0.659E+02 -.282E+03 -.190E+03   0.595E+01 -.217E+01 0.345E+01
   -.689E+01 -.278E+03 0.391E+03   0.976E+01 0.275E+03 -.387E+03   -.287E+01 0.309E+01 -.449E+01
   -.245E+03 -.147E+03 0.275E+03   0.247E+03 0.146E+03 -.267E+03   -.257E+01 0.459E+00 -.749E+01
   0.115E+02 0.345E+03 0.238E+03   -.132E+02 -.337E+03 -.240E+03   0.178E+01 -.841E+01 0.164E+01
   0.224E+02 -.361E+03 -.264E+03   -.210E+02 0.354E+03 0.264E+03   -.141E+01 0.702E+01 -.736E+00
   0.182E+03 0.138E+03 -.294E+03   -.185E+03 -.138E+03 0.287E+03   0.266E+01 -.859E+00 0.764E+01
   -.109E+02 -.276E+03 -.719E+02   0.170E+02 0.274E+03 0.748E+02   -.610E+01 0.217E+01 -.294E+01
   0.264E+03 0.228E+03 -.152E+03   -.268E+03 -.225E+03 0.143E+03   0.371E+01 -.309E+01 0.871E+01
   -.157E+02 -.104E+03 -.798E+02   0.159E+02 0.105E+03 0.802E+02   -.242E+00 -.604E+00 -.392E+00
   -.148E+02 -.126E+03 -.128E+03   0.149E+02 0.125E+03 0.132E+03   -.159E+00 0.174E+01 -.461E+01
   0.140E+03 0.412E+02 -.112E+03   -.144E+03 -.416E+02 0.109E+03   0.366E+01 0.446E+00 0.262E+01
   0.137E+03 0.412E+02 -.486E+02   -.139E+03 -.393E+02 0.449E+02   0.246E+01 -.202E+01 0.394E+01
   0.111E+03 -.118E+02 -.651E+02   -.109E+03 0.136E+02 0.626E+02   -.174E+01 -.188E+01 0.267E+01
   -.264E+00 -.144E+03 0.413E+01   0.176E+01 0.143E+03 -.518E+00   -.157E+01 0.132E+01 -.377E+01
   -.970E+02 0.701E+02 -.787E+02   0.965E+02 -.697E+02 0.785E+02   0.540E+00 -.423E+00 0.137E+00
   0.514E+02 0.153E+03 0.126E+03   -.528E+02 -.153E+03 -.130E+03   0.141E+01 -.575E+00 0.428E+01
   -.121E+03 -.379E+02 0.779E+02   0.123E+03 0.365E+02 -.741E+02   -.223E+01 0.145E+01 -.399E+01
   0.138E+02 0.130E+03 0.123E+03   -.142E+02 -.128E+03 -.128E+03   0.379E+00 -.161E+01 0.464E+01
   -.806E+01 0.852E+02 0.471E+02   0.801E+01 -.857E+02 -.474E+02   0.484E-01 0.585E+00 0.336E+00
   -.151E+03 -.377E+02 0.108E+03   0.155E+03 0.380E+02 -.106E+03   -.360E+01 -.399E+00 -.272E+01
   0.997E+02 -.813E+02 0.591E+02   -.990E+02 0.810E+02 -.588E+02   -.679E+00 0.392E+00 -.270E+00
   -.993E+02 0.113E+02 0.412E+02   0.975E+02 -.133E+02 -.384E+02   0.183E+01 0.209E+01 -.299E+01
   -.158E+03 0.118E+02 -.221E+03   0.161E+03 -.364E+02 0.235E+03   -.304E+01 0.246E+02 -.148E+02
   -.141E+03 0.948E+00 -.299E+03   0.142E+03 -.300E+02 0.314E+03   -.122E+01 0.291E+02 -.153E+02
   0.196E+03 -.139E+03 -.349E+03   -.189E+03 0.152E+03 0.374E+03   -.737E+01 -.132E+02 -.253E+02
   -.258E+03 -.219E+02 0.247E+03   0.279E+03 0.234E+02 -.254E+03   -.212E+02 -.148E+01 0.696E+01
   0.227E+03 -.415E+01 0.259E+03   -.233E+03 0.321E+02 -.267E+03   0.643E+01 -.280E+02 0.776E+01
   0.155E+03 -.120E+03 -.232E+03   -.145E+03 0.135E+03 0.253E+03   -.103E+02 -.146E+02 -.208E+02
   -.725E+02 -.162E+03 0.104E+03   0.997E+02 0.152E+03 -.106E+03   -.273E+02 0.100E+02 0.207E+01
   0.452E+02 -.205E+03 -.266E+03   -.244E+02 0.220E+03 0.288E+03   -.208E+02 -.154E+02 -.218E+02
   0.143E+03 -.298E+02 0.196E+03   -.146E+03 0.545E+02 -.211E+03   0.324E+01 -.248E+02 0.146E+02
   0.131E+03 -.250E+01 0.295E+03   -.132E+03 0.314E+02 -.311E+03   0.104E+01 -.290E+02 0.160E+02
   -.129E+03 0.482E+02 -.104E+03   0.135E+03 -.770E+02 0.114E+03   -.612E+01 0.289E+02 -.927E+01
   -.209E+03 0.231E+02 0.192E+03   0.228E+03 -.203E+02 -.194E+03   -.194E+02 -.278E+01 0.220E+01
   0.257E+03 -.542E+02 -.172E+03   -.277E+03 0.524E+02 0.171E+03   0.199E+02 0.184E+01 0.122E+01
   -.148E+03 0.139E+03 0.264E+03   0.137E+03 -.154E+03 -.284E+03   0.107E+02 0.151E+02 0.203E+02
   0.212E+03 0.371E+02 -.195E+03   -.233E+03 -.385E+02 0.202E+03   0.211E+02 0.140E+01 -.715E+01
   -.409E+02 0.197E+03 0.249E+03   0.200E+02 -.212E+03 -.271E+03   0.209E+02 0.153E+02 0.219E+02
   0.759E+02 0.132E+03 -.140E+03   -.103E+03 -.122E+03 0.142E+03   0.269E+02 -.104E+02 -.214E+01
   -.185E+03 0.141E+03 0.333E+03   0.178E+03 -.154E+03 -.359E+03   0.711E+01 0.123E+02 0.257E+02
   -.188E+03 -.288E+03 0.907E+02   0.180E+03 0.318E+03 -.839E+02   0.754E+01 -.307E+02 -.679E+01
   -.172E+03 -.298E+03 0.291E+02   0.164E+03 0.330E+03 -.231E+02   0.784E+01 -.326E+02 -.601E+01
   0.391E+03 -.549E+02 -.321E+02   -.418E+03 0.409E+02 0.460E+02   0.272E+02 0.141E+02 -.139E+02
   -.230E+03 0.309E+03 -.131E+03   0.242E+03 -.321E+03 0.142E+03   -.123E+02 0.121E+02 -.115E+02
   -.518E+02 -.346E+03 0.255E+03   0.368E+02 0.374E+03 -.256E+03   0.151E+02 -.281E+02 0.960E+00
   0.387E+03 -.192E+03 0.221E+02   -.415E+03 0.191E+03 -.712E+01   0.274E+02 0.452E+00 -.151E+02
   -.130E+03 0.166E+03 -.290E+03   0.139E+03 -.176E+03 0.302E+03   -.906E+01 0.986E+01 -.127E+02
   0.409E+03 -.189E+03 0.656E+02   -.440E+03 0.185E+03 -.564E+02   0.316E+02 0.416E+01 -.925E+01
   -.683E+02 0.294E+03 0.299E+02   0.896E+02 -.300E+03 -.144E+02   -.213E+02 0.626E+01 -.155E+02
   0.171E+03 -.314E+03 0.186E+03   -.183E+03 0.326E+03 -.198E+03   0.119E+02 -.121E+02 0.120E+02
   -.365E+03 0.212E+03 -.984E+02   0.397E+03 -.208E+03 0.896E+02   -.314E+02 -.369E+01 0.884E+01
   0.200E+03 -.245E+03 0.164E+03   -.209E+03 0.256E+03 -.176E+03   0.896E+01 -.110E+02 0.119E+02
   0.750E+02 -.293E+03 -.564E+02   -.960E+02 0.298E+03 0.418E+02   0.211E+02 -.506E+01 0.147E+02
   -.413E+03 0.528E+02 0.129E+02   0.440E+03 -.385E+02 -.260E+02   -.275E+02 -.144E+02 0.132E+02
   -.379E+03 0.202E+03 0.169E+02   0.406E+03 -.202E+03 -.332E+02   -.272E+02 -.393E-01 0.163E+02
   0.162E+03 0.331E+03 -.748E+02   -.147E+03 -.359E+03 0.734E+02   -.153E+02 0.281E+02 0.139E+01
   0.138E+03 0.270E+03 -.130E+03   -.130E+03 -.300E+03 0.123E+03   -.801E+01 0.305E+02 0.637E+01
   0.170E+03 0.309E+03 -.456E+02   -.162E+03 -.341E+03 0.404E+02   -.782E+01 0.328E+02 0.528E+01
   0.671E+02 -.139E+03 -.329E+03   -.456E+02 0.145E+03 0.353E+03   -.216E+02 -.582E+01 -.243E+02
   0.541E+02 -.233E+03 -.357E+03   -.310E+02 0.245E+03 0.377E+03   -.232E+02 -.118E+02 -.203E+02
   0.784E+02 0.108E+03 -.335E+03   -.897E+02 -.868E+02 0.353E+03   0.113E+02 -.211E+02 -.181E+02
   -.340E+02 0.259E+03 0.357E+03   0.102E+02 -.273E+03 -.382E+03   0.239E+02 0.137E+02 0.250E+02
   -.723E+02 -.149E+03 0.286E+03   0.865E+02 0.128E+03 -.299E+03   -.143E+02 0.215E+02 0.128E+02
   0.120E+03 0.145E+03 -.234E+03   -.134E+03 -.123E+03 0.249E+03   0.144E+02 -.223E+02 -.147E+02
   -.983E+02 0.888E+02 0.266E+03   0.773E+02 -.948E+02 -.291E+03   0.210E+02 0.606E+01 0.249E+02
   0.142E+03 0.117E+03 -.218E+03   -.161E+03 -.102E+03 0.230E+03   0.199E+02 -.149E+02 -.117E+02
   -.130E+03 -.113E+03 0.199E+03   0.150E+03 0.982E+02 -.211E+03   -.199E+02 0.151E+02 0.122E+02
   -.104E+03 -.106E+03 0.326E+03   0.116E+03 0.852E+02 -.344E+03   -.115E+02 0.209E+02 0.186E+02
   -.439E+01 -.294E+03 -.188E+03   0.279E+02 0.310E+03 0.212E+03   -.236E+02 -.156E+02 -.240E+02
   -.480E+02 0.244E+03 0.343E+03   0.246E+02 -.257E+03 -.364E+03   0.234E+02 0.124E+02 0.203E+02
   0.214E+03 -.934E+02 0.404E+03   -.226E+03 0.906E+02 -.426E+03   0.120E+02 0.283E+01 0.220E+02
   -.100E+03 0.861E+02 -.409E+03   0.110E+03 -.852E+02 0.425E+03   -.972E+01 -.877E+00 -.161E+02
   0.207E+03 -.693E+02 0.366E+03   -.217E+03 0.671E+02 -.384E+03   0.102E+02 0.218E+01 0.177E+02
   0.187E+03 -.298E+02 0.277E+03   -.183E+03 0.504E+02 -.299E+03   -.375E+01 -.206E+02 0.220E+02
   -.189E+03 0.160E+02 -.292E+03   0.185E+03 -.362E+02 0.314E+03   0.429E+01 0.202E+02 -.216E+02
   -.240E+03 0.101E+03 -.375E+03   0.252E+03 -.990E+02 0.397E+03   -.123E+02 -.246E+01 -.222E+02
   0.127E+03 -.245E+03 -.962E+02   -.131E+03 0.259E+03 0.760E+02   0.359E+01 -.136E+02 0.203E+02
   0.139E+03 -.295E+03 -.210E+03   -.145E+03 0.312E+03 0.203E+03   0.653E+01 -.170E+02 0.747E+01
   0.139E+03 0.284E+03 -.696E+02   -.140E+03 -.301E+03 0.437E+02   0.489E+00 0.167E+02 0.260E+02
   -.214E+03 -.196E+03 0.813E+02   0.231E+03 0.199E+03 -.885E+02   -.167E+02 -.257E+01 0.721E+01
   0.178E+03 0.348E+03 0.891E+01   -.183E+03 -.373E+03 -.328E+02   0.549E+01 0.251E+02 0.239E+02
   0.108E+03 0.267E+03 -.614E+02   -.108E+03 -.290E+03 0.387E+02   0.335E+00 0.228E+02 0.227E+02
   -.377E+03 0.621E+02 -.954E+02   0.402E+03 -.685E+02 0.770E+02   -.251E+02 0.635E+01 0.185E+02
   -.433E+03 0.501E+02 0.123E+03   0.451E+03 -.542E+02 -.131E+03   -.178E+02 0.416E+01 0.713E+01
   0.966E+02 -.340E+03 -.134E+03   -.962E+02 0.360E+03 0.126E+03   -.460E+00 -.208E+02 0.805E+01
   0.387E+03 -.646E+02 -.107E+03   -.405E+03 0.690E+02 0.114E+03   0.183E+02 -.444E+01 -.723E+01
   -.288E+02 0.369E+03 0.189E+03   0.280E+02 -.390E+03 -.181E+03   0.788E+00 0.215E+02 -.783E+01
   0.517E+03 -.196E+02 -.534E+02   -.541E+03 0.233E+02 0.609E+02   0.237E+02 -.370E+01 -.761E+01
   0.376E+03 -.655E+02 0.708E+02   -.401E+03 0.719E+02 -.523E+02   0.248E+02 -.650E+01 -.186E+02
   -.141E+03 0.234E+03 0.617E+02   0.143E+03 -.247E+03 -.412E+02   -.284E+01 0.135E+02 -.205E+02
   -.138E+03 0.296E+03 0.222E+03   0.145E+03 -.312E+03 -.215E+03   -.645E+01 0.161E+02 -.755E+01
   -.163E+03 -.363E+03 0.275E+01   0.169E+03 0.389E+03 0.210E+02   -.546E+01 -.262E+02 -.238E+02
   -.952E+02 -.275E+03 0.827E+01   0.955E+02 0.298E+03 0.149E+02   -.308E+00 -.227E+02 -.232E+02
   -.159E+03 -.273E+03 0.968E+02   0.159E+03 0.289E+03 -.705E+02   -.280E+00 -.157E+02 -.264E+02
 -----------------------------------------------------------------------------------------------
   -.837E+01 0.375E+01 -.463E+01   0.284E-13 -.165E-11 0.995E-13   0.834E+01 -.405E+01 0.538E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.50054      6.55912      9.85364        -0.056872     -0.047932      0.118320
      1.55325      5.22999     11.35980        -0.005791     -0.006562     -0.003608
      8.42823      1.29580      6.44273        -0.005488     -0.006841      0.000675
     -1.49226     10.67756      8.28799         0.007186      0.010751     -0.003739
      5.38960      6.71493      3.33096         0.001082      0.001576     -0.004936
     -2.99952      8.00657      8.17416        -0.002186      0.002649      0.001526
      3.74846      4.06928      3.39593         0.003253      0.003993      0.003601
      3.19326      7.88952     11.31114        -0.002756      0.001180     -0.005207
      9.94119      3.95625      6.56890         0.002138     -0.007140      0.002040
     -3.63845     11.87110     13.19051        -0.003096     -0.001379     -0.002893
     -1.50496      2.76522     13.09059        -0.006070     -0.005580      0.001097
      5.37985      9.18641     13.22209         0.009305      0.005462      0.003011
      8.44143      9.18950      1.64954         0.006025      0.002292     -0.000962
      1.56550      2.76937      1.50134        -0.002551     -0.004077     -0.001733
     10.57478      0.08422      1.54887         0.006188     -0.004239      0.000167
     -1.49720      5.27857      8.22034         0.000711      0.004818     -0.000024
      3.14948      7.86713      8.25020        -0.000109     -0.004376     -0.006311
      9.96533      3.91655      3.40934        -0.001367      0.000090     -0.007957
      5.28475      1.31941      3.42183         0.002848      0.000191     -0.011441
      1.65627     10.64063     11.29014        -0.003186     -0.004041      0.005605
     -3.02727      8.03668     11.32257         0.002116      0.000018      0.002849
      8.43548      6.68609      6.52422         0.001308     -0.003429     -0.001727
      3.79874      4.09997      6.44114         0.001997      0.007721      0.004037
     -1.50267      2.69491      1.60548        -0.003489     -0.002152      0.003099
     -1.42768     10.73461     11.41276        -0.002846      0.004576     -0.013497
     -1.46290      5.30453     11.42585         0.011199      0.009826      0.009646
      5.36186      1.31694      6.51618         0.004569      0.004489      0.007515
      5.38317      9.16153      1.66784        -0.007096     -0.013908      0.013199
      5.39463      6.80229      6.42550        -0.006600      0.003774     -0.005606
     -3.68593     11.80366      1.58064         0.000669     -0.000434     -0.007159
      1.54097      5.16878      8.27041         0.006053      0.000274      0.011688
      1.57735     10.66374      8.21622        -0.005783      0.003579     -0.008876
      8.36639      1.22375      3.31346         0.006183     -0.000480      0.004981
      8.44029      9.25887     13.13029         0.001477      0.009593     -0.011997
      8.41107      6.65152      3.30409        -0.018440     -0.002974     -0.011016
     10.63149      0.14924     13.15361         0.004465      0.003147      0.005520
      1.55319      2.79196     13.04844         0.007661      0.007430     -0.011844
     11.71859      1.32925      1.93102         0.000147      0.005278      0.006911
     -1.87639      9.32559     11.72027         0.002037      0.001932     -0.002059
      0.03511      5.50470     11.88910         0.003708     -0.007986     -0.006260
     -1.80083      6.95083      8.01057         0.005683     -0.001733      0.008948
      1.92422      6.63538      8.10478        -0.005469     -0.001399      0.003580
      6.86235      1.54709      6.86421         0.002232      0.000507     -0.006435
      4.90911     10.88170     13.17649         0.011597      0.000376      0.019192
      6.78855      9.49564      2.14928        -0.003862      0.005141      0.001586
     -4.78609     10.62789     12.81038        -0.000504     -0.009372     -0.010106
      8.82059      2.62827      2.99116         0.001831     -0.004221     -0.013847
      5.02134      5.34272      6.61660         0.003025     -0.003967      0.009259
      4.92952      2.97208      3.36717         0.000475      0.001378      0.003741
      2.01901      8.98182     11.24959        -0.012433      0.015102     -0.017731
      0.07894     10.41744      7.87440        -0.002824      0.003438      0.001308
      8.74628      5.01517      6.73811        -0.004681      0.004950     -0.008187
      0.14429      2.45971     12.57284         0.006828      0.004722     -0.001452
      2.04627      1.07969      1.55598        -0.003524     -0.009649     -0.011036
      6.91879      6.46481      2.81856         0.002015      0.008341      0.014052
     11.32653      3.77708      2.34327         0.000840      0.004084     -0.001435
     -2.28797     11.77663     12.09558        -0.002624     -0.001737      0.000659
     -2.05356      4.17974     12.25722        -0.002995      0.005887     -0.003446
     11.16814      4.20815      7.54337        -0.001967      0.009409     -0.007513
      4.34000      7.74411      6.99132        -0.010787     -0.009581      0.034980
      4.84924      0.26212      7.52610         0.003836     -0.006040     -0.007540
      4.30162      8.18109     12.40184        -0.009999      0.020880      0.010478
      4.80340      8.02970      2.56207         0.016318      0.001596      0.005725
      4.26513      0.30178      2.47795        -0.005035      0.008663     -0.001475
     -4.21661      7.75421      7.18694         0.004509     -0.005846     -0.004488
      2.12953      3.92354     12.14521        -0.007504      0.002739      0.002225
      2.61871      3.80129      2.31152         0.006106     -0.008412     -0.002077
      2.68191     11.62175     12.26199         0.013794     -0.021788     -0.003422
      9.00893      7.78575      2.48729         0.002628     -0.004475      0.001965
      2.08802     11.69893      7.18737        -0.007802      0.010385     -0.003297
      2.57681      4.24324      7.67009         0.000740      0.005132     -0.007720
     -4.37603      8.18248     12.40149         0.005268     -0.003554     -0.001098
      9.23028      0.17179      2.64798         0.000487     -0.000816     -0.001250
     -0.07108      2.83387      2.08929        -0.000843      0.001675      0.000715
      0.01716     10.94847     11.79789         0.005253     -0.002039      0.001512
     -2.17617      6.58644     11.76523        -0.000279     -0.000433     -0.009806
      0.16735      4.91169      7.71584         0.005043     -0.002015     -0.003252
      2.33491      9.39493      7.97218        -0.007331      0.016947      0.004629
      4.61308      2.58150      6.78613         0.002967     -0.011211     -0.010667
      7.01281      9.11461     12.62890        -0.000840     -0.003775     -0.003421
      4.46566     10.34166      1.87152         0.004472      0.008137     -0.019894
      2.46881      1.61063     12.84183        -0.001295     -0.007674      0.008329
      9.12576      5.37163      2.95575         0.004297      0.001575      0.005190
      6.76502      7.10188      6.97021        -0.005157      0.000858      0.013685
      6.92676      0.99554      2.92587        -0.009506      0.002359     -0.011174
     -2.37591      9.50109      7.76634         0.001224      0.008684     -0.001213
      2.48994      6.45538     11.66812        -0.012777     -0.013971     -0.000743
      4.45660      5.50097      2.99271         0.012937      0.022761     -0.000131
     11.23129      1.46817     12.68184         0.011199      0.003947     -0.004962
     -4.30292     10.49057      2.04372        -0.004253     -0.006971      0.000704
      9.32148      2.46048      6.97398         0.000728     -0.005501     -0.000676
     -1.58475      2.96235      0.10484         0.001740     -0.009295      0.002111
     -1.56454     11.00347      9.87198         0.004754     -0.005489      0.000760
     -1.46110      4.95023      9.96630        -0.000617     -0.003795     -0.000317
      3.87055      7.78493      9.82198         0.029389     -0.020610     -0.011852
      5.23045      0.76546      5.11861         0.006154      0.001573      0.004666
      5.37933      8.65752      0.24242         0.017694     -0.003189      0.005923
     -3.13054     11.65338      0.15605        -0.008445     -0.009320     -0.002046
     10.40435      3.82277      5.03595        -0.000728     -0.008013     -0.004311
      5.40984      7.12928      4.89415        -0.003812     -0.008100     -0.000762
     -3.47456      8.14233      9.70034        -0.004283      0.005682     -0.008181
      1.52020      4.81771      9.79607        -0.002700      0.003252      0.000299
      3.14063      4.18437      4.87879         0.003089      0.007535     -0.008457
     10.07755      0.30307     14.57761         0.002964      0.009707     -0.003155
      8.50665      8.99144     14.63188         0.000343      0.009281     -0.001779
      8.50082      0.97877      4.85809        -0.007653      0.014479     -0.004282
      1.71002     11.23448      9.60634        -0.005453      0.004160     -0.014757
      1.55780      3.29497     14.47349        -0.007523      0.001912     -0.001072
      8.40534      6.98825      4.76712         0.004451      0.005630     -0.002390
 -----------------------------------------------------------------------------------
    total drift:                               -0.023050     -0.295777      0.752526


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96613339 eV

  energy  without entropy=    -1008.96613339  energy(sigma->0) =    -1008.96613339
 
 d Force = 0.4734343E-03[ 0.329E-03, 0.617E-03]  d Energy = 0.3328811E-03 0.141E-03
 d Force =-0.2562318E+00[-0.257E+00,-0.255E+00]  d Ewald  =-0.2672227E+00 0.110E-01


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


    POTLOK:  cpu time      2.4094: real time      2.4158


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


 stress matrix after NEB project (eV)
     -0.08429      0.04949      0.00283
      0.04643     -0.09769     -0.03176
      0.00368     -0.02867     -0.13399
  FORCES: max atom, RMS     0.139755    0.018476
  FORCE total and by dimension    0.192894    0.118320
  Stress total and by dimension    0.202630    0.133989
 Conjugate gradient step on ions:
 trial-energy change:   -0.000333  1 .order   -0.000481   -0.000631   -0.000331
  (g-gl).g = 0.343E-03      g.g   = 0.133E-02  gl.gl    = 0.202E-02
 g(Force)  = 0.128E-02   g(Stress)= 0.506E-04 ortho     = 0.145E-03
 gamma     =   0.16974
 trial     =   0.46561
 opt step  =   0.97986  (harmonic =   0.97986) maximal distance =0.00167535
 next E    = -1008.966465   (d E  =  -0.00066)


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


    WAVPRE:  cpu time      0.0201: real time      0.0204
    FEWALD:  cpu time      0.0029: real time      0.0029
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45221.95 KBytes
  max/ min on nodes  :       1538.59        989.70

    ORTHCH:  cpu time      0.1935: real time      0.1941
    POTLOK:  cpu time      2.4226: real time      2.4293
    EDDIAG:  cpu time      0.6177: real time      0.6193
     LOOP+:  cpu time     57.5924: real time     57.7391


--------------------------------------- Ionic step       13  -------------------------------------------




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


    TRIAL :  cpu time      3.2317: real time      3.2410
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2392: real time      3.2485

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.2252688E-03  (-0.8296733E-02)
 number of electron     771.0000088 magnetization       1.0000000
 augmentation part      164.3549008 magnetization       0.0528230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.89885361
  Ewald energy   TEWEN  =     -3840.06414672
  -Hartree energ DENC   =    -65603.95863267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43786085
  PAW double counting   =     84540.93578417   -91975.24520064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.24725904
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96589882 eV

  energy without entropy =    -1008.96589882  energy(sigma->0) =    -1008.96589882


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




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


    TRIAL :  cpu time      3.4352: real time      3.4448
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.4366: real time      3.4462

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.2142851E-03  (-0.2142849E-03)
 number of electron     771.0000088 magnetization       1.0000000
 augmentation part      164.3549008 magnetization       0.0528230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.89885361
  Ewald energy   TEWEN  =     -3840.06414672
  -Hartree energ DENC   =    -65603.95863267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43786085
  PAW double counting   =     84540.93578417   -91975.24520064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.24747332
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96611310 eV

  energy without entropy =    -1008.96611310  energy(sigma->0) =    -1008.96611310


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




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


    TRIAL :  cpu time      3.2299: real time      3.2392
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2312: real time      3.2406

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.1842175E-04  (-0.1842345E-04)
 number of electron     771.0000088 magnetization       1.0000000
 augmentation part      164.3549008 magnetization       0.0528230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.89885361
  Ewald energy   TEWEN  =     -3840.06414672
  -Hartree energ DENC   =    -65603.95863267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43786085
  PAW double counting   =     84540.93578417   -91975.24520064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.24749175
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96613152 eV

  energy without entropy =    -1008.96613152  energy(sigma->0) =    -1008.96613152


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




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


    TRIAL :  cpu time      2.1982: real time      2.2043
    CORREC:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.1998: real time      2.2060

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.1581473E-05  (-0.1580154E-05)
 number of electron     771.0000088 magnetization       1.0000000
 augmentation part      164.3549008 magnetization       0.0528230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.89885361
  Ewald energy   TEWEN  =     -3840.06414672
  -Hartree energ DENC   =    -65603.95863267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43786085
  PAW double counting   =     84540.93578417   -91975.24520064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.24749333
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96613310 eV

  energy without entropy =    -1008.96613310  energy(sigma->0) =    -1008.96613310


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




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


    TRIAL :  cpu time      1.9966: real time      2.0014
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      2.1571: real time      2.1626

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.3899913E-06  (-0.3905574E-06)
 number of electron     771.0000093 magnetization       1.0000000
 augmentation part      164.3533937 magnetization       0.0527205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.89885361
  Ewald energy   TEWEN  =     -3840.06414672
  -Hartree energ DENC   =    -65603.95863267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43786085
  PAW double counting   =     84540.93578417   -91975.24520064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.24749372
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96613349 eV

  energy without entropy =    -1008.96613349  energy(sigma->0) =    -1008.96613349


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4919: real time      0.4931
    SETDIJ:  cpu time      1.8326: real time      1.8369
    TRIAL :  cpu time      2.1116: real time      2.1169
    CORREC:  cpu time      3.4760: real time      3.4845
    CHARGE:  cpu time      0.1629: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time      8.0763: real time      8.0961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1488452E-03  (-0.7236266E-05)
 number of electron     771.0000093 magnetization       1.0000000
 augmentation part      164.3540840 magnetization       0.0527188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.89885361
  Ewald energy   TEWEN  =     -3840.06414672
  -Hartree energ DENC   =    -65602.97709691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.38995213
  PAW double counting   =     84544.57433470   -91978.84420840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.22051467
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96598465 eV

  energy without entropy =    -1008.96598465  energy(sigma->0) =    -1008.96598465


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4901: real time      0.4913
    SETDIJ:  cpu time      1.9284: real time      1.9329
    TRIAL :  cpu time      1.9928: real time      1.9978
    CORREC:  cpu time      3.4203: real time      3.4286
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.9921: real time      8.0118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6569142E-05  (-0.3545643E-04)
 number of electron     771.0000093 magnetization       1.0000000
 augmentation part      164.3549504 magnetization       0.0526689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.89885361
  Ewald energy   TEWEN  =     -3840.06414672
  -Hartree energ DENC   =    -65603.11933969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39661358
  PAW double counting   =     84544.57396204   -91978.89288638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.03588927
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96599122 eV

  energy without entropy =    -1008.96599122  energy(sigma->0) =    -1008.96599122


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4985: real time      0.4997
    SETDIJ:  cpu time      1.9396: real time      1.9441
    TRIAL :  cpu time      2.0548: real time      2.0599
    CORREC:  cpu time      3.4908: real time      3.4994
    CHARGE:  cpu time      0.1805: real time      0.1809
    --------------------------------------------
      LOOP:  cpu time      8.1656: real time      8.1855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3638878E-04  (-0.5451173E-05)
 number of electron     771.0000093 magnetization       1.0000000
 augmentation part      164.3557019 magnetization       0.0526823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.89885361
  Ewald energy   TEWEN  =     -3840.06414672
  -Hartree energ DENC   =    -65603.35343136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41254316
  PAW double counting   =     84543.84686581   -91978.13896007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.84459364
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96602761 eV

  energy without entropy =    -1008.96602761  energy(sigma->0) =    -1008.96602761


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4920: real time      0.4932
    SETDIJ:  cpu time      1.9226: real time      1.9271
    TRIAL :  cpu time      2.0221: real time      2.0272
    CORREC:  cpu time      3.4244: real time      3.4328
    EDDIAG:  cpu time      0.5720: real time      0.5733
    CHARGE:  cpu time      0.1650: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time      8.5990: real time      8.6204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5647205E-05  (-0.2136740E-05)
 number of electron     771.0000093 magnetization       1.0000000
 augmentation part      164.3558801 magnetization       0.0526987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.89885361
  Ewald energy   TEWEN  =     -3840.06414672
  -Hartree energ DENC   =    -65603.51702846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42030249
  PAW double counting   =     84543.79877123   -91978.13537556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.64425145
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96603325 eV

  energy without entropy =    -1008.96603325  energy(sigma->0) =    -1008.96603325


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


  average scaling for gradient   0.7507


 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 -85.8879       2 -53.9319       3 -54.2176       4 -54.2374       5 -53.7888
       6 -51.7281       7 -51.9434       8 -52.4319       9 -51.7244      10-106.0306
      11-105.9172      12-105.5101      13-105.8786      14-105.4023      15-106.0375
      16-104.8130      17-106.0269      18-105.3498      19-105.6763      20-105.8216
      21-105.3469      22-104.7930      23-105.6212      24 -84.9025      25 -85.5381
      26 -85.2303      27 -86.0657      28 -85.4309      29 -85.2437      30 -85.0377
      31 -85.2904      32 -86.1393      33 -85.5290      34 -84.9024      35 -85.1854
      36 -85.0831      37 -85.4374      38-125.3217      39-125.5219      40-126.2664
      41-123.5524      42-125.5544      43-126.8485      44-125.2909      45-125.5807
      46-125.3116      47-125.5244      48-125.3883      49-123.9601      50-124.2765
      51-126.8868      52-123.4969      53-125.5869      54-125.2612      55-126.2099
      56-125.0574      57-125.6030      58-125.3756      59-123.4825      60-125.4855
      61-126.7629      62-124.1364      63-126.2490      64-125.3465      65-123.4640
      66-126.2880      67-123.8148      68-125.4157      69-125.3443      70-126.7956
      71-125.4152      72-125.0512      73-125.6168      74-125.0615      75-125.5904
      76-125.3356      77-125.0906      78-126.0660      79-125.9163      80-125.0840
      81-125.6672      82-125.6552      83-125.2953      84-125.0530      85-125.5487
      86-125.1139      87-125.3186      88-125.0598      89-125.3188      90-125.2860
      91-125.1091      92-125.3211      93-126.6375      94-125.2003      95-124.8572
      96-125.9342      97-125.4788      98-125.3499      99-123.6825     100-126.2186
     101-123.6844     102-126.3152     103-123.7929     104-125.3734     105-125.2918
     106-126.6371     107-125.9789     108-125.4461     109-125.1318
 
 
 
 E-fermi :   1.7175     XC(G=0):  -6.4953     alpha+bet : -5.9034

 Fermi energy:         1.7174687890

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1832      1.00000
      2    -140.1683      1.00000
      3    -139.8764      1.00000
      4    -139.7351      1.00000
      5    -138.3667      1.00000
      6    -137.8785      1.00000
      7    -137.6613      1.00000
      8    -137.6586      1.00000
      9    -113.2738      1.00000
     10    -106.8616      1.00000
     11    -106.8548      1.00000
     12    -106.8518      1.00000
     13    -106.7398      1.00000
     14    -106.7031      1.00000
     15    -106.6458      1.00000
     16    -106.4996      1.00000
     17    -106.4458      1.00000
     18    -106.3337      1.00000
     19    -106.2246      1.00000
     20    -106.1729      1.00000
     21    -106.1702      1.00000
     22    -105.6367      1.00000
     23    -105.6168      1.00000
     24     -94.4363      1.00000
     25     -94.4177      1.00000
     26     -94.4165      1.00000
     27     -94.3991      1.00000
     28     -94.3520      1.00000
     29     -94.3358      1.00000
     30     -94.1165      1.00000
     31     -94.1066      1.00000
     32     -94.0631      1.00000
     33     -93.9745      1.00000
     34     -93.9636      1.00000
     35     -93.9162      1.00000
     36     -92.6080      1.00000
     37     -92.5825      1.00000
     38     -92.5596      1.00000
     39     -92.1275      1.00000
     40     -92.0841      1.00000
     41     -92.0697      1.00000
     42     -91.9225      1.00000
     43     -91.9187      1.00000
     44     -91.8594      1.00000
     45     -91.8567      1.00000
     46     -91.8492      1.00000
     47     -91.8467      1.00000
     48     -69.2472      1.00000
     49     -69.1743      1.00000
     50     -69.1230      1.00000
     51     -66.6031      1.00000
     52     -66.5978      1.00000
     53     -66.5947      1.00000
     54     -66.5890      1.00000
     55     -66.5854      1.00000
     56     -66.5828      1.00000
     57     -66.5798      1.00000
     58     -66.5739      1.00000
     59     -66.5592      1.00000
     60     -66.4812      1.00000
     61     -66.4731      1.00000
     62     -66.4529      1.00000
     63     -66.4450      1.00000
     64     -66.4346      1.00000
     65     -66.4154      1.00000
     66     -66.4016      1.00000
     67     -66.3746      1.00000
     68     -66.3466      1.00000
     69     -66.2554      1.00000
     70     -66.2301      1.00000
     71     -66.1985      1.00000
     72     -66.1968      1.00000
     73     -66.1864      1.00000
     74     -66.1391      1.00000
     75     -66.0898      1.00000
     76     -66.0694      1.00000
     77     -66.0283      1.00000
     78     -65.9816      1.00000
     79     -65.9625      1.00000
     80     -65.9290      1.00000
     81     -65.9270      1.00000
     82     -65.9168      1.00000
     83     -65.9073      1.00000
     84     -65.9040      1.00000
     85     -65.8688      1.00000
     86     -65.8652      1.00000
     87     -65.4074      1.00000
     88     -65.3888      1.00000
     89     -65.3677      1.00000
     90     -65.3445      1.00000
     91     -65.3189      1.00000
     92     -65.3013      1.00000
     93     -25.6834      1.00000
     94     -25.3661      1.00000
     95     -24.9714      1.00000
     96     -24.9621      1.00000
     97     -24.9441      1.00000
     98     -24.8934      1.00000
     99     -24.6928      1.00000
    100     -24.6413      1.00000
    101     -24.5499      1.00000
    102     -24.4905      1.00000
    103     -24.3436      1.00000
    104     -24.3151      1.00000
    105     -24.2011      1.00000
    106     -24.1775      1.00000
    107     -23.9269      1.00000
    108     -23.3554      1.00000
    109     -23.3160      1.00000
    110     -23.1767      1.00000
    111     -23.1179      1.00000
    112     -22.9547      1.00000
    113     -22.8897      1.00000
    114     -22.8621      1.00000
    115     -22.7243      1.00000
    116     -22.6457      1.00000
    117     -22.5926      1.00000
    118     -22.5492      1.00000
    119     -22.5081      1.00000
    120     -22.4357      1.00000
    121     -22.3861      1.00000
    122     -22.3418      1.00000
    123     -22.2916      1.00000
    124     -22.2584      1.00000
    125     -22.2532      1.00000
    126     -22.2358      1.00000
    127     -22.2240      1.00000
    128     -22.1821      1.00000
    129     -22.1553      1.00000
    130     -22.1216      1.00000
    131     -22.0308      1.00000
    132     -22.0007      1.00000
    133     -21.9873      1.00000
    134     -21.9838      1.00000
    135     -21.9738      1.00000
    136     -21.9735      1.00000
    137     -21.9556      1.00000
    138     -21.9437      1.00000
    139     -21.9164      1.00000
    140     -21.9046      1.00000
    141     -21.8930      1.00000
    142     -21.8615      1.00000
    143     -21.8474      1.00000
    144     -21.8212      1.00000
    145     -21.8139      1.00000
    146     -21.7693      1.00000
    147     -21.7602      1.00000
    148     -21.7459      1.00000
    149     -21.7243      1.00000
    150     -21.6962      1.00000
    151     -21.6704      1.00000
    152     -21.6591      1.00000
    153     -21.3239      1.00000
    154     -20.7424      1.00000
    155     -20.6503      1.00000
    156     -20.5521      1.00000
    157     -20.4429      1.00000
    158     -20.3709      1.00000
    159     -20.0397      1.00000
    160     -19.9864      1.00000
    161     -19.8155      1.00000
    162     -19.7637      1.00000
    163     -19.7106      1.00000
    164     -19.5493      1.00000
    165     -14.1160      1.00000
    166     -13.2903      1.00000
    167     -13.2530      1.00000
    168     -13.1617      1.00000
    169     -13.0340      1.00000
    170     -12.6081      1.00000
    171     -12.1906      1.00000
    172     -12.1352      1.00000
    173     -12.0847      1.00000
    174     -12.0298      1.00000
    175     -11.8232      1.00000
    176     -11.8116      1.00000
    177     -11.7770      1.00000
    178     -11.5183      1.00000
    179     -11.3984      1.00000
    180     -10.8395      1.00000
    181     -10.8261      1.00000
    182     -10.7833      1.00000
    183     -10.7054      1.00000
    184     -10.4852      1.00000
    185     -10.3155      1.00000
    186     -10.2553      1.00000
    187     -10.2213      1.00000
    188     -10.1563      1.00000
    189     -10.0344      1.00000
    190      -9.9988      1.00000
    191      -9.9615      1.00000
    192      -9.8713      1.00000
    193      -9.7878      1.00000
    194      -9.7763      1.00000
    195      -9.7129      1.00000
    196      -9.5729      1.00000
    197      -9.5416      1.00000
    198      -9.5142      1.00000
    199      -9.4090      1.00000
    200      -9.3642      1.00000
    201      -9.3276      1.00000
    202      -9.2580      1.00000
    203      -9.1629      1.00000
    204      -9.1427      1.00000
    205      -9.0788      1.00000
    206      -9.0388      1.00000
    207      -9.0036      1.00000
    208      -8.9211      1.00000
    209      -8.9125      1.00000
    210      -8.8859      1.00000
    211      -8.8524      1.00000
    212      -8.8451      1.00000
    213      -8.8297      1.00000
    214      -8.7959      1.00000
    215      -8.7264      1.00000
    216      -8.6699      1.00000
    217      -8.5862      1.00000
    218      -8.5446      1.00000
    219      -8.5111      1.00000
    220      -8.4631      1.00000
    221      -8.4384      1.00000
    222      -8.4091      1.00000
    223      -8.2890      1.00000
    224      -8.2249      1.00000
    225      -7.9767      1.00000
    226      -7.9639      1.00000
    227      -7.6148      1.00000
    228      -7.5996      1.00000
    229      -7.4244      1.00000
    230      -7.3771      1.00000
    231      -7.3658      1.00000
    232      -7.3203      1.00000
    233      -7.1602      1.00000
    234      -7.1412      1.00000
    235      -7.0823      1.00000
    236      -7.0422      1.00000
    237      -7.0081      1.00000
    238      -6.9615      1.00000
    239      -6.8498      1.00000
    240      -6.8208      1.00000
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    249      -6.5199      1.00000
    250      -6.4907      1.00000
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    263      -6.1460      1.00000
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    265      -6.0920      1.00000
    266      -5.9806      1.00000
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    280      -5.5066      1.00000
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    288      -5.3428      1.00000
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    291      -5.2809      1.00000
    292      -5.2602      1.00000
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    299      -5.1193      1.00000
    300      -5.1155      1.00000
    301      -5.1004      1.00000
    302      -5.0894      1.00000
    303      -5.0708      1.00000
    304      -5.0416      1.00000
    305      -5.0208      1.00000
    306      -5.0043      1.00000
    307      -4.9683      1.00000
    308      -4.9610      1.00000
    309      -4.9329      1.00000
    310      -4.8743      1.00000
    311      -4.8660      1.00000
    312      -4.7869      1.00000
    313      -4.7778      1.00000
    314      -4.7096      1.00000
    315      -4.6645      1.00000
    316      -4.6504      1.00000
    317      -4.6273      1.00000
    318      -4.5900      1.00000
    319      -4.5426      1.00000
    320      -4.5220      1.00000
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    381       0.1424      1.00000
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    384       0.2224      1.00000
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    390       4.4513      0.00000
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    395       5.0156      0.00000
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    445       7.2491      0.00000
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    447       7.2958      0.00000
    448       7.3304      0.00000
    449       7.3457      0.00000
    450       7.3695      0.00000
    451       7.3929      0.00000
    452       7.4042      0.00000
    453       7.4803      0.00000
    454       7.4932      0.00000
    455       7.4949      0.00000
    456       7.5287      0.00000
    457       7.5777      0.00000
    458       7.6134      0.00000
    459       7.6226      0.00000
    460       7.6287      0.00000
    461       7.6589      0.00000
    462       7.6997      0.00000
    463       7.7159      0.00000
    464       7.7243      0.00000
    465       7.7697      0.00000
    466       7.7847      0.00000
    467       7.8287      0.00000
    468       7.8335      0.00000
    469       7.8524      0.00000
    470       7.9114      0.00000
    471       7.9348      0.00000
    472       7.9485      0.00000
    473       7.9899      0.00000
    474       8.0272      0.00000
    475       8.0476      0.00000
    476       8.0896      0.00000
    477       8.0969      0.00000
    478       8.1197      0.00000
    479       8.1298      0.00000
    480       8.2067      0.00000
    481       8.2230      0.00000
    482       8.2519      0.00000
    483       8.2613      0.00000
    484       8.2845      0.00000
    485       8.3510      0.00000
    486       8.3737      0.00000
    487       8.3999      0.00000
    488       8.4324      0.00000
    489       8.4640      0.00000
    490       8.5308      0.00000
    491       8.5499      0.00000
    492       8.5822      0.00000
    493       8.6029      0.00000
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    496       8.7221      0.00000
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    500       8.8092      0.00000
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    502       8.8532      0.00000
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    505       8.9131      0.00000
    506       8.9372      0.00000
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    508       8.9983      0.00000
    509       9.0275      0.00000
    510       9.1154      0.00000
    511       9.1394      0.00000
    512       9.1997      0.00000
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    517       9.3194      0.00000
    518       9.3488      0.00000
    519       9.3999      0.00000
    520       9.4546      0.00000
 Fermi energy:         1.7174687890

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1832      1.00000
      2    -140.1683      1.00000
      3    -139.8763      1.00000
      4    -139.7352      1.00000
      5    -138.3659      1.00000
      6    -137.8784      1.00000
      7    -137.6614      1.00000
      8    -137.6585      1.00000
      9    -113.1382      1.00000
     10    -106.8616      1.00000
     11    -106.8548      1.00000
     12    -106.8514      1.00000
     13    -106.7398      1.00000
     14    -106.7031      1.00000
     15    -106.6458      1.00000
     16    -106.4996      1.00000
     17    -106.4458      1.00000
     18    -106.3337      1.00000
     19    -106.2246      1.00000
     20    -106.1729      1.00000
     21    -106.1702      1.00000
     22    -105.6367      1.00000
     23    -105.6168      1.00000
     24     -94.4363      1.00000
     25     -94.4177      1.00000
     26     -94.4165      1.00000
     27     -94.3991      1.00000
     28     -94.3519      1.00000
     29     -94.3358      1.00000
     30     -94.1165      1.00000
     31     -94.1067      1.00000
     32     -94.0630      1.00000
     33     -93.9744      1.00000
     34     -93.9635      1.00000
     35     -93.9161      1.00000
     36     -92.6078      1.00000
     37     -92.5828      1.00000
     38     -92.5593      1.00000
     39     -92.1275      1.00000
     40     -92.0841      1.00000
     41     -92.0698      1.00000
     42     -91.9225      1.00000
     43     -91.9187      1.00000
     44     -91.8593      1.00000
     45     -91.8567      1.00000
     46     -91.8491      1.00000
     47     -91.8467      1.00000
     48     -69.0792      1.00000
     49     -69.0350      1.00000
     50     -68.9911      1.00000
     51     -66.6031      1.00000
     52     -66.5972      1.00000
     53     -66.5947      1.00000
     54     -66.5890      1.00000
     55     -66.5847      1.00000
     56     -66.5828      1.00000
     57     -66.5798      1.00000
     58     -66.5739      1.00000
     59     -66.5582      1.00000
     60     -66.4812      1.00000
     61     -66.4731      1.00000
     62     -66.4529      1.00000
     63     -66.4450      1.00000
     64     -66.4346      1.00000
     65     -66.4154      1.00000
     66     -66.4015      1.00000
     67     -66.3746      1.00000
     68     -66.3465      1.00000
     69     -66.2554      1.00000
     70     -66.2301      1.00000
     71     -66.1985      1.00000
     72     -66.1968      1.00000
     73     -66.1864      1.00000
     74     -66.1391      1.00000
     75     -66.0898      1.00000
     76     -66.0694      1.00000
     77     -66.0282      1.00000
     78     -65.9816      1.00000
     79     -65.9625      1.00000
     80     -65.9290      1.00000
     81     -65.9270      1.00000
     82     -65.9168      1.00000
     83     -65.9073      1.00000
     84     -65.9040      1.00000
     85     -65.8688      1.00000
     86     -65.8652      1.00000
     87     -65.4074      1.00000
     88     -65.3887      1.00000
     89     -65.3677      1.00000
     90     -65.3444      1.00000
     91     -65.3189      1.00000
     92     -65.3012      1.00000
     93     -25.6832      1.00000
     94     -25.3658      1.00000
     95     -24.9712      1.00000
     96     -24.9618      1.00000
     97     -24.9438      1.00000
     98     -24.8933      1.00000
     99     -24.6920      1.00000
    100     -24.6392      1.00000
    101     -24.5495      1.00000
    102     -24.4887      1.00000
    103     -24.3435      1.00000
    104     -24.3150      1.00000
    105     -24.2010      1.00000
    106     -24.1772      1.00000
    107     -23.9268      1.00000
    108     -23.3549      1.00000
    109     -23.3159      1.00000
    110     -23.1759      1.00000
    111     -23.1168      1.00000
    112     -22.9540      1.00000
    113     -22.8896      1.00000
    114     -22.8620      1.00000
    115     -22.7232      1.00000
    116     -22.6454      1.00000
    117     -22.5920      1.00000
    118     -22.5481      1.00000
    119     -22.5074      1.00000
    120     -22.4338      1.00000
    121     -22.3859      1.00000
    122     -22.3418      1.00000
    123     -22.2814      1.00000
    124     -22.2558      1.00000
    125     -22.2530      1.00000
    126     -22.2347      1.00000
    127     -22.2240      1.00000
    128     -22.1819      1.00000
    129     -22.1551      1.00000
    130     -22.1180      1.00000
    131     -22.0299      1.00000
    132     -21.9997      1.00000
    133     -21.9866      1.00000
    134     -21.9835      1.00000
    135     -21.9736      1.00000
    136     -21.9695      1.00000
    137     -21.9548      1.00000
    138     -21.9436      1.00000
    139     -21.9161      1.00000
    140     -21.9020      1.00000
    141     -21.8926      1.00000
    142     -21.8608      1.00000
    143     -21.8471      1.00000
    144     -21.8208      1.00000
    145     -21.8136      1.00000
    146     -21.7689      1.00000
    147     -21.7559      1.00000
    148     -21.7456      1.00000
    149     -21.7232      1.00000
    150     -21.6960      1.00000
    151     -21.6697      1.00000
    152     -21.6590      1.00000
    153     -21.2704      1.00000
    154     -20.7423      1.00000
    155     -20.6150      1.00000
    156     -20.5517      1.00000
    157     -20.4425      1.00000
    158     -20.3649      1.00000
    159     -20.0397      1.00000
    160     -19.9860      1.00000
    161     -19.8152      1.00000
    162     -19.7633      1.00000
    163     -19.7102      1.00000
    164     -19.5488      1.00000
    165     -14.1157      1.00000
    166     -13.2896      1.00000
    167     -13.2526      1.00000
    168     -13.1608      1.00000
    169     -13.0335      1.00000
    170     -12.6075      1.00000
    171     -12.1899      1.00000
    172     -12.1349      1.00000
    173     -12.0844      1.00000
    174     -12.0284      1.00000
    175     -11.8229      1.00000
    176     -11.8112      1.00000
    177     -11.7767      1.00000
    178     -11.5181      1.00000
    179     -11.3980      1.00000
    180     -10.8378      1.00000
    181     -10.8256      1.00000
    182     -10.7823      1.00000
    183     -10.7048      1.00000
    184     -10.4836      1.00000
    185     -10.3135      1.00000
    186     -10.2545      1.00000
    187     -10.2201      1.00000
    188     -10.1559      1.00000
    189     -10.0337      1.00000
    190      -9.9982      1.00000
    191      -9.9596      1.00000
    192      -9.8699      1.00000
    193      -9.7871      1.00000
    194      -9.7757      1.00000
    195      -9.7117      1.00000
    196      -9.5724      1.00000
    197      -9.5405      1.00000
    198      -9.5136      1.00000
    199      -9.4083      1.00000
    200      -9.3640      1.00000
    201      -9.3265      1.00000
    202      -9.2570      1.00000
    203      -9.1619      1.00000
    204      -9.1421      1.00000
    205      -9.0784      1.00000
    206      -9.0377      1.00000
    207      -9.0033      1.00000
    208      -8.9202      1.00000
    209      -8.9122      1.00000
    210      -8.8856      1.00000
    211      -8.8512      1.00000
    212      -8.8444      1.00000
    213      -8.8295      1.00000
    214      -8.7956      1.00000
    215      -8.7261      1.00000
    216      -8.6694      1.00000
    217      -8.5856      1.00000
    218      -8.5438      1.00000
    219      -8.5091      1.00000
    220      -8.4622      1.00000
    221      -8.4379      1.00000
    222      -8.4069      1.00000
    223      -8.2876      1.00000
    224      -8.2245      1.00000
    225      -7.9707      1.00000
    226      -7.9482      1.00000
    227      -7.6137      1.00000
    228      -7.5927      1.00000
    229      -7.4234      1.00000
    230      -7.3728      1.00000
    231      -7.3626      1.00000
    232      -7.3148      1.00000
    233      -7.1575      1.00000
    234      -7.1389      1.00000
    235      -7.0723      1.00000
    236      -7.0405      1.00000
    237      -7.0057      1.00000
    238      -6.9578      1.00000
    239      -6.8492      1.00000
    240      -6.8203      1.00000
    241      -6.7659      1.00000
    242      -6.7163      1.00000
    243      -6.6652      1.00000
    244      -6.6348      1.00000
    245      -6.6096      1.00000
    246      -6.5699      1.00000
    247      -6.5505      1.00000
    248      -6.5328      1.00000
    249      -6.5175      1.00000
    250      -6.4904      1.00000
    251      -6.4828      1.00000
    252      -6.4677      1.00000
    253      -6.4284      1.00000
    254      -6.4003      1.00000
    255      -6.3836      1.00000
    256      -6.3690      1.00000
    257      -6.3641      1.00000
    258      -6.3165      1.00000
    259      -6.2916      1.00000
    260      -6.2844      1.00000
    261      -6.2570      1.00000
    262      -6.1830      1.00000
    263      -6.1451      1.00000
    264      -6.1059      1.00000
    265      -6.0893      1.00000
    266      -5.9794      1.00000
    267      -5.9286      1.00000
    268      -5.8941      1.00000
    269      -5.8689      1.00000
    270      -5.8554      1.00000
    271      -5.8506      1.00000
    272      -5.8289      1.00000
    273      -5.8036      1.00000
    274      -5.7858      1.00000
    275      -5.7486      1.00000
    276      -5.7129      1.00000
    277      -5.7048      1.00000
    278      -5.5850      1.00000
    279      -5.5221      1.00000
    280      -5.4913      1.00000
    281      -5.4735      1.00000
    282      -5.4523      1.00000
    283      -5.4380      1.00000
    284      -5.4126      1.00000
    285      -5.4011      1.00000
    286      -5.3591      1.00000
    287      -5.3547      1.00000
    288      -5.3402      1.00000
    289      -5.3285      1.00000
    290      -5.2945      1.00000
    291      -5.2765      1.00000
    292      -5.2580      1.00000
    293      -5.2401      1.00000
    294      -5.1941      1.00000
    295      -5.1596      1.00000
    296      -5.1540      1.00000
    297      -5.1446      1.00000
    298      -5.1285      1.00000
    299      -5.1180      1.00000
    300      -5.1112      1.00000
    301      -5.1000      1.00000
    302      -5.0867      1.00000
    303      -5.0703      1.00000
    304      -5.0411      1.00000
    305      -5.0181      1.00000
    306      -5.0023      1.00000
    307      -4.9671      1.00000
    308      -4.9607      1.00000
    309      -4.9214      1.00000
    310      -4.8735      1.00000
    311      -4.8641      1.00000
    312      -4.7855      1.00000
    313      -4.7731      1.00000
    314      -4.7084      1.00000
    315      -4.6639      1.00000
    316      -4.6486      1.00000
    317      -4.6258      1.00000
    318      -4.5868      1.00000
    319      -4.5379      1.00000
    320      -4.5179      1.00000
    321      -4.5073      1.00000
    322      -4.4761      1.00000
    323      -4.3977      1.00000
    324      -4.3477      1.00000
    325      -4.3432      1.00000
    326      -4.3013      1.00000
    327      -4.2982      1.00000
    328      -4.2803      1.00000
    329      -4.2238      1.00000
    330      -4.2147      1.00000
    331      -4.1874      1.00000
    332      -4.1699      1.00000
    333      -4.1294      1.00000
    334      -4.1044      1.00000
    335      -4.0837      1.00000
    336      -4.0617      1.00000
    337      -4.0470      1.00000
    338      -4.0360      1.00000
    339      -4.0265      1.00000
    340      -4.0060      1.00000
    341      -4.0016      1.00000
    342      -3.9525      1.00000
    343      -3.9261      1.00000
    344      -3.9090      1.00000
    345      -3.8782      1.00000
    346      -3.8544      1.00000
    347      -3.8486      1.00000
    348      -3.8221      1.00000
    349      -3.8064      1.00000
    350      -3.7982      1.00000
    351      -3.7847      1.00000
    352      -3.7396      1.00000
    353      -3.6703      1.00000
    354      -3.6573      1.00000
    355      -3.6233      1.00000
    356      -3.5959      1.00000
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    358      -3.5367      1.00000
    359      -3.5089      1.00000
    360      -3.4889      1.00000
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    364      -3.3711      1.00000
    365      -3.3692      1.00000
    366      -3.3219      1.00000
    367      -3.3040      1.00000
    368      -3.2552      1.00000
    369      -3.2397      1.00000
    370      -3.1947      1.00000
    371      -3.0237      1.00000
    372      -2.9286      1.00000
    373      -2.8696      1.00000
    374      -2.7696      1.00000
    375      -2.6625      1.00000
    376      -2.6259      1.00000
    377      -2.5967      1.00000
    378      -2.5289      1.00000
    379      -2.2106      1.00000
    380      -2.1330      1.00000
    381       0.3461      1.00000
    382       0.3918      1.00000
    383       0.4007      1.00000
    384       0.4464      1.00000
    385       0.6473      1.00000
    386       2.7060      0.00000
    387       3.4495      0.00000
    388       4.0405      0.00000
    389       4.1446      0.00000
    390       4.5565      0.00000
    391       4.6365      0.00000
    392       4.7077      0.00000
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    395       5.0966      0.00000
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    397       5.2569      0.00000
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    399       5.3356      0.00000
    400       5.4118      0.00000
    401       5.4810      0.00000
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    408       6.0329      0.00000
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    410       6.1710      0.00000
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    429       6.8384      0.00000
    430       6.8653      0.00000
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    432       6.9242      0.00000
    433       6.9295      0.00000
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    519       9.4140      0.00000
    520       9.4615      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
-79.953  15.921 -16.219  -0.014   0.013  -0.002  -0.013   0.011
 15.921   3.733  -6.565   0.009  -0.002  -0.006   0.009  -0.001
-16.219  -6.565  15.485  -0.011   0.003   0.008  -0.003   0.002
 -0.014   0.009  -0.011 -72.757  -0.012  -0.004 -63.441  -0.010
  0.013  -0.002   0.003  -0.012 -72.790  -0.009  -0.010 -63.471
 -0.002  -0.006   0.008  -0.004  -0.009 -72.765  -0.004  -0.007
 -0.013   0.009  -0.003 -63.441  -0.010  -0.004 -55.372  -0.008
  0.011  -0.001   0.002  -0.010 -63.471  -0.007  -0.008 -55.398
 -0.002  -0.006   0.005  -0.004  -0.007 -63.448  -0.004  -0.006
 -0.038  -0.013   0.048   8.859  -0.006  -0.001   5.245  -0.005
  0.004  -0.002   0.006  -0.006   8.853  -0.007  -0.005   5.247
  0.022   0.013  -0.028  -0.001  -0.007   8.858   0.007  -0.007
 -0.009  -0.002  -0.044   0.003   0.001  -0.020   0.000   0.001
 -0.013   0.002  -0.003   0.009  -0.019   0.001   0.008  -0.017
 -0.021  -0.000  -0.025   0.011   0.012   0.000   0.008   0.010
 -0.009   0.003  -0.004   0.001   0.005   0.008   0.001   0.005
 -0.004   0.001   0.012   0.019  -0.000   0.000   0.017  -0.000
 -0.020  -0.011   0.081  -0.017  -0.000   0.037  -0.014  -0.000
  0.011  -0.002   0.003  -0.006   0.016  -0.000  -0.005   0.017
  0.000  -0.007   0.049  -0.018  -0.007   0.014  -0.016  -0.006
  0.011  -0.002  -0.003  -0.000   0.000  -0.006  -0.000  -0.002
  0.010   0.002  -0.023  -0.011  -0.000  -0.007  -0.013  -0.000
  0.032   0.035  -0.013   0.032  -0.000  -0.051   0.031  -0.000
 -0.009   0.001  -0.002   0.003  -0.017  -0.000   0.002  -0.015
  0.013   0.022  -0.010   0.025   0.002  -0.028   0.024   0.001
 -0.011  -0.001  -0.001  -0.000   0.001   0.004  -0.000  -0.000
 -0.011  -0.009   0.002   0.009   0.000   0.017   0.007   0.001
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.005  -0.000
  0.000   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.008   0.001  -0.022  -0.002   0.000  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.001   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.010   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.012  -0.000   0.033   0.001  -0.021   0.026   0.001
 -0.001  -0.001   0.000   0.004   0.017   0.005   0.003   0.017
  0.004   0.006   0.001   0.001   0.006   0.017   0.004   0.005
 -0.002  -0.001   0.000  -0.002   0.023  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.003  -0.008   0.013   0.002
  0.001   0.001   0.000  -0.003  -0.001   0.000  -0.002  -0.002
 -0.001  -0.004  -0.002  -0.006  -0.001  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.921  15.882 -16.216  -0.000   0.013  -0.021   0.001   0.011
 15.882   3.755  -6.501   0.001  -0.001   0.005  -0.000  -0.001
-16.216  -6.501  15.865   0.028   0.002  -0.035   0.016   0.003
 -0.000   0.001   0.028 -72.656  -0.004   0.015 -63.358  -0.003
  0.013  -0.001   0.002  -0.004 -72.680  -0.002  -0.003 -63.387
 -0.021   0.005  -0.035   0.015  -0.002 -72.675   0.002  -0.002
  0.001  -0.000   0.016 -63.358  -0.003   0.002 -55.300  -0.003
  0.011  -0.001   0.003  -0.003 -63.387  -0.002  -0.003 -55.330
 -0.019   0.006  -0.020   0.002  -0.002 -63.369  -0.006  -0.002
  0.007   0.001  -0.034   8.878   0.000   0.110   5.265   0.000
  0.003  -0.003   0.010   0.000   8.949   0.001   0.000   5.346
 -0.030  -0.005   0.049   0.110   0.001   8.818   0.121   0.000
  0.008  -0.057   0.067  -0.013   0.000  -0.000  -0.009   0.000
 -0.004  -0.000   0.001   0.010  -0.021   0.000   0.009  -0.020
 -0.013  -0.031   0.037   0.002   0.011   0.013   0.003   0.010
 -0.002  -0.000   0.002   0.000   0.007   0.009   0.000   0.010
 -0.008   0.015  -0.017   0.025  -0.000  -0.003   0.024  -0.000
 -0.092   0.029   0.125   0.015   0.001  -0.000   0.013   0.000
  0.002  -0.000   0.000  -0.006   0.012   0.001  -0.005   0.009
 -0.039   0.015   0.074  -0.001  -0.006  -0.010  -0.001  -0.005
  0.002   0.000  -0.003   0.001   0.004  -0.007   0.000   0.006
  0.030  -0.008  -0.035  -0.013  -0.000   0.006  -0.010  -0.000
  0.168   0.071  -0.035  -0.041  -0.001   0.028  -0.039  -0.001
 -0.000   0.001   0.000   0.002   0.016  -0.001   0.001   0.017
  0.088   0.043  -0.023  -0.015  -0.001   0.022  -0.015  -0.002
 -0.001  -0.000  -0.000  -0.001  -0.033   0.004  -0.001  -0.034
 -0.047  -0.018   0.008  -0.014   0.001  -0.030  -0.016   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.000
  0.001   0.000  -0.002   0.000  -0.018  -0.000   0.000  -0.013
 -0.002  -0.001  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.001  -0.017   0.001   0.001  -0.012
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.014  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.001   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.023  -0.000
 -0.008   0.002  -0.008  -0.060  -0.002   0.084  -0.061  -0.002
 -0.001  -0.001  -0.000  -0.000   0.007   0.000  -0.000   0.019
  0.004  -0.002   0.003   0.044   0.003  -0.042   0.048   0.003
 -0.002  -0.002  -0.000  -0.002   0.016  -0.003  -0.002   0.023
 -0.010  -0.002  -0.006  -0.042   0.000   0.061  -0.044   0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.002   0.003  -0.002  -0.037   0.002   0.037  -0.049   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.121  -0.001   0.116   0.012  -0.015  -0.124  -0.013   0.016   0.005   0.000  -0.002   0.259   0.005   0.163  -0.004
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.116  -0.002   2.353  -0.010  -0.402  -0.393   0.010   0.429   0.012  -0.000  -0.011  -0.052   0.011  -0.037   0.003
 -0.000   0.012   0.000  -0.010   2.029   0.013   0.010  -0.048  -0.014  -0.000   0.003   0.000   0.012  -0.014   0.032   0.075
 -0.001  -0.015   0.002  -0.402   0.013   2.541   0.429  -0.014  -0.593  -0.011   0.000   0.016   0.111   0.004   0.072   0.002
 -0.000  -0.124   0.002  -0.393   0.010   0.429   0.439  -0.011  -0.458  -0.011   0.000   0.012   0.057  -0.012   0.040  -0.003
  0.000  -0.013  -0.000   0.010  -0.048  -0.014  -0.011   0.073   0.014   0.000  -0.002  -0.000  -0.013   0.016  -0.035  -0.082
  0.001   0.016  -0.002   0.429  -0.014  -0.593  -0.458   0.014   0.654   0.012  -0.000  -0.017  -0.121  -0.005  -0.079  -0.002
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.011   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.016   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002   0.000
  0.001   0.259  -0.000  -0.052   0.012   0.111   0.057  -0.013  -0.121  -0.002   0.000   0.003   1.912  -0.003  -0.053  -0.005
  0.000   0.005   0.000   0.011  -0.014   0.004  -0.012   0.016  -0.005   0.000  -0.001   0.000  -0.003   2.004  -0.000  -0.002
  0.000   0.163  -0.000  -0.037   0.032   0.072   0.040  -0.035  -0.079  -0.001   0.001   0.002  -0.053  -0.000   1.967  -0.005
 -0.000  -0.004   0.000   0.003   0.075   0.002  -0.003  -0.082  -0.002   0.000   0.003   0.000  -0.005  -0.002  -0.005   1.998
 -0.000  -0.065   0.000   0.035  -0.008  -0.024  -0.039   0.008   0.026   0.002  -0.000  -0.000   0.022  -0.000   0.012  -0.000
  0.001  -0.019  -0.000   0.041  -0.001  -0.051  -0.045   0.001   0.055   0.001  -0.000  -0.001  -0.008   0.000   0.002   0.001
 -0.000   0.000  -0.000   0.001  -0.003  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.012  -0.000   0.001
  0.001  -0.011  -0.000   0.023   0.000  -0.031  -0.024  -0.000   0.033   0.001   0.000  -0.001   0.002  -0.000  -0.007   0.001
 -0.000   0.003   0.000  -0.000   0.004   0.001   0.000  -0.005  -0.001   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.006   0.001   0.021   0.006  -0.001  -0.023  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.007  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003   0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.000  -0.019   0.000   0.031   0.017  -0.001  -0.025  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.000   0.001  -0.003  -0.001  -0.000   0.000   0.000  -0.001  -0.005   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.013  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.002   0.005   0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002
 -0.001  -0.000   0.000  -0.013  -0.000   0.019   0.012  -0.000  -0.016  -0.000   0.000   0.000  -0.001  -0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.000   0.001   0.000  -0.016   0.000   0.005   0.011  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.639  -0.001   0.320  -0.015  -0.322  -0.349   0.016   0.351   0.010  -0.000  -0.010  -0.242  -0.006  -0.137  -0.010
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.320  -0.001   0.143  -0.004  -0.136  -0.157   0.004   0.155   0.004  -0.000  -0.004  -0.113  -0.002  -0.065  -0.004
 -0.000  -0.015   0.000  -0.004   0.007   0.005   0.004  -0.004  -0.005  -0.000   0.000   0.000  -0.001   0.044  -0.005  -0.037
 -0.001  -0.322   0.001  -0.136   0.005   0.151   0.155  -0.005  -0.170  -0.004   0.000   0.004   0.124   0.002   0.073   0.001
 -0.000  -0.349   0.001  -0.157   0.004   0.155   0.173  -0.005  -0.176  -0.005   0.000   0.005   0.123   0.002   0.070   0.005
  0.000   0.016  -0.000   0.004  -0.004  -0.005  -0.005   0.000   0.005   0.000   0.000  -0.000   0.001  -0.047   0.005   0.040
  0.001   0.351  -0.001   0.155  -0.005  -0.170  -0.176   0.005   0.190   0.005  -0.000  -0.006  -0.135  -0.002  -0.079  -0.001
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.242   0.002  -0.113  -0.001   0.124   0.123   0.001  -0.135  -0.004  -0.000   0.005   0.073   0.002   0.045   0.003
 -0.000  -0.006   0.000  -0.002   0.044   0.002   0.002  -0.047  -0.002  -0.000   0.002   0.000   0.002  -0.004   0.001   0.000
 -0.000  -0.137   0.001  -0.065  -0.005   0.073   0.070   0.005  -0.079  -0.002  -0.000   0.003   0.045   0.001   0.023   0.002
 -0.000  -0.010   0.000  -0.004  -0.037   0.001   0.005   0.040  -0.001  -0.000  -0.002   0.000   0.003   0.000   0.002  -0.003
  0.000   0.062  -0.000  -0.024  -0.001  -0.067   0.026   0.001   0.073  -0.001  -0.000  -0.003  -0.018  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.009  -0.008   0.000   0.009   0.000  -0.000  -0.000  -0.002  -0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004  -0.000  -0.005  -0.004   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.004  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.001  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.003   0.000  -0.005  -0.000
  0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002   0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.000   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      0.0048: real time      0.0048
    FORNL :  cpu time      0.2763: real time      0.2770
    STRESS:  cpu time      3.0354: real time      3.0425
    FORCOR:  cpu time      0.4536: real time      0.4546
    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   960.89885   960.89885   960.89885
  Ewald    -225.18084 -1812.46691 -1802.75183   947.35048  1068.31890   799.32796
  Hartree 22861.64174 21378.11925 21363.80057   949.64920   988.99210   715.73964
  E(xc)   -4580.91979 -4580.98089 -4580.29495     0.30482    -0.22465     0.24742
  Local  -37985.55105-34920.62236-34921.55921 -1905.33046 -2052.53329 -1513.17823
  n-local   424.33514   430.14082   418.13953    -1.53682     9.96257     2.46379
  augment  3759.76859  3761.03959  3763.18047     2.40275    -0.55074     0.41818
  Kinetic 14785.17553 14783.76231 14798.82232     7.38611   -14.04371    -4.88478
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16818    -0.10933     0.23576     0.22608    -0.07882     0.13398
  in kB       0.11311    -0.07353     0.15856     0.15205    -0.05301     0.09011
  external pressure =        0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2382.18
      direct lattice vectors                 reciprocal lattice vectors
    13.703978317  0.063338047  0.033221613     0.072778831  0.041910111 -0.000422120
    -6.801650034 11.811815651  0.043524641    -0.000389152  0.084438594 -0.000459023
     0.039080988  0.079973257 14.678188913    -0.000163569 -0.000345239  0.068130613

  length of vectors
    13.704164955 13.630235748 14.678458803     0.083984486  0.084440738  0.068131684


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.595E+03 -.444E+03   0.106E+04 -.602E+03 0.444E+03   -.312E+01 0.630E+01 -.133E-01
   -.986E+02 0.195E+03 -.255E+03   0.101E+03 -.190E+03 0.255E+03   -.253E+01 -.479E+01 -.335E+00
   -.252E+03 0.178E+03 -.993E+02   0.257E+03 -.170E+03 0.102E+03   -.517E+01 -.817E+01 -.222E+01
   0.247E+03 -.164E+03 0.152E+03   -.252E+03 0.156E+03 -.154E+03   0.531E+01 0.814E+01 0.215E+01
   0.209E+03 -.144E+03 0.233E+03   -.213E+03 0.139E+03 -.234E+03   0.348E+01 0.571E+01 0.389E+00
   0.202E+03 -.162E+03 0.243E+03   -.205E+03 0.155E+03 -.241E+03   0.304E+01 0.759E+01 -.159E+01
   0.307E+03 -.892E+02 0.260E+03   -.310E+03 0.833E+02 -.257E+03   0.303E+01 0.590E+01 -.231E+01
   -.425E+02 -.311E+02 -.406E+03   0.441E+02 0.375E+02 0.407E+03   -.160E+01 -.644E+01 -.113E+01
   -.292E+03 0.165E+03 -.169E+03   0.295E+03 -.157E+03 0.167E+03   -.271E+01 -.778E+01 0.165E+01
   -.199E+03 -.129E+03 0.831E+02   0.198E+03 0.128E+03 -.823E+02   0.654E+00 0.153E+01 -.848E+00
   0.278E+03 -.460E+02 0.114E+03   -.277E+03 0.459E+02 -.113E+03   -.339E+00 0.120E+00 -.705E+00
   -.485E+02 0.115E+03 0.220E+02   0.455E+02 -.117E+03 -.246E+02   0.303E+01 0.240E+01 0.265E+01
   -.294E+03 0.351E+02 -.155E+03   0.294E+03 -.348E+02 0.154E+03   0.221E+00 -.328E+00 0.901E+00
   0.656E+02 -.189E+03 -.146E+03   -.617E+02 0.193E+03 0.150E+03   -.391E+01 -.349E+01 -.343E+01
   0.197E+03 0.124E+03 -.122E+03   -.196E+03 -.122E+03 0.121E+03   -.807E+00 -.146E+01 0.895E+00
   -.719E+02 0.284E+03 0.187E+03   0.659E+02 -.282E+03 -.190E+03   0.596E+01 -.219E+01 0.345E+01
   -.677E+01 -.278E+03 0.392E+03   0.966E+01 0.275E+03 -.387E+03   -.290E+01 0.311E+01 -.449E+01
   -.245E+03 -.147E+03 0.275E+03   0.247E+03 0.146E+03 -.267E+03   -.258E+01 0.453E+00 -.748E+01
   0.115E+02 0.345E+03 0.238E+03   -.133E+02 -.337E+03 -.240E+03   0.177E+01 -.841E+01 0.165E+01
   0.224E+02 -.361E+03 -.264E+03   -.210E+02 0.354E+03 0.264E+03   -.142E+01 0.704E+01 -.729E+00
   0.182E+03 0.138E+03 -.294E+03   -.185E+03 -.138E+03 0.287E+03   0.266E+01 -.857E+00 0.762E+01
   -.108E+02 -.276E+03 -.719E+02   0.169E+02 0.274E+03 0.749E+02   -.611E+01 0.218E+01 -.294E+01
   0.264E+03 0.228E+03 -.152E+03   -.268E+03 -.225E+03 0.143E+03   0.371E+01 -.309E+01 0.869E+01
   -.156E+02 -.104E+03 -.799E+02   0.158E+02 0.105E+03 0.803E+02   -.262E+00 -.580E+00 -.367E+00
   -.146E+02 -.126E+03 -.128E+03   0.148E+02 0.125E+03 0.132E+03   -.184E+00 0.173E+01 -.460E+01
   0.140E+03 0.410E+02 -.112E+03   -.144E+03 -.415E+02 0.109E+03   0.364E+01 0.478E+00 0.265E+01
   0.137E+03 0.410E+02 -.486E+02   -.139E+03 -.390E+02 0.449E+02   0.243E+01 -.196E+01 0.396E+01
   0.111E+03 -.119E+02 -.651E+02   -.109E+03 0.137E+02 0.626E+02   -.175E+01 -.183E+01 0.269E+01
   -.247E+00 -.144E+03 0.410E+01   0.175E+01 0.143E+03 -.479E+00   -.158E+01 0.130E+01 -.376E+01
   -.969E+02 0.702E+02 -.787E+02   0.964E+02 -.698E+02 0.785E+02   0.514E+00 -.445E+00 0.140E+00
   0.512E+02 0.153E+03 0.126E+03   -.525E+02 -.153E+03 -.130E+03   0.147E+01 -.589E+00 0.427E+01
   -.121E+03 -.379E+02 0.779E+02   0.123E+03 0.365E+02 -.741E+02   -.224E+01 0.148E+01 -.399E+01
   0.139E+02 0.130E+03 0.123E+03   -.142E+02 -.128E+03 -.128E+03   0.359E+00 -.159E+01 0.463E+01
   -.816E+01 0.852E+02 0.471E+02   0.811E+01 -.858E+02 -.475E+02   0.778E-01 0.551E+00 0.336E+00
   -.152E+03 -.375E+02 0.108E+03   0.155E+03 0.379E+02 -.106E+03   -.358E+01 -.430E+00 -.270E+01
   0.997E+02 -.813E+02 0.591E+02   -.990E+02 0.809E+02 -.589E+02   -.663E+00 0.383E+00 -.277E+00
   -.994E+02 0.114E+02 0.412E+02   0.976E+02 -.134E+02 -.383E+02   0.186E+01 0.207E+01 -.297E+01
   -.158E+03 0.119E+02 -.221E+03   0.161E+03 -.365E+02 0.235E+03   -.303E+01 0.246E+02 -.148E+02
   -.141E+03 0.869E+00 -.299E+03   0.142E+03 -.299E+02 0.314E+03   -.121E+01 0.291E+02 -.153E+02
   0.196E+03 -.139E+03 -.349E+03   -.189E+03 0.152E+03 0.374E+03   -.736E+01 -.132E+02 -.254E+02
   -.258E+03 -.219E+02 0.247E+03   0.279E+03 0.234E+02 -.254E+03   -.212E+02 -.149E+01 0.696E+01
   0.227E+03 -.424E+01 0.259E+03   -.233E+03 0.322E+02 -.267E+03   0.641E+01 -.280E+02 0.778E+01
   0.155E+03 -.121E+03 -.232E+03   -.145E+03 0.135E+03 0.253E+03   -.103E+02 -.146E+02 -.208E+02
   -.725E+02 -.162E+03 0.104E+03   0.997E+02 0.152E+03 -.106E+03   -.273E+02 0.100E+02 0.206E+01
   0.451E+02 -.205E+03 -.266E+03   -.244E+02 0.220E+03 0.288E+03   -.208E+02 -.155E+02 -.218E+02
   0.143E+03 -.299E+02 0.196E+03   -.146E+03 0.546E+02 -.211E+03   0.322E+01 -.248E+02 0.146E+02
   0.131E+03 -.247E+01 0.295E+03   -.132E+03 0.313E+02 -.311E+03   0.104E+01 -.290E+02 0.161E+02
   -.129E+03 0.481E+02 -.104E+03   0.135E+03 -.769E+02 0.114E+03   -.614E+01 0.289E+02 -.929E+01
   -.209E+03 0.231E+02 0.192E+03   0.228E+03 -.203E+02 -.194E+03   -.194E+02 -.278E+01 0.219E+01
   0.257E+03 -.539E+02 -.172E+03   -.277E+03 0.521E+02 0.171E+03   0.199E+02 0.182E+01 0.123E+01
   -.147E+03 0.139E+03 0.264E+03   0.137E+03 -.154E+03 -.284E+03   0.107E+02 0.151E+02 0.203E+02
   0.212E+03 0.373E+02 -.195E+03   -.233E+03 -.387E+02 0.202E+03   0.211E+02 0.140E+01 -.713E+01
   -.407E+02 0.197E+03 0.249E+03   0.198E+02 -.212E+03 -.271E+03   0.209E+02 0.153E+02 0.219E+02
   0.759E+02 0.132E+03 -.140E+03   -.103E+03 -.122E+03 0.142E+03   0.269E+02 -.103E+02 -.214E+01
   -.185E+03 0.141E+03 0.333E+03   0.178E+03 -.154E+03 -.359E+03   0.711E+01 0.123E+02 0.256E+02
   -.188E+03 -.288E+03 0.908E+02   0.180E+03 0.318E+03 -.840E+02   0.754E+01 -.307E+02 -.679E+01
   -.172E+03 -.298E+03 0.291E+02   0.164E+03 0.330E+03 -.231E+02   0.785E+01 -.326E+02 -.602E+01
   0.391E+03 -.548E+02 -.323E+02   -.418E+03 0.408E+02 0.461E+02   0.272E+02 0.141E+02 -.139E+02
   -.230E+03 0.309E+03 -.131E+03   0.242E+03 -.321E+03 0.142E+03   -.123E+02 0.121E+02 -.115E+02
   -.519E+02 -.346E+03 0.255E+03   0.368E+02 0.374E+03 -.256E+03   0.151E+02 -.280E+02 0.933E+00
   0.387E+03 -.192E+03 0.221E+02   -.415E+03 0.191E+03 -.706E+01   0.274E+02 0.434E+00 -.151E+02
   -.130E+03 0.166E+03 -.290E+03   0.139E+03 -.176E+03 0.302E+03   -.906E+01 0.985E+01 -.127E+02
   0.409E+03 -.189E+03 0.654E+02   -.440E+03 0.185E+03 -.561E+02   0.316E+02 0.414E+01 -.927E+01
   -.684E+02 0.294E+03 0.297E+02   0.897E+02 -.300E+03 -.143E+02   -.213E+02 0.626E+01 -.155E+02
   0.171E+03 -.314E+03 0.186E+03   -.183E+03 0.326E+03 -.198E+03   0.119E+02 -.121E+02 0.120E+02
   -.365E+03 0.212E+03 -.983E+02   0.397E+03 -.208E+03 0.895E+02   -.314E+02 -.369E+01 0.883E+01
   0.200E+03 -.245E+03 0.164E+03   -.209E+03 0.256E+03 -.176E+03   0.896E+01 -.110E+02 0.119E+02
   0.750E+02 -.293E+03 -.563E+02   -.960E+02 0.298E+03 0.417E+02   0.210E+02 -.504E+01 0.147E+02
   -.413E+03 0.527E+02 0.130E+02   0.440E+03 -.383E+02 -.261E+02   -.276E+02 -.144E+02 0.132E+02
   -.379E+03 0.202E+03 0.169E+02   0.406E+03 -.202E+03 -.332E+02   -.273E+02 -.473E-01 0.163E+02
   0.162E+03 0.331E+03 -.749E+02   -.147E+03 -.359E+03 0.735E+02   -.153E+02 0.281E+02 0.140E+01
   0.138E+03 0.270E+03 -.130E+03   -.130E+03 -.300E+03 0.124E+03   -.802E+01 0.305E+02 0.635E+01
   0.170E+03 0.309E+03 -.456E+02   -.162E+03 -.341E+03 0.403E+02   -.782E+01 0.328E+02 0.529E+01
   0.670E+02 -.139E+03 -.329E+03   -.455E+02 0.145E+03 0.353E+03   -.216E+02 -.583E+01 -.243E+02
   0.539E+02 -.233E+03 -.357E+03   -.309E+02 0.245E+03 0.377E+03   -.231E+02 -.118E+02 -.203E+02
   0.783E+02 0.108E+03 -.335E+03   -.896E+02 -.869E+02 0.353E+03   0.114E+02 -.211E+02 -.182E+02
   -.337E+02 0.259E+03 0.357E+03   0.981E+01 -.273E+03 -.382E+03   0.239E+02 0.137E+02 0.251E+02
   -.725E+02 -.149E+03 0.286E+03   0.868E+02 0.128E+03 -.299E+03   -.143E+02 0.215E+02 0.128E+02
   0.120E+03 0.145E+03 -.234E+03   -.134E+03 -.123E+03 0.249E+03   0.144E+02 -.223E+02 -.147E+02
   -.981E+02 0.888E+02 0.266E+03   0.771E+02 -.949E+02 -.291E+03   0.210E+02 0.608E+01 0.249E+02
   0.141E+03 0.117E+03 -.218E+03   -.161E+03 -.102E+03 0.229E+03   0.199E+02 -.149E+02 -.117E+02
   -.130E+03 -.113E+03 0.198E+03   0.150E+03 0.983E+02 -.211E+03   -.199E+02 0.151E+02 0.122E+02
   -.104E+03 -.106E+03 0.326E+03   0.116E+03 0.853E+02 -.344E+03   -.115E+02 0.209E+02 0.186E+02
   -.442E+01 -.294E+03 -.188E+03   0.279E+02 0.310E+03 0.212E+03   -.236E+02 -.156E+02 -.240E+02
   -.481E+02 0.244E+03 0.343E+03   0.247E+02 -.257E+03 -.364E+03   0.234E+02 0.123E+02 0.203E+02
   0.214E+03 -.936E+02 0.404E+03   -.226E+03 0.907E+02 -.426E+03   0.120E+02 0.283E+01 0.220E+02
   -.100E+03 0.858E+02 -.409E+03   0.110E+03 -.849E+02 0.425E+03   -.972E+01 -.865E+00 -.161E+02
   0.208E+03 -.689E+02 0.366E+03   -.218E+03 0.667E+02 -.384E+03   0.102E+02 0.219E+01 0.176E+02
   0.187E+03 -.298E+02 0.277E+03   -.183E+03 0.504E+02 -.299E+03   -.375E+01 -.206E+02 0.220E+02
   -.190E+03 0.160E+02 -.292E+03   0.185E+03 -.361E+02 0.314E+03   0.430E+01 0.202E+02 -.216E+02
   -.240E+03 0.102E+03 -.374E+03   0.252E+03 -.991E+02 0.397E+03   -.123E+02 -.246E+01 -.222E+02
   0.127E+03 -.245E+03 -.960E+02   -.131E+03 0.259E+03 0.758E+02   0.360E+01 -.136E+02 0.203E+02
   0.139E+03 -.295E+03 -.210E+03   -.145E+03 0.312E+03 0.202E+03   0.655E+01 -.170E+02 0.746E+01
   0.139E+03 0.284E+03 -.693E+02   -.140E+03 -.301E+03 0.434E+02   0.518E+00 0.167E+02 0.260E+02
   -.214E+03 -.196E+03 0.812E+02   0.231E+03 0.199E+03 -.884E+02   -.167E+02 -.255E+01 0.722E+01
   0.178E+03 0.348E+03 0.920E+01   -.184E+03 -.373E+03 -.331E+02   0.551E+01 0.250E+02 0.239E+02
   0.108E+03 0.267E+03 -.611E+02   -.108E+03 -.290E+03 0.384E+02   0.319E+00 0.228E+02 0.227E+02
   -.377E+03 0.622E+02 -.952E+02   0.402E+03 -.686E+02 0.768E+02   -.251E+02 0.636E+01 0.185E+02
   -.433E+03 0.501E+02 0.123E+03   0.451E+03 -.542E+02 -.130E+03   -.177E+02 0.415E+01 0.715E+01
   0.966E+02 -.340E+03 -.134E+03   -.962E+02 0.360E+03 0.126E+03   -.471E+00 -.208E+02 0.806E+01
   0.387E+03 -.646E+02 -.107E+03   -.405E+03 0.691E+02 0.114E+03   0.183E+02 -.445E+01 -.724E+01
   -.288E+02 0.369E+03 0.188E+03   0.281E+02 -.390E+03 -.181E+03   0.758E+00 0.215E+02 -.782E+01
   0.517E+03 -.196E+02 -.533E+02   -.541E+03 0.233E+02 0.609E+02   0.237E+02 -.369E+01 -.763E+01
   0.376E+03 -.655E+02 0.707E+02   -.401E+03 0.720E+02 -.522E+02   0.248E+02 -.649E+01 -.186E+02
   -.141E+03 0.234E+03 0.617E+02   0.144E+03 -.247E+03 -.412E+02   -.285E+01 0.135E+02 -.205E+02
   -.138E+03 0.296E+03 0.222E+03   0.145E+03 -.312E+03 -.215E+03   -.645E+01 0.161E+02 -.755E+01
   -.163E+03 -.363E+03 0.258E+01   0.169E+03 0.389E+03 0.211E+02   -.546E+01 -.262E+02 -.238E+02
   -.952E+02 -.275E+03 0.823E+01   0.955E+02 0.298E+03 0.149E+02   -.311E+00 -.227E+02 -.232E+02
   -.159E+03 -.273E+03 0.968E+02   0.159E+03 0.289E+03 -.705E+02   -.309E+00 -.157E+02 -.264E+02
 -----------------------------------------------------------------------------------------------
   -.827E+01 0.374E+01 -.453E+01   -.136E-11 -.796E-12 0.156E-12   0.827E+01 -.400E+01 0.525E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.49998      6.55858      9.85420        -0.035249     -0.036564      0.076339
      1.55301      5.23001     11.35947        -0.005552     -0.012905     -0.004384
      8.42789      1.29553      6.44237         0.011370      0.014862      0.011984
     -1.49225     10.67795      8.28783        -0.008241     -0.007745     -0.011952
      5.38941      6.71490      3.33067         0.009540      0.009302      0.007945
     -2.99961      8.00663      8.17400        -0.008624      0.009155      0.000310
      3.74841      4.06935      3.39582         0.002433      0.000625      0.007521
      3.19284      7.88963     11.31070         0.009628     -0.002374     -0.000391
      9.94129      3.95614      6.56884        -0.028736     -0.003188     -0.023824
     -3.63874     11.87120     13.19019        -0.000400     -0.001476     -0.005524
     -1.50515      2.76509     13.09029        -0.005329      0.003592      0.000533
      5.37965      9.18645     13.22170         0.012672      0.010853      0.008590
      8.44135      9.18954      1.64935         0.001784      0.003419      0.002759
      1.56543      2.76938      1.50128        -0.004505     -0.008267     -0.003108
     10.57472      0.08411      1.54870         0.006757     -0.002870      0.002699
     -1.49726      5.27871      8.22016        -0.003558      0.001081     -0.002141
      3.14931      7.86718      8.25003        -0.009121     -0.003655     -0.011660
      9.96519      3.91643      3.40911        -0.002726      0.004771     -0.010252
      5.28464      1.31934      3.42154         0.005230      0.004194     -0.006472
      1.65605     10.64052     11.28992        -0.005509      0.011147      0.000267
     -3.02741      8.03681     11.32226         0.001884     -0.000959      0.004986
      8.43534      6.68608      6.52401        -0.003828     -0.005569     -0.007252
      3.79858      4.10015      6.44088         0.008312     -0.001320      0.009951
     -1.50253      2.69471      1.60525        -0.024180      0.021128      0.030221
     -1.42763     10.73490     11.41219        -0.029036     -0.010218      0.003269
     -1.46268      5.30436     11.42537        -0.021430      0.040422      0.038325
      5.36211      1.31636      6.51583        -0.031561      0.067773      0.024293
      5.38301      9.16105      1.66768        -0.001801      0.033877      0.023606
      5.39433      6.80263      6.42519        -0.000809     -0.024412      0.006682
     -3.68580     11.80398      1.58052        -0.026464     -0.020954     -0.005611
      1.54032      5.16890      8.27041         0.066932     -0.015627     -0.008562
      1.57710     10.66373      8.21576        -0.006032      0.021103      0.004107
      8.36644      1.22351      3.31343        -0.008032      0.021260     -0.010303
      8.43977      9.25922     13.12978         0.031905     -0.021655     -0.012083
      8.41050      6.65179      3.30365         0.012469     -0.031114      0.006667
     10.63124      0.14927     13.15327         0.016575     -0.009639      0.002932
      1.55286      2.79225     13.04785         0.032047     -0.019887      0.009618
     11.71853      1.32932      1.93095        -0.004425     -0.004624      0.007994
     -1.87656      9.32567     11.71998         0.005736      0.014297     -0.004916
      0.03488      5.50468     11.88876         0.011794     -0.007416     -0.003006
     -1.80091      6.95095      8.01047         0.006529     -0.003973      0.009395
      1.92396      6.63535      8.10458        -0.004607      0.000793      0.004451
      6.86210      1.54709      6.86392         0.012860      0.001798     -0.003929
      4.90901     10.88182     13.17634         0.007612      0.004710      0.021678
      6.78831      9.49578      2.14919        -0.004056      0.002934      0.000660
     -4.78634     10.62782     12.80997         0.004727      0.004317     -0.011772
      8.82049      2.62821      2.99082        -0.000407     -0.012841     -0.011598
      5.02120      5.34260      6.61649         0.007587      0.012137      0.007578
      4.92946      2.97212      3.36711         0.000479      0.000671      0.005033
      2.01858      8.98213     11.24907        -0.007460      0.002057     -0.017843
      0.07886     10.41758      7.87419        -0.009097      0.002522     -0.000265
      8.74598      5.01524      6.73774         0.003944     -0.004292     -0.008354
      0.14437      2.45977     12.57254        -0.010435      0.001631     -0.005819
      2.04620      1.07950      1.55580        -0.005178     -0.005540     -0.011810
      6.91879      6.46490      2.81857        -0.014833      0.006354      0.009506
     11.32633      3.77715      2.34312         0.011535     -0.008874     -0.010714
     -2.28819     11.77676     12.09525        -0.000387     -0.005617     -0.001521
     -2.05377      4.17995     12.25686        -0.002110     -0.000534      0.001157
     11.16776      4.20814      7.54285         0.015376      0.015649      0.006901
      4.33976      7.74398      6.99140        -0.013778     -0.006014      0.034452
      4.84916      0.26213      7.52571         0.001497     -0.013219     -0.000339
      4.30133      8.18143     12.40172        -0.022545      0.015271      0.000168
      4.80344      8.02993      2.56192         0.010200     -0.011312      0.015499
      4.26484      0.30178      2.47771         0.007118      0.013070      0.008563
     -4.21667      7.75424      7.18671         0.007726     -0.005300     -0.002752
      2.12931      3.92345     12.14498        -0.003564      0.013584     -0.006747
      2.61869      3.80119      2.31141         0.008123     -0.008007     -0.001109
      2.68193     11.62164     12.26169         0.008498     -0.023799     -0.007670
      9.00877      7.78559      2.48722         0.004692      0.006711     -0.007028
      2.08776     11.69907      7.18716        -0.007186      0.010654     -0.004807
      2.57682      4.24322      7.66972        -0.018349      0.020565      0.004953
     -4.37605      8.18248     12.40116        -0.006669      0.009352      0.008316
      9.23011      0.17176      2.64790         0.007132     -0.006846     -0.005595
     -0.07126      2.83390      2.08924         0.009006      0.001358      0.002632
      0.01682     10.94855     11.79759         0.019681     -0.000169      0.004280
     -2.17638      6.58660     11.76489         0.010480     -0.019642     -0.014178
      0.16759      4.91174      7.71565        -0.025400     -0.006725     -0.012760
      2.33455      9.39535      7.97198         0.004317     -0.003481      0.002201
      4.61287      2.58158      6.78583         0.019784     -0.039263     -0.016991
      7.01273      9.11462     12.62850        -0.018127     -0.005260     -0.007142
      4.46552     10.34190      1.87121         0.015828     -0.009625     -0.023020
      2.46867      1.61049     12.84156        -0.011083      0.005764      0.010623
      9.12569      5.37155      2.95562        -0.006222      0.016575      0.009394
      6.76475      7.10189      6.97006        -0.005456      0.000437      0.013006
      6.92660      0.99552      2.92559        -0.002733      0.003110     -0.009347
     -2.37610      9.50124      7.76611         0.007434      0.016959      0.003010
      2.48956      6.45518     11.66779        -0.005328     -0.002584     -0.000155
      4.45668      5.50130      2.99259         0.002898      0.006402     -0.002412
     11.23114      1.46801     12.68137         0.010766      0.004805     -0.006263
     -4.30304     10.49066      2.04373         0.001387      0.003747     -0.001880
      9.32140      2.46045      6.97375        -0.008255     -0.017073     -0.004158
     -1.58475      2.96227      0.10506         0.000980     -0.008703     -0.015543
     -1.56467     11.00356      9.87182         0.004065     -0.002894     -0.009074
     -1.46124      4.95027      9.96633        -0.000887     -0.009237     -0.025042
      3.87051      7.78480      9.82142         0.022317     -0.016918      0.000189
      5.23043      0.76550      5.11867         0.004449     -0.006576     -0.019260
      5.37944      8.65757      0.24264         0.017510     -0.010787     -0.015267
     -3.13073     11.65342      0.15615        -0.005261     -0.010683     -0.011171
     10.40417      3.82262      5.03562        -0.001982     -0.008208      0.003705
      5.40964      7.12922      4.89408        -0.004348     -0.007453     -0.011701
     -3.47476      8.14252      9.70002        -0.005152      0.005079     -0.005996
      1.52005      4.81775      9.79568        -0.002195      0.000479      0.011840
      3.14055      4.18447      4.87864         0.002644      0.007837     -0.011257
     10.07737      0.30311     14.57702         0.000012      0.011855      0.004726
      8.50637      8.99158     14.63137        -0.000217      0.010339     -0.003636
      8.50061      0.97888      4.85776        -0.007155      0.013687      0.003496
      1.70973     11.23466      9.60587        -0.006102      0.002444     -0.012368
      1.55752      3.29500     14.47306        -0.007799      0.001307     -0.003200
      8.40521      6.98831      4.76688         0.003248      0.004060     -0.006076
 -----------------------------------------------------------------------------------
    total drift:                                0.000719     -0.260841      0.725343


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96603325 eV

  energy  without entropy=    -1008.96603325  energy(sigma->0) =    -1008.96603325
 
 d Force = 0.1081284E-03[-0.148E-03, 0.364E-03]  d Energy =-0.1001389E-03 0.208E-03
 d Force =-0.2855380E+00[-0.287E+00,-0.284E+00]  d Ewald  =-0.2977443E+00 0.122E-01


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


    POTLOK:  cpu time      2.3987: real time      2.4044


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


 stress matrix after NEB project (eV)
      0.16818      0.22916      0.13398
      0.22608     -0.10933     -0.08191
      0.13481     -0.07882      0.23576
  FORCES: max atom, RMS     0.091690    0.023895
  FORCE total and by dimension    0.249470    0.076339
  Stress total and by dimension    0.498484    0.235755


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


    WAVPRE:  cpu time      0.0207: real time      0.0209
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45222.16 KBytes
  max/ min on nodes  :       1538.42        989.70

    ORTHCH:  cpu time      0.1813: real time      0.1817
    POTLOK:  cpu time      2.3976: real time      2.4033
    EDDIAG:  cpu time      0.5643: real time      0.5656
     LOOP+:  cpu time     58.3953: real time     58.5455


--------------------------------------- Ionic step       14  -------------------------------------------




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


    TRIAL :  cpu time      3.1974: real time      3.2049
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2051: real time      3.2126

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.8646131E-04  (-0.8467595E-03)
 number of electron     771.0000093 magnetization       1.0000000
 augmentation part      164.3558801 magnetization       0.0526987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.89275581
  Ewald energy   TEWEN  =     -3840.15594265
  -Hartree energ DENC   =    -65603.36192191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41087258
  PAW double counting   =     84543.80194633   -91978.14833205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.68233380
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96611407 eV

  energy without entropy =    -1008.96611407  energy(sigma->0) =    -1008.96611407


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




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


    TRIAL :  cpu time      3.0306: real time      3.0379
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0322: real time      3.0395

 eigenvalue-minimisations  :  2950
 total energy-change (2. order) :-0.2292852E-04  (-0.2292831E-04)
 number of electron     771.0000093 magnetization       1.0000000
 augmentation part      164.3558801 magnetization       0.0526987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.89275581
  Ewald energy   TEWEN  =     -3840.15594265
  -Hartree energ DENC   =    -65603.36192191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41087258
  PAW double counting   =     84543.80194633   -91978.14833205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.68235672
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96613700 eV

  energy without entropy =    -1008.96613700  energy(sigma->0) =    -1008.96613700


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




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


    TRIAL :  cpu time      2.3377: real time      2.3437
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3387: real time      2.3450

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.1305263E-05  (-0.1305104E-05)
 number of electron     771.0000093 magnetization       1.0000000
 augmentation part      164.3558801 magnetization       0.0526987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.89275581
  Ewald energy   TEWEN  =     -3840.15594265
  -Hartree energ DENC   =    -65603.36192191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41087258
  PAW double counting   =     84543.80194633   -91978.14833205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.68235803
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96613830 eV

  energy without entropy =    -1008.96613830  energy(sigma->0) =    -1008.96613830


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




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


    TRIAL :  cpu time      1.9953: real time      2.0000
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9963: real time      2.0012

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.3252062E-06  (-0.3263157E-06)
 number of electron     771.0000093 magnetization       1.0000000
 augmentation part      164.3558801 magnetization       0.0526987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.89275581
  Ewald energy   TEWEN  =     -3840.15594265
  -Hartree energ DENC   =    -65603.36192191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41087258
  PAW double counting   =     84543.80194633   -91978.14833205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.68235835
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96613863 eV

  energy without entropy =    -1008.96613863  energy(sigma->0) =    -1008.96613863


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




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


    TRIAL :  cpu time      1.9703: real time      1.9751
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1643: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      2.1359: real time      2.1412

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1472799E-06  (-0.1470930E-06)
 number of electron     771.0000091 magnetization       1.0000000
 augmentation part      164.3539943 magnetization       0.0526405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.89275581
  Ewald energy   TEWEN  =     -3840.15594265
  -Hartree energ DENC   =    -65603.36192191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41087258
  PAW double counting   =     84543.80194633   -91978.14833205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.68235850
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96613877 eV

  energy without entropy =    -1008.96613877  energy(sigma->0) =    -1008.96613877


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5212: real time      0.5242
    SETDIJ:  cpu time      1.8452: real time      1.8496
    TRIAL :  cpu time      2.0033: real time      2.0083
    CORREC:  cpu time      3.5196: real time      3.5283
    CHARGE:  cpu time      0.1633: real time      0.1637
    --------------------------------------------
      LOOP:  cpu time      8.0535: real time      8.0754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2486710E-04  (-0.2248754E-05)
 number of electron     771.0000091 magnetization       1.0000000
 augmentation part      164.3544173 magnetization       0.0526518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.89275581
  Ewald energy   TEWEN  =     -3840.15594265
  -Hartree energ DENC   =    -65603.38740298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.40671705
  PAW double counting   =     84542.51100977   -91976.75250172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.75759079
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96611391 eV

  energy without entropy =    -1008.96611391  energy(sigma->0) =    -1008.96611391


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4922: real time      0.4934
    SETDIJ:  cpu time      1.9432: real time      1.9478
    TRIAL :  cpu time      2.1410: real time      2.1463
    CORREC:  cpu time      2.8390: real time      2.8456
    EDDIAG:  cpu time      0.5961: real time      0.5975
    CHARGE:  cpu time      0.1720: real time      0.1724
    --------------------------------------------
      LOOP:  cpu time      8.1845: real time      8.2042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2033208E-05  ( 0.2536710E-05)
 number of electron     771.0000091 magnetization       1.0000000
 augmentation part      164.3546555 magnetization       0.0526666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.89275581
  Ewald energy   TEWEN  =     -3840.15594265
  -Hartree energ DENC   =    -65603.45702297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.40946573
  PAW double counting   =     84542.58620923   -91976.86589368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.65252902
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96611594 eV

  energy without entropy =    -1008.96611594  energy(sigma->0) =    -1008.96611594


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


  average scaling for gradient   0.9076


 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 -85.8972       2 -53.9282       3 -54.2156       4 -54.2347       5 -53.7853
       6 -51.7287       7 -51.9421       8 -52.4263       9 -51.7259      10-106.0316
      11-105.9146      12-105.5082      13-105.8805      14-105.4022      15-106.0374
      16-104.8088      17-106.0239      18-105.3553      19-105.6748      20-105.8195
      21-105.3512      22-104.7953      23-105.6274      24 -84.9056      25 -85.5393
      26 -85.2315      27 -86.0687      28 -85.4321      29 -85.2440      30 -85.0399
      31 -85.2915      32 -86.1408      33 -85.5296      34 -84.9046      35 -85.1888
      36 -85.0828      37 -85.4380      38-125.3234      39-125.5263      40-126.2647
      41-123.5555      42-125.5543      43-126.8481      44-125.2930      45-125.5828
      46-125.3127      47-125.5288      48-125.3938      49-123.9634      50-124.2780
      51-126.8848      52-123.5039      53-125.5843      54-125.2643      55-126.2083
      56-125.0629      57-125.6047      58-125.3758      59-123.4779      60-125.4843
      61-126.7624      62-124.1344      63-126.2463      64-125.3439      65-123.4635
      66-126.2865      67-123.8138      68-125.4124      69-125.3469      70-126.7942
      71-125.4203      72-125.0564      73-125.6169      74-125.0622      75-125.5888
      76-125.3405      77-125.0860      78-126.0635      79-125.9244      80-125.0826
      81-125.6698      82-125.6581      83-125.3014      84-125.0549      85-125.5490
      86-125.1170      87-125.3168      88-125.0585      89-125.3179      90-125.2892
      91-125.1124      92-125.3194      93-126.6354      94-125.1952      95-124.8531
      96-125.9304      97-125.4744      98-125.3488      99-123.6833     100-126.2170
     101-123.6840     102-126.3128     103-123.7931     104-125.3713     105-125.2929
     106-126.6345     107-125.9767     108-125.4450     109-125.1329
 
 
 
 E-fermi :   1.7173     XC(G=0):  -6.4953     alpha+bet : -5.9034

 Fermi energy:         1.7172781691

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1806      1.00000
      2    -140.1664      1.00000
      3    -139.8727      1.00000
      4    -139.7316      1.00000
      5    -138.3613      1.00000
      6    -137.8772      1.00000
      7    -137.6619      1.00000
      8    -137.6601      1.00000
      9    -113.2837      1.00000
     10    -106.8615      1.00000
     11    -106.8559      1.00000
     12    -106.8489      1.00000
     13    -106.7373      1.00000
     14    -106.7050      1.00000
     15    -106.6437      1.00000
     16    -106.4983      1.00000
     17    -106.4519      1.00000
     18    -106.3318      1.00000
     19    -106.2246      1.00000
     20    -106.1784      1.00000
     21    -106.1745      1.00000
     22    -105.6328      1.00000
     23    -105.6191      1.00000
     24     -94.4337      1.00000
     25     -94.4158      1.00000
     26     -94.4140      1.00000
     27     -94.3973      1.00000
     28     -94.3494      1.00000
     29     -94.3339      1.00000
     30     -94.1128      1.00000
     31     -94.1029      1.00000
     32     -94.0595      1.00000
     33     -93.9709      1.00000
     34     -93.9601      1.00000
     35     -93.9127      1.00000
     36     -92.6026      1.00000
     37     -92.5772      1.00000
     38     -92.5544      1.00000
     39     -92.1263      1.00000
     40     -92.0830      1.00000
     41     -92.0685      1.00000
     42     -91.9231      1.00000
     43     -91.9203      1.00000
     44     -91.8599      1.00000
     45     -91.8582      1.00000
     46     -91.8497      1.00000
     47     -91.8483      1.00000
     48     -69.2567      1.00000
     49     -69.1840      1.00000
     50     -69.1325      1.00000
     51     -66.6032      1.00000
     52     -66.5958      1.00000
     53     -66.5948      1.00000
     54     -66.5891      1.00000
     55     -66.5839      1.00000
     56     -66.5824      1.00000
     57     -66.5798      1.00000
     58     -66.5750      1.00000
     59     -66.5563      1.00000
     60     -66.4787      1.00000
     61     -66.4707      1.00000
     62     -66.4505      1.00000
     63     -66.4469      1.00000
     64     -66.4365      1.00000
     65     -66.4174      1.00000
     66     -66.3996      1.00000
     67     -66.3726      1.00000
     68     -66.3446      1.00000
     69     -66.2541      1.00000
     70     -66.2288      1.00000
     71     -66.2028      1.00000
     72     -66.1973      1.00000
     73     -66.1924      1.00000
     74     -66.1451      1.00000
     75     -66.0879      1.00000
     76     -66.0676      1.00000
     77     -66.0264      1.00000
     78     -65.9816      1.00000
     79     -65.9625      1.00000
     80     -65.9345      1.00000
     81     -65.9313      1.00000
     82     -65.9168      1.00000
     83     -65.9128      1.00000
     84     -65.9083      1.00000
     85     -65.8742      1.00000
     86     -65.8695      1.00000
     87     -65.4035      1.00000
     88     -65.3911      1.00000
     89     -65.3639      1.00000
     90     -65.3468      1.00000
     91     -65.3151      1.00000
     92     -65.3036      1.00000
     93     -25.6824      1.00000
     94     -25.3657      1.00000
     95     -24.9703      1.00000
     96     -24.9613      1.00000
     97     -24.9432      1.00000
     98     -24.8931      1.00000
     99     -24.6921      1.00000
    100     -24.6413      1.00000
    101     -24.5494      1.00000
    102     -24.4914      1.00000
    103     -24.3426      1.00000
    104     -24.3157      1.00000
    105     -24.2023      1.00000
    106     -24.1787      1.00000
    107     -23.9259      1.00000
    108     -23.3550      1.00000
    109     -23.3147      1.00000
    110     -23.1756      1.00000
    111     -23.1173      1.00000
    112     -22.9542      1.00000
    113     -22.8886      1.00000
    114     -22.8618      1.00000
    115     -22.7229      1.00000
    116     -22.6478      1.00000
    117     -22.5917      1.00000
    118     -22.5482      1.00000
    119     -22.5071      1.00000
    120     -22.4352      1.00000
    121     -22.3867      1.00000
    122     -22.3427      1.00000
    123     -22.2902      1.00000
    124     -22.2587      1.00000
    125     -22.2533      1.00000
    126     -22.2369      1.00000
    127     -22.2257      1.00000
    128     -22.1821      1.00000
    129     -22.1559      1.00000
    130     -22.1236      1.00000
    131     -22.0309      1.00000
    132     -22.0006      1.00000
    133     -21.9880      1.00000
    134     -21.9845      1.00000
    135     -21.9752      1.00000
    136     -21.9747      1.00000
    137     -21.9563      1.00000
    138     -21.9442      1.00000
    139     -21.9156      1.00000
    140     -21.9057      1.00000
    141     -21.8927      1.00000
    142     -21.8632      1.00000
    143     -21.8475      1.00000
    144     -21.8191      1.00000
    145     -21.8150      1.00000
    146     -21.7691      1.00000
    147     -21.7620      1.00000
    148     -21.7467      1.00000
    149     -21.7255      1.00000
    150     -21.6992      1.00000
    151     -21.6721      1.00000
    152     -21.6612      1.00000
    153     -21.3208      1.00000
    154     -20.7424      1.00000
    155     -20.6481      1.00000
    156     -20.5529      1.00000
    157     -20.4439      1.00000
    158     -20.3692      1.00000
    159     -20.0399      1.00000
    160     -19.9869      1.00000
    161     -19.8159      1.00000
    162     -19.7636      1.00000
    163     -19.7122      1.00000
    164     -19.5505      1.00000
    165     -14.1152      1.00000
    166     -13.2888      1.00000
    167     -13.2518      1.00000
    168     -13.1602      1.00000
    169     -13.0334      1.00000
    170     -12.6079      1.00000
    171     -12.1900      1.00000
    172     -12.1348      1.00000
    173     -12.0845      1.00000
    174     -12.0298      1.00000
    175     -11.8234      1.00000
    176     -11.8108      1.00000
    177     -11.7772      1.00000
    178     -11.5189      1.00000
    179     -11.3991      1.00000
    180     -10.8390      1.00000
    181     -10.8251      1.00000
    182     -10.7833      1.00000
    183     -10.7054      1.00000
    184     -10.4855      1.00000
    185     -10.3146      1.00000
    186     -10.2571      1.00000
    187     -10.2211      1.00000
    188     -10.1571      1.00000
    189     -10.0342      1.00000
    190      -9.9993      1.00000
    191      -9.9610      1.00000
    192      -9.8715      1.00000
    193      -9.7875      1.00000
    194      -9.7754      1.00000
    195      -9.7119      1.00000
    196      -9.5727      1.00000
    197      -9.5415      1.00000
    198      -9.5141      1.00000
    199      -9.4094      1.00000
    200      -9.3646      1.00000
    201      -9.3273      1.00000
    202      -9.2595      1.00000
    203      -9.1633      1.00000
    204      -9.1432      1.00000
    205      -9.0793      1.00000
    206      -9.0398      1.00000
    207      -9.0033      1.00000
    208      -8.9215      1.00000
    209      -8.9133      1.00000
    210      -8.8866      1.00000
    211      -8.8526      1.00000
    212      -8.8458      1.00000
    213      -8.8307      1.00000
    214      -8.7957      1.00000
    215      -8.7270      1.00000
    216      -8.6703      1.00000
    217      -8.5878      1.00000
    218      -8.5451      1.00000
    219      -8.5115      1.00000
    220      -8.4629      1.00000
    221      -8.4385      1.00000
    222      -8.4100      1.00000
    223      -8.2895      1.00000
    224      -8.2268      1.00000
    225      -7.9752      1.00000
    226      -7.9625      1.00000
    227      -7.6140      1.00000
    228      -7.5981      1.00000
    229      -7.4238      1.00000
    230      -7.3768      1.00000
    231      -7.3667      1.00000
    232      -7.3197      1.00000
    233      -7.1587      1.00000
    234      -7.1404      1.00000
    235      -7.0808      1.00000
    236      -7.0411      1.00000
    237      -7.0074      1.00000
    238      -6.9614      1.00000
    239      -6.8498      1.00000
    240      -6.8207      1.00000
    241      -6.7789      1.00000
    242      -6.7208      1.00000
    243      -6.6670      1.00000
    244      -6.6404      1.00000
    245      -6.6124      1.00000
    246      -6.5714      1.00000
    247      -6.5539      1.00000
    248      -6.5333      1.00000
    249      -6.5196      1.00000
    250      -6.4911      1.00000
    251      -6.4844      1.00000
    252      -6.4685      1.00000
    253      -6.4294      1.00000
    254      -6.4025      1.00000
    255      -6.3845      1.00000
    256      -6.3705      1.00000
    257      -6.3651      1.00000
    258      -6.3165      1.00000
    259      -6.2925      1.00000
    260      -6.2875      1.00000
    261      -6.2586      1.00000
    262      -6.1828      1.00000
    263      -6.1464      1.00000
    264      -6.1059      1.00000
    265      -6.0907      1.00000
    266      -5.9796      1.00000
    267      -5.9287      1.00000
    268      -5.8943      1.00000
    269      -5.8694      1.00000
    270      -5.8558      1.00000
    271      -5.8510      1.00000
    272      -5.8292      1.00000
    273      -5.8048      1.00000
    274      -5.7884      1.00000
    275      -5.7489      1.00000
    276      -5.7156      1.00000
    277      -5.7051      1.00000
    278      -5.6065      1.00000
    279      -5.5342      1.00000
    280      -5.5074      1.00000
    281      -5.4765      1.00000
    282      -5.4638      1.00000
    283      -5.4428      1.00000
    284      -5.4385      1.00000
    285      -5.4089      1.00000
    286      -5.3595      1.00000
    287      -5.3558      1.00000
    288      -5.3429      1.00000
    289      -5.3313      1.00000
    290      -5.2992      1.00000
    291      -5.2819      1.00000
    292      -5.2599      1.00000
    293      -5.2431      1.00000
    294      -5.1978      1.00000
    295      -5.1703      1.00000
    296      -5.1575      1.00000
    297      -5.1480      1.00000
    298      -5.1321      1.00000
    299      -5.1192      1.00000
    300      -5.1163      1.00000
    301      -5.1011      1.00000
    302      -5.0901      1.00000
    303      -5.0712      1.00000
    304      -5.0421      1.00000
    305      -5.0218      1.00000
    306      -5.0058      1.00000
    307      -4.9686      1.00000
    308      -4.9611      1.00000
    309      -4.9318      1.00000
    310      -4.8749      1.00000
    311      -4.8657      1.00000
    312      -4.7877      1.00000
    313      -4.7774      1.00000
    314      -4.7105      1.00000
    315      -4.6660      1.00000
    316      -4.6501      1.00000
    317      -4.6272      1.00000
    318      -4.5894      1.00000
    319      -4.5424      1.00000
    320      -4.5220      1.00000
    321      -4.5129      1.00000
    322      -4.4780      1.00000
    323      -4.3985      1.00000
    324      -4.3503      1.00000
    325      -4.3465      1.00000
    326      -4.3087      1.00000
    327      -4.3013      1.00000
    328      -4.2823      1.00000
    329      -4.2260      1.00000
    330      -4.2152      1.00000
    331      -4.1896      1.00000
    332      -4.1702      1.00000
    333      -4.1319      1.00000
    334      -4.1060      1.00000
    335      -4.0863      1.00000
    336      -4.0623      1.00000
    337      -4.0483      1.00000
    338      -4.0374      1.00000
    339      -4.0281      1.00000
    340      -4.0078      1.00000
    341      -4.0025      1.00000
    342      -3.9556      1.00000
    343      -3.9271      1.00000
    344      -3.9094      1.00000
    345      -3.8794      1.00000
    346      -3.8577      1.00000
    347      -3.8503      1.00000
    348      -3.8242      1.00000
    349      -3.8084      1.00000
    350      -3.7993      1.00000
    351      -3.7863      1.00000
    352      -3.7403      1.00000
    353      -3.6779      1.00000
    354      -3.6579      1.00000
    355      -3.6246      1.00000
    356      -3.5991      1.00000
    357      -3.5597      1.00000
    358      -3.5403      1.00000
    359      -3.5109      1.00000
    360      -3.4901      1.00000
    361      -3.4547      1.00000
    362      -3.4101      1.00000
    363      -3.3885      1.00000
    364      -3.3749      1.00000
    365      -3.3709      1.00000
    366      -3.3322      1.00000
    367      -3.3087      1.00000
    368      -3.2604      1.00000
    369      -3.2418      1.00000
    370      -3.2002      1.00000
    371      -3.0286      1.00000
    372      -2.9292      1.00000
    373      -2.8699      1.00000
    374      -2.7714      1.00000
    375      -2.6639      1.00000
    376      -2.6265      1.00000
    377      -2.5974      1.00000
    378      -2.5315      1.00000
    379      -2.2121      1.00000
    380      -2.1343      1.00000
    381       0.1351      1.00000
    382       0.1897      1.00000
    383       0.1939      1.00000
    384       0.2150      1.00000
    385       0.2649      1.00000
    386       1.3627      1.00000
    387       3.3373      0.00000
    388       4.0115      0.00000
    389       4.1181      0.00000
    390       4.4507      0.00000
    391       4.5328      0.00000
    392       4.6259      0.00000
    393       4.7239      0.00000
    394       4.8373      0.00000
    395       5.0153      0.00000
    396       5.0687      0.00000
    397       5.1291      0.00000
    398       5.2436      0.00000
    399       5.3186      0.00000
    400       5.3644      0.00000
    401       5.4559      0.00000
    402       5.4796      0.00000
    403       5.5540      0.00000
    404       5.5678      0.00000
    405       5.6186      0.00000
    406       5.6827      0.00000
    407       5.9087      0.00000
    408       5.9776      0.00000
    409       5.9990      0.00000
    410       6.0903      0.00000
    411       6.1630      0.00000
    412       6.2260      0.00000
    413       6.2568      0.00000
    414       6.3062      0.00000
    415       6.3219      0.00000
    416       6.3928      0.00000
    417       6.4583      0.00000
    418       6.4727      0.00000
    419       6.5187      0.00000
    420       6.5536      0.00000
    421       6.5811      0.00000
    422       6.5947      0.00000
    423       6.6502      0.00000
    424       6.6950      0.00000
    425       6.7494      0.00000
    426       6.7722      0.00000
    427       6.7849      0.00000
    428       6.8034      0.00000
    429       6.8272      0.00000
    430       6.8522      0.00000
    431       6.8813      0.00000
    432       6.9045      0.00000
    433       6.9196      0.00000
    434       6.9302      0.00000
    435       6.9537      0.00000
    436       6.9776      0.00000
    437       6.9814      0.00000
    438       7.0349      0.00000
    439       7.0646      0.00000
    440       7.0771      0.00000
    441       7.1273      0.00000
    442       7.1389      0.00000
    443       7.1834      0.00000
    444       7.1967      0.00000
    445       7.2488      0.00000
    446       7.2664      0.00000
    447       7.2959      0.00000
    448       7.3306      0.00000
    449       7.3457      0.00000
    450       7.3690      0.00000
    451       7.3921      0.00000
    452       7.4042      0.00000
    453       7.4802      0.00000
    454       7.4929      0.00000
    455       7.4943      0.00000
    456       7.5283      0.00000
    457       7.5774      0.00000
    458       7.6133      0.00000
    459       7.6222      0.00000
    460       7.6286      0.00000
    461       7.6586      0.00000
    462       7.6994      0.00000
    463       7.7153      0.00000
    464       7.7242      0.00000
    465       7.7694      0.00000
    466       7.7843      0.00000
    467       7.8285      0.00000
    468       7.8331      0.00000
    469       7.8520      0.00000
    470       7.9114      0.00000
    471       7.9345      0.00000
    472       7.9483      0.00000
    473       7.9896      0.00000
    474       8.0268      0.00000
    475       8.0475      0.00000
    476       8.0893      0.00000
    477       8.0968      0.00000
    478       8.1192      0.00000
    479       8.1297      0.00000
    480       8.2062      0.00000
    481       8.2226      0.00000
    482       8.2513      0.00000
    483       8.2610      0.00000
    484       8.2842      0.00000
    485       8.3505      0.00000
    486       8.3734      0.00000
    487       8.3996      0.00000
    488       8.4316      0.00000
    489       8.4637      0.00000
    490       8.5304      0.00000
    491       8.5494      0.00000
    492       8.5817      0.00000
    493       8.6025      0.00000
    494       8.6504      0.00000
    495       8.6594      0.00000
    496       8.7216      0.00000
    497       8.7368      0.00000
    498       8.7419      0.00000
    499       8.7653      0.00000
    500       8.8087      0.00000
    501       8.8303      0.00000
    502       8.8527      0.00000
    503       8.8789      0.00000
    504       8.8920      0.00000
    505       8.9128      0.00000
    506       8.9368      0.00000
    507       8.9755      0.00000
    508       8.9982      0.00000
    509       9.0272      0.00000
    510       9.1154      0.00000
    511       9.1396      0.00000
    512       9.1992      0.00000
    513       9.2326      0.00000
    514       9.2390      0.00000
    515       9.2557      0.00000
    516       9.2743      0.00000
    517       9.3191      0.00000
    518       9.3481      0.00000
    519       9.3997      0.00000
    520       9.4541      0.00000
 Fermi energy:         1.7172781691

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1806      1.00000
      2    -140.1663      1.00000
      3    -139.8726      1.00000
      4    -139.7317      1.00000
      5    -138.3604      1.00000
      6    -137.8772      1.00000
      7    -137.6620      1.00000
      8    -137.6600      1.00000
      9    -113.1482      1.00000
     10    -106.8615      1.00000
     11    -106.8559      1.00000
     12    -106.8484      1.00000
     13    -106.7373      1.00000
     14    -106.7050      1.00000
     15    -106.6437      1.00000
     16    -106.4983      1.00000
     17    -106.4519      1.00000
     18    -106.3318      1.00000
     19    -106.2246      1.00000
     20    -106.1784      1.00000
     21    -106.1745      1.00000
     22    -105.6328      1.00000
     23    -105.6191      1.00000
     24     -94.4337      1.00000
     25     -94.4158      1.00000
     26     -94.4139      1.00000
     27     -94.3973      1.00000
     28     -94.3494      1.00000
     29     -94.3339      1.00000
     30     -94.1128      1.00000
     31     -94.1030      1.00000
     32     -94.0594      1.00000
     33     -93.9709      1.00000
     34     -93.9599      1.00000
     35     -93.9127      1.00000
     36     -92.6024      1.00000
     37     -92.5776      1.00000
     38     -92.5540      1.00000
     39     -92.1263      1.00000
     40     -92.0829      1.00000
     41     -92.0686      1.00000
     42     -91.9231      1.00000
     43     -91.9203      1.00000
     44     -91.8599      1.00000
     45     -91.8582      1.00000
     46     -91.8497      1.00000
     47     -91.8483      1.00000
     48     -69.0888      1.00000
     49     -69.0447      1.00000
     50     -69.0007      1.00000
     51     -66.6032      1.00000
     52     -66.5958      1.00000
     53     -66.5943      1.00000
     54     -66.5891      1.00000
     55     -66.5839      1.00000
     56     -66.5817      1.00000
     57     -66.5798      1.00000
     58     -66.5750      1.00000
     59     -66.5553      1.00000
     60     -66.4787      1.00000
     61     -66.4707      1.00000
     62     -66.4504      1.00000
     63     -66.4469      1.00000
     64     -66.4365      1.00000
     65     -66.4173      1.00000
     66     -66.3995      1.00000
     67     -66.3725      1.00000
     68     -66.3445      1.00000
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     71     -66.2028      1.00000
     72     -66.1973      1.00000
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     78     -65.9816      1.00000
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     80     -65.9345      1.00000
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     84     -65.9083      1.00000
     85     -65.8742      1.00000
     86     -65.8695      1.00000
     87     -65.4035      1.00000
     88     -65.3910      1.00000
     89     -65.3639      1.00000
     90     -65.3467      1.00000
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     92     -65.3035      1.00000
     93     -25.6821      1.00000
     94     -25.3654      1.00000
     95     -24.9701      1.00000
     96     -24.9611      1.00000
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    173     -12.0843      1.00000
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    176     -11.8104      1.00000
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    178     -11.5186      1.00000
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    180     -10.8374      1.00000
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    182     -10.7823      1.00000
    183     -10.7048      1.00000
    184     -10.4839      1.00000
    185     -10.3126      1.00000
    186     -10.2563      1.00000
    187     -10.2199      1.00000
    188     -10.1567      1.00000
    189     -10.0336      1.00000
    190      -9.9986      1.00000
    191      -9.9591      1.00000
    192      -9.8700      1.00000
    193      -9.7869      1.00000
    194      -9.7749      1.00000
    195      -9.7107      1.00000
    196      -9.5721      1.00000
    197      -9.5404      1.00000
    198      -9.5135      1.00000
    199      -9.4087      1.00000
    200      -9.3643      1.00000
    201      -9.3262      1.00000
    202      -9.2584      1.00000
    203      -9.1622      1.00000
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    224      -8.2264      1.00000
    225      -7.9698      1.00000
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    229      -7.4228      1.00000
    230      -7.3730      1.00000
    231      -7.3632      1.00000
    232      -7.3140      1.00000
    233      -7.1560      1.00000
    234      -7.1381      1.00000
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    238      -6.9576      1.00000
    239      -6.8493      1.00000
    240      -6.8202      1.00000
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    246      -6.5703      1.00000
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    248      -6.5328      1.00000
    249      -6.5171      1.00000
    250      -6.4908      1.00000
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    253      -6.4279      1.00000
    254      -6.4011      1.00000
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    256      -6.3692      1.00000
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    300      -5.1122      1.00000
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    303      -5.0708      1.00000
    304      -5.0416      1.00000
    305      -5.0192      1.00000
    306      -5.0039      1.00000
    307      -4.9674      1.00000
    308      -4.9608      1.00000
    309      -4.9200      1.00000
    310      -4.8741      1.00000
    311      -4.8639      1.00000
    312      -4.7865      1.00000
    313      -4.7725      1.00000
    314      -4.7093      1.00000
    315      -4.6655      1.00000
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    342      -3.9528      1.00000
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    361      -3.4520      1.00000
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    366      -3.3220      1.00000
    367      -3.3041      1.00000
    368      -3.2556      1.00000
    369      -3.2397      1.00000
    370      -3.1941      1.00000
    371      -3.0224      1.00000
    372      -2.9288      1.00000
    373      -2.8698      1.00000
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    375      -2.6633      1.00000
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    377      -2.5973      1.00000
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    379      -2.2116      1.00000
    380      -2.1339      1.00000
    381       0.3382      1.00000
    382       0.3839      1.00000
    383       0.3929      1.00000
    384       0.4387      1.00000
    385       0.6404      1.00000
    386       2.7044      0.00000
    387       3.4490      0.00000
    388       4.0401      0.00000
    389       4.1447      0.00000
    390       4.5566      0.00000
    391       4.6367      0.00000
    392       4.7070      0.00000
    393       4.7513      0.00000
    394       4.8842      0.00000
    395       5.0964      0.00000
    396       5.1732      0.00000
    397       5.2566      0.00000
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    399       5.3356      0.00000
    400       5.4117      0.00000
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    408       6.0329      0.00000
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    418       6.4800      0.00000
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    420       6.5627      0.00000
    421       6.5919      0.00000
    422       6.6061      0.00000
    423       6.6685      0.00000
    424       6.7064      0.00000
    425       6.7595      0.00000
    426       6.7768      0.00000
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    428       6.8292      0.00000
    429       6.8384      0.00000
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    432       6.9240      0.00000
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    450       7.3830      0.00000
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    454       7.5031      0.00000
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    520       9.4612      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
-79.955  15.923 -16.221  -0.014   0.013  -0.002  -0.013   0.011
 15.923   3.732  -6.564   0.008  -0.001  -0.006   0.009  -0.001
-16.221  -6.564  15.484  -0.011   0.003   0.008  -0.003   0.002
 -0.014   0.008  -0.011 -72.765  -0.012  -0.004 -63.448  -0.010
  0.013  -0.001   0.003  -0.012 -72.798  -0.009  -0.010 -63.478
 -0.002  -0.006   0.008  -0.004  -0.009 -72.773  -0.004  -0.007
 -0.013   0.009  -0.003 -63.448  -0.010  -0.004 -55.377  -0.008
  0.011  -0.001   0.002  -0.010 -63.478  -0.007  -0.008 -55.403
 -0.002  -0.006   0.005  -0.004  -0.007 -63.455  -0.004  -0.006
 -0.037  -0.013   0.047   8.855  -0.006  -0.001   5.241  -0.005
  0.003  -0.002   0.007  -0.006   8.849  -0.007  -0.005   5.243
  0.022   0.013  -0.029  -0.001  -0.007   8.853   0.007  -0.007
 -0.009  -0.001  -0.044   0.004   0.001  -0.020   0.000   0.001
 -0.013   0.002  -0.003   0.008  -0.019   0.001   0.007  -0.016
 -0.021  -0.000  -0.025   0.011   0.011   0.000   0.007   0.010
 -0.009   0.003  -0.004   0.001   0.005   0.007   0.001   0.005
 -0.004   0.001   0.012   0.018  -0.000   0.001   0.016  -0.000
 -0.020  -0.011   0.081  -0.018  -0.000   0.037  -0.015  -0.000
  0.011  -0.002   0.003  -0.006   0.015  -0.000  -0.005   0.016
  0.000  -0.007   0.049  -0.018  -0.007   0.014  -0.016  -0.005
  0.011  -0.002  -0.003  -0.000   0.000  -0.006  -0.000  -0.003
  0.010   0.002  -0.023  -0.010  -0.000  -0.007  -0.013  -0.000
  0.032   0.035  -0.013   0.032  -0.000  -0.051   0.032  -0.000
 -0.009   0.001  -0.002   0.002  -0.016  -0.000   0.002  -0.015
  0.013   0.022  -0.010   0.025   0.002  -0.028   0.024   0.000
 -0.011  -0.001  -0.001  -0.000   0.001   0.003  -0.000  -0.000
 -0.011  -0.009   0.002   0.008   0.000   0.017   0.007   0.001
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.005  -0.000
  0.000   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.008   0.001  -0.022  -0.002   0.000  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.001   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.010   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.012  -0.000   0.033   0.001  -0.021   0.026   0.001
 -0.001  -0.001   0.000   0.004   0.017   0.005   0.003   0.017
  0.004   0.006   0.001   0.001   0.006   0.017   0.004   0.005
 -0.002  -0.001   0.000  -0.002   0.023  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.003  -0.008   0.013   0.002
  0.001   0.001   0.000  -0.003  -0.001   0.000  -0.002  -0.002
 -0.001  -0.004  -0.002  -0.006  -0.001  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.923  15.884 -16.218   0.000   0.013  -0.020   0.001   0.011
 15.884   3.754  -6.501   0.000  -0.001   0.005  -0.001  -0.000
-16.218  -6.501  15.864   0.028   0.002  -0.035   0.016   0.003
  0.000   0.000   0.028 -72.664  -0.004   0.015 -63.364  -0.003
  0.013  -0.001   0.002  -0.004 -72.687  -0.002  -0.003 -63.393
 -0.020   0.005  -0.035   0.015  -0.002 -72.683   0.002  -0.002
  0.001  -0.001   0.016 -63.364  -0.003   0.002 -55.305  -0.003
  0.011  -0.000   0.003  -0.003 -63.393  -0.002  -0.003 -55.336
 -0.019   0.006  -0.020   0.002  -0.002 -63.375  -0.006  -0.002
  0.008   0.002  -0.034   8.873   0.000   0.110   5.261   0.000
  0.002  -0.003   0.010   0.000   8.945   0.000   0.000   5.342
 -0.030  -0.005   0.048   0.110   0.000   8.813   0.121   0.000
  0.008  -0.057   0.067  -0.013   0.000   0.001  -0.009   0.000
 -0.004  -0.000   0.001   0.009  -0.020   0.000   0.008  -0.020
 -0.014  -0.031   0.037   0.002   0.010   0.013   0.002   0.010
 -0.002  -0.000   0.002   0.000   0.008   0.008   0.000   0.010
 -0.008   0.015  -0.017   0.024  -0.000  -0.003   0.023  -0.000
 -0.092   0.029   0.125   0.014   0.001  -0.001   0.013   0.000
  0.002  -0.000   0.000  -0.006   0.011   0.001  -0.004   0.008
 -0.039   0.015   0.074  -0.000  -0.005  -0.009  -0.001  -0.004
  0.002   0.000  -0.003   0.001   0.004  -0.006   0.000   0.005
  0.030  -0.008  -0.035  -0.013  -0.000   0.006  -0.009  -0.000
  0.168   0.071  -0.035  -0.041  -0.001   0.029  -0.039  -0.001
 -0.000   0.001   0.000   0.001   0.016  -0.001   0.000   0.017
  0.088   0.043  -0.023  -0.015  -0.002   0.022  -0.015  -0.003
 -0.001  -0.000  -0.000  -0.001  -0.033   0.003  -0.001  -0.034
 -0.047  -0.018   0.008  -0.014   0.001  -0.030  -0.016   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.000
  0.001   0.000  -0.002   0.000  -0.018  -0.000   0.000  -0.013
 -0.002  -0.001  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.001  -0.017   0.001   0.001  -0.012
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.014  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.001   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.023  -0.000
 -0.008   0.002  -0.008  -0.060  -0.002   0.084  -0.061  -0.002
 -0.001  -0.001  -0.000  -0.000   0.007   0.000  -0.000   0.019
  0.004  -0.002   0.003   0.044   0.003  -0.042   0.048   0.003
 -0.002  -0.002  -0.000  -0.002   0.016  -0.003  -0.002   0.023
 -0.010  -0.002  -0.006  -0.042   0.000   0.061  -0.044   0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.002   0.003  -0.002  -0.037   0.002   0.037  -0.049   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.121  -0.001   0.115   0.013  -0.016  -0.123  -0.014   0.017   0.005   0.000  -0.002   0.259   0.005   0.163  -0.004
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.115  -0.002   2.353  -0.009  -0.402  -0.392   0.010   0.429   0.012  -0.000  -0.011  -0.053   0.012  -0.036   0.003
 -0.000   0.013   0.000  -0.009   2.029   0.013   0.010  -0.048  -0.014  -0.000   0.003   0.000   0.013  -0.015   0.033   0.075
 -0.001  -0.016   0.002  -0.402   0.013   2.541   0.429  -0.014  -0.593  -0.011   0.000   0.016   0.111   0.005   0.073   0.003
 -0.000  -0.123   0.002  -0.392   0.010   0.429   0.439  -0.011  -0.458  -0.011   0.000   0.012   0.058  -0.013   0.040  -0.004
  0.000  -0.014  -0.000   0.010  -0.048  -0.014  -0.011   0.073   0.014   0.000  -0.002  -0.000  -0.014   0.017  -0.036  -0.082
  0.001   0.017  -0.002   0.429  -0.014  -0.593  -0.458   0.014   0.654   0.012  -0.000  -0.017  -0.120  -0.005  -0.079  -0.003
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.011   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.016   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002   0.000
  0.001   0.259  -0.000  -0.053   0.013   0.111   0.058  -0.014  -0.120  -0.002   0.000   0.003   1.912  -0.003  -0.053  -0.005
  0.000   0.005   0.000   0.012  -0.015   0.005  -0.013   0.017  -0.005   0.000  -0.001   0.000  -0.003   2.004  -0.000  -0.002
  0.000   0.163  -0.000  -0.036   0.033   0.073   0.040  -0.036  -0.079  -0.001   0.001   0.002  -0.053  -0.000   1.967  -0.005
 -0.000  -0.004   0.000   0.003   0.075   0.003  -0.004  -0.082  -0.003   0.000   0.003   0.000  -0.005  -0.002  -0.005   1.998
 -0.000  -0.065   0.000   0.036  -0.008  -0.024  -0.040   0.008   0.026   0.002  -0.000  -0.000   0.022  -0.000   0.012  -0.000
  0.001  -0.019  -0.000   0.041  -0.001  -0.051  -0.045   0.001   0.055   0.001  -0.000  -0.001  -0.008   0.000   0.002   0.001
 -0.000   0.000  -0.000   0.001  -0.003  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.011  -0.000   0.001
  0.001  -0.011  -0.000   0.023   0.000  -0.031  -0.024  -0.000   0.033   0.001   0.000  -0.001   0.002  -0.000  -0.007   0.001
 -0.000   0.003   0.000  -0.000   0.004   0.001   0.000  -0.005  -0.001   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.006   0.001   0.021   0.006  -0.001  -0.023  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.007  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003  -0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.000  -0.019   0.000   0.031   0.017  -0.001  -0.025  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.000   0.001  -0.003  -0.001  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.013  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.002   0.005   0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.002  -0.003   0.002
 -0.001  -0.000   0.000  -0.013  -0.000   0.019   0.012  -0.000  -0.016  -0.000   0.000   0.000  -0.001  -0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.000   0.001   0.000  -0.016   0.000   0.005   0.011  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.639  -0.001   0.319  -0.014  -0.322  -0.348   0.015   0.351   0.010  -0.000  -0.010  -0.242  -0.006  -0.137  -0.010
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.319  -0.001   0.143  -0.003  -0.135  -0.157   0.004   0.154   0.004  -0.000  -0.004  -0.113  -0.002  -0.064  -0.004
 -0.000  -0.014   0.000  -0.003   0.007   0.004   0.004  -0.004  -0.005  -0.000   0.000   0.000  -0.002   0.044  -0.005  -0.037
 -0.001  -0.322   0.001  -0.135   0.004   0.151   0.154  -0.005  -0.170  -0.004   0.000   0.004   0.124   0.002   0.073   0.001
 -0.000  -0.348   0.001  -0.157   0.004   0.154   0.172  -0.005  -0.176  -0.005   0.000   0.005   0.123   0.003   0.070   0.005
  0.000   0.015  -0.000   0.004  -0.004  -0.005  -0.005   0.000   0.005   0.000   0.000  -0.000   0.002  -0.047   0.006   0.040
  0.001   0.351  -0.001   0.154  -0.005  -0.170  -0.176   0.005   0.191   0.005  -0.000  -0.006  -0.135  -0.002  -0.079  -0.001
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.242   0.002  -0.113  -0.002   0.124   0.123   0.002  -0.135  -0.004  -0.000   0.005   0.073   0.002   0.045   0.003
 -0.000  -0.006   0.000  -0.002   0.044   0.002   0.003  -0.047  -0.002  -0.000   0.002   0.000   0.002  -0.004   0.002   0.000
 -0.000  -0.137   0.001  -0.064  -0.005   0.073   0.070   0.006  -0.079  -0.002  -0.000   0.003   0.045   0.002   0.023   0.002
 -0.000  -0.010   0.000  -0.004  -0.037   0.001   0.005   0.040  -0.001  -0.000  -0.002   0.000   0.003   0.000   0.002  -0.003
  0.000   0.062  -0.000  -0.024  -0.001  -0.067   0.026   0.001   0.073  -0.001  -0.000  -0.003  -0.018  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.009  -0.008   0.000   0.009   0.000  -0.000  -0.000  -0.002  -0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004   0.000  -0.005  -0.004   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.004  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.001  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.003   0.000  -0.005  -0.000
  0.000  -0.000  -0.000   0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002   0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.000   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      0.0048: real time      0.0048
    FORNL :  cpu time      0.2849: real time      0.2855
    STRESS:  cpu time      2.9863: real time      2.9934
    FORCOR:  cpu time      0.4457: real time      0.4467
    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   960.89276   960.89276   960.89276
  Ewald    -225.38313 -1812.24447 -1802.86379   946.79765  1068.82301   798.91732
  Hartree 22861.61432 21377.78581 21364.06125   949.68639   989.19115   715.79818
  E(xc)   -4580.89948 -4580.96278 -4580.27390     0.30585    -0.22550     0.24783
  Local  -37985.33573-34920.45837-34921.74787 -1904.84056 -2053.21092 -1512.83316
  n-local   424.10096   429.97069   417.86507    -1.57342     9.97031     2.43944
  augment  3759.75924  3761.02662  3763.16897     2.40317    -0.55323     0.41542
  Kinetic 14785.17295 14783.70890 14798.83588     7.41688   -14.06220    -4.86951
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07812    -0.28085    -0.06162     0.19596    -0.06739     0.11552
  in kB      -0.05254    -0.18889    -0.04145     0.13179    -0.04533     0.07769
  external pressure =       -0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2382.20
      direct lattice vectors                 reciprocal lattice vectors
    13.704011741  0.063372041  0.033265602     0.072778551  0.041910078 -0.000422372
    -6.801635471 11.811754538  0.043511948    -0.000389360  0.084438911 -0.000459070
     0.039127598  0.079982048 14.678301610    -0.000163785 -0.000345290  0.068130091

  length of vectors
    13.704198642 13.630175481 14.678571670     0.083984228  0.084441057  0.068131163


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.595E+03 -.444E+03   0.106E+04 -.602E+03 0.444E+03   -.315E+01 0.624E+01 0.599E-01
   -.987E+02 0.194E+03 -.255E+03   0.101E+03 -.190E+03 0.255E+03   -.253E+01 -.478E+01 -.333E+00
   -.252E+03 0.178E+03 -.993E+02   0.257E+03 -.170E+03 0.102E+03   -.517E+01 -.818E+01 -.222E+01
   0.247E+03 -.164E+03 0.152E+03   -.252E+03 0.156E+03 -.154E+03   0.531E+01 0.814E+01 0.215E+01
   0.210E+03 -.144E+03 0.233E+03   -.213E+03 0.139E+03 -.234E+03   0.347E+01 0.570E+01 0.388E+00
   0.202E+03 -.162E+03 0.242E+03   -.205E+03 0.155E+03 -.241E+03   0.304E+01 0.759E+01 -.159E+01
   0.307E+03 -.892E+02 0.259E+03   -.310E+03 0.833E+02 -.257E+03   0.304E+01 0.590E+01 -.230E+01
   -.425E+02 -.311E+02 -.406E+03   0.441E+02 0.375E+02 0.407E+03   -.161E+01 -.644E+01 -.113E+01
   -.292E+03 0.165E+03 -.169E+03   0.295E+03 -.157E+03 0.167E+03   -.270E+01 -.778E+01 0.165E+01
   -.199E+03 -.129E+03 0.831E+02   0.198E+03 0.128E+03 -.823E+02   0.654E+00 0.154E+01 -.850E+00
   0.278E+03 -.460E+02 0.114E+03   -.277E+03 0.458E+02 -.113E+03   -.346E+00 0.115E+00 -.705E+00
   -.485E+02 0.115E+03 0.220E+02   0.455E+02 -.117E+03 -.246E+02   0.302E+01 0.240E+01 0.264E+01
   -.294E+03 0.351E+02 -.155E+03   0.294E+03 -.347E+02 0.154E+03   0.226E+00 -.315E+00 0.897E+00
   0.656E+02 -.189E+03 -.146E+03   -.617E+02 0.193E+03 0.150E+03   -.391E+01 -.349E+01 -.343E+01
   0.197E+03 0.124E+03 -.122E+03   -.196E+03 -.122E+03 0.121E+03   -.798E+00 -.147E+01 0.895E+00
   -.718E+02 0.284E+03 0.187E+03   0.659E+02 -.282E+03 -.190E+03   0.595E+01 -.218E+01 0.345E+01
   -.682E+01 -.278E+03 0.391E+03   0.969E+01 0.275E+03 -.387E+03   -.289E+01 0.310E+01 -.449E+01
   -.245E+03 -.147E+03 0.275E+03   0.247E+03 0.146E+03 -.267E+03   -.257E+01 0.456E+00 -.749E+01
   0.115E+02 0.345E+03 0.238E+03   -.133E+02 -.337E+03 -.240E+03   0.177E+01 -.841E+01 0.165E+01
   0.224E+02 -.361E+03 -.264E+03   -.210E+02 0.354E+03 0.264E+03   -.142E+01 0.703E+01 -.732E+00
   0.182E+03 0.138E+03 -.294E+03   -.185E+03 -.138E+03 0.287E+03   0.266E+01 -.859E+00 0.764E+01
   -.108E+02 -.276E+03 -.719E+02   0.169E+02 0.274E+03 0.749E+02   -.610E+01 0.217E+01 -.294E+01
   0.264E+03 0.228E+03 -.152E+03   -.268E+03 -.225E+03 0.143E+03   0.371E+01 -.309E+01 0.871E+01
   -.156E+02 -.104E+03 -.798E+02   0.159E+02 0.105E+03 0.802E+02   -.253E+00 -.591E+00 -.379E+00
   -.147E+02 -.126E+03 -.128E+03   0.148E+02 0.125E+03 0.132E+03   -.173E+00 0.173E+01 -.460E+01
   0.140E+03 0.411E+02 -.112E+03   -.144E+03 -.415E+02 0.109E+03   0.365E+01 0.464E+00 0.264E+01
   0.137E+03 0.410E+02 -.486E+02   -.139E+03 -.391E+02 0.449E+02   0.244E+01 -.198E+01 0.395E+01
   0.111E+03 -.119E+02 -.651E+02   -.109E+03 0.137E+02 0.626E+02   -.175E+01 -.185E+01 0.268E+01
   -.257E+00 -.144E+03 0.411E+01   0.176E+01 0.143E+03 -.491E+00   -.158E+01 0.131E+01 -.376E+01
   -.969E+02 0.702E+02 -.787E+02   0.964E+02 -.698E+02 0.785E+02   0.524E+00 -.436E+00 0.138E+00
   0.513E+02 0.153E+03 0.126E+03   -.526E+02 -.153E+03 -.130E+03   0.145E+01 -.583E+00 0.427E+01
   -.121E+03 -.379E+02 0.779E+02   0.123E+03 0.365E+02 -.741E+02   -.224E+01 0.147E+01 -.399E+01
   0.138E+02 0.130E+03 0.123E+03   -.142E+02 -.128E+03 -.128E+03   0.365E+00 -.160E+01 0.463E+01
   -.813E+01 0.852E+02 0.471E+02   0.808E+01 -.858E+02 -.474E+02   0.647E-01 0.565E+00 0.335E+00
   -.152E+03 -.376E+02 0.108E+03   0.155E+03 0.379E+02 -.106E+03   -.359E+01 -.419E+00 -.271E+01
   0.997E+02 -.813E+02 0.591E+02   -.990E+02 0.809E+02 -.588E+02   -.669E+00 0.386E+00 -.275E+00
   -.994E+02 0.114E+02 0.412E+02   0.976E+02 -.134E+02 -.383E+02   0.185E+01 0.208E+01 -.298E+01
   -.158E+03 0.119E+02 -.221E+03   0.161E+03 -.364E+02 0.235E+03   -.304E+01 0.246E+02 -.148E+02
   -.141E+03 0.905E+00 -.299E+03   0.142E+03 -.299E+02 0.314E+03   -.121E+01 0.291E+02 -.153E+02
   0.196E+03 -.139E+03 -.349E+03   -.189E+03 0.152E+03 0.374E+03   -.736E+01 -.132E+02 -.253E+02
   -.258E+03 -.219E+02 0.247E+03   0.279E+03 0.234E+02 -.254E+03   -.212E+02 -.149E+01 0.696E+01
   0.227E+03 -.420E+01 0.259E+03   -.233E+03 0.321E+02 -.267E+03   0.641E+01 -.280E+02 0.778E+01
   0.155E+03 -.121E+03 -.232E+03   -.145E+03 0.135E+03 0.253E+03   -.103E+02 -.146E+02 -.208E+02
   -.725E+02 -.162E+03 0.104E+03   0.997E+02 0.152E+03 -.106E+03   -.273E+02 0.100E+02 0.207E+01
   0.451E+02 -.205E+03 -.266E+03   -.244E+02 0.220E+03 0.288E+03   -.208E+02 -.154E+02 -.218E+02
   0.143E+03 -.299E+02 0.196E+03   -.146E+03 0.546E+02 -.211E+03   0.323E+01 -.248E+02 0.146E+02
   0.131E+03 -.249E+01 0.295E+03   -.132E+03 0.313E+02 -.311E+03   0.104E+01 -.290E+02 0.161E+02
   -.129E+03 0.481E+02 -.104E+03   0.135E+03 -.769E+02 0.114E+03   -.613E+01 0.289E+02 -.928E+01
   -.209E+03 0.231E+02 0.192E+03   0.228E+03 -.203E+02 -.194E+03   -.194E+02 -.278E+01 0.219E+01
   0.257E+03 -.540E+02 -.172E+03   -.277E+03 0.522E+02 0.171E+03   0.199E+02 0.183E+01 0.123E+01
   -.147E+03 0.139E+03 0.264E+03   0.137E+03 -.154E+03 -.284E+03   0.107E+02 0.151E+02 0.203E+02
   0.212E+03 0.372E+02 -.195E+03   -.233E+03 -.386E+02 0.202E+03   0.211E+02 0.140E+01 -.713E+01
   -.408E+02 0.197E+03 0.249E+03   0.199E+02 -.212E+03 -.271E+03   0.209E+02 0.153E+02 0.219E+02
   0.759E+02 0.132E+03 -.140E+03   -.103E+03 -.122E+03 0.142E+03   0.269E+02 -.103E+02 -.214E+01
   -.185E+03 0.141E+03 0.333E+03   0.178E+03 -.154E+03 -.359E+03   0.710E+01 0.123E+02 0.257E+02
   -.188E+03 -.288E+03 0.907E+02   0.180E+03 0.318E+03 -.840E+02   0.755E+01 -.307E+02 -.679E+01
   -.172E+03 -.298E+03 0.291E+02   0.164E+03 0.330E+03 -.231E+02   0.785E+01 -.326E+02 -.602E+01
   0.391E+03 -.549E+02 -.322E+02   -.418E+03 0.408E+02 0.461E+02   0.272E+02 0.141E+02 -.139E+02
   -.230E+03 0.309E+03 -.131E+03   0.242E+03 -.321E+03 0.142E+03   -.123E+02 0.121E+02 -.115E+02
   -.519E+02 -.346E+03 0.255E+03   0.368E+02 0.374E+03 -.256E+03   0.151E+02 -.280E+02 0.941E+00
   0.387E+03 -.192E+03 0.221E+02   -.415E+03 0.191E+03 -.708E+01   0.274E+02 0.436E+00 -.151E+02
   -.130E+03 0.166E+03 -.290E+03   0.139E+03 -.176E+03 0.302E+03   -.906E+01 0.985E+01 -.127E+02
   0.409E+03 -.189E+03 0.655E+02   -.440E+03 0.185E+03 -.562E+02   0.316E+02 0.415E+01 -.926E+01
   -.684E+02 0.294E+03 0.298E+02   0.897E+02 -.300E+03 -.143E+02   -.213E+02 0.626E+01 -.155E+02
   0.171E+03 -.314E+03 0.186E+03   -.183E+03 0.326E+03 -.198E+03   0.119E+02 -.121E+02 0.120E+02
   -.365E+03 0.212E+03 -.984E+02   0.397E+03 -.208E+03 0.895E+02   -.314E+02 -.368E+01 0.883E+01
   0.200E+03 -.245E+03 0.164E+03   -.209E+03 0.256E+03 -.176E+03   0.896E+01 -.110E+02 0.119E+02
   0.750E+02 -.293E+03 -.564E+02   -.960E+02 0.298E+03 0.417E+02   0.211E+02 -.505E+01 0.147E+02
   -.413E+03 0.527E+02 0.129E+02   0.440E+03 -.384E+02 -.261E+02   -.276E+02 -.144E+02 0.132E+02
   -.379E+03 0.202E+03 0.169E+02   0.406E+03 -.202E+03 -.332E+02   -.273E+02 -.455E-01 0.163E+02
   0.162E+03 0.331E+03 -.749E+02   -.147E+03 -.359E+03 0.735E+02   -.153E+02 0.281E+02 0.140E+01
   0.138E+03 0.270E+03 -.130E+03   -.130E+03 -.300E+03 0.124E+03   -.802E+01 0.305E+02 0.635E+01
   0.170E+03 0.309E+03 -.456E+02   -.162E+03 -.341E+03 0.403E+02   -.782E+01 0.328E+02 0.528E+01
   0.670E+02 -.139E+03 -.329E+03   -.455E+02 0.145E+03 0.353E+03   -.216E+02 -.583E+01 -.243E+02
   0.540E+02 -.233E+03 -.357E+03   -.309E+02 0.245E+03 0.377E+03   -.231E+02 -.118E+02 -.203E+02
   0.783E+02 0.108E+03 -.335E+03   -.896E+02 -.869E+02 0.353E+03   0.114E+02 -.211E+02 -.181E+02
   -.338E+02 0.259E+03 0.357E+03   0.992E+01 -.273E+03 -.382E+03   0.239E+02 0.137E+02 0.251E+02
   -.724E+02 -.149E+03 0.286E+03   0.867E+02 0.128E+03 -.299E+03   -.143E+02 0.215E+02 0.128E+02
   0.120E+03 0.145E+03 -.234E+03   -.134E+03 -.123E+03 0.249E+03   0.144E+02 -.223E+02 -.147E+02
   -.982E+02 0.888E+02 0.266E+03   0.772E+02 -.949E+02 -.291E+03   0.210E+02 0.607E+01 0.249E+02
   0.141E+03 0.117E+03 -.218E+03   -.161E+03 -.102E+03 0.230E+03   0.199E+02 -.149E+02 -.117E+02
   -.130E+03 -.113E+03 0.198E+03   0.150E+03 0.983E+02 -.211E+03   -.199E+02 0.151E+02 0.122E+02
   -.104E+03 -.106E+03 0.326E+03   0.116E+03 0.853E+02 -.344E+03   -.115E+02 0.209E+02 0.186E+02
   -.441E+01 -.294E+03 -.188E+03   0.279E+02 0.310E+03 0.212E+03   -.236E+02 -.156E+02 -.240E+02
   -.481E+02 0.244E+03 0.343E+03   0.247E+02 -.257E+03 -.364E+03   0.234E+02 0.123E+02 0.203E+02
   0.214E+03 -.935E+02 0.404E+03   -.226E+03 0.907E+02 -.426E+03   0.120E+02 0.283E+01 0.220E+02
   -.100E+03 0.859E+02 -.409E+03   0.110E+03 -.850E+02 0.425E+03   -.972E+01 -.869E+00 -.161E+02
   0.207E+03 -.690E+02 0.366E+03   -.218E+03 0.668E+02 -.384E+03   0.102E+02 0.219E+01 0.176E+02
   0.187E+03 -.298E+02 0.277E+03   -.183E+03 0.504E+02 -.299E+03   -.375E+01 -.206E+02 0.220E+02
   -.190E+03 0.160E+02 -.292E+03   0.185E+03 -.362E+02 0.314E+03   0.430E+01 0.202E+02 -.216E+02
   -.240E+03 0.102E+03 -.374E+03   0.252E+03 -.991E+02 0.397E+03   -.123E+02 -.247E+01 -.222E+02
   0.127E+03 -.245E+03 -.961E+02   -.131E+03 0.259E+03 0.758E+02   0.360E+01 -.136E+02 0.203E+02
   0.139E+03 -.295E+03 -.210E+03   -.145E+03 0.312E+03 0.203E+03   0.655E+01 -.170E+02 0.746E+01
   0.139E+03 0.284E+03 -.694E+02   -.140E+03 -.301E+03 0.435E+02   0.512E+00 0.167E+02 0.260E+02
   -.214E+03 -.196E+03 0.813E+02   0.231E+03 0.199E+03 -.885E+02   -.167E+02 -.256E+01 0.722E+01
   0.178E+03 0.348E+03 0.908E+01   -.184E+03 -.373E+03 -.330E+02   0.550E+01 0.250E+02 0.239E+02
   0.108E+03 0.267E+03 -.612E+02   -.108E+03 -.290E+03 0.385E+02   0.322E+00 0.228E+02 0.227E+02
   -.377E+03 0.622E+02 -.953E+02   0.402E+03 -.685E+02 0.769E+02   -.251E+02 0.636E+01 0.185E+02
   -.433E+03 0.501E+02 0.123E+03   0.451E+03 -.542E+02 -.130E+03   -.177E+02 0.415E+01 0.715E+01
   0.966E+02 -.340E+03 -.134E+03   -.962E+02 0.360E+03 0.126E+03   -.470E+00 -.208E+02 0.805E+01
   0.387E+03 -.646E+02 -.107E+03   -.405E+03 0.690E+02 0.114E+03   0.183E+02 -.445E+01 -.724E+01
   -.288E+02 0.369E+03 0.188E+03   0.281E+02 -.390E+03 -.181E+03   0.765E+00 0.215E+02 -.782E+01
   0.517E+03 -.196E+02 -.533E+02   -.541E+03 0.233E+02 0.609E+02   0.237E+02 -.369E+01 -.763E+01
   0.376E+03 -.655E+02 0.708E+02   -.401E+03 0.720E+02 -.522E+02   0.248E+02 -.649E+01 -.186E+02
   -.141E+03 0.234E+03 0.617E+02   0.144E+03 -.247E+03 -.412E+02   -.285E+01 0.135E+02 -.205E+02
   -.138E+03 0.296E+03 0.222E+03   0.145E+03 -.312E+03 -.215E+03   -.645E+01 0.161E+02 -.754E+01
   -.163E+03 -.363E+03 0.265E+01   0.169E+03 0.389E+03 0.211E+02   -.546E+01 -.262E+02 -.238E+02
   -.952E+02 -.275E+03 0.824E+01   0.955E+02 0.298E+03 0.149E+02   -.311E+00 -.227E+02 -.232E+02
   -.159E+03 -.273E+03 0.968E+02   0.159E+03 0.289E+03 -.705E+02   -.304E+00 -.157E+02 -.264E+02
 -----------------------------------------------------------------------------------------------
   -.830E+01 0.382E+01 -.481E+01   -.190E-11 0.239E-11 -.298E-12   0.827E+01 -.409E+01 0.531E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.50015      6.55874      9.85403        -0.019965      0.025615      0.012026
      1.55309      5.23000     11.35957        -0.013861     -0.023970     -0.004034
      8.42800      1.29561      6.44248         0.000106      0.000061      0.007058
     -1.49225     10.67783      8.28788         0.004559      0.008142     -0.004390
      5.38947      6.71491      3.33076         0.014508      0.023555      0.001145
     -2.99958      8.00661      8.17405        -0.004367      0.003614      0.000376
      3.74843      4.06933      3.39586         0.007963      0.016859      0.000118
      3.19297      7.88960     11.31083        -0.000399     -0.001178     -0.002843
      9.94126      3.95617      6.56886        -0.018955     -0.001777     -0.014025
     -3.63865     11.87117     13.19029        -0.003862     -0.007309     -0.001394
     -1.50509      2.76513     13.09038        -0.001538     -0.000371      0.002352
      5.37971      9.18644     13.22182         0.019200      0.007365      0.013195
      8.44138      9.18953      1.64941         0.002239     -0.005584      0.005676
      1.56545      2.76938      1.50130        -0.005230     -0.008318      0.001277
     10.57474      0.08414      1.54875         0.002413      0.001375      0.003870
     -1.49724      5.27867      8.22022         0.006497     -0.003350      0.003474
      3.14936      7.86716      8.25008        -0.012535      0.006565     -0.007771
      9.96524      3.91647      3.40918        -0.003559     -0.002393     -0.004809
      5.28467      1.31936      3.42163         0.000348     -0.003369     -0.005745
      1.65612     10.64056     11.28998        -0.005935      0.006580      0.008096
     -3.02737      8.03677     11.32236         0.003090      0.002351     -0.004154
      8.43538      6.68608      6.52407        -0.002988      0.000040      0.002757
      3.79863      4.10010      6.44096         0.002892      0.010282     -0.001247
     -1.50257      2.69477      1.60532        -0.017264      0.013918      0.022537
     -1.42765     10.73481     11.41236        -0.019371     -0.005150     -0.000929
     -1.46275      5.30441     11.42552        -0.005677      0.030051      0.029736
      5.36203      1.31654      6.51594        -0.018021      0.043956      0.024002
      5.38306      9.16120      1.66773        -0.007841      0.015145      0.024013
      5.39442      6.80253      6.42528        -0.007249     -0.007962      0.007455
     -3.68584     11.80388      1.58056        -0.015039     -0.015430     -0.003582
      1.54052      5.16886      8.27041         0.044913     -0.010642      0.002481
      1.57718     10.66373      8.21590        -0.007053      0.015963     -0.001334
      8.36643      1.22358      3.31344        -0.005399      0.010808     -0.001727
      8.43993      9.25911     13.12994         0.020095     -0.012556     -0.009947
      8.41068      6.65171      3.30378        -0.002116     -0.024781      0.004397
     10.63131      0.14926     13.15338         0.012821     -0.004041      0.004447
      1.55296      2.79216     13.04803         0.025390     -0.010370      0.004496
     11.71854      1.32930      1.93097        -0.008864     -0.017732      0.003603
     -1.87651      9.32564     11.72007         0.014969      0.024768     -0.008226
      0.03495      5.50468     11.88887         0.029324     -0.011231     -0.003478
     -1.80088      6.95091      8.01050         0.012751     -0.014509      0.009286
      1.92404      6.63536      8.10464        -0.007173      0.015255      0.010353
      6.86217      1.54709      6.86401         0.031716     -0.011159     -0.000622
      4.90904     10.88178     13.17639         0.005373      0.002036      0.016301
      6.78838      9.49574      2.14922        -0.001720     -0.007786      0.003119
     -4.78626     10.62784     12.81009         0.003357      0.018752     -0.008136
      8.82052      2.62823      2.99093        -0.006775     -0.027082     -0.003972
      5.02125      5.34264      6.61653         0.012005      0.035414      0.004219
      4.92948      2.97211      3.36713        -0.002057     -0.001524      0.000540
      2.01871      8.98203     11.24923         0.004639     -0.012921     -0.010439
      0.07889     10.41754      7.87425        -0.020051      0.002826     -0.002979
      8.74607      5.01522      6.73786         0.014143     -0.010897     -0.000291
      0.14434      2.45976     12.57263        -0.030461      0.003380     -0.009539
      2.04622      1.07956      1.55586        -0.005693      0.008626     -0.006336
      6.91879      6.46488      2.81857        -0.042686      0.009362      0.002559
     11.32640      3.77713      2.34316         0.023131     -0.019445     -0.018364
     -2.28812     11.77672     12.09535         0.002497     -0.003413     -0.001627
     -2.05370      4.17989     12.25697         0.006734     -0.020246      0.009185
     11.16787      4.20814      7.54301         0.038895      0.019600      0.028472
      4.33983      7.74402      6.99138        -0.015954      0.006489      0.029565
      4.84919      0.26213      7.52583         0.007454     -0.031927      0.015689
      4.30142      8.18133     12.40176        -0.031293      0.004919     -0.009254
      4.80343      8.02986      2.56197         0.002892     -0.029407      0.024194
      4.26493      0.30178      2.47778         0.023837      0.016901      0.021470
     -4.21665      7.75423      7.18678         0.009942     -0.000596      0.004521
      2.12938      3.92347     12.14505        -0.006512      0.028178     -0.017743
      2.61870      3.80122      2.31144         0.009915     -0.000162      0.001089
      2.68192     11.62168     12.26178        -0.002718     -0.020894     -0.009984
      9.00882      7.78564      2.48724        -0.000209      0.019690     -0.016153
      2.08784     11.69903      7.18722        -0.007626      0.010188     -0.013699
      2.57682      4.24322      7.66984        -0.042067      0.031013      0.021778
     -4.37605      8.18248     12.40126        -0.020827      0.019379      0.014432
      9.23016      0.17177      2.64793         0.011517     -0.014098     -0.005062
     -0.07120      2.83389      2.08926         0.024860     -0.000393      0.001907
      0.01693     10.94853     11.79768         0.037239      0.003365      0.004449
     -2.17632      6.58655     11.76499         0.024349     -0.033792     -0.016973
      0.16751      4.91172      7.71571        -0.056720     -0.006970     -0.007067
      2.33466      9.39522      7.97204         0.018597     -0.030061     -0.000575
      4.61294      2.58156      6.78592         0.030389     -0.056646     -0.017108
      7.01276      9.11462     12.62862        -0.038663     -0.002654     -0.005927
      4.46556     10.34183      1.87130         0.012053     -0.021816     -0.015723
      2.46871      1.61053     12.84164        -0.016474      0.014452      0.007934
      9.12571      5.37157      2.95566        -0.018838      0.025720      0.008228
      6.76483      7.10189      6.97010        -0.006812      0.008513      0.017602
      6.92665      0.99553      2.92568        -0.004879     -0.002991      0.000141
     -2.37604      9.50119      7.76618         0.016487      0.021697      0.008466
      2.48967      6.45524     11.66789         0.000875      0.014702      0.001018
      4.45666      5.50120      2.99263        -0.005736     -0.004456     -0.004789
     11.23118      1.46806     12.68152         0.011106      0.009297     -0.003562
     -4.30300     10.49063      2.04372         0.008688      0.009731     -0.000820
      9.32142      2.46046      6.97382        -0.013219     -0.026628     -0.003645
     -1.58475      2.96230      0.10499         0.003190     -0.008383     -0.039829
     -1.56463     11.00353      9.87187         0.007276      0.004684     -0.022020
     -1.46120      4.95026      9.96632         0.008680     -0.016836     -0.048836
      3.87052      7.78484      9.82159         0.015710     -0.009273      0.016485
      5.23044      0.76549      5.11865         0.007818     -0.021156     -0.040367
      5.37940      8.65755      0.24257         0.009838     -0.021150     -0.032068
     -3.13067     11.65341      0.15612         0.002712     -0.007346     -0.014467
     10.40423      3.82267      5.03572         0.001638     -0.008813      0.022665
      5.40970      7.12924      4.89410        -0.009654      0.003347     -0.027223
     -3.47469      8.14246      9.70012        -0.003881      0.003484     -0.009754
      1.52010      4.81774      9.79580        -0.012126     -0.000639      0.033951
      3.14058      4.18444      4.87869        -0.000753      0.011056     -0.027577
     10.07743      0.30310     14.57720        -0.004097      0.012283      0.009887
      8.50646      8.99154     14.63152        -0.006054      0.007404     -0.001273
      8.50067      0.97885      4.85787        -0.005793     -0.000661      0.017377
      1.70982     11.23460      9.60601        -0.005462      0.001209      0.004645
      1.55760      3.29499     14.47319        -0.007856      0.005995     -0.002662
      8.40525      6.98829      4.76696        -0.005700      0.008283     -0.004009
 -----------------------------------------------------------------------------------
    total drift:                               -0.034824     -0.265561      0.496140


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96611594 eV

  energy  without entropy=    -1008.96611594  energy(sigma->0) =    -1008.96611594
 
 d Force = 0.7250658E-04[ 0.996E-04, 0.454E-04]  d Energy = 0.8268649E-04-0.102E-04
 d Force = 0.8803666E-01[ 0.879E-01, 0.882E-01]  d Ewald  = 0.9179593E-01-0.376E-02


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


    POTLOK:  cpu time      2.5282: real time      2.5361


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


 stress matrix after NEB project (eV)
     -0.07812      0.19903      0.11552
      0.19596     -0.28085     -0.07050
      0.11635     -0.06739     -0.06162
  FORCES: max atom, RMS     0.066520    0.027410
  FORCE total and by dimension    0.286169    0.056720
  Stress total and by dimension    0.450755    0.280848


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


    WAVPRE:  cpu time      0.0201: real time      0.0203
    FEWALD:  cpu time      0.0020: real time      0.0020
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45221.85 KBytes
  max/ min on nodes  :       1538.25        989.70

    ORTHCH:  cpu time      0.1878: real time      0.1883
    POTLOK:  cpu time      2.4263: real time      2.4320
    EDDIAG:  cpu time      0.5750: real time      0.5764
     LOOP+:  cpu time     40.3583: real time     40.4602


--------------------------------------- Ionic step       15  -------------------------------------------




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


    TRIAL :  cpu time      3.2322: real time      3.2398
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2415: real time      3.2492

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.6574541E-05  (-0.9520424E-03)
 number of electron     771.0000091 magnetization       1.0000000
 augmentation part      164.3546555 magnetization       0.0526666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.88588396
  Ewald energy   TEWEN  =     -3840.25908183
  -Hartree energ DENC   =    -65603.23663158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39731159
  PAW double counting   =     84542.56654380   -91976.85830505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.73868297
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96612048 eV

  energy without entropy =    -1008.96612048  energy(sigma->0) =    -1008.96612048


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




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


    TRIAL :  cpu time      3.1859: real time      3.1934
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1873: real time      3.1950

 eigenvalue-minimisations  :  3100
 total energy-change (2. order) :-0.2600192E-04  (-0.2600148E-04)
 number of electron     771.0000091 magnetization       1.0000000
 augmentation part      164.3546555 magnetization       0.0526666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.88588396
  Ewald energy   TEWEN  =     -3840.25908183
  -Hartree energ DENC   =    -65603.23663158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39731159
  PAW double counting   =     84542.56654380   -91976.85830505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.73870898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96614648 eV

  energy without entropy =    -1008.96614648  energy(sigma->0) =    -1008.96614648


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




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


    TRIAL :  cpu time      2.3674: real time      2.3730
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.3683: real time      2.3744

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1734981E-05  (-0.1735525E-05)
 number of electron     771.0000091 magnetization       1.0000000
 augmentation part      164.3546555 magnetization       0.0526666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.88588396
  Ewald energy   TEWEN  =     -3840.25908183
  -Hartree energ DENC   =    -65603.23663158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39731159
  PAW double counting   =     84542.56654380   -91976.85830505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.73871071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96614822 eV

  energy without entropy =    -1008.96614822  energy(sigma->0) =    -1008.96614822


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




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


    TRIAL :  cpu time      1.9793: real time      1.9840
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.9808: real time      1.9857

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.2761371E-06  (-0.2745176E-06)
 number of electron     771.0000091 magnetization       1.0000000
 augmentation part      164.3546555 magnetization       0.0526666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.88588396
  Ewald energy   TEWEN  =     -3840.25908183
  -Hartree energ DENC   =    -65603.23663158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39731159
  PAW double counting   =     84542.56654380   -91976.85830505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.73871099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96614850 eV

  energy without entropy =    -1008.96614850  energy(sigma->0) =    -1008.96614850


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




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


    TRIAL :  cpu time      1.8524: real time      1.8567
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1699: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time      2.0232: real time      2.0286

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.1108565E-06  (-0.1107063E-06)
 number of electron     771.0000090 magnetization       1.0000000
 augmentation part      164.3540891 magnetization       0.0526762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.88588396
  Ewald energy   TEWEN  =     -3840.25908183
  -Hartree energ DENC   =    -65603.23663158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39731159
  PAW double counting   =     84542.56654380   -91976.85830505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.73871110
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96614861 eV

  energy without entropy =    -1008.96614861  energy(sigma->0) =    -1008.96614861


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5063: real time      0.5075
    SETDIJ:  cpu time      1.8070: real time      1.8113
    TRIAL :  cpu time      1.9851: real time      1.9901
    CORREC:  cpu time      3.4748: real time      3.4833
    CHARGE:  cpu time      0.1903: real time      0.1908
    --------------------------------------------
      LOOP:  cpu time      7.9647: real time      7.9843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2924907E-04  (-0.1983965E-05)
 number of electron     771.0000090 magnetization       1.0000000
 augmentation part      164.3539024 magnetization       0.0526606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.88588396
  Ewald energy   TEWEN  =     -3840.25908183
  -Hartree energ DENC   =    -65603.47258469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41106346
  PAW double counting   =     84541.67700806   -91975.94211985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.54318857
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96617786 eV

  energy without entropy =    -1008.96617786  energy(sigma->0) =    -1008.96617786


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5223: real time      0.5235
    SETDIJ:  cpu time      1.9739: real time      1.9785
    TRIAL :  cpu time      2.0150: real time      2.0201
    CORREC:  cpu time      3.4716: real time      3.4801
    EDDIAG:  cpu time      0.5629: real time      0.5642
    CHARGE:  cpu time      0.1607: real time      0.1611
    --------------------------------------------
      LOOP:  cpu time      8.7074: real time      8.7288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1688153E-05  (-0.2197184E-05)
 number of electron     771.0000090 magnetization       1.0000000
 augmentation part      164.3540485 magnetization       0.0526552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.88588396
  Ewald energy   TEWEN  =     -3840.25908183
  -Hartree energ DENC   =    -65603.42089348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.40877901
  PAW double counting   =     84541.65898263   -91975.90715634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.60953509
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96617954 eV

  energy without entropy =    -1008.96617954  energy(sigma->0) =    -1008.96617954


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


  average scaling for gradient   0.8743


 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 -85.8923       2 -53.9289       3 -54.2168       4 -54.2364       5 -53.7870
       6 -51.7289       7 -51.9425       8 -52.4272       9 -51.7257      10-106.0309
      11-105.9155      12-105.5088      13-105.8805      14-105.4024      15-106.0374
      16-104.8102      17-106.0258      18-105.3541      19-105.6756      20-105.8203
      21-105.3501      22-104.7955      23-105.6252      24 -84.9041      25 -85.5387
      26 -85.2303      27 -86.0669      28 -85.4314      29 -85.2450      30 -85.0388
      31 -85.2903      32 -86.1394      33 -85.5298      34 -84.9038      35 -85.1877
      36 -85.0824      37 -85.4369      38-125.3222      39-125.5242      40-126.2634
      41-123.5517      42-125.5548      43-126.8469      44-125.2915      45-125.5826
      46-125.3112      47-125.5263      48-125.3910      49-123.9600      50-124.2736
      51-126.8854      52-123.4994      53-125.5852      54-125.2622      55-126.2080
      56-125.0617      57-125.6046      58-125.3758      59-123.4808      60-125.4854
      61-126.7617      62-124.1347      63-126.2465      64-125.3454      65-123.4653
      66-126.2849      67-123.8145      68-125.4146      69-125.3452      70-126.7951
      71-125.4186      72-125.0552      73-125.6169      74-125.0621      75-125.5894
      76-125.3383      77-125.0876      78-126.0649      79-125.9216      80-125.0833
      81-125.6698      82-125.6568      83-125.3000      84-125.0553      85-125.5504
      86-125.1153      87-125.3157      88-125.0579      89-125.3174      90-125.2890
      91-125.1106      92-125.3203      93-126.6356      94-125.1983      95-124.8557
      96-125.9340      97-125.4774      98-125.3497      99-123.6853     100-126.2181
     101-123.6857     102-126.3123     103-123.7936     104-125.3722     105-125.2933
     106-126.6357     107-125.9800     108-125.4466     109-125.1355
 
 
 
 E-fermi :   1.7171     XC(G=0):  -6.4953     alpha+bet : -5.9033

 Fermi energy:         1.7170715673

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1823      1.00000
      2    -140.1677      1.00000
      3    -139.8735      1.00000
      4    -139.7334      1.00000
      5    -138.3621      1.00000
      6    -137.8776      1.00000
      7    -137.6621      1.00000
      8    -137.6599      1.00000
      9    -113.2785      1.00000
     10    -106.8616      1.00000
     11    -106.8552      1.00000
     12    -106.8508      1.00000
     13    -106.7381      1.00000
     14    -106.7050      1.00000
     15    -106.6445      1.00000
     16    -106.4990      1.00000
     17    -106.4497      1.00000
     18    -106.3324      1.00000
     19    -106.2248      1.00000
     20    -106.1772      1.00000
     21    -106.1734      1.00000
     22    -105.6342      1.00000
     23    -105.6193      1.00000
     24     -94.4354      1.00000
     25     -94.4171      1.00000
     26     -94.4157      1.00000
     27     -94.3985      1.00000
     28     -94.3511      1.00000
     29     -94.3351      1.00000
     30     -94.1136      1.00000
     31     -94.1037      1.00000
     32     -94.0602      1.00000
     33     -93.9728      1.00000
     34     -93.9618      1.00000
     35     -93.9145      1.00000
     36     -92.6035      1.00000
     37     -92.5780      1.00000
     38     -92.5552      1.00000
     39     -92.1267      1.00000
     40     -92.0834      1.00000
     41     -92.0689      1.00000
     42     -91.9233      1.00000
     43     -91.9201      1.00000
     44     -91.8602      1.00000
     45     -91.8580      1.00000
     46     -91.8500      1.00000
     47     -91.8481      1.00000
     48     -69.2514      1.00000
     49     -69.1789      1.00000
     50     -69.1275      1.00000
     51     -66.6032      1.00000
     52     -66.5967      1.00000
     53     -66.5952      1.00000
     54     -66.5891      1.00000
     55     -66.5844      1.00000
     56     -66.5832      1.00000
     57     -66.5798      1.00000
     58     -66.5744      1.00000
     59     -66.5582      1.00000
     60     -66.4796      1.00000
     61     -66.4716      1.00000
     62     -66.4513      1.00000
     63     -66.4469      1.00000
     64     -66.4365      1.00000
     65     -66.4173      1.00000
     66     -66.4004      1.00000
     67     -66.3734      1.00000
     68     -66.3453      1.00000
     69     -66.2549      1.00000
     70     -66.2296      1.00000
     71     -66.2007      1.00000
     72     -66.1980      1.00000
     73     -66.1903      1.00000
     74     -66.1429      1.00000
     75     -66.0886      1.00000
     76     -66.0682      1.00000
     77     -66.0270      1.00000
     78     -65.9818      1.00000
     79     -65.9626      1.00000
     80     -65.9332      1.00000
     81     -65.9302      1.00000
     82     -65.9170      1.00000
     83     -65.9116      1.00000
     84     -65.9072      1.00000
     85     -65.8730      1.00000
     86     -65.8684      1.00000
     87     -65.4050      1.00000
     88     -65.3913      1.00000
     89     -65.3653      1.00000
     90     -65.3470      1.00000
     91     -65.3166      1.00000
     92     -65.3038      1.00000
     93     -25.6816      1.00000
     94     -25.3647      1.00000
     95     -24.9694      1.00000
     96     -24.9609      1.00000
     97     -24.9427      1.00000
     98     -24.8926      1.00000
     99     -24.6913      1.00000
    100     -24.6411      1.00000
    101     -24.5484      1.00000
    102     -24.4909      1.00000
    103     -24.3423      1.00000
    104     -24.3149      1.00000
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    520       9.4539      0.00000
 Fermi energy:         1.7170715673

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1823      1.00000
      2    -140.1676      1.00000
      3    -139.8734      1.00000
      4    -139.7335      1.00000
      5    -138.3613      1.00000
      6    -137.8775      1.00000
      7    -137.6622      1.00000
      8    -137.6598      1.00000
      9    -113.1432      1.00000
     10    -106.8616      1.00000
     11    -106.8552      1.00000
     12    -106.8503      1.00000
     13    -106.7381      1.00000
     14    -106.7050      1.00000
     15    -106.6445      1.00000
     16    -106.4990      1.00000
     17    -106.4497      1.00000
     18    -106.3324      1.00000
     19    -106.2248      1.00000
     20    -106.1772      1.00000
     21    -106.1734      1.00000
     22    -105.6342      1.00000
     23    -105.6193      1.00000
     24     -94.4354      1.00000
     25     -94.4171      1.00000
     26     -94.4157      1.00000
     27     -94.3985      1.00000
     28     -94.3511      1.00000
     29     -94.3351      1.00000
     30     -94.1136      1.00000
     31     -94.1038      1.00000
     32     -94.0601      1.00000
     33     -93.9727      1.00000
     34     -93.9617      1.00000
     35     -93.9145      1.00000
     36     -92.6033      1.00000
     37     -92.5784      1.00000
     38     -92.5548      1.00000
     39     -92.1267      1.00000
     40     -92.0833      1.00000
     41     -92.0690      1.00000
     42     -91.9233      1.00000
     43     -91.9201      1.00000
     44     -91.8601      1.00000
     45     -91.8580      1.00000
     46     -91.8499      1.00000
     47     -91.8481      1.00000
     48     -69.0838      1.00000
     49     -69.0398      1.00000
     50     -68.9959      1.00000
     51     -66.6032      1.00000
     52     -66.5962      1.00000
     53     -66.5951      1.00000
     54     -66.5891      1.00000
     55     -66.5837      1.00000
     56     -66.5832      1.00000
     57     -66.5798      1.00000
     58     -66.5744      1.00000
     59     -66.5572      1.00000
     60     -66.4796      1.00000
     61     -66.4716      1.00000
     62     -66.4513      1.00000
     63     -66.4469      1.00000
     64     -66.4365      1.00000
     65     -66.4173      1.00000
     66     -66.4003      1.00000
     67     -66.3733      1.00000
     68     -66.3452      1.00000
     69     -66.2549      1.00000
     70     -66.2296      1.00000
     71     -66.2006      1.00000
     72     -66.1980      1.00000
     73     -66.1902      1.00000
     74     -66.1429      1.00000
     75     -66.0885      1.00000
     76     -66.0681      1.00000
     77     -66.0269      1.00000
     78     -65.9818      1.00000
     79     -65.9626      1.00000
     80     -65.9332      1.00000
     81     -65.9302      1.00000
     82     -65.9170      1.00000
     83     -65.9116      1.00000
     84     -65.9072      1.00000
     85     -65.8730      1.00000
     86     -65.8684      1.00000
     87     -65.4049      1.00000
     88     -65.3913      1.00000
     89     -65.3653      1.00000
     90     -65.3469      1.00000
     91     -65.3166      1.00000
     92     -65.3037      1.00000
     93     -25.6814      1.00000
     94     -25.3644      1.00000
     95     -24.9692      1.00000
     96     -24.9606      1.00000
     97     -24.9424      1.00000
     98     -24.8925      1.00000
     99     -24.6905      1.00000
    100     -24.6390      1.00000
    101     -24.5480      1.00000
    102     -24.4891      1.00000
    103     -24.3422      1.00000
    104     -24.3149      1.00000
    105     -24.2012      1.00000
    106     -24.1776      1.00000
    107     -23.9253      1.00000
    108     -23.3547      1.00000
    109     -23.3139      1.00000
    110     -23.1742      1.00000
    111     -23.1162      1.00000
    112     -22.9536      1.00000
    113     -22.8882      1.00000
    114     -22.8614      1.00000
    115     -22.7230      1.00000
    116     -22.6477      1.00000
    117     -22.5903      1.00000
    118     -22.5469      1.00000
    119     -22.5055      1.00000
    120     -22.4331      1.00000
    121     -22.3866      1.00000
    122     -22.3428      1.00000
    123     -22.2804      1.00000
    124     -22.2558      1.00000
    125     -22.2533      1.00000
    126     -22.2354      1.00000
    127     -22.2259      1.00000
    128     -22.1822      1.00000
    129     -22.1561      1.00000
    130     -22.1200      1.00000
    131     -22.0299      1.00000
    132     -21.9994      1.00000
    133     -21.9874      1.00000
    134     -21.9838      1.00000
    135     -21.9747      1.00000
    136     -21.9710      1.00000
    137     -21.9554      1.00000
    138     -21.9442      1.00000
    139     -21.9150      1.00000
    140     -21.9034      1.00000
    141     -21.8920      1.00000
    142     -21.8622      1.00000
    143     -21.8470      1.00000
    144     -21.8183      1.00000
    145     -21.8141      1.00000
    146     -21.7678      1.00000
    147     -21.7582      1.00000
    148     -21.7455      1.00000
    149     -21.7243      1.00000
    150     -21.6989      1.00000
    151     -21.6713      1.00000
    152     -21.6606      1.00000
    153     -21.2681      1.00000
    154     -20.7415      1.00000
    155     -20.6125      1.00000
    156     -20.5525      1.00000
    157     -20.4438      1.00000
    158     -20.3626      1.00000
    159     -20.0393      1.00000
    160     -19.9864      1.00000
    161     -19.8161      1.00000
    162     -19.7635      1.00000
    163     -19.7114      1.00000
    164     -19.5493      1.00000
    165     -14.1146      1.00000
    166     -13.2875      1.00000
    167     -13.2512      1.00000
    168     -13.1590      1.00000
    169     -13.0330      1.00000
    170     -12.6072      1.00000
    171     -12.1892      1.00000
    172     -12.1343      1.00000
    173     -12.0840      1.00000
    174     -12.0283      1.00000
    175     -11.8229      1.00000
    176     -11.8105      1.00000
    177     -11.7767      1.00000
    178     -11.5185      1.00000
    179     -11.3987      1.00000
    180     -10.8372      1.00000
    181     -10.8243      1.00000
    182     -10.7822      1.00000
    183     -10.7050      1.00000
    184     -10.4840      1.00000
    185     -10.3128      1.00000
    186     -10.2557      1.00000
    187     -10.2198      1.00000
    188     -10.1563      1.00000
    189     -10.0337      1.00000
    190      -9.9985      1.00000
    191      -9.9590      1.00000
    192      -9.8701      1.00000
    193      -9.7871      1.00000
    194      -9.7753      1.00000
    195      -9.7105      1.00000
    196      -9.5723      1.00000
    197      -9.5403      1.00000
    198      -9.5134      1.00000
    199      -9.4086      1.00000
    200      -9.3645      1.00000
    201      -9.3264      1.00000
    202      -9.2580      1.00000
    203      -9.1620      1.00000
    204      -9.1425      1.00000
    205      -9.0786      1.00000
    206      -9.0385      1.00000
    207      -9.0032      1.00000
    208      -8.9205      1.00000
    209      -8.9125      1.00000
    210      -8.8859      1.00000
    211      -8.8514      1.00000
    212      -8.8449      1.00000
    213      -8.8304      1.00000
    214      -8.7954      1.00000
    215      -8.7266      1.00000
    216      -8.6697      1.00000
    217      -8.5868      1.00000
    218      -8.5443      1.00000
    219      -8.5096      1.00000
    220      -8.4620      1.00000
    221      -8.4381      1.00000
    222      -8.4080      1.00000
    223      -8.2878      1.00000
    224      -8.2259      1.00000
    225      -7.9694      1.00000
    226      -7.9465      1.00000
    227      -7.6126      1.00000
    228      -7.5913      1.00000
    229      -7.4226      1.00000
    230      -7.3730      1.00000
    231      -7.3631      1.00000
    232      -7.3139      1.00000
    233      -7.1555      1.00000
    234      -7.1379      1.00000
    235      -7.0710      1.00000
    236      -7.0391      1.00000
    237      -7.0048      1.00000
    238      -6.9576      1.00000
    239      -6.8491      1.00000
    240      -6.8201      1.00000
    241      -6.7647      1.00000
    242      -6.7158      1.00000
    243      -6.6652      1.00000
    244      -6.6343      1.00000
    245      -6.6102      1.00000
    246      -6.5703      1.00000
    247      -6.5510      1.00000
    248      -6.5327      1.00000
    249      -6.5169      1.00000
    250      -6.4906      1.00000
    251      -6.4832      1.00000
    252      -6.4678      1.00000
    253      -6.4282      1.00000
    254      -6.4010      1.00000
    255      -6.3838      1.00000
    256      -6.3690      1.00000
    257      -6.3646      1.00000
    258      -6.3159      1.00000
    259      -6.2915      1.00000
    260      -6.2850      1.00000
    261      -6.2574      1.00000
    262      -6.1823      1.00000
    263      -6.1455      1.00000
    264      -6.1042      1.00000
    265      -6.0881      1.00000
    266      -5.9785      1.00000
    267      -5.9278      1.00000
    268      -5.8931      1.00000
    269      -5.8689      1.00000
    270      -5.8549      1.00000
    271      -5.8502      1.00000
    272      -5.8288      1.00000
    273      -5.8041      1.00000
    274      -5.7882      1.00000
    275      -5.7483      1.00000
    276      -5.7135      1.00000
    277      -5.7047      1.00000
    278      -5.5851      1.00000
    279      -5.5224      1.00000
    280      -5.4914      1.00000
    281      -5.4726      1.00000
    282      -5.4525      1.00000
    283      -5.4374      1.00000
    284      -5.4119      1.00000
    285      -5.4001      1.00000
    286      -5.3592      1.00000
    287      -5.3548      1.00000
    288      -5.3400      1.00000
    289      -5.3289      1.00000
    290      -5.2949      1.00000
    291      -5.2772      1.00000
    292      -5.2575      1.00000
    293      -5.2403      1.00000
    294      -5.1939      1.00000
    295      -5.1599      1.00000
    296      -5.1539      1.00000
    297      -5.1443      1.00000
    298      -5.1286      1.00000
    299      -5.1181      1.00000
    300      -5.1122      1.00000
    301      -5.1004      1.00000
    302      -5.0874      1.00000
    303      -5.0705      1.00000
    304      -5.0414      1.00000
    305      -5.0190      1.00000
    306      -5.0037      1.00000
    307      -4.9671      1.00000
    308      -4.9609      1.00000
    309      -4.9202      1.00000
    310      -4.8741      1.00000
    311      -4.8642      1.00000
    312      -4.7865      1.00000
    313      -4.7719      1.00000
    314      -4.7095      1.00000
    315      -4.6654      1.00000
    316      -4.6480      1.00000
    317      -4.6257      1.00000
    318      -4.5865      1.00000
    319      -4.5383      1.00000
    320      -4.5184      1.00000
    321      -4.5066      1.00000
    322      -4.4772      1.00000
    323      -4.3981      1.00000
    324      -4.3487      1.00000
    325      -4.3433      1.00000
    326      -4.3012      1.00000
    327      -4.2982      1.00000
    328      -4.2807      1.00000
    329      -4.2241      1.00000
    330      -4.2148      1.00000
    331      -4.1875      1.00000
    332      -4.1696      1.00000
    333      -4.1295      1.00000
    334      -4.1045      1.00000
    335      -4.0844      1.00000
    336      -4.0620      1.00000
    337      -4.0477      1.00000
    338      -4.0365      1.00000
    339      -4.0266      1.00000
    340      -4.0072      1.00000
    341      -4.0015      1.00000
    342      -3.9529      1.00000
    343      -3.9259      1.00000
    344      -3.9087      1.00000
    345      -3.8780      1.00000
    346      -3.8547      1.00000
    347      -3.8490      1.00000
    348      -3.8235      1.00000
    349      -3.8064      1.00000
    350      -3.7986      1.00000
    351      -3.7847      1.00000
    352      -3.7400      1.00000
    353      -3.6721      1.00000
    354      -3.6576      1.00000
    355      -3.6238      1.00000
    356      -3.5977      1.00000
    357      -3.5586      1.00000
    358      -3.5377      1.00000
    359      -3.5092      1.00000
    360      -3.4896      1.00000
    361      -3.4519      1.00000
    362      -3.4040      1.00000
    363      -3.3789      1.00000
    364      -3.3710      1.00000
    365      -3.3698      1.00000
    366      -3.3216      1.00000
    367      -3.3038      1.00000
    368      -3.2556      1.00000
    369      -3.2398      1.00000
    370      -3.1944      1.00000
    371      -3.0217      1.00000
    372      -2.9288      1.00000
    373      -2.8692      1.00000
    374      -2.7698      1.00000
    375      -2.6637      1.00000
    376      -2.6269      1.00000
    377      -2.5967      1.00000
    378      -2.5301      1.00000
    379      -2.2114      1.00000
    380      -2.1336      1.00000
    381       0.3424      1.00000
    382       0.3880      1.00000
    383       0.3970      1.00000
    384       0.4429      1.00000
    385       0.6441      1.00000
    386       2.7056      0.00000
    387       3.4491      0.00000
    388       4.0401      0.00000
    389       4.1446      0.00000
    390       4.5564      0.00000
    391       4.6366      0.00000
    392       4.7071      0.00000
    393       4.7512      0.00000
    394       4.8843      0.00000
    395       5.0963      0.00000
    396       5.1731      0.00000
    397       5.2567      0.00000
    398       5.2842      0.00000
    399       5.3354      0.00000
    400       5.4118      0.00000
    401       5.4805      0.00000
    402       5.4961      0.00000
    403       5.5650      0.00000
    404       5.5857      0.00000
    405       5.6302      0.00000
    406       5.6999      0.00000
    407       5.9492      0.00000
    408       6.0326      0.00000
    409       6.1045      0.00000
    410       6.1710      0.00000
    411       6.1841      0.00000
    412       6.2322      0.00000
    413       6.2790      0.00000
    414       6.3224      0.00000
    415       6.3713      0.00000
    416       6.4206      0.00000
    417       6.4740      0.00000
    418       6.4798      0.00000
    419       6.5427      0.00000
    420       6.5627      0.00000
    421       6.5915      0.00000
    422       6.6059      0.00000
    423       6.6684      0.00000
    424       6.7063      0.00000
    425       6.7594      0.00000
    426       6.7766      0.00000
    427       6.7984      0.00000
    428       6.8291      0.00000
    429       6.8382      0.00000
    430       6.8654      0.00000
    431       6.8943      0.00000
    432       6.9240      0.00000
    433       6.9290      0.00000
    434       6.9369      0.00000
    435       6.9646      0.00000
    436       6.9847      0.00000
    437       7.0052      0.00000
    438       7.0389      0.00000
    439       7.0717      0.00000
    440       7.0990      0.00000
    441       7.1346      0.00000
    442       7.1555      0.00000
    443       7.1934      0.00000
    444       7.2142      0.00000
    445       7.2754      0.00000
    446       7.2818      0.00000
    447       7.3075      0.00000
    448       7.3532      0.00000
    449       7.3563      0.00000
    450       7.3829      0.00000
    451       7.4086      0.00000
    452       7.4399      0.00000
    453       7.4905      0.00000
    454       7.5030      0.00000
    455       7.5225      0.00000
    456       7.5449      0.00000
    457       7.5897      0.00000
    458       7.6249      0.00000
    459       7.6325      0.00000
    460       7.6401      0.00000
    461       7.6661      0.00000
    462       7.7148      0.00000
    463       7.7237      0.00000
    464       7.7351      0.00000
    465       7.7851      0.00000
    466       7.7913      0.00000
    467       7.8344      0.00000
    468       7.8442      0.00000
    469       7.8577      0.00000
    470       7.9315      0.00000
    471       7.9455      0.00000
    472       7.9568      0.00000
    473       7.9980      0.00000
    474       8.0329      0.00000
    475       8.0616      0.00000
    476       8.0964      0.00000
    477       8.1043      0.00000
    478       8.1292      0.00000
    479       8.1517      0.00000
    480       8.2116      0.00000
    481       8.2494      0.00000
    482       8.2645      0.00000
    483       8.2673      0.00000
    484       8.2932      0.00000
    485       8.3547      0.00000
    486       8.3952      0.00000
    487       8.4046      0.00000
    488       8.4370      0.00000
    489       8.4809      0.00000
    490       8.5391      0.00000
    491       8.5590      0.00000
    492       8.5916      0.00000
    493       8.6054      0.00000
    494       8.6561      0.00000
    495       8.6658      0.00000
    496       8.7274      0.00000
    497       8.7396      0.00000
    498       8.7508      0.00000
    499       8.7708      0.00000
    500       8.8262      0.00000
    501       8.8346      0.00000
    502       8.8699      0.00000
    503       8.8858      0.00000
    504       8.8994      0.00000
    505       8.9204      0.00000
    506       8.9500      0.00000
    507       8.9869      0.00000
    508       9.0044      0.00000
    509       9.0319      0.00000
    510       9.1281      0.00000
    511       9.1472      0.00000
    512       9.2053      0.00000
    513       9.2395      0.00000
    514       9.2530      0.00000
    515       9.2659      0.00000
    516       9.2820      0.00000
    517       9.3335      0.00000
    518       9.3616      0.00000
    519       9.4138      0.00000
    520       9.4610      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
-79.954  15.922 -16.220  -0.014   0.013  -0.002  -0.013   0.011
 15.922   3.732  -6.565   0.009  -0.002  -0.006   0.009  -0.001
-16.220  -6.565  15.484  -0.011   0.003   0.008  -0.003   0.002
 -0.014   0.009  -0.011 -72.761  -0.012  -0.004 -63.445  -0.010
  0.013  -0.002   0.003  -0.012 -72.795  -0.009  -0.010 -63.474
 -0.002  -0.006   0.008  -0.004  -0.009 -72.769  -0.004  -0.007
 -0.013   0.009  -0.003 -63.445  -0.010  -0.004 -55.375  -0.008
  0.011  -0.001   0.002  -0.010 -63.474  -0.007  -0.008 -55.401
 -0.002  -0.006   0.005  -0.004  -0.007 -63.452  -0.004  -0.006
 -0.038  -0.013   0.048   8.857  -0.006  -0.001   5.243  -0.005
  0.004  -0.002   0.006  -0.006   8.851  -0.007  -0.005   5.245
  0.022   0.013  -0.029  -0.001  -0.007   8.856   0.007  -0.007
 -0.009  -0.001  -0.044   0.003   0.001  -0.020   0.000   0.001
 -0.013   0.002  -0.003   0.009  -0.019   0.001   0.008  -0.017
 -0.021  -0.000  -0.025   0.011   0.012   0.000   0.008   0.010
 -0.009   0.003  -0.004   0.001   0.005   0.008   0.001   0.005
 -0.004   0.001   0.012   0.019  -0.000   0.001   0.017  -0.000
 -0.020  -0.011   0.081  -0.017  -0.000   0.037  -0.014  -0.000
  0.011  -0.002   0.003  -0.006   0.016  -0.000  -0.005   0.017
  0.000  -0.007   0.049  -0.018  -0.007   0.014  -0.016  -0.006
  0.011  -0.002  -0.003  -0.000   0.000  -0.006  -0.000  -0.002
  0.010   0.002  -0.023  -0.011  -0.000  -0.007  -0.013  -0.000
  0.032   0.035  -0.013   0.032  -0.000  -0.051   0.031  -0.000
 -0.009   0.001  -0.002   0.003  -0.017  -0.000   0.002  -0.015
  0.013   0.022  -0.010   0.025   0.002  -0.028   0.024   0.001
 -0.011  -0.001  -0.001  -0.000   0.001   0.004  -0.000  -0.000
 -0.011  -0.009   0.002   0.009   0.000   0.017   0.007   0.001
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.005  -0.000
  0.000   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.008   0.001  -0.022  -0.002   0.000  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.001   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.010   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.012  -0.000   0.033   0.001  -0.021   0.026   0.001
 -0.001  -0.001   0.000   0.004   0.017   0.005   0.003   0.017
  0.004   0.006   0.001   0.001   0.006   0.017   0.004   0.005
 -0.002  -0.001   0.000  -0.002   0.023  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.003  -0.008   0.013   0.002
  0.001   0.001   0.000  -0.003  -0.001   0.000  -0.002  -0.002
 -0.001  -0.004  -0.002  -0.006  -0.001  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.923  15.883 -16.217  -0.000   0.013  -0.021   0.001   0.011
 15.883   3.754  -6.501   0.001  -0.001   0.005  -0.000  -0.001
-16.217  -6.501  15.864   0.028   0.002  -0.035   0.016   0.003
 -0.000   0.001   0.028 -72.660  -0.004   0.015 -63.361  -0.003
  0.013  -0.001   0.002  -0.004 -72.684  -0.002  -0.003 -63.390
 -0.021   0.005  -0.035   0.015  -0.002 -72.679   0.002  -0.002
  0.001  -0.000   0.016 -63.361  -0.003   0.002 -55.303  -0.003
  0.011  -0.001   0.003  -0.003 -63.390  -0.002  -0.003 -55.333
 -0.019   0.006  -0.020   0.002  -0.002 -63.372  -0.006  -0.002
  0.007   0.001  -0.034   8.876   0.000   0.110   5.263   0.000
  0.003  -0.003   0.010   0.000   8.947   0.001   0.000   5.344
 -0.030  -0.005   0.049   0.110   0.001   8.816   0.120   0.000
  0.008  -0.057   0.067  -0.013   0.000  -0.000  -0.009   0.000
 -0.004  -0.000   0.001   0.009  -0.021   0.000   0.008  -0.020
 -0.014  -0.031   0.037   0.002   0.011   0.013   0.003   0.010
 -0.002  -0.000   0.002   0.000   0.007   0.008   0.000   0.010
 -0.008   0.015  -0.017   0.024  -0.000  -0.003   0.024  -0.000
 -0.092   0.029   0.125   0.015   0.001  -0.000   0.013   0.000
  0.002  -0.000   0.000  -0.006   0.012   0.001  -0.005   0.009
 -0.039   0.015   0.074  -0.001  -0.006  -0.010  -0.001  -0.004
  0.002   0.000  -0.003   0.001   0.004  -0.007   0.000   0.006
  0.030  -0.008  -0.035  -0.013  -0.000   0.006  -0.010  -0.000
  0.168   0.071  -0.035  -0.041  -0.001   0.028  -0.039  -0.001
 -0.000   0.001   0.000   0.002   0.016  -0.001   0.001   0.017
  0.088   0.043  -0.023  -0.015  -0.001   0.022  -0.015  -0.003
 -0.001  -0.000  -0.000  -0.001  -0.033   0.004  -0.001  -0.034
 -0.047  -0.018   0.008  -0.014   0.001  -0.030  -0.016   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.000
  0.001   0.000  -0.002   0.000  -0.018  -0.000   0.000  -0.013
 -0.002  -0.001  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.001  -0.017   0.001   0.001  -0.012
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.014  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.001   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.023  -0.000
 -0.008   0.002  -0.008  -0.060  -0.002   0.084  -0.061  -0.002
 -0.001  -0.001  -0.000  -0.000   0.007   0.000  -0.000   0.019
  0.004  -0.002   0.003   0.044   0.003  -0.042   0.048   0.003
 -0.002  -0.002  -0.000  -0.002   0.016  -0.003  -0.002   0.023
 -0.010  -0.002  -0.006  -0.042   0.000   0.061  -0.044   0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.002   0.003  -0.002  -0.037   0.002   0.037  -0.049   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.121  -0.001   0.115   0.013  -0.016  -0.123  -0.014   0.017   0.005   0.000  -0.002   0.259   0.005   0.163  -0.004
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.115  -0.002   2.353  -0.009  -0.402  -0.392   0.010   0.429   0.012  -0.000  -0.011  -0.053   0.012  -0.036   0.003
 -0.000   0.013   0.000  -0.009   2.029   0.013   0.010  -0.048  -0.014  -0.000   0.003   0.000   0.013  -0.015   0.033   0.075
 -0.001  -0.016   0.002  -0.402   0.013   2.541   0.429  -0.014  -0.594  -0.011   0.000   0.016   0.111   0.005   0.073   0.003
 -0.000  -0.123   0.002  -0.392   0.010   0.429   0.439  -0.011  -0.458  -0.011   0.000   0.012   0.058  -0.013   0.040  -0.004
  0.000  -0.014  -0.000   0.010  -0.048  -0.014  -0.011   0.074   0.014   0.000  -0.002  -0.000  -0.014   0.016  -0.036  -0.082
  0.001   0.017  -0.002   0.429  -0.014  -0.594  -0.458   0.014   0.654   0.012  -0.000  -0.017  -0.121  -0.005  -0.079  -0.003
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.011   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.016   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002   0.000
  0.001   0.259  -0.000  -0.053   0.013   0.111   0.058  -0.014  -0.121  -0.002   0.000   0.003   1.912  -0.003  -0.053  -0.005
  0.000   0.005   0.000   0.012  -0.015   0.005  -0.013   0.016  -0.005   0.000  -0.001   0.000  -0.003   2.004  -0.000  -0.002
  0.000   0.163  -0.000  -0.036   0.033   0.073   0.040  -0.036  -0.079  -0.001   0.001   0.002  -0.053  -0.000   1.967  -0.005
 -0.000  -0.004   0.000   0.003   0.075   0.003  -0.004  -0.082  -0.003   0.000   0.003   0.000  -0.005  -0.002  -0.005   1.998
 -0.000  -0.065   0.000   0.036  -0.008  -0.024  -0.039   0.008   0.026   0.002  -0.000  -0.000   0.022  -0.000   0.012  -0.000
  0.001  -0.019  -0.000   0.041  -0.001  -0.051  -0.045   0.001   0.055   0.001  -0.000  -0.001  -0.008   0.000   0.002   0.001
 -0.000   0.000  -0.000   0.001  -0.003  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.011  -0.000   0.001
  0.001  -0.011  -0.000   0.023   0.000  -0.031  -0.024  -0.000   0.033   0.001   0.000  -0.001   0.002  -0.000  -0.007   0.001
 -0.000   0.003   0.000  -0.000   0.004   0.001   0.000  -0.005  -0.001   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.006   0.001   0.021   0.006  -0.001  -0.023  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.007  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003  -0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.000  -0.019   0.000   0.031   0.017  -0.001  -0.025  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.000   0.001  -0.003  -0.001  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.013  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.002   0.005   0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.002  -0.003   0.002
 -0.001  -0.000   0.000  -0.013  -0.000   0.019   0.012  -0.000  -0.016  -0.000   0.000   0.000  -0.001  -0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.000   0.001   0.000  -0.016   0.000   0.005   0.011  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.639  -0.001   0.319  -0.014  -0.322  -0.348   0.015   0.351   0.010  -0.000  -0.010  -0.242  -0.006  -0.136  -0.010
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.319  -0.001   0.143  -0.003  -0.136  -0.157   0.004   0.155   0.004  -0.000  -0.004  -0.113  -0.002  -0.064  -0.004
 -0.000  -0.014   0.000  -0.003   0.007   0.004   0.004  -0.004  -0.005  -0.000   0.000   0.000  -0.002   0.044  -0.005  -0.037
 -0.001  -0.322   0.001  -0.136   0.004   0.151   0.155  -0.005  -0.170  -0.004   0.000   0.004   0.124   0.002   0.073   0.001
 -0.000  -0.348   0.001  -0.157   0.004   0.155   0.172  -0.005  -0.176  -0.005   0.000   0.005   0.123   0.003   0.070   0.005
  0.000   0.015  -0.000   0.004  -0.004  -0.005  -0.005   0.000   0.005   0.000   0.000  -0.000   0.002  -0.047   0.006   0.040
  0.001   0.351  -0.001   0.155  -0.005  -0.170  -0.176   0.005   0.191   0.005  -0.000  -0.006  -0.135  -0.002  -0.079  -0.001
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.242   0.002  -0.113  -0.002   0.124   0.123   0.002  -0.135  -0.004  -0.000   0.005   0.073   0.002   0.045   0.003
 -0.000  -0.006   0.000  -0.002   0.044   0.002   0.003  -0.047  -0.002  -0.000   0.002   0.000   0.002  -0.004   0.001   0.000
 -0.000  -0.136   0.001  -0.064  -0.005   0.073   0.070   0.006  -0.079  -0.002  -0.000   0.003   0.045   0.001   0.023   0.002
 -0.000  -0.010   0.000  -0.004  -0.037   0.001   0.005   0.040  -0.001  -0.000  -0.002   0.000   0.003   0.000   0.002  -0.003
  0.000   0.062  -0.000  -0.024  -0.001  -0.067   0.026   0.001   0.073  -0.001  -0.000  -0.003  -0.018  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.009  -0.008   0.000   0.009   0.000  -0.000  -0.000  -0.002  -0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004   0.000  -0.005  -0.004   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.004  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.001  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.003   0.000  -0.005  -0.000
  0.000  -0.000  -0.000   0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002   0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.000   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      0.0081: real time      0.0081
    FORNL :  cpu time      0.2851: real time      0.2858
    STRESS:  cpu time      3.0865: real time      3.0937
    FORCOR:  cpu time      0.4350: real time      0.4360
    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   960.88588   960.88588   960.88588
  Ewald    -225.61107 -1811.99363 -1802.98981   946.17478  1069.39110   798.45455
  Hartree 22861.54836 21377.82422 21364.05856   949.40240   989.53904   715.54096
  E(xc)   -4580.89737 -4580.96290 -4580.27031     0.30714    -0.22621     0.24848
  Local  -37985.04143-34920.69297-34921.59309 -1903.97555 -2054.09599 -1512.14445
  n-local   424.04328   429.94236   417.79471    -1.60122     9.98234     2.42305
  augment  3759.72936  3760.99576  3763.13814     2.40243    -0.55376     0.41653
  Kinetic 14785.20026 14783.68398 14798.88141     7.43794   -14.08110    -4.86113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14272    -0.31729    -0.09450     0.14791    -0.04458     0.07799
  in kB      -0.09599    -0.21339    -0.06356     0.09948    -0.02998     0.05245
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2382.22
      direct lattice vectors                 reciprocal lattice vectors
    13.704049409  0.063410352  0.033315177     0.072778237  0.041910041 -0.000422656
    -6.801619058 11.811685666  0.043497644    -0.000389595  0.084439268 -0.000459123
     0.039180126  0.079991956 14.678428616    -0.000164028 -0.000345347  0.068129503

  length of vectors
    13.704236607 13.630107561 14.678698867     0.083983938  0.084441415  0.068130576


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.595E+03 -.444E+03   0.106E+04 -.601E+03 0.444E+03   -.313E+01 0.630E+01 0.208E-01
   -.987E+02 0.194E+03 -.255E+03   0.101E+03 -.190E+03 0.255E+03   -.253E+01 -.478E+01 -.333E+00
   -.252E+03 0.178E+03 -.993E+02   0.257E+03 -.170E+03 0.102E+03   -.517E+01 -.818E+01 -.222E+01
   0.247E+03 -.164E+03 0.152E+03   -.252E+03 0.156E+03 -.154E+03   0.531E+01 0.815E+01 0.215E+01
   0.210E+03 -.144E+03 0.234E+03   -.213E+03 0.139E+03 -.234E+03   0.347E+01 0.569E+01 0.386E+00
   0.202E+03 -.162E+03 0.242E+03   -.205E+03 0.155E+03 -.241E+03   0.303E+01 0.759E+01 -.158E+01
   0.307E+03 -.891E+02 0.259E+03   -.310E+03 0.832E+02 -.257E+03   0.303E+01 0.589E+01 -.230E+01
   -.425E+02 -.310E+02 -.406E+03   0.441E+02 0.375E+02 0.407E+03   -.161E+01 -.643E+01 -.113E+01
   -.292E+03 0.165E+03 -.169E+03   0.295E+03 -.157E+03 0.167E+03   -.270E+01 -.779E+01 0.165E+01
   -.199E+03 -.129E+03 0.831E+02   0.198E+03 0.128E+03 -.822E+02   0.654E+00 0.154E+01 -.851E+00
   0.278E+03 -.459E+02 0.114E+03   -.277E+03 0.458E+02 -.113E+03   -.347E+00 0.113E+00 -.705E+00
   -.485E+02 0.115E+03 0.220E+02   0.455E+02 -.117E+03 -.246E+02   0.302E+01 0.240E+01 0.264E+01
   -.294E+03 0.350E+02 -.155E+03   0.294E+03 -.347E+02 0.154E+03   0.228E+00 -.312E+00 0.895E+00
   0.656E+02 -.189E+03 -.146E+03   -.616E+02 0.193E+03 0.150E+03   -.392E+01 -.349E+01 -.343E+01
   0.197E+03 0.124E+03 -.122E+03   -.196E+03 -.122E+03 0.121E+03   -.794E+00 -.148E+01 0.895E+00
   -.718E+02 0.284E+03 0.186E+03   0.659E+02 -.282E+03 -.190E+03   0.595E+01 -.218E+01 0.346E+01
   -.685E+01 -.278E+03 0.391E+03   0.973E+01 0.275E+03 -.387E+03   -.288E+01 0.310E+01 -.448E+01
   -.245E+03 -.147E+03 0.275E+03   0.247E+03 0.146E+03 -.267E+03   -.257E+01 0.456E+00 -.748E+01
   0.115E+02 0.345E+03 0.238E+03   -.132E+02 -.337E+03 -.240E+03   0.178E+01 -.841E+01 0.164E+01
   0.224E+02 -.361E+03 -.264E+03   -.210E+02 0.354E+03 0.264E+03   -.142E+01 0.703E+01 -.733E+00
   0.182E+03 0.138E+03 -.294E+03   -.185E+03 -.138E+03 0.287E+03   0.266E+01 -.858E+00 0.763E+01
   -.109E+02 -.276E+03 -.719E+02   0.170E+02 0.274E+03 0.749E+02   -.610E+01 0.217E+01 -.294E+01
   0.264E+03 0.228E+03 -.152E+03   -.268E+03 -.225E+03 0.143E+03   0.371E+01 -.309E+01 0.871E+01
   -.157E+02 -.104E+03 -.798E+02   0.159E+02 0.105E+03 0.802E+02   -.247E+00 -.597E+00 -.385E+00
   -.147E+02 -.126E+03 -.128E+03   0.149E+02 0.125E+03 0.132E+03   -.167E+00 0.173E+01 -.460E+01
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 -----------------------------------------------------------------------------------------------
   -.831E+01 0.370E+01 -.463E+01   -.426E-12 0.909E-12 -.185E-12   0.833E+01 -.403E+01 0.531E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.50034      6.55893      9.85383        -0.035359     -0.046989      0.065867
      1.55317      5.23000     11.35969        -0.003704     -0.013988     -0.002246
      8.42811      1.29571      6.44260        -0.003765      0.004006      0.004991
     -1.49226     10.67770      8.28794         0.004570      0.009087     -0.003880
      5.38953      6.71492      3.33086         0.008743      0.008510     -0.001124
     -2.99955      8.00659      8.17410         0.005463      0.002211     -0.003149
      3.74845      4.06930      3.39589         0.014385      0.008391      0.002585
      3.19311      7.88956     11.31099        -0.006324     -0.003107     -0.003175
      9.94122      3.95621      6.56888        -0.017724     -0.003401     -0.002714
     -3.63855     11.87113     13.19040        -0.006986     -0.004697     -0.003587
     -1.50502      2.76517     13.09048        -0.006595     -0.005132      0.001829
      5.37978      9.18642     13.22196         0.013157      0.009078      0.007826
      8.44140      9.18951      1.64948         0.005252      0.000749      0.001619
      1.56547      2.76938      1.50132        -0.003240     -0.008510     -0.000629
     10.57476      0.08418      1.54881         0.007139     -0.001189      0.000715
     -1.49722      5.27862      8.22028         0.000869      0.010052     -0.001049
      3.14942      7.86715      8.25014        -0.007518     -0.003305     -0.003728
      9.96528      3.91651      3.40926        -0.005398     -0.000326     -0.010878
      5.28471      1.31939      3.42173         0.000691      0.008116     -0.010910
      1.65619     10.64059     11.29006        -0.005725     -0.006901      0.007995
     -3.02732      8.03673     11.32246         0.004207      0.000632      0.004099
      8.43543      6.68608      6.52414        -0.001934     -0.008989      0.000788
      3.79869      4.10003      6.44105         0.005908      0.006741      0.005511
     -1.50262      2.69484      1.60540        -0.011306      0.005605      0.012495
     -1.42766     10.73471     11.41256        -0.013754     -0.000556     -0.005326
     -1.46283      5.30447     11.42568        -0.000317      0.023518      0.024034
      5.36195      1.31674      6.51606        -0.008460      0.030100      0.018934
      5.38311      9.16136      1.66779        -0.006265      0.002287      0.018153
      5.39453      6.80241      6.42539        -0.008020     -0.002857     -0.001245
     -3.68589     11.80377      1.58060        -0.010589     -0.006753     -0.007041
      1.54075      5.16882      8.27041         0.031456     -0.004275      0.006234
      1.57726     10.66373      8.21606        -0.007541      0.011223     -0.005389
      8.36641      1.22366      3.31345         0.001215      0.008912     -0.000122
      8.44011      9.25899     13.13012         0.011957      0.000314     -0.011908
      8.41088      6.65162      3.30393        -0.008326     -0.016305     -0.004929
     10.63140      0.14925     13.15350         0.011151      0.000527      0.005193
      1.55308      2.79206     13.04824         0.019379     -0.002622     -0.005351
     11.71857      1.32927      1.93100        -0.002439      0.000314      0.004862
     -1.87645      9.32562     11.72017         0.003166      0.009991     -0.003314
      0.03503      5.50469     11.88899         0.006411     -0.005435     -0.001047
     -1.80086      6.95087      8.01054         0.005170     -0.000781      0.006732
      1.92413      6.63537      8.10471        -0.006201     -0.006044      0.004777
      6.86226      1.54709      6.86411         0.004686      0.002521     -0.003341
      4.90908     10.88174     13.17644         0.007317      0.005363      0.020066
      6.78846      9.49569      2.14925        -0.003185      0.001991     -0.001446
     -4.78618     10.62786     12.81024         0.003549      0.002529     -0.007436
      8.82055      2.62825      2.99104         0.001620     -0.006320     -0.008877
      5.02130      5.34268      6.61656         0.003949      0.000673      0.007395
      4.92950      2.97209      3.36715         0.002470      0.001887      0.006327
      2.01886      8.98193     11.24941        -0.013107      0.005760     -0.012279
      0.07892     10.41749      7.87433        -0.000781      0.003908      0.000480
      8.74618      5.01519      6.73798         0.000940     -0.004172     -0.006312
      0.14432      2.45973     12.57274        -0.003493      0.002536     -0.003412
      2.04625      1.07962      1.55592        -0.003405     -0.004825     -0.010315
      6.91879      6.46485      2.81856        -0.007231      0.005443      0.008216
     11.32647      3.77710      2.34321         0.007617     -0.008064     -0.009002
     -2.28804     11.77668     12.09546        -0.000953     -0.004144     -0.001482
     -2.05363      4.17981     12.25710        -0.002104      0.003735     -0.000022
     11.16800      4.20815      7.54319         0.007889      0.012509      0.003800
      4.33991      7.74407      6.99135        -0.012826     -0.006860      0.025511
      4.84922      0.26213      7.52597         0.002458     -0.004826     -0.002261
      4.30152      8.18121     12.40180        -0.015226      0.008962      0.003283
      4.80341      8.02978      2.56202         0.009468     -0.005854      0.008382
      4.26503      0.30178      2.47786         0.000931      0.011691      0.002788
     -4.21663      7.75422      7.18686         0.008201     -0.005019     -0.002222
      2.12945      3.92351     12.14513        -0.001104      0.009787     -0.005408
      2.61870      3.80125      2.31148         0.005399     -0.006906     -0.002033
      2.68192     11.62171     12.26189         0.007788     -0.018081     -0.002985
      9.00888      7.78569      2.48727         0.002181      0.003909     -0.006548
      2.08793     11.69898      7.18730        -0.008903      0.003869     -0.000138
      2.57682      4.24323      7.66996        -0.012235      0.016616      0.003547
     -4.37604      8.18248     12.40138        -0.002548      0.008195      0.006076
      9.23022      0.17178      2.64796         0.007039     -0.002771     -0.004707
     -0.07114      2.83388      2.08927         0.003513     -0.000761     -0.000285
      0.01704     10.94850     11.79779         0.013185      0.000030      0.002661
     -2.17625      6.58649     11.76511         0.006999     -0.014240     -0.011238
      0.16743      4.91171      7.71577        -0.012337     -0.004154     -0.008537
      2.33479      9.39507      7.97211        -0.001858      0.004547      0.002628
      4.61301      2.58153      6.78603         0.015063     -0.026350     -0.014125
      7.01279      9.11461     12.62876        -0.011789     -0.002432     -0.002566
      4.46561     10.34175      1.87141         0.013951     -0.007874     -0.020102
      2.46876      1.61058     12.84173        -0.009209      0.005799      0.007882
      9.12573      5.37160      2.95571        -0.005456      0.011243      0.008178
      6.76493      7.10189      6.97016        -0.000068     -0.002293      0.007910
      6.92671      0.99553      2.92577        -0.002190      0.005067     -0.007615
     -2.37597      9.50114      7.76626         0.003161      0.009354      0.001244
      2.48981      6.45531     11.66801        -0.001626     -0.005449      0.000685
      4.45663      5.50108      2.99267         0.002710      0.001274     -0.001312
     11.23124      1.46811     12.68168         0.006878      0.002409     -0.002687
     -4.30296     10.49060      2.04372         0.001108      0.005231     -0.004045
      9.32145      2.46047      6.97390        -0.006475     -0.007702     -0.001813
     -1.58475      2.96232      0.10491         0.000692     -0.008383     -0.006610
     -1.56459     11.00350      9.87192         0.003899      0.001217     -0.001342
     -1.46115      4.95024      9.96631        -0.001317     -0.005032     -0.010233
      3.87053      7.78488      9.82179         0.021189     -0.023473      0.004540
      5.23045      0.76548      5.11863         0.004380      0.000529     -0.006232
      5.37937      8.65754      0.24250         0.015556     -0.006382     -0.007473
     -3.13061     11.65339      0.15608        -0.007880     -0.007759     -0.006457
     10.40429      3.82272      5.03584        -0.004853     -0.004964      0.001805
      5.40977      7.12926      4.89413        -0.003979     -0.006690     -0.008557
     -3.47462      8.14240      9.70023        -0.001936      0.003943     -0.002371
      1.52015      4.81773      9.79593         0.000910     -0.000098      0.006664
      3.14060      4.18440      4.87874         0.005517      0.004753     -0.004109
     10.07749      0.30309     14.57741         0.001547      0.011762      0.002497
      8.50655      8.99149     14.63170        -0.000207      0.010581     -0.004969
      8.50075      0.97881      4.85798        -0.005569      0.012975      0.000161
      1.70992     11.23454      9.60618        -0.007424     -0.000150     -0.015923
      1.55770      3.29498     14.47334        -0.006907      0.000404     -0.006989
      8.40530      6.98827      4.76704         0.001615      0.000828     -0.009412
 -----------------------------------------------------------------------------------
    total drift:                                0.017507     -0.326936      0.680416


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96617954 eV

  energy  without entropy=    -1008.96617954  energy(sigma->0) =    -1008.96617954
 
 d Force = 0.4109615E-04[-0.301E-04, 0.112E-03]  d Energy = 0.6360245E-04-0.225E-04
 d Force = 0.9891236E-01[ 0.988E-01, 0.991E-01]  d Ewald  = 0.1031392E+00-0.423E-02


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


    POTLOK:  cpu time      2.4198: real time      2.4255


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


 stress matrix after NEB project (eV)
     -0.14272      0.15098      0.07799
      0.14791     -0.31729     -0.04768
      0.07882     -0.04458     -0.09450
  FORCES: max atom, RMS     0.088299    0.016355
  FORCE total and by dimension    0.170750    0.065867
  Stress total and by dimension    0.437264    0.317288


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


    WAVPRE:  cpu time      0.0210: real time      0.0212
    FEWALD:  cpu time      0.0020: real time      0.0020
    GENKIN:  cpu time      0.0029: real time      0.0029

 real space projection operators:
  total allocation   :      45221.93 KBytes
  max/ min on nodes  :       1538.42        989.70

    ORTHCH:  cpu time      0.1832: real time      0.1837
    POTLOK:  cpu time      2.4283: real time      2.4341
    EDDIAG:  cpu time      0.5433: real time      0.5446
     LOOP+:  cpu time     40.8312: real time     40.9310


--------------------------------------- Ionic step       16  -------------------------------------------




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


    TRIAL :  cpu time      2.8922: real time      2.8990
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8999: real time      2.9067

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) :-0.2257375E-04  (-0.4749213E-04)
 number of electron     771.0000090 magnetization       1.0000000
 augmentation part      164.3540485 magnetization       0.0526552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.88725718
  Ewald energy   TEWEN  =     -3840.23849756
  -Hartree energ DENC   =    -65603.47605131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41133400
  PAW double counting   =     84541.72257592   -91975.98715877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.56250148
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96620043 eV

  energy without entropy =    -1008.96620043  energy(sigma->0) =    -1008.96620043


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




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


    TRIAL :  cpu time      2.2499: real time      2.2552
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.2511: real time      2.2566

 eigenvalue-minimisations  :  1980
 total energy-change (2. order) :-0.1110457E-05  (-0.1110614E-05)
 number of electron     771.0000090 magnetization       1.0000000
 augmentation part      164.3540485 magnetization       0.0526552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.88725718
  Ewald energy   TEWEN  =     -3840.23849756
  -Hartree energ DENC   =    -65603.47605131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41133400
  PAW double counting   =     84541.72257592   -91975.98715877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.56250259
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96620154 eV

  energy without entropy =    -1008.96620154  energy(sigma->0) =    -1008.96620154


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




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


    TRIAL :  cpu time      1.6878: real time      1.6918
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6894: real time      1.6934

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.1731969E-06  (-0.1729812E-06)
 number of electron     771.0000090 magnetization       1.0000000
 augmentation part      164.3540485 magnetization       0.0526552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.88725718
  Ewald energy   TEWEN  =     -3840.23849756
  -Hartree energ DENC   =    -65603.47605131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41133400
  PAW double counting   =     84541.72257592   -91975.98715877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.56250276
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96620171 eV

  energy without entropy =    -1008.96620171  energy(sigma->0) =    -1008.96620171


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




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


    TRIAL :  cpu time      1.6174: real time      1.6212
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6183: real time      1.6226

 eigenvalue-minimisations  :  1090
 total energy-change (2. order) :-0.7344352E-07  (-0.7259871E-07)
 number of electron     771.0000090 magnetization       1.0000000
 augmentation part      164.3540485 magnetization       0.0526552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.88725718
  Ewald energy   TEWEN  =     -3840.23849756
  -Hartree energ DENC   =    -65603.47605131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41133400
  PAW double counting   =     84541.72257592   -91975.98715877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.56250284
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96620179 eV

  energy without entropy =    -1008.96620179  energy(sigma->0) =    -1008.96620179


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    TRIAL :  cpu time      1.7419: real time      1.7460
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1674: real time      0.1678
    --------------------------------------------
      LOOP:  cpu time      1.9103: real time      1.9152

 eigenvalue-minimisations  :  1090
 total energy-change (2. order) :-0.4423782E-07  (-0.4420899E-07)
 number of electron     771.0000090 magnetization       1.0000000
 augmentation part      164.3536404 magnetization       0.0527050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.88725718
  Ewald energy   TEWEN  =     -3840.23849756
  -Hartree energ DENC   =    -65603.47605131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41133400
  PAW double counting   =     84541.72257592   -91975.98715877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.56250288
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96620183 eV

  energy without entropy =    -1008.96620183  energy(sigma->0) =    -1008.96620183


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4749: real time      0.4760
    SETDIJ:  cpu time      1.8276: real time      1.8319
    TRIAL :  cpu time      1.9443: real time      1.9492
    CORREC:  cpu time      3.4300: real time      3.4384
    CHARGE:  cpu time      0.1633: real time      0.1637
    --------------------------------------------
      LOOP:  cpu time      7.8410: real time      7.8605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5900225E-04  (-0.2926355E-05)
 number of electron     771.0000090 magnetization       1.0000000
 augmentation part      164.3540772 magnetization       0.0527193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.88725718
  Ewald energy   TEWEN  =     -3840.23849756
  -Hartree energ DENC   =    -65603.23619743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39931549
  PAW double counting   =     84541.97616424   -91976.23598755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.79503880
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96614283 eV

  energy without entropy =    -1008.96614283  energy(sigma->0) =    -1008.96614283


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4809: real time      0.4820
    SETDIJ:  cpu time      1.8919: real time      1.8964
    TRIAL :  cpu time      2.0659: real time      2.0711
    CORREC:  cpu time      2.8516: real time      2.8583
    CHARGE:  cpu time      0.1603: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time      7.4514: real time      7.4698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3080509E-05  ( 0.2317011E-04)
 number of electron     771.0000090 magnetization       1.0000000
 augmentation part      164.3540454 magnetization       0.0527322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.88725718
  Ewald energy   TEWEN  =     -3840.23849756
  -Hartree energ DENC   =    -65603.32614647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.40291074
  PAW double counting   =     84542.05087068   -91976.35015254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.66922954
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96614591 eV

  energy without entropy =    -1008.96614591  energy(sigma->0) =    -1008.96614591


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5343: real time      0.5356
    SETDIJ:  cpu time      1.9110: real time      1.9155
    TRIAL :  cpu time      2.1267: real time      2.1320
    CORREC:  cpu time      3.4016: real time      3.4099
    CHARGE:  cpu time      0.1543: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      8.1289: real time      8.1490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1534130E-04  (-0.4040227E-05)
 number of electron     771.0000090 magnetization       1.0000000
 augmentation part      164.3533773 magnetization       0.0526898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.88725718
  Ewald energy   TEWEN  =     -3840.23849756
  -Hartree energ DENC   =    -65603.34572508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.40415198
  PAW double counting   =     84541.95557711   -91976.23968336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.66608313
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96616125 eV

  energy without entropy =    -1008.96616125  energy(sigma->0) =    -1008.96616125


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4707: real time      0.4718
    SETDIJ:  cpu time      1.9034: real time      1.9079
    TRIAL :  cpu time      1.9077: real time      1.9125
    CORREC:  cpu time      3.3229: real time      3.3310
    EDDIAG:  cpu time      0.5170: real time      0.5182
    CHARGE:  cpu time      0.1549: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      8.2777: real time      8.2978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2771398E-05  (-0.6407041E-05)
 number of electron     771.0000090 magnetization       1.0000000
 augmentation part      164.3539977 magnetization       0.0527016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.88725718
  Ewald energy   TEWEN  =     -3840.23849756
  -Hartree energ DENC   =    -65603.22266191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39969587
  PAW double counting   =     84541.74580319   -91975.95486636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.85973605
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96616402 eV

  energy without entropy =    -1008.96616402  energy(sigma->0) =    -1008.96616402


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


  average scaling for gradient   0.7494


 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 -85.8694       2 -53.9292       3 -54.2161       4 -54.2355       5 -53.7864
       6 -51.7288       7 -51.9428       8 -52.4276       9 -51.7258      10-106.0314
      11-105.9152      12-105.5083      13-105.8805      14-105.4023      15-106.0375
      16-104.8096      17-106.0246      18-105.3545      19-105.6748      20-105.8198
      21-105.3507      22-104.7950      23-105.6266      24 -84.9047      25 -85.5389
      26 -85.2311      27 -86.0679      28 -85.4318      29 -85.2442      30 -85.0392
      31 -85.2911      32 -86.1402      33 -85.5294      34 -84.9040      35 -85.1882
      36 -85.0826      37 -85.4378      38-125.3231      39-125.5264      40-126.2647
      41-123.5550      42-125.5546      43-126.8479      44-125.2933      45-125.5832
      46-125.3121      47-125.5288      48-125.3942      49-123.9632      50-124.2776
      51-126.8850      52-123.5033      53-125.5843      54-125.2642      55-126.2081
      56-125.0630      57-125.6051      58-125.3763      59-123.4782      60-125.4843
      61-126.7623      62-124.1347      63-126.2463      64-125.3434      65-123.4637
      66-126.2866      67-123.8141      68-125.4126      69-125.3464      70-126.7944
      71-125.4208      72-125.0566      73-125.6168      74-125.0619      75-125.5886
      76-125.3410      77-125.0858      78-126.0638      79-125.9254      80-125.0822
      81-125.6706      82-125.6587      83-125.3018      84-125.0551      85-125.5494
      86-125.1172      87-125.3172      88-125.0588      89-125.3179      90-125.2893
      91-125.1126      92-125.3192      93-126.6350      94-125.1952      95-124.8538
      96-125.9298      97-125.4745      98-125.3485      99-123.6835     100-126.2171
     101-123.6842     102-126.3128     103-123.7931     104-125.3713     105-125.2928
     106-126.6340     107-125.9774     108-125.4453     109-125.1331
 
 
 
 E-fermi :   1.7171     XC(G=0):  -6.4953     alpha+bet : -5.9033

 Fermi energy:         1.7170579901

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1813      1.00000
      2    -140.1669      1.00000
      3    -139.8738      1.00000
      4    -139.7328      1.00000
      5    -138.3626      1.00000
      6    -137.8779      1.00000
      7    -137.6620      1.00000
      8    -137.6600      1.00000
      9    -113.2533      1.00000
     10    -106.8616      1.00000
     11    -106.8557      1.00000
     12    -106.8496      1.00000
     13    -106.7379      1.00000
     14    -106.7050      1.00000
     15    -106.6440      1.00000
     16    -106.4983      1.00000
     17    -106.4511      1.00000
     18    -106.3320      1.00000
     19    -106.2247      1.00000
     20    -106.1776      1.00000
     21    -106.1740      1.00000
     22    -105.6335      1.00000
     23    -105.6189      1.00000
     24     -94.4345      1.00000
     25     -94.4163      1.00000
     26     -94.4147      1.00000
     27     -94.3977      1.00000
     28     -94.3502      1.00000
     29     -94.3344      1.00000
     30     -94.1139      1.00000
     31     -94.1039      1.00000
     32     -94.0605      1.00000
     33     -93.9721      1.00000
     34     -93.9612      1.00000
     35     -93.9138      1.00000
     36     -92.6039      1.00000
     37     -92.5785      1.00000
     38     -92.5556      1.00000
     39     -92.1270      1.00000
     40     -92.0837      1.00000
     41     -92.0692      1.00000
     42     -91.9233      1.00000
     43     -91.9202      1.00000
     44     -91.8601      1.00000
     45     -91.8581      1.00000
     46     -91.8499      1.00000
     47     -91.8481      1.00000
     48     -69.2276      1.00000
     49     -69.1548      1.00000
     50     -69.1034      1.00000
     51     -66.6032      1.00000
     52     -66.5956      1.00000
     53     -66.5955      1.00000
     54     -66.5891      1.00000
     55     -66.5837      1.00000
     56     -66.5831      1.00000
     57     -66.5799      1.00000
     58     -66.5748      1.00000
     59     -66.5570      1.00000
     60     -66.4794      1.00000
     61     -66.4713      1.00000
     62     -66.4511      1.00000
     63     -66.4469      1.00000
     64     -66.4365      1.00000
     65     -66.4173      1.00000
     66     -66.3999      1.00000
     67     -66.3729      1.00000
     68     -66.3448      1.00000
     69     -66.2541      1.00000
     70     -66.2288      1.00000
     71     -66.2021      1.00000
     72     -66.1973      1.00000
     73     -66.1917      1.00000
     74     -66.1443      1.00000
     75     -66.0881      1.00000
     76     -66.0677      1.00000
     77     -66.0265      1.00000
     78     -65.9817      1.00000
     79     -65.9626      1.00000
     80     -65.9337      1.00000
     81     -65.9308      1.00000
     82     -65.9169      1.00000
     83     -65.9121      1.00000
     84     -65.9078      1.00000
     85     -65.8734      1.00000
     86     -65.8690      1.00000
     87     -65.4042      1.00000
     88     -65.3908      1.00000
     89     -65.3646      1.00000
     90     -65.3466      1.00000
     91     -65.3159      1.00000
     92     -65.3033      1.00000
     93     -25.6818      1.00000
     94     -25.3650      1.00000
     95     -24.9700      1.00000
     96     -24.9609      1.00000
     97     -24.9428      1.00000
     98     -24.8926      1.00000
     99     -24.6918      1.00000
    100     -24.6411      1.00000
    101     -24.5490      1.00000
    102     -24.4910      1.00000
    103     -24.3423      1.00000
    104     -24.3150      1.00000
    105     -24.2017      1.00000
    106     -24.1781      1.00000
    107     -23.9256      1.00000
    108     -23.3550      1.00000
    109     -23.3143      1.00000
    110     -23.1757      1.00000
    111     -23.1173      1.00000
    112     -22.9541      1.00000
    113     -22.8881      1.00000
    114     -22.8615      1.00000
    115     -22.7231      1.00000
    116     -22.6480      1.00000
    117     -22.5916      1.00000
    118     -22.5480      1.00000
    119     -22.5069      1.00000
    120     -22.4349      1.00000
    121     -22.3869      1.00000
    122     -22.3430      1.00000
    123     -22.2907      1.00000
    124     -22.2589      1.00000
    125     -22.2533      1.00000
    126     -22.2370      1.00000
    127     -22.2261      1.00000
    128     -22.1822      1.00000
    129     -22.1563      1.00000
    130     -22.1243      1.00000
    131     -22.0310      1.00000
    132     -22.0004      1.00000
    133     -21.9883      1.00000
    134     -21.9847      1.00000
    135     -21.9756      1.00000
    136     -21.9752      1.00000
    137     -21.9565      1.00000
    138     -21.9441      1.00000
    139     -21.9149      1.00000
    140     -21.9060      1.00000
    141     -21.8925      1.00000
    142     -21.8631      1.00000
    143     -21.8475      1.00000
    144     -21.8184      1.00000
    145     -21.8149      1.00000
    146     -21.7685      1.00000
    147     -21.7620      1.00000
    148     -21.7461      1.00000
    149     -21.7252      1.00000
    150     -21.6995      1.00000
    151     -21.6722      1.00000
    152     -21.6610      1.00000
    153     -21.3213      1.00000
    154     -20.7423      1.00000
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    520       9.4539      0.00000
 Fermi energy:         1.7170579901

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1813      1.00000
      2    -140.1668      1.00000
      3    -139.8736      1.00000
      4    -139.7328      1.00000
      5    -138.3617      1.00000
      6    -137.8779      1.00000
      7    -137.6621      1.00000
      8    -137.6599      1.00000
      9    -113.1178      1.00000
     10    -106.8616      1.00000
     11    -106.8557      1.00000
     12    -106.8491      1.00000
     13    -106.7379      1.00000
     14    -106.7050      1.00000
     15    -106.6440      1.00000
     16    -106.4983      1.00000
     17    -106.4511      1.00000
     18    -106.3319      1.00000
     19    -106.2247      1.00000
     20    -106.1776      1.00000
     21    -106.1740      1.00000
     22    -105.6335      1.00000
     23    -105.6188      1.00000
     24     -94.4345      1.00000
     25     -94.4163      1.00000
     26     -94.4147      1.00000
     27     -94.3977      1.00000
     28     -94.3502      1.00000
     29     -94.3344      1.00000
     30     -94.1138      1.00000
     31     -94.1040      1.00000
     32     -94.0604      1.00000
     33     -93.9720      1.00000
     34     -93.9611      1.00000
     35     -93.9138      1.00000
     36     -92.6037      1.00000
     37     -92.5788      1.00000
     38     -92.5553      1.00000
     39     -92.1270      1.00000
     40     -92.0836      1.00000
     41     -92.0693      1.00000
     42     -91.9232      1.00000
     43     -91.9202      1.00000
     44     -91.8601      1.00000
     45     -91.8581      1.00000
     46     -91.8498      1.00000
     47     -91.8481      1.00000
     48     -69.0597      1.00000
     49     -69.0156      1.00000
     50     -68.9716      1.00000
     51     -66.6032      1.00000
     52     -66.5956      1.00000
     53     -66.5950      1.00000
     54     -66.5891      1.00000
     55     -66.5837      1.00000
     56     -66.5825      1.00000
     57     -66.5799      1.00000
     58     -66.5748      1.00000
     59     -66.5560      1.00000
     60     -66.4793      1.00000
     61     -66.4713      1.00000
     62     -66.4511      1.00000
     63     -66.4469      1.00000
     64     -66.4365      1.00000
     65     -66.4173      1.00000
     66     -66.3997      1.00000
     67     -66.3728      1.00000
     68     -66.3447      1.00000
     69     -66.2541      1.00000
     70     -66.2288      1.00000
     71     -66.2021      1.00000
     72     -66.1973      1.00000
     73     -66.1917      1.00000
     74     -66.1443      1.00000
     75     -66.0880      1.00000
     76     -66.0677      1.00000
     77     -66.0265      1.00000
     78     -65.9817      1.00000
     79     -65.9626      1.00000
     80     -65.9337      1.00000
     81     -65.9308      1.00000
     82     -65.9169      1.00000
     83     -65.9121      1.00000
     84     -65.9078      1.00000
     85     -65.8734      1.00000
     86     -65.8690      1.00000
     87     -65.4042      1.00000
     88     -65.3908      1.00000
     89     -65.3646      1.00000
     90     -65.3465      1.00000
     91     -65.3159      1.00000
     92     -65.3033      1.00000
     93     -25.6815      1.00000
     94     -25.3647      1.00000
     95     -24.9697      1.00000
     96     -24.9606      1.00000
     97     -24.9425      1.00000
     98     -24.8925      1.00000
     99     -24.6910      1.00000
    100     -24.6390      1.00000
    101     -24.5487      1.00000
    102     -24.4893      1.00000
    103     -24.3422      1.00000
    104     -24.3150      1.00000
    105     -24.2016      1.00000
    106     -24.1778      1.00000
    107     -23.9255      1.00000
    108     -23.3545      1.00000
    109     -23.3141      1.00000
    110     -23.1749      1.00000
    111     -23.1162      1.00000
    112     -22.9534      1.00000
    113     -22.8880      1.00000
    114     -22.8613      1.00000
    115     -22.7220      1.00000
    116     -22.6477      1.00000
    117     -22.5910      1.00000
    118     -22.5469      1.00000
    119     -22.5062      1.00000
    120     -22.4331      1.00000
    121     -22.3867      1.00000
    122     -22.3430      1.00000
    123     -22.2808      1.00000
    124     -22.2562      1.00000
    125     -22.2532      1.00000
    126     -22.2358      1.00000
    127     -22.2260      1.00000
    128     -22.1820      1.00000
    129     -22.1561      1.00000
    130     -22.1207      1.00000
    131     -22.0301      1.00000
    132     -21.9994      1.00000
    133     -21.9877      1.00000
    134     -21.9842      1.00000
    135     -21.9753      1.00000
    136     -21.9712      1.00000
    137     -21.9557      1.00000
    138     -21.9440      1.00000
    139     -21.9146      1.00000
    140     -21.9036      1.00000
    141     -21.8922      1.00000
    142     -21.8623      1.00000
    143     -21.8472      1.00000
    144     -21.8179      1.00000
    145     -21.8146      1.00000
    146     -21.7678      1.00000
    147     -21.7580      1.00000
    148     -21.7457      1.00000
    149     -21.7242      1.00000
    150     -21.6994      1.00000
    151     -21.6715      1.00000
    152     -21.6609      1.00000
    153     -21.2680      1.00000
    154     -20.7422      1.00000
    155     -20.6130      1.00000
    156     -20.5525      1.00000
    157     -20.4436      1.00000
    158     -20.3635      1.00000
    159     -20.0401      1.00000
    160     -19.9865      1.00000
    161     -19.8155      1.00000
    162     -19.7631      1.00000
    163     -19.7118      1.00000
    164     -19.5499      1.00000
    165     -14.1146      1.00000
    166     -13.2880      1.00000
    167     -13.2510      1.00000
    168     -13.1591      1.00000
    169     -13.0330      1.00000
    170     -12.6072      1.00000
    171     -12.1892      1.00000
    172     -12.1347      1.00000
    173     -12.0842      1.00000
    174     -12.0284      1.00000
    175     -11.8230      1.00000
    176     -11.8104      1.00000
    177     -11.7766      1.00000
    178     -11.5185      1.00000
    179     -11.3987      1.00000
    180     -10.8376      1.00000
    181     -10.8244      1.00000
    182     -10.7823      1.00000
    183     -10.7049      1.00000
    184     -10.4840      1.00000
    185     -10.3126      1.00000
    186     -10.2564      1.00000
    187     -10.2198      1.00000
    188     -10.1568      1.00000
    189     -10.0336      1.00000
    190      -9.9986      1.00000
    191      -9.9592      1.00000
    192      -9.8701      1.00000
    193      -9.7869      1.00000
    194      -9.7749      1.00000
    195      -9.7107      1.00000
    196      -9.5723      1.00000
    197      -9.5404      1.00000
    198      -9.5135      1.00000
    199      -9.4088      1.00000
    200      -9.3645      1.00000
    201      -9.3264      1.00000
    202      -9.2585      1.00000
    203      -9.1622      1.00000
    204      -9.1426      1.00000
    205      -9.0788      1.00000
    206      -9.0387      1.00000
    207      -9.0031      1.00000
    208      -8.9207      1.00000
    209      -8.9128      1.00000
    210      -8.8861      1.00000
    211      -8.8513      1.00000
    212      -8.8452      1.00000
    213      -8.8305      1.00000
    214      -8.7952      1.00000
    215      -8.7267      1.00000
    216      -8.6697      1.00000
    217      -8.5872      1.00000
    218      -8.5444      1.00000
    219      -8.5096      1.00000
    220      -8.4619      1.00000
    221      -8.4379      1.00000
    222      -8.4078      1.00000
    223      -8.2881      1.00000
    224      -8.2262      1.00000
    225      -7.9696      1.00000
    226      -7.9467      1.00000
    227      -7.6128      1.00000
    228      -7.5912      1.00000
    229      -7.4226      1.00000
    230      -7.3731      1.00000
    231      -7.3632      1.00000
    232      -7.3140      1.00000
    233      -7.1560      1.00000
    234      -7.1381      1.00000
    235      -7.0710      1.00000
    236      -7.0394      1.00000
    237      -7.0051      1.00000
    238      -6.9576      1.00000
    239      -6.8492      1.00000
    240      -6.8201      1.00000
    241      -6.7645      1.00000
    242      -6.7155      1.00000
    243      -6.6654      1.00000
    244      -6.6343      1.00000
    245      -6.6103      1.00000
    246      -6.5702      1.00000
    247      -6.5512      1.00000
    248      -6.5327      1.00000
    249      -6.5170      1.00000
    250      -6.4907      1.00000
    251      -6.4833      1.00000
    252      -6.4680      1.00000
    253      -6.4280      1.00000
    254      -6.4012      1.00000
    255      -6.3839      1.00000
    256      -6.3691      1.00000
    257      -6.3648      1.00000
    258      -6.3159      1.00000
    259      -6.2918      1.00000
    260      -6.2851      1.00000
    261      -6.2576      1.00000
    262      -6.1820      1.00000
    263      -6.1454      1.00000
    264      -6.1049      1.00000
    265      -6.0880      1.00000
    266      -5.9782      1.00000
    267      -5.9278      1.00000
    268      -5.8937      1.00000
    269      -5.8689      1.00000
    270      -5.8552      1.00000
    271      -5.8503      1.00000
    272      -5.8288      1.00000
    273      -5.8039      1.00000
    274      -5.7883      1.00000
    275      -5.7486      1.00000
    276      -5.7138      1.00000
    277      -5.7046      1.00000
    278      -5.5852      1.00000
    279      -5.5226      1.00000
    280      -5.4917      1.00000
    281      -5.4731      1.00000
    282      -5.4525      1.00000
    283      -5.4375      1.00000
    284      -5.4119      1.00000
    285      -5.3998      1.00000
    286      -5.3592      1.00000
    287      -5.3550      1.00000
    288      -5.3401      1.00000
    289      -5.3289      1.00000
    290      -5.2949      1.00000
    291      -5.2774      1.00000
    292      -5.2576      1.00000
    293      -5.2405      1.00000
    294      -5.1938      1.00000
    295      -5.1598      1.00000
    296      -5.1540      1.00000
    297      -5.1444      1.00000
    298      -5.1286      1.00000
    299      -5.1178      1.00000
    300      -5.1124      1.00000
    301      -5.1004      1.00000
    302      -5.0875      1.00000
    303      -5.0706      1.00000
    304      -5.0413      1.00000
    305      -5.0191      1.00000
    306      -5.0039      1.00000
    307      -4.9671      1.00000
    308      -4.9607      1.00000
    309      -4.9203      1.00000
    310      -4.8741      1.00000
    311      -4.8640      1.00000
    312      -4.7867      1.00000
    313      -4.7727      1.00000
    314      -4.7097      1.00000
    315      -4.6658      1.00000
    316      -4.6484      1.00000
    317      -4.6258      1.00000
    318      -4.5864      1.00000
    319      -4.5387      1.00000
    320      -4.5183      1.00000
    321      -4.5068      1.00000
    322      -4.4776      1.00000
    323      -4.3986      1.00000
    324      -4.3490      1.00000
    325      -4.3436      1.00000
    326      -4.3015      1.00000
    327      -4.2985      1.00000
    328      -4.2810      1.00000
    329      -4.2244      1.00000
    330      -4.2148      1.00000
    331      -4.1875      1.00000
    332      -4.1695      1.00000
    333      -4.1294      1.00000
    334      -4.1045      1.00000
    335      -4.0843      1.00000
    336      -4.0619      1.00000
    337      -4.0479      1.00000
    338      -4.0368      1.00000
    339      -4.0266      1.00000
    340      -4.0074      1.00000
    341      -4.0014      1.00000
    342      -3.9529      1.00000
    343      -3.9258      1.00000
    344      -3.9084      1.00000
    345      -3.8783      1.00000
    346      -3.8548      1.00000
    347      -3.8494      1.00000
    348      -3.8238      1.00000
    349      -3.8066      1.00000
    350      -3.7985      1.00000
    351      -3.7847      1.00000
    352      -3.7402      1.00000
    353      -3.6715      1.00000
    354      -3.6574      1.00000
    355      -3.6237      1.00000
    356      -3.5976      1.00000
    357      -3.5584      1.00000
    358      -3.5378      1.00000
    359      -3.5092      1.00000
    360      -3.4898      1.00000
    361      -3.4521      1.00000
    362      -3.4042      1.00000
    363      -3.3789      1.00000
    364      -3.3714      1.00000
    365      -3.3701      1.00000
    366      -3.3220      1.00000
    367      -3.3041      1.00000
    368      -3.2555      1.00000
    369      -3.2397      1.00000
    370      -3.1942      1.00000
    371      -3.0224      1.00000
    372      -2.9288      1.00000
    373      -2.8698      1.00000
    374      -2.7700      1.00000
    375      -2.6634      1.00000
    376      -2.6261      1.00000
    377      -2.5973      1.00000
    378      -2.5307      1.00000
    379      -2.2115      1.00000
    380      -2.1339      1.00000
    381       0.3616      1.00000
    382       0.4071      1.00000
    383       0.4162      1.00000
    384       0.4621      1.00000
    385       0.6606      1.00000
    386       2.7084      0.00000
    387       3.4496      0.00000
    388       4.0400      0.00000
    389       4.1445      0.00000
    390       4.5565      0.00000
    391       4.6366      0.00000
    392       4.7071      0.00000
    393       4.7512      0.00000
    394       4.8842      0.00000
    395       5.0963      0.00000
    396       5.1732      0.00000
    397       5.2566      0.00000
    398       5.2843      0.00000
    399       5.3355      0.00000
    400       5.4117      0.00000
    401       5.4807      0.00000
    402       5.4962      0.00000
    403       5.5650      0.00000
    404       5.5855      0.00000
    405       5.6303      0.00000
    406       5.7000      0.00000
    407       5.9493      0.00000
    408       6.0327      0.00000
    409       6.1046      0.00000
    410       6.1712      0.00000
    411       6.1842      0.00000
    412       6.2323      0.00000
    413       6.2791      0.00000
    414       6.3224      0.00000
    415       6.3713      0.00000
    416       6.4207      0.00000
    417       6.4740      0.00000
    418       6.4798      0.00000
    419       6.5428      0.00000
    420       6.5627      0.00000
    421       6.5916      0.00000
    422       6.6060      0.00000
    423       6.6684      0.00000
    424       6.7063      0.00000
    425       6.7594      0.00000
    426       6.7766      0.00000
    427       6.7984      0.00000
    428       6.8291      0.00000
    429       6.8382      0.00000
    430       6.8653      0.00000
    431       6.8943      0.00000
    432       6.9239      0.00000
    433       6.9290      0.00000
    434       6.9369      0.00000
    435       6.9646      0.00000
    436       6.9847      0.00000
    437       7.0053      0.00000
    438       7.0388      0.00000
    439       7.0717      0.00000
    440       7.0990      0.00000
    441       7.1346      0.00000
    442       7.1555      0.00000
    443       7.1934      0.00000
    444       7.2142      0.00000
    445       7.2754      0.00000
    446       7.2818      0.00000
    447       7.3075      0.00000
    448       7.3532      0.00000
    449       7.3563      0.00000
    450       7.3829      0.00000
    451       7.4086      0.00000
    452       7.4400      0.00000
    453       7.4906      0.00000
    454       7.5030      0.00000
    455       7.5225      0.00000
    456       7.5450      0.00000
    457       7.5897      0.00000
    458       7.6249      0.00000
    459       7.6325      0.00000
    460       7.6402      0.00000
    461       7.6662      0.00000
    462       7.7149      0.00000
    463       7.7237      0.00000
    464       7.7350      0.00000
    465       7.7851      0.00000
    466       7.7913      0.00000
    467       7.8344      0.00000
    468       7.8442      0.00000
    469       7.8578      0.00000
    470       7.9315      0.00000
    471       7.9455      0.00000
    472       7.9569      0.00000
    473       7.9981      0.00000
    474       8.0328      0.00000
    475       8.0616      0.00000
    476       8.0963      0.00000
    477       8.1043      0.00000
    478       8.1292      0.00000
    479       8.1517      0.00000
    480       8.2116      0.00000
    481       8.2494      0.00000
    482       8.2644      0.00000
    483       8.2672      0.00000
    484       8.2932      0.00000
    485       8.3547      0.00000
    486       8.3952      0.00000
    487       8.4046      0.00000
    488       8.4370      0.00000
    489       8.4809      0.00000
    490       8.5391      0.00000
    491       8.5590      0.00000
    492       8.5916      0.00000
    493       8.6053      0.00000
    494       8.6561      0.00000
    495       8.6657      0.00000
    496       8.7273      0.00000
    497       8.7396      0.00000
    498       8.7508      0.00000
    499       8.7707      0.00000
    500       8.8261      0.00000
    501       8.8345      0.00000
    502       8.8698      0.00000
    503       8.8858      0.00000
    504       8.8994      0.00000
    505       8.9203      0.00000
    506       8.9500      0.00000
    507       8.9870      0.00000
    508       9.0045      0.00000
    509       9.0319      0.00000
    510       9.1281      0.00000
    511       9.1472      0.00000
    512       9.2054      0.00000
    513       9.2395      0.00000
    514       9.2529      0.00000
    515       9.2660      0.00000
    516       9.2820      0.00000
    517       9.3334      0.00000
    518       9.3616      0.00000
    519       9.4138      0.00000
    520       9.4611      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
-79.947  15.917 -16.215  -0.014   0.013  -0.002  -0.013   0.011
 15.917   3.733  -6.566   0.009  -0.001  -0.006   0.009  -0.001
-16.215  -6.566  15.488  -0.011   0.003   0.008  -0.003   0.002
 -0.014   0.009  -0.011 -72.741  -0.012  -0.004 -63.427  -0.010
  0.013  -0.001   0.003  -0.012 -72.774  -0.009  -0.010 -63.457
 -0.002  -0.006   0.008  -0.004  -0.009 -72.749  -0.004  -0.007
 -0.013   0.009  -0.003 -63.427  -0.010  -0.004 -55.360  -0.008
  0.011  -0.001   0.002  -0.010 -63.457  -0.007  -0.008 -55.386
 -0.002  -0.006   0.005  -0.004  -0.007 -63.434  -0.004  -0.006
 -0.038  -0.013   0.048   8.869  -0.006  -0.001   5.253  -0.005
  0.004  -0.002   0.006  -0.006   8.863  -0.007  -0.005   5.255
  0.022   0.013  -0.029  -0.001  -0.007   8.867   0.007  -0.007
 -0.009  -0.002  -0.044   0.003   0.001  -0.020   0.000   0.001
 -0.013   0.002  -0.003   0.009  -0.019   0.001   0.008  -0.017
 -0.021  -0.000  -0.025   0.011   0.012   0.000   0.008   0.010
 -0.009   0.003  -0.004   0.001   0.004   0.008   0.001   0.004
 -0.004   0.001   0.012   0.018  -0.000   0.000   0.017  -0.000
 -0.020  -0.011   0.081  -0.017  -0.000   0.037  -0.014  -0.000
  0.011  -0.002   0.003  -0.006   0.016  -0.000  -0.005   0.017
  0.000  -0.007   0.049  -0.018  -0.007   0.014  -0.016  -0.006
  0.011  -0.002  -0.003  -0.000   0.000  -0.006  -0.000  -0.002
  0.010   0.002  -0.023  -0.010  -0.000  -0.007  -0.013  -0.000
  0.032   0.035  -0.013   0.032  -0.000  -0.051   0.031  -0.000
 -0.009   0.001  -0.002   0.003  -0.017  -0.000   0.002  -0.015
  0.013   0.022  -0.010   0.025   0.002  -0.028   0.024   0.001
 -0.011  -0.001  -0.001  -0.000   0.001   0.004  -0.000  -0.000
 -0.011  -0.009   0.002   0.009   0.000   0.017   0.007   0.001
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.005  -0.000
  0.000   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.008   0.001  -0.022  -0.002   0.000  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.001   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.010   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.012  -0.000   0.033   0.001  -0.021   0.026   0.001
 -0.001  -0.001   0.000   0.004   0.017   0.005   0.003   0.017
  0.004   0.006   0.001   0.001   0.006   0.017   0.004   0.005
 -0.002  -0.001   0.000  -0.002   0.023  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.003  -0.008   0.013   0.002
  0.001   0.001   0.000  -0.003  -0.001   0.000  -0.002  -0.002
 -0.001  -0.004  -0.002  -0.006  -0.001  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.915  15.878 -16.212   0.000   0.013  -0.021   0.001   0.011
 15.878   3.755  -6.502   0.000  -0.001   0.005  -0.000  -0.001
-16.212  -6.502  15.869   0.028   0.002  -0.035   0.016   0.003
  0.000   0.000   0.028 -72.639  -0.004   0.015 -63.344  -0.003
  0.013  -0.001   0.002  -0.004 -72.663  -0.002  -0.003 -63.373
 -0.021   0.005  -0.035   0.015  -0.002 -72.659   0.002  -0.002
  0.001  -0.000   0.016 -63.344  -0.003   0.002 -55.288  -0.003
  0.011  -0.001   0.003  -0.003 -63.373  -0.002  -0.003 -55.318
 -0.019   0.006  -0.020   0.002  -0.002 -63.355  -0.006  -0.002
  0.007   0.002  -0.034   8.888   0.000   0.110   5.273   0.000
  0.003  -0.003   0.010   0.000   8.959   0.001   0.000   5.354
 -0.030  -0.005   0.048   0.110   0.001   8.828   0.121   0.000
  0.008  -0.057   0.067  -0.013   0.000   0.000  -0.009   0.000
 -0.004  -0.000   0.001   0.009  -0.021   0.000   0.008  -0.020
 -0.013  -0.031   0.037   0.002   0.011   0.013   0.003   0.010
 -0.002  -0.000   0.002   0.000   0.007   0.009   0.000   0.010
 -0.008   0.015  -0.017   0.024  -0.000  -0.003   0.024  -0.000
 -0.092   0.029   0.125   0.015   0.001  -0.000   0.013   0.000
  0.002  -0.000   0.000  -0.006   0.012   0.001  -0.005   0.009
 -0.039   0.015   0.074  -0.001  -0.006  -0.010  -0.001  -0.005
  0.002   0.000  -0.003   0.001   0.004  -0.007   0.000   0.006
  0.030  -0.008  -0.035  -0.013  -0.000   0.006  -0.010  -0.000
  0.168   0.071  -0.035  -0.041  -0.001   0.029  -0.039  -0.001
 -0.000   0.001   0.000   0.002   0.016  -0.001   0.001   0.017
  0.088   0.043  -0.023  -0.015  -0.001   0.022  -0.015  -0.003
 -0.001  -0.000  -0.000  -0.001  -0.033   0.004  -0.001  -0.034
 -0.047  -0.018   0.008  -0.014   0.001  -0.030  -0.016   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.000
  0.001   0.000  -0.002   0.000  -0.018  -0.000   0.000  -0.013
 -0.002  -0.001  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.001  -0.017   0.001   0.001  -0.012
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.014  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.001   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.023  -0.000
 -0.008   0.002  -0.008  -0.060  -0.002   0.084  -0.061  -0.002
 -0.001  -0.001  -0.000   0.000   0.007   0.000  -0.000   0.019
  0.004  -0.002   0.003   0.044   0.003  -0.042   0.048   0.003
 -0.002  -0.002  -0.000  -0.002   0.016  -0.003  -0.002   0.023
 -0.010  -0.002  -0.006  -0.042   0.000   0.061  -0.044   0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.002   0.003  -0.002  -0.037   0.002   0.037  -0.049   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.121  -0.001   0.115   0.013  -0.016  -0.123  -0.014   0.016   0.005   0.000  -0.002   0.259   0.005   0.163  -0.004
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.115  -0.002   2.353  -0.009  -0.402  -0.392   0.010   0.429   0.012  -0.000  -0.011  -0.053   0.011  -0.036   0.003
 -0.000   0.013   0.000  -0.009   2.029   0.013   0.010  -0.048  -0.014  -0.000   0.003   0.000   0.012  -0.015   0.033   0.075
 -0.001  -0.016   0.002  -0.402   0.013   2.541   0.429  -0.014  -0.594  -0.011   0.000   0.016   0.111   0.005   0.073   0.002
 -0.000  -0.123   0.002  -0.392   0.010   0.429   0.439  -0.011  -0.458  -0.011   0.000   0.012   0.058  -0.012   0.040  -0.003
  0.000  -0.014  -0.000   0.010  -0.048  -0.014  -0.011   0.073   0.014   0.000  -0.002  -0.000  -0.014   0.016  -0.036  -0.082
  0.001   0.016  -0.002   0.429  -0.014  -0.594  -0.458   0.014   0.654   0.012  -0.000  -0.017  -0.121  -0.005  -0.079  -0.003
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.011   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.016   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002   0.000
  0.001   0.259  -0.000  -0.053   0.012   0.111   0.058  -0.014  -0.121  -0.002   0.000   0.003   1.912  -0.003  -0.053  -0.005
  0.000   0.005   0.000   0.011  -0.015   0.005  -0.012   0.016  -0.005   0.000  -0.001   0.000  -0.003   2.004  -0.000  -0.002
  0.000   0.163  -0.000  -0.036   0.033   0.073   0.040  -0.036  -0.079  -0.001   0.001   0.002  -0.053  -0.000   1.967  -0.005
 -0.000  -0.004   0.000   0.003   0.075   0.002  -0.003  -0.082  -0.003   0.000   0.003   0.000  -0.005  -0.002  -0.005   1.998
 -0.000  -0.065   0.000   0.036  -0.008  -0.024  -0.039   0.008   0.026   0.002  -0.000  -0.000   0.022  -0.000   0.012  -0.000
  0.001  -0.019  -0.000   0.041  -0.001  -0.051  -0.045   0.001   0.055   0.001  -0.000  -0.001  -0.008   0.000   0.002   0.001
 -0.000   0.000  -0.000   0.001  -0.003  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.011  -0.000   0.001
  0.001  -0.011  -0.000   0.023   0.000  -0.031  -0.024  -0.000   0.033   0.001   0.000  -0.001   0.002  -0.000  -0.007   0.001
 -0.000   0.003   0.000  -0.000   0.004   0.001   0.000  -0.005  -0.001   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.006   0.001   0.021   0.006  -0.001  -0.023  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.007  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003  -0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.000  -0.019   0.000   0.031   0.017  -0.001  -0.025  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.000   0.001  -0.003  -0.001  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.013  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.002   0.005   0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002
 -0.001  -0.000   0.000  -0.013  -0.000   0.019   0.011  -0.000  -0.016  -0.000   0.000   0.000  -0.001  -0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.000   0.001   0.000  -0.016   0.000   0.005   0.011  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.639  -0.001   0.319  -0.014  -0.322  -0.348   0.016   0.351   0.010  -0.000  -0.010  -0.242  -0.006  -0.136  -0.010
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.319  -0.001   0.143  -0.003  -0.135  -0.157   0.004   0.155   0.004  -0.000  -0.004  -0.113  -0.002  -0.064  -0.004
 -0.000  -0.014   0.000  -0.003   0.007   0.005   0.004  -0.004  -0.005  -0.000   0.000   0.000  -0.002   0.044  -0.005  -0.037
 -0.001  -0.322   0.001  -0.135   0.005   0.151   0.155  -0.005  -0.170  -0.004   0.000   0.004   0.124   0.002   0.073   0.001
 -0.000  -0.348   0.001  -0.157   0.004   0.155   0.172  -0.005  -0.176  -0.005   0.000   0.005   0.123   0.002   0.070   0.005
  0.000   0.016  -0.000   0.004  -0.004  -0.005  -0.005   0.000   0.005   0.000   0.000  -0.000   0.002  -0.047   0.005   0.040
  0.001   0.351  -0.001   0.155  -0.005  -0.170  -0.176   0.005   0.191   0.005  -0.000  -0.006  -0.135  -0.002  -0.079  -0.001
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.242   0.002  -0.113  -0.002   0.124   0.123   0.002  -0.135  -0.004  -0.000   0.005   0.073   0.002   0.045   0.003
 -0.000  -0.006   0.000  -0.002   0.044   0.002   0.002  -0.047  -0.002  -0.000   0.002   0.000   0.002  -0.004   0.001   0.000
 -0.000  -0.136   0.001  -0.064  -0.005   0.073   0.070   0.005  -0.079  -0.002  -0.000   0.003   0.045   0.001   0.023   0.002
 -0.000  -0.010   0.000  -0.004  -0.037   0.001   0.005   0.040  -0.001  -0.000  -0.002   0.000   0.003   0.000   0.002  -0.003
  0.000   0.062  -0.000  -0.024  -0.001  -0.067   0.026   0.001   0.073  -0.001  -0.000  -0.003  -0.018  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.009  -0.008   0.000   0.009   0.000  -0.000  -0.000  -0.002  -0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004   0.000  -0.005  -0.004   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.004  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.001  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.003   0.000  -0.005  -0.000
  0.000  -0.000  -0.000   0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002   0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.000   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      0.0059: real time      0.0059
    FORNL :  cpu time      0.2692: real time      0.2699
    STRESS:  cpu time      3.1456: real time      3.1530
    FORCOR:  cpu time      0.4590: real time      0.4601
    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   960.88726   960.88726   960.88726
  Ewald    -225.56552 -1812.04378 -1802.96464   946.29924  1069.27758   798.54703
  Hartree 22861.53184 21377.60224 21364.20598   949.53422   989.49761   715.67021
  E(xc)   -4580.90363 -4580.96830 -4580.27753     0.30673    -0.22619     0.24827
  Local  -37985.07108-34920.39434-34921.82205 -1904.24231 -2053.95397 -1512.37612
  n-local   423.84806   429.73628   417.58909    -1.60497     9.97740     2.42690
  augment  3759.66773  3760.93420  3763.07705     2.40305    -0.55419     0.41734
  Kinetic 14785.17134 14783.68330 14798.82828     7.42562   -14.08162    -4.86535
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.43400    -0.56313    -0.47656     0.12157    -0.06337     0.06828
  in kB      -0.29189    -0.37874    -0.32052     0.08176    -0.04262     0.04592
  external pressure =       -0.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2382.21
      direct lattice vectors                 reciprocal lattice vectors
    13.704041882  0.063402696  0.033305270     0.072778300  0.041910048 -0.000422599
    -6.801622338 11.811699429  0.043500502    -0.000389548  0.084439197 -0.000459112
     0.039169629  0.079989976 14.678403236    -0.000163979 -0.000345335  0.068129621

  length of vectors
    13.704229020 13.630121133 14.678673449     0.083983996  0.084441344  0.068130693


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.595E+03 -.444E+03   0.106E+04 -.601E+03 0.444E+03   -.312E+01 0.627E+01 0.143E-01
   -.987E+02 0.194E+03 -.255E+03   0.101E+03 -.190E+03 0.255E+03   -.253E+01 -.478E+01 -.333E+00
   -.252E+03 0.178E+03 -.993E+02   0.257E+03 -.170E+03 0.102E+03   -.517E+01 -.818E+01 -.221E+01
   0.247E+03 -.164E+03 0.152E+03   -.252E+03 0.156E+03 -.154E+03   0.531E+01 0.814E+01 0.215E+01
   0.210E+03 -.144E+03 0.234E+03   -.213E+03 0.139E+03 -.234E+03   0.347E+01 0.569E+01 0.388E+00
   0.202E+03 -.162E+03 0.242E+03   -.205E+03 0.155E+03 -.241E+03   0.303E+01 0.759E+01 -.159E+01
   0.307E+03 -.891E+02 0.259E+03   -.310E+03 0.833E+02 -.257E+03   0.303E+01 0.589E+01 -.230E+01
   -.425E+02 -.310E+02 -.406E+03   0.441E+02 0.375E+02 0.407E+03   -.160E+01 -.644E+01 -.113E+01
   -.292E+03 0.165E+03 -.169E+03   0.295E+03 -.157E+03 0.167E+03   -.270E+01 -.779E+01 0.165E+01
   -.199E+03 -.129E+03 0.831E+02   0.198E+03 0.128E+03 -.823E+02   0.654E+00 0.154E+01 -.851E+00
   0.278E+03 -.459E+02 0.114E+03   -.277E+03 0.458E+02 -.113E+03   -.347E+00 0.116E+00 -.705E+00
   -.485E+02 0.115E+03 0.220E+02   0.455E+02 -.117E+03 -.246E+02   0.302E+01 0.240E+01 0.264E+01
   -.294E+03 0.350E+02 -.155E+03   0.294E+03 -.347E+02 0.154E+03   0.226E+00 -.314E+00 0.897E+00
   0.656E+02 -.189E+03 -.146E+03   -.617E+02 0.193E+03 0.150E+03   -.391E+01 -.350E+01 -.343E+01
   0.197E+03 0.124E+03 -.122E+03   -.196E+03 -.122E+03 0.121E+03   -.796E+00 -.147E+01 0.896E+00
   -.718E+02 0.284E+03 0.186E+03   0.659E+02 -.282E+03 -.190E+03   0.595E+01 -.217E+01 0.345E+01
   -.684E+01 -.278E+03 0.391E+03   0.972E+01 0.275E+03 -.387E+03   -.288E+01 0.310E+01 -.449E+01
   -.245E+03 -.147E+03 0.275E+03   0.247E+03 0.146E+03 -.267E+03   -.257E+01 0.457E+00 -.749E+01
   0.115E+02 0.345E+03 0.238E+03   -.132E+02 -.337E+03 -.240E+03   0.177E+01 -.841E+01 0.164E+01
   0.224E+02 -.361E+03 -.264E+03   -.210E+02 0.354E+03 0.264E+03   -.142E+01 0.703E+01 -.733E+00
   0.182E+03 0.138E+03 -.294E+03   -.185E+03 -.138E+03 0.287E+03   0.266E+01 -.859E+00 0.764E+01
   -.109E+02 -.276E+03 -.719E+02   0.170E+02 0.274E+03 0.749E+02   -.610E+01 0.217E+01 -.294E+01
   0.264E+03 0.228E+03 -.152E+03   -.268E+03 -.225E+03 0.143E+03   0.371E+01 -.309E+01 0.871E+01
   -.157E+02 -.104E+03 -.798E+02   0.159E+02 0.105E+03 0.802E+02   -.248E+00 -.596E+00 -.384E+00
   -.147E+02 -.126E+03 -.128E+03   0.149E+02 0.125E+03 0.132E+03   -.168E+00 0.173E+01 -.460E+01
   0.140E+03 0.411E+02 -.112E+03   -.144E+03 -.415E+02 0.109E+03   0.365E+01 0.457E+00 0.263E+01
   0.137E+03 0.411E+02 -.486E+02   -.139E+03 -.392E+02 0.449E+02   0.245E+01 -.200E+01 0.395E+01
   0.111E+03 -.119E+02 -.651E+02   -.109E+03 0.136E+02 0.626E+02   -.174E+01 -.186E+01 0.267E+01
   -.259E+00 -.144E+03 0.412E+01   0.176E+01 0.143E+03 -.502E+00   -.157E+01 0.131E+01 -.376E+01
   -.970E+02 0.702E+02 -.787E+02   0.965E+02 -.697E+02 0.785E+02   0.531E+00 -.431E+00 0.137E+00
   0.513E+02 0.153E+03 0.126E+03   -.527E+02 -.153E+03 -.130E+03   0.143E+01 -.578E+00 0.428E+01
   -.121E+03 -.379E+02 0.779E+02   0.123E+03 0.365E+02 -.741E+02   -.224E+01 0.146E+01 -.399E+01
   0.138E+02 0.130E+03 0.123E+03   -.142E+02 -.128E+03 -.128E+03   0.371E+00 -.160E+01 0.464E+01
   -.810E+01 0.852E+02 0.471E+02   0.805E+01 -.857E+02 -.474E+02   0.577E-01 0.574E+00 0.335E+00
   -.152E+03 -.376E+02 0.108E+03   0.155E+03 0.380E+02 -.106E+03   -.360E+01 -.412E+00 -.271E+01
   0.997E+02 -.813E+02 0.591E+02   -.990E+02 0.809E+02 -.588E+02   -.673E+00 0.389E+00 -.273E+00
   -.993E+02 0.113E+02 0.412E+02   0.976E+02 -.133E+02 -.384E+02   0.184E+01 0.208E+01 -.298E+01
   -.158E+03 0.118E+02 -.221E+03   0.161E+03 -.364E+02 0.235E+03   -.304E+01 0.246E+02 -.148E+02
   -.141E+03 0.920E+00 -.299E+03   0.142E+03 -.299E+02 0.314E+03   -.122E+01 0.291E+02 -.153E+02
   0.196E+03 -.139E+03 -.349E+03   -.189E+03 0.152E+03 0.374E+03   -.736E+01 -.132E+02 -.253E+02
   -.258E+03 -.219E+02 0.247E+03   0.279E+03 0.234E+02 -.254E+03   -.212E+02 -.148E+01 0.696E+01
   0.227E+03 -.418E+01 0.259E+03   -.233E+03 0.321E+02 -.267E+03   0.642E+01 -.280E+02 0.777E+01
   0.155E+03 -.121E+03 -.232E+03   -.145E+03 0.135E+03 0.253E+03   -.103E+02 -.146E+02 -.208E+02
   -.725E+02 -.162E+03 0.104E+03   0.997E+02 0.152E+03 -.106E+03   -.273E+02 0.100E+02 0.207E+01
   0.451E+02 -.205E+03 -.266E+03   -.244E+02 0.220E+03 0.288E+03   -.208E+02 -.154E+02 -.218E+02
   0.143E+03 -.298E+02 0.196E+03   -.146E+03 0.545E+02 -.211E+03   0.323E+01 -.248E+02 0.146E+02
   0.131E+03 -.249E+01 0.295E+03   -.132E+03 0.313E+02 -.311E+03   0.104E+01 -.290E+02 0.161E+02
   -.129E+03 0.482E+02 -.104E+03   0.135E+03 -.770E+02 0.114E+03   -.613E+01 0.289E+02 -.928E+01
   -.209E+03 0.231E+02 0.192E+03   0.228E+03 -.203E+02 -.194E+03   -.194E+02 -.278E+01 0.219E+01
   0.257E+03 -.541E+02 -.172E+03   -.277E+03 0.523E+02 0.171E+03   0.199E+02 0.183E+01 0.122E+01
   -.148E+03 0.139E+03 0.264E+03   0.137E+03 -.154E+03 -.284E+03   0.107E+02 0.151E+02 0.203E+02
   0.212E+03 0.372E+02 -.195E+03   -.233E+03 -.386E+02 0.202E+03   0.211E+02 0.140E+01 -.714E+01
   -.408E+02 0.197E+03 0.249E+03   0.199E+02 -.212E+03 -.271E+03   0.209E+02 0.153E+02 0.219E+02
   0.759E+02 0.132E+03 -.140E+03   -.103E+03 -.122E+03 0.142E+03   0.269E+02 -.103E+02 -.214E+01
   -.185E+03 0.141E+03 0.333E+03   0.178E+03 -.154E+03 -.359E+03   0.711E+01 0.123E+02 0.257E+02
   -.188E+03 -.288E+03 0.907E+02   0.180E+03 0.318E+03 -.839E+02   0.755E+01 -.307E+02 -.679E+01
   -.172E+03 -.298E+03 0.291E+02   0.164E+03 0.330E+03 -.231E+02   0.784E+01 -.326E+02 -.602E+01
   0.391E+03 -.549E+02 -.322E+02   -.418E+03 0.408E+02 0.460E+02   0.272E+02 0.141E+02 -.139E+02
   -.230E+03 0.309E+03 -.131E+03   0.242E+03 -.321E+03 0.142E+03   -.123E+02 0.121E+02 -.115E+02
   -.519E+02 -.346E+03 0.255E+03   0.368E+02 0.374E+03 -.256E+03   0.151E+02 -.281E+02 0.947E+00
   0.387E+03 -.192E+03 0.221E+02   -.415E+03 0.191E+03 -.709E+01   0.274E+02 0.441E+00 -.151E+02
   -.130E+03 0.166E+03 -.290E+03   0.139E+03 -.176E+03 0.302E+03   -.906E+01 0.986E+01 -.127E+02
   0.409E+03 -.189E+03 0.655E+02   -.440E+03 0.185E+03 -.563E+02   0.316E+02 0.415E+01 -.925E+01
   -.684E+02 0.294E+03 0.298E+02   0.896E+02 -.300E+03 -.144E+02   -.213E+02 0.626E+01 -.155E+02
   0.171E+03 -.314E+03 0.186E+03   -.183E+03 0.326E+03 -.198E+03   0.119E+02 -.121E+02 0.120E+02
   -.365E+03 0.212E+03 -.984E+02   0.397E+03 -.208E+03 0.896E+02   -.314E+02 -.368E+01 0.884E+01
   0.200E+03 -.245E+03 0.164E+03   -.209E+03 0.256E+03 -.176E+03   0.896E+01 -.110E+02 0.119E+02
   0.750E+02 -.293E+03 -.564E+02   -.960E+02 0.298E+03 0.417E+02   0.211E+02 -.505E+01 0.147E+02
   -.413E+03 0.528E+02 0.129E+02   0.440E+03 -.384E+02 -.261E+02   -.276E+02 -.144E+02 0.132E+02
   -.379E+03 0.202E+03 0.169E+02   0.406E+03 -.202E+03 -.332E+02   -.272E+02 -.431E-01 0.163E+02
   0.162E+03 0.331E+03 -.748E+02   -.147E+03 -.359E+03 0.734E+02   -.153E+02 0.281E+02 0.139E+01
   0.138E+03 0.270E+03 -.130E+03   -.130E+03 -.300E+03 0.124E+03   -.802E+01 0.305E+02 0.636E+01
   0.170E+03 0.309E+03 -.456E+02   -.162E+03 -.341E+03 0.403E+02   -.782E+01 0.328E+02 0.528E+01
   0.671E+02 -.139E+03 -.329E+03   -.455E+02 0.145E+03 0.353E+03   -.216E+02 -.583E+01 -.243E+02
   0.540E+02 -.233E+03 -.357E+03   -.309E+02 0.245E+03 0.377E+03   -.231E+02 -.118E+02 -.203E+02
   0.783E+02 0.108E+03 -.335E+03   -.896E+02 -.868E+02 0.353E+03   0.114E+02 -.211E+02 -.181E+02
   -.339E+02 0.259E+03 0.357E+03   0.100E+02 -.273E+03 -.382E+03   0.239E+02 0.137E+02 0.251E+02
   -.724E+02 -.149E+03 0.286E+03   0.866E+02 0.128E+03 -.299E+03   -.143E+02 0.215E+02 0.128E+02
   0.120E+03 0.145E+03 -.234E+03   -.134E+03 -.123E+03 0.249E+03   0.144E+02 -.223E+02 -.147E+02
   -.982E+02 0.888E+02 0.266E+03   0.772E+02 -.949E+02 -.291E+03   0.210E+02 0.607E+01 0.249E+02
   0.141E+03 0.117E+03 -.218E+03   -.161E+03 -.102E+03 0.230E+03   0.199E+02 -.149E+02 -.117E+02
   -.130E+03 -.113E+03 0.198E+03   0.150E+03 0.982E+02 -.211E+03   -.199E+02 0.151E+02 0.122E+02
   -.104E+03 -.106E+03 0.326E+03   0.116E+03 0.852E+02 -.344E+03   -.115E+02 0.209E+02 0.186E+02
   -.440E+01 -.294E+03 -.188E+03   0.279E+02 0.310E+03 0.212E+03   -.236E+02 -.156E+02 -.240E+02
   -.480E+02 0.244E+03 0.343E+03   0.247E+02 -.257E+03 -.364E+03   0.234E+02 0.124E+02 0.203E+02
   0.214E+03 -.935E+02 0.404E+03   -.226E+03 0.907E+02 -.426E+03   0.120E+02 0.283E+01 0.220E+02
   -.100E+03 0.860E+02 -.409E+03   0.110E+03 -.851E+02 0.425E+03   -.972E+01 -.872E+00 -.161E+02
   0.207E+03 -.691E+02 0.366E+03   -.218E+03 0.669E+02 -.384E+03   0.102E+02 0.218E+01 0.176E+02
   0.187E+03 -.298E+02 0.277E+03   -.183E+03 0.504E+02 -.299E+03   -.375E+01 -.206E+02 0.220E+02
   -.190E+03 0.160E+02 -.292E+03   0.185E+03 -.362E+02 0.314E+03   0.430E+01 0.202E+02 -.216E+02
   -.240E+03 0.101E+03 -.375E+03   0.252E+03 -.990E+02 0.397E+03   -.123E+02 -.246E+01 -.222E+02
   0.127E+03 -.245E+03 -.961E+02   -.131E+03 0.259E+03 0.759E+02   0.359E+01 -.136E+02 0.203E+02
   0.139E+03 -.295E+03 -.210E+03   -.145E+03 0.312E+03 0.203E+03   0.654E+01 -.170E+02 0.746E+01
   0.139E+03 0.284E+03 -.695E+02   -.140E+03 -.301E+03 0.436E+02   0.502E+00 0.167E+02 0.260E+02
   -.214E+03 -.196E+03 0.813E+02   0.231E+03 0.199E+03 -.885E+02   -.167E+02 -.256E+01 0.722E+01
   0.178E+03 0.348E+03 0.902E+01   -.184E+03 -.373E+03 -.329E+02   0.550E+01 0.250E+02 0.239E+02
   0.108E+03 0.267E+03 -.613E+02   -.108E+03 -.290E+03 0.386E+02   0.327E+00 0.228E+02 0.227E+02
   -.377E+03 0.622E+02 -.953E+02   0.402E+03 -.685E+02 0.769E+02   -.251E+02 0.636E+01 0.185E+02
   -.433E+03 0.501E+02 0.123E+03   0.451E+03 -.542E+02 -.130E+03   -.177E+02 0.416E+01 0.714E+01
   0.966E+02 -.340E+03 -.134E+03   -.962E+02 0.360E+03 0.126E+03   -.465E+00 -.208E+02 0.805E+01
   0.387E+03 -.646E+02 -.107E+03   -.405E+03 0.690E+02 0.114E+03   0.183E+02 -.444E+01 -.724E+01
   -.288E+02 0.369E+03 0.188E+03   0.280E+02 -.390E+03 -.181E+03   0.775E+00 0.215E+02 -.782E+01
   0.517E+03 -.196E+02 -.533E+02   -.541E+03 0.233E+02 0.609E+02   0.237E+02 -.370E+01 -.762E+01
   0.376E+03 -.655E+02 0.708E+02   -.401E+03 0.720E+02 -.523E+02   0.248E+02 -.649E+01 -.186E+02
   -.141E+03 0.234E+03 0.617E+02   0.143E+03 -.247E+03 -.412E+02   -.285E+01 0.135E+02 -.205E+02
   -.138E+03 0.296E+03 0.222E+03   0.145E+03 -.312E+03 -.215E+03   -.645E+01 0.161E+02 -.754E+01
   -.163E+03 -.363E+03 0.269E+01   0.169E+03 0.389E+03 0.210E+02   -.546E+01 -.262E+02 -.238E+02
   -.952E+02 -.275E+03 0.825E+01   0.955E+02 0.298E+03 0.149E+02   -.310E+00 -.227E+02 -.232E+02
   -.159E+03 -.273E+03 0.968E+02   0.159E+03 0.289E+03 -.705E+02   -.294E+00 -.157E+02 -.264E+02
 -----------------------------------------------------------------------------------------------
   -.832E+01 0.379E+01 -.467E+01   0.102E-11 -.171E-12 -.909E-12   0.831E+01 -.405E+01 0.529E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.50030      6.55889      9.85387        -0.027677     -0.002151      0.045302
      1.55315      5.23000     11.35966        -0.008853     -0.013543     -0.003885
      8.42809      1.29569      6.44258        -0.000044     -0.002025      0.003587
     -1.49226     10.67772      8.28793         0.003598      0.006834     -0.004346
      5.38952      6.71492      3.33084         0.007250      0.010654      0.000931
     -2.99956      8.00660      8.17409        -0.007550      0.004380      0.002175
      3.74844      4.06931      3.39589         0.001993      0.006962      0.004449
      3.19308      7.88957     11.31096         0.002410      0.000440     -0.004464
      9.94123      3.95620      6.56888        -0.008621     -0.004411     -0.010570
     -3.63857     11.87114     13.19038        -0.002555     -0.003853     -0.001702
     -1.50504      2.76516     13.09046        -0.004640     -0.003447      0.002276
      5.37977      9.18643     13.22193         0.012685      0.005794      0.008119
      8.44140      9.18952      1.64946         0.004844      0.001027      0.001300
      1.56547      2.76938      1.50132        -0.003897     -0.004875     -0.001135
     10.57475      0.08417      1.54880         0.004902     -0.002751      0.001752
     -1.49722      5.27863      8.22026         0.000262     -0.001981      0.001132
      3.14941      7.86715      8.25013        -0.004593     -0.001034     -0.006776
      9.96527      3.91650      3.40924        -0.001014      0.001509     -0.004952
      5.28470      1.31938      3.42171         0.002445     -0.003150     -0.007627
      1.65618     10.64058     11.29005        -0.003840      0.003678      0.005718
     -3.02733      8.03674     11.32244         0.000804      0.000157      0.000984
      8.43542      6.68608      6.52413        -0.001237     -0.001337     -0.003560
      3.79868      4.10005      6.44103         0.001144      0.007252      0.002464
     -1.50261      2.69483      1.60539        -0.011104      0.007493      0.014132
     -1.42766     10.73473     11.41252        -0.013827     -0.001355     -0.003880
     -1.46281      5.30446     11.42565        -0.001614      0.021503      0.021728
      5.36196      1.31670      6.51603        -0.010394      0.027951      0.014710
      5.38310      9.16133      1.66778        -0.004981      0.002811      0.017151
      5.39451      6.80243      6.42537        -0.006555     -0.001433      0.001456
     -3.68588     11.80379      1.58059        -0.007928     -0.009887     -0.005788
      1.54070      5.16883      8.27041         0.031786     -0.005465      0.004529
      1.57725     10.66373      8.21603        -0.005989      0.012567     -0.001824
      8.36641      1.22365      3.31345        -0.000694      0.006221      0.001100
      8.44007      9.25902     13.13008         0.011989     -0.002855     -0.011302
      8.41084      6.65164      3.30390        -0.005755     -0.016136      0.001267
     10.63138      0.14925     13.15347         0.008000     -0.001761      0.004947
      1.55305      2.79208     13.04820         0.017423     -0.003823     -0.001094
     11.71856      1.32928      1.93099        -0.004007     -0.004600      0.006854
     -1.87646      9.32562     11.72015         0.006404      0.014209     -0.004979
      0.03501      5.50469     11.88896         0.014479     -0.009093     -0.004038
     -1.80086      6.95088      8.01053         0.005708     -0.006901      0.009720
      1.92411      6.63536      8.10469        -0.003742      0.005769      0.005053
      6.86224      1.54709      6.86409         0.016265     -0.003369     -0.004598
      4.90907     10.88175     13.17643         0.006912      0.000954      0.018817
      6.78845      9.49570      2.14925        -0.003804      0.000392      0.001565
     -4.78620     10.62786     12.81021         0.001878      0.001614     -0.009128
      8.82055      2.62824      2.99102        -0.001755     -0.016535     -0.007852
      5.02129      5.34267      6.61655         0.007169      0.016714      0.006546
      4.92949      2.97210      3.36715        -0.001153     -0.001664      0.004304
      2.01883      8.98195     11.24937        -0.004373      0.006011     -0.014974
      0.07891     10.41750      7.87431        -0.011392      0.002802      0.000026
      8.74616      5.01520      6.73796         0.005463     -0.000397     -0.007172
      0.14432      2.45974     12.57272        -0.010517      0.002421     -0.004805
      2.04624      1.07961      1.55591        -0.003838     -0.003334     -0.009086
      6.91879      6.46485      2.81856        -0.018177      0.008058      0.010296
     11.32645      3.77711      2.34320         0.010383     -0.007211     -0.007609
     -2.28806     11.77669     12.09544        -0.000122     -0.003952      0.000149
     -2.05365      4.17983     12.25707        -0.000982     -0.004742      0.002071
     11.16798      4.20814      7.54315         0.015418      0.012521      0.007384
      4.33990      7.74406      6.99136        -0.012866     -0.003170      0.033663
      4.84921      0.26213      7.52594         0.003329     -0.018923      0.002783
      4.30150      8.18123     12.40179        -0.016618      0.015410      0.003460
      4.80342      8.02980      2.56201         0.010117     -0.012660      0.014918
      4.26501      0.30178      2.47785         0.008525      0.011449      0.009904
     -4.21664      7.75422      7.18684         0.005370     -0.004187     -0.001615
      2.12944      3.92350     12.14511        -0.006552      0.013757     -0.005581
      2.61870      3.80125      2.31147         0.006162     -0.006115     -0.000547
      2.68192     11.62171     12.26187         0.005856     -0.021962     -0.007165
      9.00887      7.78568      2.48726         0.002416      0.005866     -0.004210
      2.08792     11.69899      7.18728        -0.006162      0.011273     -0.007055
      2.57682      4.24323      7.66994        -0.018781      0.018511      0.004338
     -4.37604      8.18248     12.40135        -0.006466      0.007803      0.006097
      9.23021      0.17178      2.64795         0.004673     -0.006025     -0.002678
     -0.07116      2.83388      2.08927         0.009691      0.001372      0.002323
      0.01702     10.94851     11.79777         0.019862      0.000854      0.003922
     -2.17626      6.58651     11.76509         0.009094     -0.017141     -0.013446
      0.16745      4.91171      7.71576        -0.022870     -0.006467     -0.008645
      2.33476      9.39510      7.97210         0.006396     -0.005635      0.002605
      4.61299      2.58153      6.78601         0.015924     -0.034320     -0.015550
      7.01278      9.11462     12.62873        -0.017747     -0.004546     -0.005276
      4.46560     10.34176      1.87139         0.009862     -0.005246     -0.018880
      2.46875      1.61057     12.84172        -0.008848      0.002297      0.009955
      9.12573      5.37160      2.95570        -0.004822      0.013379      0.009647
      6.76491      7.10189      6.97015        -0.005673      0.003544      0.013299
      6.92670      0.99553      2.92576        -0.007273     -0.000071     -0.006514
     -2.37599      9.50115      7.76625         0.007179      0.016093      0.004224
      2.48978      6.45530     11.66798        -0.006595     -0.003663      0.000553
      4.45663      5.50111      2.99266         0.004977      0.011550     -0.000880
     11.23123      1.46810     12.68165         0.010239      0.005627     -0.004554
     -4.30297     10.49061      2.04372         0.001321      0.000579     -0.000194
      9.32144      2.46047      6.97389        -0.005469     -0.016514     -0.003381
     -1.58475      2.96232      0.10493         0.001849     -0.008245     -0.015444
     -1.56459     11.00351      9.87191         0.004870     -0.002083     -0.009959
     -1.46116      4.95025      9.96631         0.000780     -0.011102     -0.023189
      3.87053      7.78487      9.82175         0.021722     -0.013268     -0.002956
      5.23045      0.76548      5.11863         0.005026     -0.010172     -0.018628
      5.37938      8.65754      0.24251         0.014993     -0.011381     -0.012659
     -3.13062     11.65340      0.15609        -0.003287     -0.009461     -0.007447
     10.40428      3.82271      5.03581         0.000431     -0.007949      0.006250
      5.40976      7.12926      4.89412        -0.004851     -0.004200     -0.011950
     -3.47464      8.14241      9.70020        -0.005777      0.004929     -0.008327
      1.52014      4.81773      9.79591        -0.005528      0.001028      0.014508
      3.14060      4.18441      4.87873         0.000613      0.007934     -0.014249
     10.07748      0.30309     14.57737        -0.000756      0.010099      0.003046
      8.50653      8.99150     14.63166        -0.001938      0.008918     -0.001363
      8.50073      0.97881      4.85796        -0.006275      0.009001      0.005716
      1.70990     11.23455      9.60614        -0.004271      0.003923     -0.004700
      1.55768      3.29498     14.47331        -0.007961      0.003366     -0.000153
      8.40529      6.98828      4.76702         0.001720      0.006319     -0.000863
 -----------------------------------------------------------------------------------
    total drift:                               -0.011431     -0.262187      0.618250


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96616402 eV

  energy  without entropy=    -1008.96616402  energy(sigma->0) =    -1008.96616402
 
 d Force = 0.2527375E-05[-0.960E-06, 0.602E-05]  d Energy =-0.1552212E-04 0.180E-04
 d Force =-0.1974050E-01[-0.197E-01,-0.197E-01]  d Ewald  =-0.2058427E-01 0.844E-03


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


    POTLOK:  cpu time      2.4320: real time      2.4378


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


 stress matrix after NEB project (eV)
     -0.43400      0.12464      0.06828
      0.12157     -0.56313     -0.06647
      0.06912     -0.06337     -0.47656
  FORCES: max atom, RMS     0.053131    0.016586
  FORCE total and by dimension    0.173166    0.045302
  Stress total and by dimension    0.883611    0.563132


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


    WAVPRE:  cpu time      0.0201: real time      0.0203
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45225.70 KBytes
  max/ min on nodes  :       1538.42        989.70

    ORTHCH:  cpu time      0.1728: real time      0.1732
    POTLOK:  cpu time      2.4419: real time      2.4477
    EDDIAG:  cpu time      0.5319: real time      0.5332
     LOOP+:  cpu time     53.4797: real time     53.6131


--------------------------------------- Ionic step       17  -------------------------------------------




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


    TRIAL :  cpu time      3.1177: real time      3.1251
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1262: real time      3.1336

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.1879770E-03  (-0.7338741E-02)
 number of electron     771.0000090 magnetization       1.0000000
 augmentation part      164.3539977 magnetization       0.0527016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.02534656
  Ewald energy   TEWEN  =     -3839.35758305
  -Hartree energ DENC   =    -65607.46080658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.60383869
  PAW double counting   =     84541.88200156   -91976.15063590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.78535211
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96634923 eV

  energy without entropy =    -1008.96634923  energy(sigma->0) =    -1008.96634923


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




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


    TRIAL :  cpu time      3.4586: real time      3.4749
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4597: real time      3.4763

 eigenvalue-minimisations  :  3410
 total energy-change (2. order) :-0.1592081E-03  (-0.1592110E-03)
 number of electron     771.0000090 magnetization       1.0000000
 augmentation part      164.3539977 magnetization       0.0527016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.02534656
  Ewald energy   TEWEN  =     -3839.35758305
  -Hartree energ DENC   =    -65607.46080658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.60383869
  PAW double counting   =     84541.88200156   -91976.15063590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.78551132
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96650844 eV

  energy without entropy =    -1008.96650844  energy(sigma->0) =    -1008.96650844


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




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


    TRIAL :  cpu time      2.8722: real time      2.8797
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8732: real time      2.8811

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) :-0.1635667E-04  (-0.1635501E-04)
 number of electron     771.0000090 magnetization       1.0000000
 augmentation part      164.3539977 magnetization       0.0527016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.02534656
  Ewald energy   TEWEN  =     -3839.35758305
  -Hartree energ DENC   =    -65607.46080658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.60383869
  PAW double counting   =     84541.88200156   -91976.15063590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.78552768
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96652479 eV

  energy without entropy =    -1008.96652479  energy(sigma->0) =    -1008.96652479


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




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


    TRIAL :  cpu time      2.0045: real time      2.0092
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0054: real time      2.0106

 eigenvalue-minimisations  :  1660
 total energy-change (2. order) :-0.9271898E-06  (-0.9269763E-06)
 number of electron     771.0000090 magnetization       1.0000000
 augmentation part      164.3539977 magnetization       0.0527016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.02534656
  Ewald energy   TEWEN  =     -3839.35758305
  -Hartree energ DENC   =    -65607.46080658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.60383869
  PAW double counting   =     84541.88200156   -91976.15063590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.78552860
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96652572 eV

  energy without entropy =    -1008.96652572  energy(sigma->0) =    -1008.96652572


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    TRIAL :  cpu time      1.7575: real time      1.7617
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1552: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      1.9139: real time      1.9189

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.2324814E-06  (-0.2330698E-06)
 number of electron     771.0000097 magnetization       1.0000000
 augmentation part      164.3568985 magnetization       0.0532506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.02534656
  Ewald energy   TEWEN  =     -3839.35758305
  -Hartree energ DENC   =    -65607.46080658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.60383869
  PAW double counting   =     84541.88200156   -91976.15063590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.78552884
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96652595 eV

  energy without entropy =    -1008.96652595  energy(sigma->0) =    -1008.96652595


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4699: real time      0.4710
    SETDIJ:  cpu time      1.8132: real time      1.8175
    TRIAL :  cpu time      2.0077: real time      2.0127
    CORREC:  cpu time      3.3786: real time      3.3869
    CHARGE:  cpu time      0.1917: real time      0.1921
    --------------------------------------------
      LOOP:  cpu time      7.8620: real time      7.8815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3505024E-03  (-0.5941357E-04)
 number of electron     771.0000097 magnetization       1.0000000
 augmentation part      164.3588000 magnetization       0.0533041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.02534656
  Ewald energy   TEWEN  =     -3839.35758305
  -Hartree energ DENC   =    -65601.91576040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.28336778
  PAW double counting   =     84553.69504772   -91988.24913836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.72429730
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96617545 eV

  energy without entropy =    -1008.96617545  energy(sigma->0) =    -1008.96617545


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5444: real time      0.5457
    SETDIJ:  cpu time      1.9516: real time      1.9562
    TRIAL :  cpu time      1.9809: real time      1.9858
    CORREC:  cpu time      2.8710: real time      2.8778
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.5079: real time      7.5260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5663189E-04  ( 0.6687508E-04)
 number of electron     771.0000097 magnetization       1.0000000
 augmentation part      164.3590698 magnetization       0.0533390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.02534656
  Ewald energy   TEWEN  =     -3839.35758305
  -Hartree energ DENC   =    -65602.37891905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.30393895
  PAW double counting   =     84553.93370909   -91988.66008693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.10947925
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96623208 eV

  energy without entropy =    -1008.96623208  energy(sigma->0) =    -1008.96623208


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4844: real time      0.4855
    SETDIJ:  cpu time      1.9060: real time      1.9105
    TRIAL :  cpu time      2.0008: real time      2.0058
    CORREC:  cpu time      2.9406: real time      2.9475
    CHARGE:  cpu time      0.1561: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.4887: real time      7.5070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5200460E-04  ( 0.6854421E-03)
 number of electron     771.0000097 magnetization       1.0000000
 augmentation part      164.3590118 magnetization       0.0532677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.02534656
  Ewald energy   TEWEN  =     -3839.35758305
  -Hartree energ DENC   =    -65602.80282206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.33147274
  PAW double counting   =     84553.17691383   -91987.86177145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.75468226
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96628409 eV

  energy without entropy =    -1008.96628409  energy(sigma->0) =    -1008.96628409


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




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4766: real time      0.4778
    SETDIJ:  cpu time      1.9089: real time      1.9134
    TRIAL :  cpu time      1.9386: real time      1.9434
    CORREC:  cpu time      2.8394: real time      2.8461
    CHARGE:  cpu time      0.1549: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.3195: real time      7.3372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3009618E-04  ( 0.1002700E-03)
 number of electron     771.0000097 magnetization       1.0000000
 augmentation part      164.3615769 magnetization       0.0531530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.02534656
  Ewald energy   TEWEN  =     -3839.35758305
  -Hartree energ DENC   =    -65602.90941894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.34283910
  PAW double counting   =     84552.46155657   -91987.05487319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.75102284
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96631418 eV

  energy without entropy =    -1008.96631418  energy(sigma->0) =    -1008.96631418


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




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4708: real time      0.4719
    SETDIJ:  cpu time      1.9450: real time      1.9495
    TRIAL :  cpu time      1.9830: real time      1.9880
    CORREC:  cpu time      3.3351: real time      3.3432
    CHARGE:  cpu time      0.1915: real time      0.1919
    --------------------------------------------
      LOOP:  cpu time      7.9263: real time      7.9458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7306329E-04  (-0.6104254E-05)
 number of electron     771.0000097 magnetization       1.0000000
 augmentation part      164.3624942 magnetization       0.0531883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.02534656
  Ewald energy   TEWEN  =     -3839.35758305
  -Hartree energ DENC   =    -65603.71905354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39388383
  PAW double counting   =     84551.10850365   -91985.71472135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.97960495
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96638724 eV

  energy without entropy =    -1008.96638724  energy(sigma->0) =    -1008.96638724


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




--------------------------------------- Iteration     17(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5585: real time      0.5598
    SETDIJ:  cpu time      1.9275: real time      1.9320
    TRIAL :  cpu time      2.0090: real time      2.0180
    CORREC:  cpu time      3.3983: real time      3.4065
    EDDIAG:  cpu time      0.6049: real time      0.6063
    CHARGE:  cpu time      0.1955: real time      0.1959
    --------------------------------------------
      LOOP:  cpu time      8.6944: real time      8.7199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6117305E-05  (-0.6037651E-05)
 number of electron     771.0000097 magnetization       1.0000000
 augmentation part      164.3630357 magnetization       0.0532229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.02534656
  Ewald energy   TEWEN  =     -3839.35758305
  -Hartree energ DENC   =    -65603.98342435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.40878831
  PAW double counting   =     84550.87178496   -91985.51216484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.69598254
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96639336 eV

  energy without entropy =    -1008.96639336  energy(sigma->0) =    -1008.96639336


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


  average scaling for gradient   0.7241


 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 -85.8978       2 -53.9264       3 -54.2133       4 -54.2325       5 -53.7852
       6 -51.7265       7 -51.9420       8 -52.4295       9 -51.7239      10-106.0312
      11-105.9127      12-105.5058      13-105.8779      14-105.4005      15-106.0366
      16-104.8057      17-106.0241      18-105.3538      19-105.6718      20-105.8170
      21-105.3508      22-104.7930      23-105.6278      24 -84.9028      25 -85.5378
      26 -85.2286      27 -86.0647      28 -85.4302      29 -85.2456      30 -85.0375
      31 -85.2894      32 -86.1374      33 -85.5281      34 -84.9026      35 -85.1863
      36 -85.0814      37 -85.4356      38-125.3230      39-125.5253      40-126.2663
      41-123.5516      42-125.5551      43-126.8481      44-125.2911      45-125.5809
      46-125.3139      47-125.5274      48-125.3933      49-123.9607      50-124.2767
      51-126.8859      52-123.5000      53-125.5833      54-125.2626      55-126.2120
      56-125.0624      57-125.6052      58-125.3741      59-123.4782      60-125.4878
      61-126.7625      62-124.1341      63-126.2509      64-125.3444      65-123.4635
      66-126.2877      67-123.8137      68-125.4133      69-125.3448      70-126.7956
      71-125.4210      72-125.0559      73-125.6170      74-125.0614      75-125.5882
      76-125.3406      77-125.0846      78-126.0648      79-125.9241      80-125.0829
      81-125.6699      82-125.6581      83-125.3005      84-125.0550      85-125.5477
      86-125.1135      87-125.3160      88-125.0595      89-125.3179      90-125.2879
      91-125.1098      92-125.3193      93-126.6374      94-125.1939      95-124.8568
      96-125.9293      97-125.4749      98-125.3505      99-123.6835     100-126.2206
     101-123.6849     102-126.3147     103-123.7948     104-125.3726     105-125.2916
     106-126.6366     107-125.9767     108-125.4443     109-125.1321
 
 
 
 E-fermi :   1.7199     XC(G=0):  -6.4959     alpha+bet : -5.9042

 Fermi energy:         1.7198991808

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1783      1.00000
      2    -140.1641      1.00000
      3    -139.8709      1.00000
      4    -139.7314      1.00000
      5    -138.3646      1.00000
      6    -137.8771      1.00000
      7    -137.6598      1.00000
      8    -137.6581      1.00000
      9    -113.2848      1.00000
     10    -106.8607      1.00000
     11    -106.8555      1.00000
     12    -106.8490      1.00000
     13    -106.7353      1.00000
     14    -106.7024      1.00000
     15    -106.6412      1.00000
     16    -106.4952      1.00000
     17    -106.4523      1.00000
     18    -106.3294      1.00000
     19    -106.2228      1.00000
     20    -106.1768      1.00000
     21    -106.1741      1.00000
     22    -105.6296      1.00000
     23    -105.6168      1.00000
     24     -94.4313      1.00000
     25     -94.4134      1.00000
     26     -94.4116      1.00000
     27     -94.3948      1.00000
     28     -94.3470      1.00000
     29     -94.3315      1.00000
     30     -94.1109      1.00000
     31     -94.1010      1.00000
     32     -94.0576      1.00000
     33     -93.9708      1.00000
     34     -93.9598      1.00000
     35     -93.9124      1.00000
     36     -92.6060      1.00000
     37     -92.5805      1.00000
     38     -92.5577      1.00000
     39     -92.1262      1.00000
     40     -92.0828      1.00000
     41     -92.0684      1.00000
     42     -91.9210      1.00000
     43     -91.9183      1.00000
     44     -91.8578      1.00000
     45     -91.8562      1.00000
     46     -91.8476      1.00000
     47     -91.8462      1.00000
     48     -69.2584      1.00000
     49     -69.1846      1.00000
     50     -69.1333      1.00000
     51     -66.6022      1.00000
     52     -66.5953      1.00000
     53     -66.5949      1.00000
     54     -66.5882      1.00000
     55     -66.5835      1.00000
     56     -66.5825      1.00000
     57     -66.5789      1.00000
     58     -66.5746      1.00000
     59     -66.5564      1.00000
     60     -66.4767      1.00000
     61     -66.4687      1.00000
     62     -66.4484      1.00000
     63     -66.4442      1.00000
     64     -66.4338      1.00000
     65     -66.4146      1.00000
     66     -66.3970      1.00000
     67     -66.3700      1.00000
     68     -66.3420      1.00000
     69     -66.2510      1.00000
     70     -66.2257      1.00000
     71     -66.2032      1.00000
     72     -66.1942      1.00000
     73     -66.1927      1.00000
     74     -66.1454      1.00000
     75     -66.0855      1.00000
     76     -66.0651      1.00000
     77     -66.0239      1.00000
     78     -65.9798      1.00000
     79     -65.9607      1.00000
     80     -65.9328      1.00000
     81     -65.9308      1.00000
     82     -65.9151      1.00000
     83     -65.9112      1.00000
     84     -65.9078      1.00000
     85     -65.8726      1.00000
     86     -65.8690      1.00000
     87     -65.4003      1.00000
     88     -65.3887      1.00000
     89     -65.3607      1.00000
     90     -65.3444      1.00000
     91     -65.3120      1.00000
     92     -65.3012      1.00000
     93     -25.6830      1.00000
     94     -25.3657      1.00000
     95     -24.9712      1.00000
     96     -24.9629      1.00000
     97     -24.9447      1.00000
     98     -24.8938      1.00000
     99     -24.6928      1.00000
    100     -24.6430      1.00000
    101     -24.5497      1.00000
    102     -24.4927      1.00000
    103     -24.3427      1.00000
    104     -24.3155      1.00000
    105     -24.2021      1.00000
    106     -24.1788      1.00000
    107     -23.9269      1.00000
    108     -23.3556      1.00000
    109     -23.3154      1.00000
    110     -23.1766      1.00000
    111     -23.1199      1.00000
    112     -22.9547      1.00000
    113     -22.8897      1.00000
    114     -22.8627      1.00000
    115     -22.7229      1.00000
    116     -22.6474      1.00000
    117     -22.5930      1.00000
    118     -22.5512      1.00000
    119     -22.5086      1.00000
    120     -22.4380      1.00000
    121     -22.3864      1.00000
    122     -22.3425      1.00000
    123     -22.2903      1.00000
    124     -22.2582      1.00000
    125     -22.2526      1.00000
    126     -22.2363      1.00000
    127     -22.2247      1.00000
    128     -22.1818      1.00000
    129     -22.1556      1.00000
    130     -22.1252      1.00000
    131     -22.0294      1.00000
    132     -22.0002      1.00000
    133     -21.9875      1.00000
    134     -21.9834      1.00000
    135     -21.9762      1.00000
    136     -21.9738      1.00000
    137     -21.9561      1.00000
    138     -21.9438      1.00000
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    519       9.4010      0.00000
    520       9.4559      0.00000
 Fermi energy:         1.7198991808

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1783      1.00000
      2    -140.1640      1.00000
      3    -139.8708      1.00000
      4    -139.7315      1.00000
      5    -138.3638      1.00000
      6    -137.8771      1.00000
      7    -137.6599      1.00000
      8    -137.6580      1.00000
      9    -113.1484      1.00000
     10    -106.8607      1.00000
     11    -106.8555      1.00000
     12    -106.8485      1.00000
     13    -106.7353      1.00000
     14    -106.7024      1.00000
     15    -106.6412      1.00000
     16    -106.4952      1.00000
     17    -106.4523      1.00000
     18    -106.3294      1.00000
     19    -106.2228      1.00000
     20    -106.1768      1.00000
     21    -106.1741      1.00000
     22    -105.6296      1.00000
     23    -105.6168      1.00000
     24     -94.4313      1.00000
     25     -94.4134      1.00000
     26     -94.4115      1.00000
     27     -94.3948      1.00000
     28     -94.3470      1.00000
     29     -94.3315      1.00000
     30     -94.1109      1.00000
     31     -94.1011      1.00000
     32     -94.0575      1.00000
     33     -93.9707      1.00000
     34     -93.9597      1.00000
     35     -93.9124      1.00000
     36     -92.6058      1.00000
     37     -92.5808      1.00000
     38     -92.5573      1.00000
     39     -92.1262      1.00000
     40     -92.0828      1.00000
     41     -92.0685      1.00000
     42     -91.9209      1.00000
     43     -91.9183      1.00000
     44     -91.8578      1.00000
     45     -91.8562      1.00000
     46     -91.8476      1.00000
     47     -91.8462      1.00000
     48     -69.0893      1.00000
     49     -69.0446      1.00000
     50     -69.0008      1.00000
     51     -66.6022      1.00000
     52     -66.5953      1.00000
     53     -66.5943      1.00000
     54     -66.5882      1.00000
     55     -66.5835      1.00000
     56     -66.5818      1.00000
     57     -66.5789      1.00000
     58     -66.5746      1.00000
     59     -66.5554      1.00000
     60     -66.4767      1.00000
     61     -66.4687      1.00000
     62     -66.4484      1.00000
     63     -66.4442      1.00000
     64     -66.4338      1.00000
     65     -66.4146      1.00000
     66     -66.3969      1.00000
     67     -66.3699      1.00000
     68     -66.3419      1.00000
     69     -66.2510      1.00000
     70     -66.2257      1.00000
     71     -66.2032      1.00000
     72     -66.1942      1.00000
     73     -66.1927      1.00000
     74     -66.1454      1.00000
     75     -66.0854      1.00000
     76     -66.0651      1.00000
     77     -66.0239      1.00000
     78     -65.9798      1.00000
     79     -65.9607      1.00000
     80     -65.9328      1.00000
     81     -65.9308      1.00000
     82     -65.9151      1.00000
     83     -65.9112      1.00000
     84     -65.9078      1.00000
     85     -65.8726      1.00000
     86     -65.8690      1.00000
     87     -65.4003      1.00000
     88     -65.3886      1.00000
     89     -65.3607      1.00000
     90     -65.3443      1.00000
     91     -65.3119      1.00000
     92     -65.3011      1.00000
     93     -25.6827      1.00000
     94     -25.3654      1.00000
     95     -24.9710      1.00000
     96     -24.9626      1.00000
     97     -24.9445      1.00000
     98     -24.8937      1.00000
     99     -24.6920      1.00000
    100     -24.6409      1.00000
    101     -24.5493      1.00000
    102     -24.4910      1.00000
    103     -24.3426      1.00000
    104     -24.3155      1.00000
    105     -24.2020      1.00000
    106     -24.1785      1.00000
    107     -23.9268      1.00000
    108     -23.3551      1.00000
    109     -23.3152      1.00000
    110     -23.1757      1.00000
    111     -23.1188      1.00000
    112     -22.9539      1.00000
    113     -22.8896      1.00000
    114     -22.8626      1.00000
    115     -22.7217      1.00000
    116     -22.6471      1.00000
    117     -22.5924      1.00000
    118     -22.5502      1.00000
    119     -22.5078      1.00000
    120     -22.4362      1.00000
    121     -22.3862      1.00000
    122     -22.3425      1.00000
    123     -22.2803      1.00000
    124     -22.2555      1.00000
    125     -22.2525      1.00000
    126     -22.2351      1.00000
    127     -22.2247      1.00000
    128     -22.1816      1.00000
    129     -22.1554      1.00000
    130     -22.1216      1.00000
    131     -22.0283      1.00000
    132     -21.9991      1.00000
    133     -21.9870      1.00000
    134     -21.9829      1.00000
    135     -21.9736      1.00000
    136     -21.9723      1.00000
    137     -21.9553      1.00000
    138     -21.9437      1.00000
    139     -21.9154      1.00000
    140     -21.9035      1.00000
    141     -21.8922      1.00000
    142     -21.8619      1.00000
    143     -21.8464      1.00000
    144     -21.8164      1.00000
    145     -21.8139      1.00000
    146     -21.7681      1.00000
    147     -21.7574      1.00000
    148     -21.7468      1.00000
    149     -21.7238      1.00000
    150     -21.6993      1.00000
    151     -21.6715      1.00000
    152     -21.6606      1.00000
    153     -21.2689      1.00000
    154     -20.7426      1.00000
    155     -20.6138      1.00000
    156     -20.5517      1.00000
    157     -20.4430      1.00000
    158     -20.3629      1.00000
    159     -20.0390      1.00000
    160     -19.9876      1.00000
    161     -19.8153      1.00000
    162     -19.7625      1.00000
    163     -19.7106      1.00000
    164     -19.5484      1.00000
    165     -14.1153      1.00000
    166     -13.2894      1.00000
    167     -13.2529      1.00000
    168     -13.1615      1.00000
    169     -13.0331      1.00000
    170     -12.6079      1.00000
    171     -12.1901      1.00000
    172     -12.1351      1.00000
    173     -12.0852      1.00000
    174     -12.0297      1.00000
    175     -11.8232      1.00000
    176     -11.8108      1.00000
    177     -11.7770      1.00000
    178     -11.5184      1.00000
    179     -11.3985      1.00000
    180     -10.8372      1.00000
    181     -10.8251      1.00000
    182     -10.7829      1.00000
    183     -10.7044      1.00000
    184     -10.4841      1.00000
    185     -10.3132      1.00000
    186     -10.2567      1.00000
    187     -10.2200      1.00000
    188     -10.1572      1.00000
    189     -10.0328      1.00000
    190      -9.9987      1.00000
    191      -9.9588      1.00000
    192      -9.8708      1.00000
    193      -9.7866      1.00000
    194      -9.7745      1.00000
    195      -9.7112      1.00000
    196      -9.5717      1.00000
    197      -9.5407      1.00000
    198      -9.5134      1.00000
    199      -9.4088      1.00000
    200      -9.3635      1.00000
    201      -9.3260      1.00000
    202      -9.2584      1.00000
    203      -9.1623      1.00000
    204      -9.1426      1.00000
    205      -9.0788      1.00000
    206      -9.0383      1.00000
    207      -9.0027      1.00000
    208      -8.9210      1.00000
    209      -8.9129      1.00000
    210      -8.8861      1.00000
    211      -8.8523      1.00000
    212      -8.8452      1.00000
    213      -8.8298      1.00000
    214      -8.7956      1.00000
    215      -8.7265      1.00000
    216      -8.6695      1.00000
    217      -8.5869      1.00000
    218      -8.5442      1.00000
    219      -8.5094      1.00000
    220      -8.4615      1.00000
    221      -8.4380      1.00000
    222      -8.4076      1.00000
    223      -8.2880      1.00000
    224      -8.2260      1.00000
    225      -7.9707      1.00000
    226      -7.9469      1.00000
    227      -7.6130      1.00000
    228      -7.5917      1.00000
    229      -7.4229      1.00000
    230      -7.3726      1.00000
    231      -7.3627      1.00000
    232      -7.3139      1.00000
    233      -7.1567      1.00000
    234      -7.1393      1.00000
    235      -7.0716      1.00000
    236      -7.0401      1.00000
    237      -7.0052      1.00000
    238      -6.9585      1.00000
    239      -6.8498      1.00000
    240      -6.8208      1.00000
    241      -6.7652      1.00000
    242      -6.7157      1.00000
    243      -6.6660      1.00000
    244      -6.6346      1.00000
    245      -6.6105      1.00000
    246      -6.5702      1.00000
    247      -6.5510      1.00000
    248      -6.5327      1.00000
    249      -6.5169      1.00000
    250      -6.4906      1.00000
    251      -6.4835      1.00000
    252      -6.4678      1.00000
    253      -6.4284      1.00000
    254      -6.4011      1.00000
    255      -6.3838      1.00000
    256      -6.3693      1.00000
    257      -6.3646      1.00000
    258      -6.3163      1.00000
    259      -6.2922      1.00000
    260      -6.2858      1.00000
    261      -6.2578      1.00000
    262      -6.1821      1.00000
    263      -6.1452      1.00000
    264      -6.1058      1.00000
    265      -6.0904      1.00000
    266      -5.9788      1.00000
    267      -5.9274      1.00000
    268      -5.8941      1.00000
    269      -5.8688      1.00000
    270      -5.8556      1.00000
    271      -5.8503      1.00000
    272      -5.8290      1.00000
    273      -5.8041      1.00000
    274      -5.7881      1.00000
    275      -5.7485      1.00000
    276      -5.7137      1.00000
    277      -5.7047      1.00000
    278      -5.5864      1.00000
    279      -5.5220      1.00000
    280      -5.4918      1.00000
    281      -5.4733      1.00000
    282      -5.4529      1.00000
    283      -5.4385      1.00000
    284      -5.4123      1.00000
    285      -5.4008      1.00000
    286      -5.3591      1.00000
    287      -5.3549      1.00000
    288      -5.3407      1.00000
    289      -5.3289      1.00000
    290      -5.2950      1.00000
    291      -5.2773      1.00000
    292      -5.2577      1.00000
    293      -5.2405      1.00000
    294      -5.1940      1.00000
    295      -5.1598      1.00000
    296      -5.1542      1.00000
    297      -5.1444      1.00000
    298      -5.1290      1.00000
    299      -5.1176      1.00000
    300      -5.1128      1.00000
    301      -5.1005      1.00000
    302      -5.0879      1.00000
    303      -5.0703      1.00000
    304      -5.0410      1.00000
    305      -5.0189      1.00000
    306      -5.0036      1.00000
    307      -4.9672      1.00000
    308      -4.9604      1.00000
    309      -4.9202      1.00000
    310      -4.8738      1.00000
    311      -4.8633      1.00000
    312      -4.7856      1.00000
    313      -4.7719      1.00000
    314      -4.7088      1.00000
    315      -4.6647      1.00000
    316      -4.6485      1.00000
    317      -4.6261      1.00000
    318      -4.5862      1.00000
    319      -4.5372      1.00000
    320      -4.5174      1.00000
    321      -4.5063      1.00000
    322      -4.4767      1.00000
    323      -4.3981      1.00000
    324      -4.3487      1.00000
    325      -4.3436      1.00000
    326      -4.3013      1.00000
    327      -4.2985      1.00000
    328      -4.2808      1.00000
    329      -4.2240      1.00000
    330      -4.2147      1.00000
    331      -4.1872      1.00000
    332      -4.1690      1.00000
    333      -4.1293      1.00000
    334      -4.1042      1.00000
    335      -4.0840      1.00000
    336      -4.0614      1.00000
    337      -4.0476      1.00000
    338      -4.0363      1.00000
    339      -4.0263      1.00000
    340      -4.0066      1.00000
    341      -4.0011      1.00000
    342      -3.9528      1.00000
    343      -3.9256      1.00000
    344      -3.9083      1.00000
    345      -3.8777      1.00000
    346      -3.8544      1.00000
    347      -3.8486      1.00000
    348      -3.8232      1.00000
    349      -3.8062      1.00000
    350      -3.7980      1.00000
    351      -3.7842      1.00000
    352      -3.7397      1.00000
    353      -3.6715      1.00000
    354      -3.6565      1.00000
    355      -3.6231      1.00000
    356      -3.5969      1.00000
    357      -3.5580      1.00000
    358      -3.5377      1.00000
    359      -3.5092      1.00000
    360      -3.4893      1.00000
    361      -3.4517      1.00000
    362      -3.4043      1.00000
    363      -3.3790      1.00000
    364      -3.3706      1.00000
    365      -3.3695      1.00000
    366      -3.3216      1.00000
    367      -3.3039      1.00000
    368      -3.2554      1.00000
    369      -3.2393      1.00000
    370      -3.1939      1.00000
    371      -3.0218      1.00000
    372      -2.9276      1.00000
    373      -2.8691      1.00000
    374      -2.7707      1.00000
    375      -2.6626      1.00000
    376      -2.6255      1.00000
    377      -2.5966      1.00000
    378      -2.5291      1.00000
    379      -2.2103      1.00000
    380      -2.1324      1.00000
    381       0.3378      1.00000
    382       0.3839      1.00000
    383       0.3928      1.00000
    384       0.4381      1.00000
    385       0.6406      1.00000
    386       2.7056      0.00000
    387       3.4504      0.00000
    388       4.0417      0.00000
    389       4.1460      0.00000
    390       4.5577      0.00000
    391       4.6377      0.00000
    392       4.7084      0.00000
    393       4.7527      0.00000
    394       4.8850      0.00000
    395       5.0973      0.00000
    396       5.1742      0.00000
    397       5.2575      0.00000
    398       5.2854      0.00000
    399       5.3369      0.00000
    400       5.4129      0.00000
    401       5.4816      0.00000
    402       5.4970      0.00000
    403       5.5669      0.00000
    404       5.5867      0.00000
    405       5.6314      0.00000
    406       5.7012      0.00000
    407       5.9517      0.00000
    408       6.0346      0.00000
    409       6.1060      0.00000
    410       6.1722      0.00000
    411       6.1864      0.00000
    412       6.2344      0.00000
    413       6.2809      0.00000
    414       6.3242      0.00000
    415       6.3728      0.00000
    416       6.4225      0.00000
    417       6.4760      0.00000
    418       6.4815      0.00000
    419       6.5442      0.00000
    420       6.5641      0.00000
    421       6.5935      0.00000
    422       6.6078      0.00000
    423       6.6704      0.00000
    424       6.7079      0.00000
    425       6.7612      0.00000
    426       6.7785      0.00000
    427       6.8001      0.00000
    428       6.8307      0.00000
    429       6.8399      0.00000
    430       6.8668      0.00000
    431       6.8959      0.00000
    432       6.9257      0.00000
    433       6.9307      0.00000
    434       6.9382      0.00000
    435       6.9658      0.00000
    436       6.9863      0.00000
    437       7.0066      0.00000
    438       7.0403      0.00000
    439       7.0732      0.00000
    440       7.1004      0.00000
    441       7.1362      0.00000
    442       7.1568      0.00000
    443       7.1947      0.00000
    444       7.2157      0.00000
    445       7.2769      0.00000
    446       7.2831      0.00000
    447       7.3088      0.00000
    448       7.3541      0.00000
    449       7.3577      0.00000
    450       7.3846      0.00000
    451       7.4100      0.00000
    452       7.4414      0.00000
    453       7.4922      0.00000
    454       7.5047      0.00000
    455       7.5240      0.00000
    456       7.5469      0.00000
    457       7.5911      0.00000
    458       7.6265      0.00000
    459       7.6339      0.00000
    460       7.6415      0.00000
    461       7.6677      0.00000
    462       7.7164      0.00000
    463       7.7256      0.00000
    464       7.7363      0.00000
    465       7.7867      0.00000
    466       7.7925      0.00000
    467       7.8357      0.00000
    468       7.8456      0.00000
    469       7.8593      0.00000
    470       7.9330      0.00000
    471       7.9468      0.00000
    472       7.9580      0.00000
    473       7.9995      0.00000
    474       8.0343      0.00000
    475       8.0628      0.00000
    476       8.0981      0.00000
    477       8.1060      0.00000
    478       8.1306      0.00000
    479       8.1532      0.00000
    480       8.2131      0.00000
    481       8.2508      0.00000
    482       8.2656      0.00000
    483       8.2686      0.00000
    484       8.2943      0.00000
    485       8.3566      0.00000
    486       8.3969      0.00000
    487       8.4063      0.00000
    488       8.4390      0.00000
    489       8.4827      0.00000
    490       8.5409      0.00000
    491       8.5611      0.00000
    492       8.5936      0.00000
    493       8.6067      0.00000
    494       8.6576      0.00000
    495       8.6671      0.00000
    496       8.7290      0.00000
    497       8.7414      0.00000
    498       8.7522      0.00000
    499       8.7722      0.00000
    500       8.8277      0.00000
    501       8.8356      0.00000
    502       8.8712      0.00000
    503       8.8874      0.00000
    504       8.9009      0.00000
    505       8.9216      0.00000
    506       8.9514      0.00000
    507       8.9887      0.00000
    508       9.0061      0.00000
    509       9.0336      0.00000
    510       9.1294      0.00000
    511       9.1484      0.00000
    512       9.2069      0.00000
    513       9.2408      0.00000
    514       9.2542      0.00000
    515       9.2675      0.00000
    516       9.2837      0.00000
    517       9.3351      0.00000
    518       9.3631      0.00000
    519       9.4151      0.00000
    520       9.4628      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
-79.952  15.923 -16.220  -0.014   0.013  -0.002  -0.013   0.011
 15.923   3.732  -6.565   0.009  -0.002  -0.006   0.009  -0.001
-16.220  -6.565  15.485  -0.011   0.003   0.008  -0.003   0.002
 -0.014   0.009  -0.011 -72.765  -0.012  -0.004 -63.448  -0.010
  0.013  -0.002   0.003  -0.012 -72.798  -0.009  -0.010 -63.478
 -0.002  -0.006   0.008  -0.004  -0.009 -72.774  -0.004  -0.007
 -0.013   0.009  -0.003 -63.448  -0.010  -0.004 -55.378  -0.008
  0.011  -0.001   0.002  -0.010 -63.478  -0.007  -0.008 -55.403
 -0.002  -0.006   0.005  -0.004  -0.007 -63.455  -0.004  -0.006
 -0.038  -0.013   0.048   8.854  -0.006  -0.001   5.241  -0.005
  0.004  -0.002   0.006  -0.006   8.848  -0.007  -0.005   5.242
  0.022   0.013  -0.028  -0.001  -0.007   8.853   0.007  -0.007
 -0.008  -0.002  -0.044   0.003   0.001  -0.020  -0.000   0.001
 -0.013   0.002  -0.003   0.009  -0.019   0.001   0.008  -0.017
 -0.020  -0.001  -0.025   0.011   0.012   0.000   0.008   0.010
 -0.009   0.003  -0.004   0.001   0.004   0.008   0.001   0.004
 -0.004   0.001   0.012   0.018  -0.000   0.000   0.017  -0.000
 -0.020  -0.011   0.081  -0.017  -0.000   0.037  -0.014  -0.000
  0.011  -0.002   0.003  -0.006   0.016  -0.000  -0.005   0.017
 -0.000  -0.007   0.049  -0.018  -0.007   0.014  -0.016  -0.006
  0.011  -0.002  -0.003  -0.000   0.000  -0.006  -0.000  -0.002
  0.010   0.002  -0.023  -0.010  -0.000  -0.007  -0.013  -0.000
  0.033   0.035  -0.013   0.032  -0.000  -0.051   0.031  -0.001
 -0.009   0.001  -0.002   0.003  -0.017  -0.000   0.002  -0.015
  0.013   0.022  -0.010   0.025   0.002  -0.028   0.024   0.001
 -0.011  -0.001  -0.001  -0.000   0.001   0.004  -0.001  -0.000
 -0.011  -0.009   0.002   0.009   0.000   0.017   0.007   0.001
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.005  -0.000
  0.000   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.008   0.001  -0.022  -0.002   0.000  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.001   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.010   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.012  -0.000   0.033   0.001  -0.022   0.026   0.001
 -0.001  -0.001   0.000   0.004   0.017   0.005   0.003   0.017
  0.004   0.006   0.001   0.001   0.006   0.017   0.004   0.005
 -0.002  -0.001   0.000  -0.002   0.023  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.003  -0.008   0.013   0.002
  0.001   0.001   0.000  -0.003  -0.001   0.000  -0.002  -0.002
 -0.001  -0.004  -0.002  -0.006  -0.001  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.921  15.884 -16.218   0.000   0.013  -0.021   0.001   0.011
 15.884   3.754  -6.501   0.001  -0.001   0.005  -0.000  -0.001
-16.218  -6.501  15.865   0.028   0.002  -0.035   0.016   0.003
  0.000   0.001   0.028 -72.663  -0.004   0.015 -63.364  -0.003
  0.013  -0.001   0.002  -0.004 -72.687  -0.002  -0.003 -63.393
 -0.021   0.005  -0.035   0.015  -0.002 -72.683   0.002  -0.002
  0.001  -0.000   0.016 -63.364  -0.003   0.002 -55.305  -0.003
  0.011  -0.001   0.003  -0.003 -63.393  -0.002  -0.003 -55.336
 -0.020   0.006  -0.020   0.002  -0.002 -63.375  -0.006  -0.002
  0.007   0.001  -0.033   8.873   0.000   0.110   5.261   0.001
  0.003  -0.003   0.009   0.000   8.945   0.000   0.001   5.342
 -0.031  -0.005   0.049   0.110   0.000   8.813   0.121   0.000
  0.008  -0.057   0.067  -0.013   0.000   0.000  -0.009   0.000
 -0.004  -0.000   0.001   0.009  -0.021   0.000   0.008  -0.020
 -0.013  -0.031   0.037   0.002   0.011   0.014   0.003   0.010
 -0.002  -0.000   0.002   0.000   0.007   0.009   0.000   0.010
 -0.008   0.015  -0.017   0.024  -0.000  -0.003   0.024  -0.000
 -0.092   0.029   0.125   0.015   0.001  -0.000   0.013   0.000
  0.002  -0.000   0.000  -0.006   0.012   0.001  -0.005   0.009
 -0.039   0.015   0.074  -0.001  -0.006  -0.010  -0.001  -0.005
  0.002   0.000  -0.003   0.001   0.004  -0.007   0.000   0.006
  0.030  -0.008  -0.035  -0.013  -0.000   0.006  -0.010  -0.000
  0.168   0.071  -0.035  -0.041  -0.001   0.028  -0.040  -0.001
 -0.000   0.001   0.000   0.002   0.016  -0.001   0.001   0.017
  0.088   0.043  -0.023  -0.015  -0.001   0.022  -0.015  -0.002
 -0.001  -0.000  -0.000  -0.001  -0.033   0.004  -0.001  -0.034
 -0.048  -0.018   0.008  -0.014   0.001  -0.030  -0.016   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.000
  0.001   0.000  -0.002   0.000  -0.018  -0.000   0.000  -0.013
 -0.002  -0.001  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.001  -0.017   0.001   0.001  -0.012
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.014  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.001   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.023  -0.000
 -0.008   0.002  -0.008  -0.060  -0.002   0.084  -0.061  -0.002
 -0.001  -0.001  -0.000  -0.000   0.007   0.000  -0.000   0.018
  0.004  -0.002   0.003   0.044   0.003  -0.042   0.048   0.003
 -0.002  -0.002  -0.000  -0.002   0.016  -0.003  -0.002   0.023
 -0.010  -0.002  -0.006  -0.042   0.000   0.061  -0.044   0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.002   0.003  -0.002  -0.037   0.002   0.037  -0.049   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.122  -0.001   0.115   0.011  -0.015  -0.123  -0.012   0.016   0.005   0.000  -0.002   0.260   0.005   0.164  -0.004
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.115  -0.002   2.354  -0.010  -0.403  -0.393   0.011   0.430   0.012  -0.000  -0.011  -0.052   0.011  -0.036   0.003
 -0.000   0.011   0.000  -0.010   2.029   0.013   0.011  -0.048  -0.014  -0.000   0.003   0.000   0.012  -0.014   0.032   0.075
 -0.001  -0.015   0.002  -0.403   0.013   2.542   0.430  -0.014  -0.595  -0.011   0.000   0.016   0.111   0.005   0.072   0.002
 -0.000  -0.123   0.002  -0.393   0.011   0.430   0.440  -0.012  -0.459  -0.012   0.000   0.012   0.057  -0.011   0.040  -0.003
  0.000  -0.012  -0.000   0.011  -0.048  -0.014  -0.012   0.074   0.015   0.000  -0.002  -0.000  -0.013   0.016  -0.034  -0.082
  0.001   0.016  -0.002   0.430  -0.014  -0.595  -0.459   0.015   0.655   0.012  -0.000  -0.017  -0.121  -0.005  -0.079  -0.002
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.012   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.016   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002  -0.000
  0.001   0.260  -0.000  -0.052   0.012   0.111   0.057  -0.013  -0.121  -0.002   0.000   0.003   1.911  -0.003  -0.053  -0.005
  0.000   0.005   0.000   0.011  -0.014   0.005  -0.011   0.016  -0.005   0.000  -0.001   0.000  -0.003   2.004  -0.000  -0.002
  0.000   0.164  -0.000  -0.036   0.032   0.072   0.040  -0.034  -0.079  -0.001   0.001   0.002  -0.053  -0.000   1.967  -0.005
 -0.000  -0.004   0.000   0.003   0.075   0.002  -0.003  -0.082  -0.002   0.000   0.003  -0.000  -0.005  -0.002  -0.005   1.998
 -0.000  -0.065   0.000   0.035  -0.008  -0.024  -0.039   0.008   0.026   0.002  -0.000  -0.000   0.022  -0.000   0.012  -0.000
  0.001  -0.019  -0.000   0.041  -0.001  -0.051  -0.045   0.001   0.055   0.001  -0.000  -0.001  -0.008   0.000   0.002   0.001
 -0.000  -0.000  -0.000   0.001  -0.003  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.012  -0.000   0.001
  0.001  -0.011  -0.000   0.023   0.000  -0.031  -0.025  -0.000   0.033   0.001   0.000  -0.001   0.002  -0.000  -0.007   0.001
 -0.000   0.003   0.000  -0.000   0.004   0.001   0.000  -0.005  -0.001   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.006   0.001   0.021   0.006  -0.001  -0.023  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.007  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003   0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.000  -0.019   0.000   0.031   0.017  -0.001  -0.025  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.001   0.001  -0.003  -0.001  -0.000   0.000   0.000  -0.001  -0.005   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.013  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.002   0.005   0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002
 -0.001  -0.000   0.000  -0.013  -0.000   0.019   0.012  -0.000  -0.016  -0.000   0.000   0.000  -0.001  -0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.000   0.001   0.000  -0.016   0.000   0.005   0.011  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.638  -0.001   0.320  -0.015  -0.322  -0.349   0.017   0.351   0.010  -0.000  -0.010  -0.242  -0.006  -0.137  -0.010
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.320  -0.001   0.144  -0.004  -0.136  -0.158   0.005   0.155   0.004  -0.000  -0.004  -0.113  -0.002  -0.065  -0.004
 -0.000  -0.015   0.000  -0.004   0.007   0.005   0.005  -0.004  -0.005  -0.000   0.000   0.000  -0.001   0.044  -0.005  -0.037
 -0.001  -0.322   0.001  -0.136   0.005   0.151   0.155  -0.005  -0.170  -0.004   0.000   0.004   0.125   0.002   0.073   0.001
 -0.000  -0.349   0.001  -0.158   0.005   0.155   0.173  -0.005  -0.177  -0.005   0.000   0.005   0.123   0.002   0.070   0.005
  0.000   0.017  -0.000   0.005  -0.004  -0.005  -0.005   0.000   0.005   0.000   0.000  -0.000   0.001  -0.048   0.005   0.040
  0.001   0.351  -0.001   0.155  -0.005  -0.170  -0.177   0.005   0.191   0.005  -0.000  -0.006  -0.136  -0.002  -0.080  -0.001
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.242   0.002  -0.113  -0.001   0.125   0.123   0.001  -0.136  -0.004  -0.000   0.005   0.074   0.002   0.045   0.003
 -0.000  -0.006   0.000  -0.002   0.044   0.002   0.002  -0.048  -0.002  -0.000   0.002   0.000   0.002  -0.004   0.002   0.000
 -0.000  -0.137   0.001  -0.065  -0.005   0.073   0.070   0.005  -0.080  -0.002  -0.000   0.003   0.045   0.002   0.023   0.002
 -0.000  -0.010   0.000  -0.004  -0.037   0.001   0.005   0.040  -0.001  -0.000  -0.002   0.000   0.003   0.000   0.002  -0.003
  0.000   0.062  -0.000  -0.024  -0.001  -0.068   0.026   0.001   0.074  -0.001  -0.000  -0.003  -0.018  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.009  -0.008   0.000   0.009   0.000  -0.000  -0.000  -0.002  -0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004  -0.000  -0.005  -0.004   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.004  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.001  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.003   0.000  -0.005  -0.000
  0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002   0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.000   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      0.0085: real time      0.0086
    FORNL :  cpu time      0.3221: real time      0.3228
    STRESS:  cpu time      3.2734: real time      3.2811
    FORCOR:  cpu time      0.4511: real time      0.4522
    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   961.02535   961.02535   961.02535
  Ewald    -224.79958 -1811.55586 -1803.33760   946.22107  1067.84692   798.05087
  Hartree 22862.18770 21378.23439 21363.83220   949.70737   988.31534   715.59854
  E(xc)   -4580.92752 -4580.99292 -4580.30155     0.30675    -0.22471     0.24873
  Local  -37986.86383-34921.91225-34921.46710 -1904.36045 -2051.37946 -1511.83220
  n-local   424.48767   430.42039   418.23958    -1.60557     9.96802     2.40633
  augment  3760.07425  3761.34562  3763.49109     2.40634    -0.54831     0.41696
  Kinetic 14784.95955 14783.49614 14798.63748     7.43738   -14.03508    -4.85405
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.14358     0.06087     0.11946     0.11290    -0.05729     0.03517
  in kB       0.09658     0.04094     0.08035     0.07594    -0.03853     0.02366
  external pressure =        0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.87
      direct lattice vectors                 reciprocal lattice vectors
    13.703449222  0.063493711  0.033310939     0.072781162  0.041911431 -0.000422391
    -6.801252581 11.811130874  0.043408324    -0.000390144  0.084442925 -0.000458566
     0.039178975  0.079887315 14.677576876    -0.000164024 -0.000344855  0.068133452

  length of vectors
    13.703636804 13.629443623 14.677846570     0.083987166  0.084445071  0.068134522


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.596E+03 -.444E+03   0.106E+04 -.602E+03 0.444E+03   -.312E+01 0.631E+01 -.193E-01
   -.987E+02 0.194E+03 -.255E+03   0.101E+03 -.190E+03 0.255E+03   -.253E+01 -.478E+01 -.333E+00
   -.252E+03 0.178E+03 -.992E+02   0.257E+03 -.170E+03 0.101E+03   -.516E+01 -.818E+01 -.222E+01
   0.247E+03 -.164E+03 0.152E+03   -.252E+03 0.156E+03 -.154E+03   0.531E+01 0.814E+01 0.216E+01
   0.210E+03 -.144E+03 0.233E+03   -.213E+03 0.139E+03 -.234E+03   0.348E+01 0.571E+01 0.392E+00
   0.202E+03 -.162E+03 0.243E+03   -.205E+03 0.155E+03 -.241E+03   0.304E+01 0.759E+01 -.159E+01
   0.307E+03 -.893E+02 0.260E+03   -.310E+03 0.834E+02 -.257E+03   0.303E+01 0.591E+01 -.231E+01
   -.424E+02 -.311E+02 -.406E+03   0.440E+02 0.376E+02 0.407E+03   -.160E+01 -.644E+01 -.114E+01
   -.292E+03 0.165E+03 -.169E+03   0.295E+03 -.157E+03 0.168E+03   -.271E+01 -.778E+01 0.165E+01
   -.199E+03 -.129E+03 0.832E+02   0.198E+03 0.128E+03 -.823E+02   0.656E+00 0.154E+01 -.852E+00
   0.278E+03 -.461E+02 0.114E+03   -.277E+03 0.459E+02 -.113E+03   -.341E+00 0.127E+00 -.710E+00
   -.484E+02 0.115E+03 0.220E+02   0.454E+02 -.118E+03 -.247E+02   0.301E+01 0.239E+01 0.264E+01
   -.294E+03 0.351E+02 -.155E+03   0.294E+03 -.348E+02 0.154E+03   0.214E+00 -.319E+00 0.902E+00
   0.655E+02 -.189E+03 -.146E+03   -.616E+02 0.193E+03 0.150E+03   -.391E+01 -.349E+01 -.343E+01
   0.197E+03 0.124E+03 -.122E+03   -.196E+03 -.122E+03 0.121E+03   -.804E+00 -.147E+01 0.893E+00
   -.718E+02 0.284E+03 0.187E+03   0.659E+02 -.282E+03 -.190E+03   0.595E+01 -.218E+01 0.345E+01
   -.669E+01 -.278E+03 0.391E+03   0.957E+01 0.275E+03 -.387E+03   -.290E+01 0.311E+01 -.447E+01
   -.245E+03 -.147E+03 0.275E+03   0.247E+03 0.146E+03 -.267E+03   -.257E+01 0.457E+00 -.748E+01
   0.115E+02 0.345E+03 0.238E+03   -.132E+02 -.337E+03 -.240E+03   0.177E+01 -.840E+01 0.165E+01
   0.224E+02 -.361E+03 -.264E+03   -.210E+02 0.354E+03 0.264E+03   -.141E+01 0.704E+01 -.745E+00
   0.182E+03 0.138E+03 -.294E+03   -.185E+03 -.138E+03 0.287E+03   0.267E+01 -.863E+00 0.763E+01
   -.107E+02 -.276E+03 -.720E+02   0.168E+02 0.274E+03 0.749E+02   -.611E+01 0.218E+01 -.293E+01
   0.264E+03 0.228E+03 -.152E+03   -.268E+03 -.225E+03 0.143E+03   0.371E+01 -.311E+01 0.871E+01
   -.157E+02 -.104E+03 -.798E+02   0.159E+02 0.105E+03 0.802E+02   -.242E+00 -.596E+00 -.388E+00
   -.147E+02 -.127E+03 -.128E+03   0.149E+02 0.125E+03 0.132E+03   -.155E+00 0.174E+01 -.460E+01
   0.140E+03 0.411E+02 -.112E+03   -.144E+03 -.415E+02 0.109E+03   0.365E+01 0.444E+00 0.262E+01
   0.137E+03 0.411E+02 -.486E+02   -.139E+03 -.392E+02 0.449E+02   0.246E+01 -.202E+01 0.394E+01
   0.111E+03 -.119E+02 -.651E+02   -.109E+03 0.136E+02 0.626E+02   -.175E+01 -.185E+01 0.267E+01
   -.271E+00 -.144E+03 0.414E+01   0.178E+01 0.143E+03 -.519E+00   -.158E+01 0.132E+01 -.376E+01
   -.970E+02 0.702E+02 -.787E+02   0.965E+02 -.698E+02 0.786E+02   0.532E+00 -.435E+00 0.147E+00
   0.514E+02 0.153E+03 0.126E+03   -.527E+02 -.153E+03 -.130E+03   0.142E+01 -.575E+00 0.428E+01
   -.121E+03 -.379E+02 0.780E+02   0.123E+03 0.365E+02 -.741E+02   -.224E+01 0.147E+01 -.400E+01
   0.139E+02 0.130E+03 0.123E+03   -.142E+02 -.128E+03 -.128E+03   0.355E+00 -.160E+01 0.463E+01
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 -----------------------------------------------------------------------------------------------
   -.829E+01 0.364E+01 -.448E+01   0.114E-11 0.909E-12 0.114E-12   0.826E+01 -.397E+01 0.521E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.49965      6.55825      9.85419        -0.074688     -0.050888      0.127996
      1.55300      5.22956     11.35894         0.000634     -0.005985     -0.001267
      8.42763      1.29551      6.44219         0.004781      0.011372      0.007971
     -1.49199     10.67739      8.28737        -0.003853     -0.004115     -0.011179
      5.38938      6.71471      3.33055         0.005463      0.005601      0.005848
     -2.99942      8.00618      8.17361         0.004299      0.004801     -0.005184
      3.74836      4.06923      3.39572         0.007103      0.001003     -0.004448
      3.19292      7.88920     11.31016         0.006795     -0.005360      0.005400
      9.94090      3.95598      6.56850        -0.018277     -0.001215     -0.009838
     -3.63840     11.87044     13.18953        -0.000619     -0.000236     -0.004906
     -1.50502      2.76483     13.08974        -0.001337      0.003140     -0.002447
      5.37976      9.18603     13.22121         0.007319      0.006870      0.008430
      8.44119      9.18916      1.64930        -0.000468      0.002143      0.002275
      1.56537      2.76920      1.50120        -0.002874     -0.006110     -0.004058
     10.57437      0.08419      1.54873         0.002760      0.000278      0.001021
     -1.49708      5.27835      8.21979         0.002496      0.002987      0.000728
      3.14929      7.86675      8.24959        -0.008744     -0.001054     -0.005098
      9.96486      3.91635      3.40897        -0.003223      0.001645     -0.006089
      5.28450      1.31929      3.42136         0.004951      0.005944     -0.003081
      1.65614     10.63998     11.28944        -0.004947      0.005878     -0.000623
     -3.02712      8.03630     11.32174         0.002012      0.001555      0.000148
      8.43511      6.68579      6.52371        -0.001998     -0.003089     -0.003094
      3.79854      4.10001      6.44064         0.006465      0.002017      0.003568
     -1.50254      2.69463      1.60531        -0.007126      0.008900      0.011348
     -1.42752     10.73425     11.41161        -0.005546     -0.001461     -0.000616
     -1.46252      5.30423     11.42508        -0.009952      0.008478      0.009148
      5.36184      1.31662      6.51574        -0.009538      0.021401      0.002467
      5.38287      9.16069      1.66777         0.005914      0.021703      0.004241
      5.39419      6.80228      6.42493         0.002334     -0.010995      0.007889
     -3.68560     11.80322      1.58031        -0.015218     -0.011113      0.000294
      1.54071      5.16855      8.27008         0.020712     -0.001433     -0.004741
      1.57716     10.66328      8.21536        -0.004913      0.014754      0.005323
      8.36614      1.22359      3.31334        -0.011723      0.008843     -0.005825
      8.43976      9.25873     13.12912         0.010450     -0.013354     -0.003292
      8.41024      6.65136      3.30355         0.008293     -0.011039      0.008516
     10.63099      0.14928     13.15284         0.013238     -0.006257     -0.001114
      1.55309      2.79200     13.04730         0.009596     -0.008800      0.008347
     11.71806      1.32932      1.93101        -0.004217     -0.005693      0.007567
     -1.87624      9.32524     11.71937         0.006170      0.010775     -0.004243
      0.03517      5.50424     11.88820         0.013944     -0.007453     -0.001298
     -1.80065      6.95046      8.01018         0.008702     -0.003344      0.009115
      1.92398      6.63505      8.10426        -0.006977      0.002328      0.005359
      6.86206      1.54701      6.86362         0.013475      0.001585     -0.003844
      4.90909     10.88125     13.17594         0.012057      0.002706      0.023948
      6.78813      9.49536      2.14910        -0.000709      0.003868      0.000434
     -4.78593     10.62718     12.80926         0.004687      0.008617     -0.012751
      8.82018      2.62800      2.99067         0.001013     -0.008024     -0.013603
      5.02119      5.34252      6.61628         0.007703      0.006892      0.009671
      4.92931      2.97199      3.36702         0.003188      0.000172      0.005331
      2.01865      8.98167     11.24842        -0.010589      0.002349     -0.017985
      0.07892     10.41703      7.87380        -0.008830      0.002498     -0.001305
      8.74580      5.01504      6.73743         0.002301     -0.004066     -0.007614
      0.14436      2.45960     12.57195        -0.009485      0.003022     -0.005593
      2.04611      1.07943      1.55566        -0.007720     -0.002105     -0.012651
      6.91843      6.46471      2.81855        -0.016591      0.006491      0.006934
     11.32606      3.77700      2.34300         0.008404     -0.004600     -0.008730
     -2.28788     11.77603     12.09466        -0.001728     -0.001927     -0.000117
     -2.05357      4.17959     12.25633        -0.001730     -0.001824      0.000836
     11.16758      4.20813      7.54267         0.013883      0.015673      0.005763
      4.33960      7.74357      6.99141        -0.015044     -0.003687      0.035465
      4.84906      0.26195      7.52546         0.001905     -0.013217     -0.001641
      4.30118      8.18113     12.40120        -0.021736      0.016189      0.002773
      4.80346      8.02942      2.56195         0.008148     -0.011560      0.015314
      4.26479      0.30191      2.47773         0.004803      0.014627      0.006814
     -4.21632      7.75371      7.18632         0.008760     -0.004950     -0.003617
      2.12929      3.92334     12.14440        -0.000894      0.016038     -0.008494
      2.61871      3.80096      2.31130         0.008243     -0.008133     -0.002579
      2.68208     11.62080     12.26106         0.010949     -0.025369     -0.006464
      9.00855      7.78535      2.48709         0.004752      0.007205     -0.007699
      2.08781     11.69856      7.18673        -0.006739      0.009781     -0.005235
      2.57663      4.24317      7.66945        -0.014406      0.017021      0.002010
     -4.37578      8.18202     12.40063        -0.003610      0.005895      0.005738
      9.22982      0.17178      2.64782         0.008583     -0.007594     -0.006505
     -0.07111      2.83376      2.08916         0.009310      0.001070      0.001198
      0.01723     10.94794     11.79707         0.017984      0.000199      0.003553
     -2.17605      6.58600     11.76421         0.006543     -0.012290     -0.013958
      0.16745      4.91138      7.71522        -0.018580     -0.004388     -0.008556
      2.33469      9.39478      7.97163         0.003866     -0.001956      0.002928
      4.61293      2.58112      6.78542         0.013412     -0.026413     -0.016366
      7.01247      9.11412     12.62791        -0.018276     -0.004705     -0.006058
      4.46557     10.34135      1.87092         0.014114     -0.005531     -0.025266
      2.46859      1.61039     12.84113        -0.009037      0.002613      0.010283
      9.12536      5.37150      2.95562        -0.003740      0.011915      0.008734
      6.76456      7.10160      6.96989        -0.002435      0.000947      0.013959
      6.92630      0.99553      2.92545        -0.003627      0.003510     -0.009718
     -2.37578      9.50084      7.76576         0.006030      0.014887      0.000936
      2.48956      6.45479     11.66729        -0.003627     -0.002392      0.000817
      4.45663      5.50115      2.99246         0.001550      0.002692     -0.003733
     11.23090      1.46805     12.68087         0.011438      0.005718     -0.006949
     -4.30272     10.49007      2.04355         0.001097      0.002668     -0.001259
      9.32105      2.46023      6.97347        -0.006165     -0.013705     -0.001521
     -1.58464      2.96203      0.10487         0.002120     -0.010194     -0.015448
     -1.56437     11.00291      9.87123         0.005762     -0.000308     -0.010452
     -1.46106      4.94984      9.96563        -0.000070     -0.007921     -0.017062
      3.87072      7.78427      9.82098         0.024594     -0.020190      0.002398
      5.23032      0.76539      5.11830         0.007048     -0.003318     -0.013240
      5.37947      8.65708      0.24247         0.019351     -0.008829     -0.012677
     -3.13051     11.65270      0.15597        -0.004914     -0.010941     -0.012497
     10.40385      3.82244      5.03552        -0.002323     -0.008699      0.003383
      5.40950      7.12886      4.89375        -0.004743     -0.006326     -0.012659
     -3.47452      8.14205      9.69947        -0.005267      0.006246     -0.004411
      1.52006      4.81747      9.79540        -0.003496      0.000025      0.013223
      3.14052      4.18433      4.87829         0.002690      0.009917     -0.009462
     10.07707      0.30322     14.57651        -0.000295      0.014258      0.005919
      8.50622      8.99122     14.63075        -0.001037      0.012225     -0.003759
      8.50027      0.97898      4.85767        -0.007924      0.014267      0.004559
      1.70982     11.23409      9.60537        -0.007026      0.001616     -0.010728
      1.55752      3.29480     14.47245        -0.009207      0.002101     -0.004633
      8.40501      6.98809      4.76669         0.003642      0.004242     -0.006642
 -----------------------------------------------------------------------------------
    total drift:                               -0.025301     -0.329393      0.725644


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96639336 eV

  energy  without entropy=    -1008.96639336  energy(sigma->0) =    -1008.96639336
 
 d Force = 0.3201431E-03[ 0.354E-03, 0.287E-03]  d Energy = 0.2293409E-03 0.908E-04
 d Force =-0.1070649E+01[-0.107E+01,-0.107E+01]  d Ewald  =-0.8809145E+00-0.190E+00


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


    POTLOK:  cpu time      2.4084: real time      2.4141


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


 stress matrix after NEB project (eV)
      0.14358      0.11596      0.03517
      0.11290      0.06087     -0.06039
      0.03600     -0.05729      0.11946
  FORCES: max atom, RMS     0.156687    0.021553
  FORCE total and by dimension    0.225025    0.127996
  Stress total and by dimension    0.272478    0.143584
 Conjugate gradient step on ions:
 trial-energy change:   -0.000229  1 .order   -0.000350   -0.000360   -0.000340
  (g-gl).g = 0.722E-03      g.g   = 0.717E-03  gl.gl    = 0.133E-02
 g(Force)  = 0.579E-03   g(Stress)= 0.138E-03 ortho     =-0.167E-04
 gamma     =   0.54230
 trial     =   0.50835
 opt step  =   2.03340  (harmonic =   9.40655) maximal distance =0.00366297
 next E    = -1008.969493   (d E  =  -0.00333)


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


    WAVPRE:  cpu time      0.0201: real time      0.0203
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45247.62 KBytes
  max/ min on nodes  :       1539.51        990.27

    ORTHCH:  cpu time      0.1851: real time      0.1856
    POTLOK:  cpu time      2.3884: real time      2.3941
    EDDIAG:  cpu time      0.5749: real time      0.5762
     LOOP+:  cpu time     71.7508: real time     71.9408


--------------------------------------- Ionic step       18  -------------------------------------------




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


    TRIAL :  cpu time      3.2320: real time      3.2396
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2396: real time      3.2473

 eigenvalue-minimisations  :  3140
 total energy-change (2. order) : 0.1035697E-02  (-0.6534118E-01)
 number of electron     771.0000097 magnetization       1.0000000
 augmentation part      164.3630357 magnetization       0.0532229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.43977515
  Ewald energy   TEWEN  =     -3836.71073572
  -Hartree energ DENC   =    -65616.62132349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.02555671
  PAW double counting   =     84550.30807747   -91984.91859619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.76494707
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96535155 eV

  energy without entropy =    -1008.96535155  energy(sigma->0) =    -1008.96535155


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




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


    TRIAL :  cpu time      3.4673: real time      3.4755
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.4689: real time      3.4771

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.1591935E-02  (-0.1591935E-02)
 number of electron     771.0000097 magnetization       1.0000000
 augmentation part      164.3630357 magnetization       0.0532229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.43977515
  Ewald energy   TEWEN  =     -3836.71073572
  -Hartree energ DENC   =    -65616.62132349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.02555671
  PAW double counting   =     84550.30807747   -91984.91859619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.76653901
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96694348 eV

  energy without entropy =    -1008.96694348  energy(sigma->0) =    -1008.96694348


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




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


    TRIAL :  cpu time      4.0316: real time      4.0411
    CORREC:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.0330: real time      4.0428

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.1775985E-03  (-0.1775979E-03)
 number of electron     771.0000097 magnetization       1.0000000
 augmentation part      164.3630357 magnetization       0.0532229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.43977515
  Ewald energy   TEWEN  =     -3836.71073572
  -Hartree energ DENC   =    -65616.62132349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.02555671
  PAW double counting   =     84550.30807747   -91984.91859619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.76671661
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96712108 eV

  energy without entropy =    -1008.96712108  energy(sigma->0) =    -1008.96712108


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




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


    TRIAL :  cpu time      2.8432: real time      2.8499
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8448: real time      2.8519

 eigenvalue-minimisations  :  2470
 total energy-change (2. order) :-0.9035633E-05  (-0.9036114E-05)
 number of electron     771.0000097 magnetization       1.0000000
 augmentation part      164.3630357 magnetization       0.0532229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.43977515
  Ewald energy   TEWEN  =     -3836.71073572
  -Hartree energ DENC   =    -65616.62132349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.02555671
  PAW double counting   =     84550.30807747   -91984.91859619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.76672564
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96713012 eV

  energy without entropy =    -1008.96713012  energy(sigma->0) =    -1008.96713012


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    TRIAL :  cpu time      2.4794: real time      2.4853
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1684: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time      2.6489: real time      2.6557

 eigenvalue-minimisations  :  1950
 total energy-change (2. order) :-0.1837267E-05  (-0.1836771E-05)
 number of electron     771.0000116 magnetization       1.0000000
 augmentation part      164.3644382 magnetization       0.0547137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.43977515
  Ewald energy   TEWEN  =     -3836.71073572
  -Hartree energ DENC   =    -65616.62132349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.02555671
  PAW double counting   =     84550.30807747   -91984.91859619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.76672748
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96713195 eV

  energy without entropy =    -1008.96713195  energy(sigma->0) =    -1008.96713195


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5090: real time      0.5102
    SETDIJ:  cpu time      1.8063: real time      1.8106
    TRIAL :  cpu time      2.0519: real time      2.0570
    CORREC:  cpu time      3.5306: real time      3.5392
    CHARGE:  cpu time      0.1595: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      8.0583: real time      8.0783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2683516E-02  (-0.6402400E-03)
 number of electron     771.0000116 magnetization       1.0000000
 augmentation part      164.3707904 magnetization       0.0548796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.43977515
  Ewald energy   TEWEN  =     -3836.71073572
  -Hartree energ DENC   =    -65600.36622823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.10412317
  PAW double counting   =     84583.71917771   -92018.78640682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21886.64099529
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96444844 eV

  energy without entropy =    -1008.96444844  energy(sigma->0) =    -1008.96444844


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5037: real time      0.5048
    SETDIJ:  cpu time      1.9087: real time      1.9132
    TRIAL :  cpu time      2.0899: real time      2.0951
    CORREC:  cpu time     13.8912: real time     13.9249
    CHARGE:  cpu time      0.1647: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time     18.5596: real time     18.6047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6304532E-03  (-0.1770589E-05)
 number of electron     771.0000116 magnetization       1.0000000
 augmentation part      164.3763381 magnetization       0.0554071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.43977515
  Ewald energy   TEWEN  =     -3836.71073572
  -Hartree energ DENC   =    -65601.85571076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.16915751
  PAW double counting   =     84584.59653154   -92020.24276514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21884.63817307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96507889 eV

  energy without entropy =    -1008.96507889  energy(sigma->0) =    -1008.96507889


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5195: real time      0.5207
    SETDIJ:  cpu time      1.9241: real time      1.9287
    TRIAL :  cpu time      2.1710: real time      2.1764
    CORREC:  cpu time      3.4937: real time      3.5022
    CHARGE:  cpu time      0.1692: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time      8.2784: real time      8.2990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7939067E-03  (-0.6357667E-04)
 number of electron     771.0000116 magnetization       1.0000000
 augmentation part      164.3789831 magnetization       0.0549636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.43977515
  Ewald energy   TEWEN  =     -3836.71073572
  -Hartree energ DENC   =    -65609.30989328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.64915103
  PAW double counting   =     84571.41603443   -92006.37224371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.35480232
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96587280 eV

  energy without entropy =    -1008.96587280  energy(sigma->0) =    -1008.96587280


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




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5826: real time      0.5840
    SETDIJ:  cpu time      1.9196: real time      1.9241
    TRIAL :  cpu time      2.0738: real time      2.0790
    CORREC:  cpu time      3.5156: real time      3.5241
    CHARGE:  cpu time      0.1632: real time      0.1636
    --------------------------------------------
      LOOP:  cpu time      8.2563: real time      8.2764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8828873E-04  (-0.1496223E-03)
 number of electron     771.0000116 magnetization       1.0000000
 augmentation part      164.3895734 magnetization       0.0536793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.43977515
  Ewald energy   TEWEN  =     -3836.71073572
  -Hartree energ DENC   =    -65609.67176004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.67892377
  PAW double counting   =     84569.87650356   -92004.75677025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.09873917
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96596109 eV

  energy without entropy =    -1008.96596109  energy(sigma->0) =    -1008.96596109


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




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5093: real time      0.5105
    SETDIJ:  cpu time      1.9017: real time      1.9062
    TRIAL :  cpu time      2.0869: real time      2.0921
    CORREC:  cpu time      3.5216: real time      3.5302
    CHARGE:  cpu time      0.1624: real time      0.1628
    --------------------------------------------
      LOOP:  cpu time      8.1830: real time      8.2031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1619439E-03  (-0.7851998E-04)
 number of electron     771.0000116 magnetization       1.0000000
 augmentation part      164.3959280 magnetization       0.0532801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.43977515
  Ewald energy   TEWEN  =     -3836.71073572
  -Hartree energ DENC   =    -65609.80534749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69047754
  PAW double counting   =     84568.77735367   -92003.90645721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.72803058
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96612303 eV

  energy without entropy =    -1008.96612303  energy(sigma->0) =    -1008.96612303


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




--------------------------------------- Iteration     18(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5199: real time      0.5211
    SETDIJ:  cpu time      1.9297: real time      1.9342
    TRIAL :  cpu time      2.1956: real time      2.2011
    CORREC:  cpu time      3.4051: real time      3.4133
    CHARGE:  cpu time      0.1621: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time      8.2136: real time      8.2337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7114687E-04  (-0.5282613E-04)
 number of electron     771.0000116 magnetization       1.0000000
 augmentation part      164.3959019 magnetization       0.0535685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.43977515
  Ewald energy   TEWEN  =     -3836.71073572
  -Hartree energ DENC   =    -65609.92995330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69327989
  PAW double counting   =     84568.88591275   -92004.26397109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.35734346
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96619418 eV

  energy without entropy =    -1008.96619418  energy(sigma->0) =    -1008.96619418


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




--------------------------------------- Iteration     18(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5129: real time      0.5141
    SETDIJ:  cpu time      1.9412: real time      1.9457
    TRIAL :  cpu time      2.1268: real time      2.1321
    CORREC:  cpu time      3.5456: real time      3.5542
    CHARGE:  cpu time      0.1676: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time      8.2950: real time      8.3155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2602235E-04  (-0.4455169E-04)
 number of electron     771.0000116 magnetization       1.0000000
 augmentation part      164.3921788 magnetization       0.0540005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.43977515
  Ewald energy   TEWEN  =     -3836.71073572
  -Hartree energ DENC   =    -65609.77734903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68133543
  PAW double counting   =     84569.38456056   -92004.77347026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.48717793
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96622020 eV

  energy without entropy =    -1008.96622020  energy(sigma->0) =    -1008.96622020


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




--------------------------------------- Iteration     18(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5089: real time      0.5101
    SETDIJ:  cpu time      1.9289: real time      1.9335
    TRIAL :  cpu time      2.1226: real time      2.1280
    CORREC:  cpu time      3.4406: real time      3.4490
    CHARGE:  cpu time      0.1634: real time      0.1638
    --------------------------------------------
      LOOP:  cpu time      8.1658: real time      8.1857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6184797E-05  (-0.2527882E-04)
 number of electron     771.0000116 magnetization       1.0000000
 augmentation part      164.3887649 magnetization       0.0540460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.43977515
  Ewald energy   TEWEN  =     -3836.71073572
  -Hartree energ DENC   =    -65609.46255651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.66209675
  PAW double counting   =     84569.93807994   -92005.18520076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.92452686
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96622638 eV

  energy without entropy =    -1008.96622638  energy(sigma->0) =    -1008.96622638


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




--------------------------------------- Iteration     18(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5101: real time      0.5113
    SETDIJ:  cpu time      1.9231: real time      1.9276
    TRIAL :  cpu time      2.1525: real time      2.1579
    CORREC:  cpu time      3.4457: real time      3.4542
    CHARGE:  cpu time      0.1714: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      8.2036: real time      8.2239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8479226E-05  (-0.1365299E-04)
 number of electron     771.0000116 magnetization       1.0000000
 augmentation part      164.3863179 magnetization       0.0540614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.43977515
  Ewald energy   TEWEN  =     -3836.71073572
  -Hartree energ DENC   =    -65609.35949821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.65522401
  PAW double counting   =     84570.27533399   -92005.42594720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.11722849
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96623486 eV

  energy without entropy =    -1008.96623486  energy(sigma->0) =    -1008.96623486


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




--------------------------------------- Iteration     18(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5360: real time      0.5372
    SETDIJ:  cpu time      1.9738: real time      1.9785
    TRIAL :  cpu time      2.1583: real time      2.1637
    CORREC:  cpu time      3.4967: real time      3.5052
    CHARGE:  cpu time      0.1602: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      8.3266: real time      8.3471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2696921E-05  (-0.1033305E-04)
 number of electron     771.0000116 magnetization       1.0000000
 augmentation part      164.3843073 magnetization       0.0540630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.43977515
  Ewald energy   TEWEN  =     -3836.71073572
  -Hartree energ DENC   =    -65609.27472714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.64919073
  PAW double counting   =     84570.57708578   -92005.67289755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.25077041
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96623756 eV

  energy without entropy =    -1008.96623756  energy(sigma->0) =    -1008.96623756


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




--------------------------------------- Iteration     18(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5264: real time      0.5277
    SETDIJ:  cpu time      1.9332: real time      1.9377
    TRIAL :  cpu time      2.2927: real time      2.2984
    CORREC:  cpu time      3.5136: real time      3.5221
    EDDIAG:  cpu time      0.6208: real time      0.6222
    CHARGE:  cpu time      0.1600: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      9.0480: real time      9.0702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3274239E-05  (-0.8469543E-05)
 number of electron     771.0000116 magnetization       1.0000000
 augmentation part      164.3827228 magnetization       0.0540544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.43977515
  Ewald energy   TEWEN  =     -3836.71073572
  -Hartree energ DENC   =    -65609.17116330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.64244772
  PAW double counting   =     84570.82291340   -92005.87509565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.39122405
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96624084 eV

  energy without entropy =    -1008.96624084  energy(sigma->0) =    -1008.96624084


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


  average scaling for gradient   0.6337


 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 -85.8936       2 -53.9215       3 -54.2055       4 -54.2240       5 -53.7811
       6 -51.7200       7 -51.9395       8 -52.4327       9 -51.7186      10-106.0306
      11-105.9055      12-105.4988      13-105.8713      14-105.3955      15-106.0335
      16-104.7940      17-106.0182      18-105.3518      19-105.6623      20-105.8086
      21-105.3509      22-104.7854      23-105.6317      24 -84.8992      25 -85.5353
      26 -85.2245      27 -86.0602      28 -85.4274      29 -85.2444      30 -85.0341
      31 -85.2868      32 -86.1327      33 -85.5238      34 -84.8999      35 -85.1828
      36 -85.0783      37 -85.4325      38-125.3198      39-125.5217      40-126.2690
      41-123.5434      42-125.5508      43-126.8468      44-125.2847      45-125.5726
      46-125.3153      47-125.5233      48-125.3902      49-123.9548      50-124.2744
      51-126.8841      52-123.4925      53-125.5760      54-125.2579      55-126.2184
      56-125.0594      57-125.6025      58-125.3652      59-123.4714      60-125.4887
      61-126.7608      62-124.1283      63-126.2578      64-125.3400      65-123.4570
      66-126.2902      67-123.8086      68-125.4082      69-125.3384      70-126.7937
      71-125.4213      72-125.0522      73-125.6126      74-125.0560      75-125.5815
      76-125.3404      77-125.0746      78-126.0605      79-125.9236      80-125.0790
      81-125.6660      82-125.6562      83-125.2965      84-125.0469      85-125.5377
      86-125.1023      87-125.3107      88-125.0578      89-125.3141      90-125.2811
      91-125.1010      92-125.3150      93-126.6388      94-125.1828      95-124.8533
      96-125.9181      97-125.4688      98-125.3501      99-123.6778     100-126.2222
     101-123.6808     102-126.3173     103-123.7950     104-125.3705     105-125.2850
     106-126.6367     107-125.9675     108-125.4373     109-125.1227
 
 
 
 E-fermi :   1.7268     XC(G=0):  -6.4979     alpha+bet : -5.9067

 Fermi energy:         1.7268468468

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1697      1.00000
      2    -140.1561      1.00000
      3    -139.8656      1.00000
      4    -139.7269      1.00000
      5    -138.3684      1.00000
      6    -137.8748      1.00000
      7    -137.6535      1.00000
      8    -137.6527      1.00000
      9    -113.2821      1.00000
     10    -106.8576      1.00000
     11    -106.8549      1.00000
     12    -106.8431      1.00000
     13    -106.7281      1.00000
     14    -106.6958      1.00000
     15    -106.6327      1.00000
     16    -106.4858      1.00000
     17    -106.4563      1.00000
     18    -106.3224      1.00000
     19    -106.2178      1.00000
     20    -106.1749      1.00000
     21    -106.1742      1.00000
     22    -105.6179      1.00000
     23    -105.6092      1.00000
     24     -94.4226      1.00000
     25     -94.4053      1.00000
     26     -94.4028      1.00000
     27     -94.3867      1.00000
     28     -94.3383      1.00000
     29     -94.3234      1.00000
     30     -94.1056      1.00000
     31     -94.0957      1.00000
     32     -94.0523      1.00000
     33     -93.9661      1.00000
     34     -93.9552      1.00000
     35     -93.9077      1.00000
     36     -92.6098      1.00000
     37     -92.5843      1.00000
     38     -92.5614      1.00000
     39     -92.1237      1.00000
     40     -92.0804      1.00000
     41     -92.0659      1.00000
     42     -91.9145      1.00000
     43     -91.9130      1.00000
     44     -91.8513      1.00000
     45     -91.8510      1.00000
     46     -91.8411      1.00000
     47     -91.8410      1.00000
     48     -69.2567      1.00000
     49     -69.1808      1.00000
     50     -69.1298      1.00000
     51     -66.5990      1.00000
     52     -66.5946      1.00000
     53     -66.5887      1.00000
     54     -66.5851      1.00000
     55     -66.5828      1.00000
     56     -66.5764      1.00000
     57     -66.5758      1.00000
     58     -66.5740      1.00000
     59     -66.5505      1.00000
     60     -66.4694      1.00000
     61     -66.4613      1.00000
     62     -66.4411      1.00000
     63     -66.4375      1.00000
     64     -66.4272      1.00000
     65     -66.4080      1.00000
     66     -66.3884      1.00000
     67     -66.3613      1.00000
     68     -66.3334      1.00000
     69     -66.2414      1.00000
     70     -66.2162      1.00000
     71     -66.2072      1.00000
     72     -66.1966      1.00000
     73     -66.1847      1.00000
     74     -66.1494      1.00000
     75     -66.0783      1.00000
     76     -66.0580      1.00000
     77     -66.0169      1.00000
     78     -65.9746      1.00000
     79     -65.9555      1.00000
     80     -65.9309      1.00000
     81     -65.9308      1.00000
     82     -65.9100      1.00000
     83     -65.9092      1.00000
     84     -65.9080      1.00000
     85     -65.8706      1.00000
     86     -65.8690      1.00000
     87     -65.3883      1.00000
     88     -65.3809      1.00000
     89     -65.3488      1.00000
     90     -65.3368      1.00000
     91     -65.3002      1.00000
     92     -65.2935      1.00000
     93     -25.6854      1.00000
     94     -25.3671      1.00000
     95     -24.9747      1.00000
     96     -24.9668      1.00000
     97     -24.9484      1.00000
     98     -24.8954      1.00000
     99     -24.6952      1.00000
    100     -24.6453      1.00000
    101     -24.5515      1.00000
    102     -24.4953      1.00000
    103     -24.3419      1.00000
    104     -24.3157      1.00000
    105     -24.2025      1.00000
    106     -24.1797      1.00000
    107     -23.9293      1.00000
    108     -23.3556      1.00000
    109     -23.3173      1.00000
    110     -23.1790      1.00000
    111     -23.1249      1.00000
    112     -22.9544      1.00000
    113     -22.8918      1.00000
    114     -22.8644      1.00000
    115     -22.7187      1.00000
    116     -22.6447      1.00000
    117     -22.5968      1.00000
    118     -22.5575      1.00000
    119     -22.5128      1.00000
    120     -22.4434      1.00000
    121     -22.3837      1.00000
    122     -22.3400      1.00000
    123     -22.2876      1.00000
    124     -22.2551      1.00000
    125     -22.2488      1.00000
    126     -22.2328      1.00000
    127     -22.2192      1.00000
    128     -22.1788      1.00000
    129     -22.1526      1.00000
    130     -22.1261      1.00000
    131     -22.0230      1.00000
    132     -21.9974      1.00000
    133     -21.9849      1.00000
    134     -21.9787      1.00000
    135     -21.9762      1.00000
    136     -21.9676      1.00000
    137     -21.9530      1.00000
    138     -21.9406      1.00000
    139     -21.9151      1.00000
    140     -21.9033      1.00000
    141     -21.8907      1.00000
    142     -21.8599      1.00000
    143     -21.8433      1.00000
    144     -21.8133      1.00000
    145     -21.8084      1.00000
    146     -21.7672      1.00000
    147     -21.7568      1.00000
    148     -21.7487      1.00000
    149     -21.7217      1.00000
    150     -21.6984      1.00000
    151     -21.6708      1.00000
    152     -21.6587      1.00000
    153     -21.3203      1.00000
    154     -20.7430      1.00000
    155     -20.6477      1.00000
    156     -20.5482      1.00000
    157     -20.4396      1.00000
    158     -20.3658      1.00000
    159     -20.0350      1.00000
    160     -19.9891      1.00000
    161     -19.8123      1.00000
    162     -19.7585      1.00000
    163     -19.7065      1.00000
    164     -19.5435      1.00000
    165     -14.1165      1.00000
    166     -13.2940      1.00000
    167     -13.2567      1.00000
    168     -13.1671      1.00000
    169     -13.0331      1.00000
    170     -12.6090      1.00000
    171     -12.1916      1.00000
    172     -12.1362      1.00000
    173     -12.0874      1.00000
    174     -12.0327      1.00000
    175     -11.8229      1.00000
    176     -11.8107      1.00000
    177     -11.7770      1.00000
    178     -11.5173      1.00000
    179     -11.3971      1.00000
    180     -10.8370      1.00000
    181     -10.8266      1.00000
    182     -10.7837      1.00000
    183     -10.7020      1.00000
    184     -10.4843      1.00000
    185     -10.3149      1.00000
    186     -10.2582      1.00000
    187     -10.2203      1.00000
    188     -10.1583      1.00000
    189     -10.0299      1.00000
    190      -9.9983      1.00000
    191      -9.9586      1.00000
    192      -9.8720      1.00000
    193      -9.7845      1.00000
    194      -9.7720      1.00000
    195      -9.7129      1.00000
    196      -9.5690      1.00000
    197      -9.5411      1.00000
    198      -9.5123      1.00000
    199      -9.4082      1.00000
    200      -9.3596      1.00000
    201      -9.3242      1.00000
    202      -9.2583      1.00000
    203      -9.1625      1.00000
    204      -9.1417      1.00000
    205      -9.0781      1.00000
    206      -9.0367      1.00000
    207      -9.0003      1.00000
    208      -8.9217      1.00000
    209      -8.9125      1.00000
    210      -8.8853      1.00000
    211      -8.8545      1.00000
    212      -8.8442      1.00000
    213      -8.8270      1.00000
    214      -8.7948      1.00000
    215      -8.7250      1.00000
    216      -8.6675      1.00000
    217      -8.5859      1.00000
    218      -8.5429      1.00000
    219      -8.5086      1.00000
    220      -8.4596      1.00000
    221      -8.4368      1.00000
    222      -8.4067      1.00000
    223      -8.2880      1.00000
    224      -8.2249      1.00000
    225      -7.9768      1.00000
    226      -7.9622      1.00000
    227      -7.6132      1.00000
    228      -7.5980      1.00000
    229      -7.4230      1.00000
    230      -7.3744      1.00000
    231      -7.3625      1.00000
    232      -7.3172      1.00000
    233      -7.1605      1.00000
    234      -7.1430      1.00000
    235      -7.0810      1.00000
    236      -7.0424      1.00000
    237      -7.0069      1.00000
    238      -6.9627      1.00000
    239      -6.8504      1.00000
    240      -6.8213      1.00000
    241      -6.7789      1.00000
    242      -6.7194      1.00000
    243      -6.6677      1.00000
    244      -6.6399      1.00000
    245      -6.6116      1.00000
    246      -6.5696      1.00000
    247      -6.5519      1.00000
    248      -6.5317      1.00000
    249      -6.5174      1.00000
    250      -6.4895      1.00000
    251      -6.4841      1.00000
    252      -6.4663      1.00000
    253      -6.4288      1.00000
    254      -6.4010      1.00000
    255      -6.3828      1.00000
    256      -6.3694      1.00000
    257      -6.3633      1.00000
    258      -6.3161      1.00000
    259      -6.2930      1.00000
    260      -6.2881      1.00000
    261      -6.2582      1.00000
    262      -6.1808      1.00000
    263      -6.1437      1.00000
    264      -6.1094      1.00000
    265      -6.0970      1.00000
    266      -5.9793      1.00000
    267      -5.9255      1.00000
    268      -5.8955      1.00000
    269      -5.8673      1.00000
    270      -5.8566      1.00000
    271      -5.8491      1.00000
    272      -5.8281      1.00000
    273      -5.8035      1.00000
    274      -5.7865      1.00000
    275      -5.7477      1.00000
    276      -5.7145      1.00000
    277      -5.7033      1.00000
    278      -5.6086      1.00000
    279      -5.5339      1.00000
    280      -5.5045      1.00000
    281      -5.4767      1.00000
    282      -5.4625      1.00000
    283      -5.4440      1.00000
    284      -5.4388      1.00000
    285      -5.4074      1.00000
    286      -5.3574      1.00000
    287      -5.3542      1.00000
    288      -5.3429      1.00000
    289      -5.3292      1.00000
    290      -5.2972      1.00000
    291      -5.2798      1.00000
    292      -5.2584      1.00000
    293      -5.2414      1.00000
    294      -5.1966      1.00000
    295      -5.1694      1.00000
    296      -5.1553      1.00000
    297      -5.1454      1.00000
    298      -5.1306      1.00000
    299      -5.1166      1.00000
    300      -5.1150      1.00000
    301      -5.0996      1.00000
    302      -5.0896      1.00000
    303      -5.0683      1.00000
    304      -5.0390      1.00000
    305      -5.0195      1.00000
    306      -5.0035      1.00000
    307      -4.9668      1.00000
    308      -4.9578      1.00000
    309      -4.9293      1.00000
    310      -4.8721      1.00000
    311      -4.8610      1.00000
    312      -4.7828      1.00000
    313      -4.7735      1.00000
    314      -4.7060      1.00000
    315      -4.6612      1.00000
    316      -4.6488      1.00000
    317      -4.6260      1.00000
    318      -4.5861      1.00000
    319      -4.5368      1.00000
    320      -4.5167      1.00000
    321      -4.5081      1.00000
    322      -4.4737      1.00000
    323      -4.3966      1.00000
    324      -4.3483      1.00000
    325      -4.3449      1.00000
    326      -4.3068      1.00000
    327      -4.2991      1.00000
    328      -4.2798      1.00000
    329      -4.2231      1.00000
    330      -4.2131      1.00000
    331      -4.1867      1.00000
    332      -4.1663      1.00000
    333      -4.1293      1.00000
    334      -4.1026      1.00000
    335      -4.0832      1.00000
    336      -4.0587      1.00000
    337      -4.0456      1.00000
    338      -4.0340      1.00000
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    340      -4.0032      1.00000
    341      -3.9992      1.00000
    342      -3.9530      1.00000
    343      -3.9241      1.00000
    344      -3.9062      1.00000
    345      -3.8760      1.00000
    346      -3.8540      1.00000
    347      -3.8465      1.00000
    348      -3.8208      1.00000
    349      -3.8054      1.00000
    350      -3.7954      1.00000
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    354      -3.6524      1.00000
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    362      -3.4082      1.00000
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    365      -3.3658      1.00000
    366      -3.3293      1.00000
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    368      -3.2573      1.00000
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    370      -3.1964      1.00000
    371      -3.0250      1.00000
    372      -2.9230      1.00000
    373      -2.8662      1.00000
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    375      -2.6586      1.00000
    376      -2.6214      1.00000
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    379      -2.2055      1.00000
    380      -2.1273      1.00000
    381       0.1383      1.00000
    382       0.1933      1.00000
    383       0.1979      1.00000
    384       0.2180      1.00000
    385       0.2683      1.00000
    386       1.3699      1.00000
    387       3.3430      0.00000
    388       4.0181      0.00000
    389       4.1241      0.00000
    390       4.4564      0.00000
    391       4.5379      0.00000
    392       4.6320      0.00000
    393       4.7308      0.00000
    394       4.8411      0.00000
    395       5.0213      0.00000
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    397       5.1352      0.00000
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    399       5.3251      0.00000
    400       5.3691      0.00000
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    517       9.3261      0.00000
    518       9.3541      0.00000
    519       9.4051      0.00000
    520       9.4623      0.00000
 Fermi energy:         1.7268468468

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1696      1.00000
      2    -140.1561      1.00000
      3    -139.8656      1.00000
      4    -139.7269      1.00000
      5    -138.3676      1.00000
      6    -137.8747      1.00000
      7    -137.6536      1.00000
      8    -137.6527      1.00000
      9    -113.1438      1.00000
     10    -106.8576      1.00000
     11    -106.8549      1.00000
     12    -106.8426      1.00000
     13    -106.7281      1.00000
     14    -106.6958      1.00000
     15    -106.6327      1.00000
     16    -106.4858      1.00000
     17    -106.4563      1.00000
     18    -106.3224      1.00000
     19    -106.2178      1.00000
     20    -106.1749      1.00000
     21    -106.1742      1.00000
     22    -105.6179      1.00000
     23    -105.6092      1.00000
     24     -94.4226      1.00000
     25     -94.4053      1.00000
     26     -94.4028      1.00000
     27     -94.3867      1.00000
     28     -94.3383      1.00000
     29     -94.3234      1.00000
     30     -94.1056      1.00000
     31     -94.0958      1.00000
     32     -94.0522      1.00000
     33     -93.9660      1.00000
     34     -93.9551      1.00000
     35     -93.9076      1.00000
     36     -92.6096      1.00000
     37     -92.5846      1.00000
     38     -92.5611      1.00000
     39     -92.1237      1.00000
     40     -92.0803      1.00000
     41     -92.0660      1.00000
     42     -91.9145      1.00000
     43     -91.9130      1.00000
     44     -91.8513      1.00000
     45     -91.8510      1.00000
     46     -91.8411      1.00000
     47     -91.8410      1.00000
     48     -69.0850      1.00000
     49     -69.0395      1.00000
     50     -68.9960      1.00000
     51     -66.5990      1.00000
     52     -66.5946      1.00000
     53     -66.5882      1.00000
     54     -66.5851      1.00000
     55     -66.5828      1.00000
     56     -66.5758      1.00000
     57     -66.5757      1.00000
     58     -66.5739      1.00000
     59     -66.5495      1.00000
     60     -66.4694      1.00000
     61     -66.4613      1.00000
     62     -66.4411      1.00000
     63     -66.4375      1.00000
     64     -66.4272      1.00000
     65     -66.4080      1.00000
     66     -66.3883      1.00000
     67     -66.3613      1.00000
     68     -66.3334      1.00000
     69     -66.2414      1.00000
     70     -66.2162      1.00000
     71     -66.2072      1.00000
     72     -66.1966      1.00000
     73     -66.1847      1.00000
     74     -66.1494      1.00000
     75     -66.0783      1.00000
     76     -66.0580      1.00000
     77     -66.0168      1.00000
     78     -65.9746      1.00000
     79     -65.9555      1.00000
     80     -65.9309      1.00000
     81     -65.9308      1.00000
     82     -65.9100      1.00000
     83     -65.9092      1.00000
     84     -65.9079      1.00000
     85     -65.8706      1.00000
     86     -65.8690      1.00000
     87     -65.3883      1.00000
     88     -65.3809      1.00000
     89     -65.3488      1.00000
     90     -65.3367      1.00000
     91     -65.3002      1.00000
     92     -65.2935      1.00000
     93     -25.6851      1.00000
     94     -25.3668      1.00000
     95     -24.9744      1.00000
     96     -24.9665      1.00000
     97     -24.9482      1.00000
     98     -24.8953      1.00000
     99     -24.6944      1.00000
    100     -24.6433      1.00000
    101     -24.5511      1.00000
    102     -24.4936      1.00000
    103     -24.3419      1.00000
    104     -24.3157      1.00000
    105     -24.2024      1.00000
    106     -24.1794      1.00000
    107     -23.9291      1.00000
    108     -23.3552      1.00000
    109     -23.3172      1.00000
    110     -23.1782      1.00000
    111     -23.1238      1.00000
    112     -22.9536      1.00000
    113     -22.8917      1.00000
    114     -22.8642      1.00000
    115     -22.7176      1.00000
    116     -22.6444      1.00000
    117     -22.5963      1.00000
    118     -22.5565      1.00000
    119     -22.5121      1.00000
    120     -22.4415      1.00000
    121     -22.3835      1.00000
    122     -22.3399      1.00000
    123     -22.2775      1.00000
    124     -22.2525      1.00000
    125     -22.2487      1.00000
    126     -22.2316      1.00000
    127     -22.2191      1.00000
    128     -22.1786      1.00000
    129     -22.1524      1.00000
    130     -22.1225      1.00000
    131     -22.0218      1.00000
    132     -21.9963      1.00000
    133     -21.9844      1.00000
    134     -21.9781      1.00000
    135     -21.9726      1.00000
    136     -21.9673      1.00000
    137     -21.9524      1.00000
    138     -21.9405      1.00000
    139     -21.9149      1.00000
    140     -21.9006      1.00000
    141     -21.8903      1.00000
    142     -21.8592      1.00000
    143     -21.8430      1.00000
    144     -21.8130      1.00000
    145     -21.8078      1.00000
    146     -21.7669      1.00000
    147     -21.7528      1.00000
    148     -21.7482      1.00000
    149     -21.7204      1.00000
    150     -21.6982      1.00000
    151     -21.6701      1.00000
    152     -21.6586      1.00000
    153     -21.2667      1.00000
    154     -20.7428      1.00000
    155     -20.6125      1.00000
    156     -20.5478      1.00000
    157     -20.4393      1.00000
    158     -20.3598      1.00000
    159     -20.0350      1.00000
    160     -19.9887      1.00000
    161     -19.8119      1.00000
    162     -19.7581      1.00000
    163     -19.7060      1.00000
    164     -19.5430      1.00000
    165     -14.1161      1.00000
    166     -13.2933      1.00000
    167     -13.2562      1.00000
    168     -13.1663      1.00000
    169     -13.0326      1.00000
    170     -12.6084      1.00000
    171     -12.1909      1.00000
    172     -12.1360      1.00000
    173     -12.0871      1.00000
    174     -12.0314      1.00000
    175     -11.8226      1.00000
    176     -11.8103      1.00000
    177     -11.7766      1.00000
    178     -11.5170      1.00000
    179     -11.3967      1.00000
    180     -10.8354      1.00000
    181     -10.8261      1.00000
    182     -10.7828      1.00000
    183     -10.7014      1.00000
    184     -10.4826      1.00000
    185     -10.3130      1.00000
    186     -10.2573      1.00000
    187     -10.2191      1.00000
    188     -10.1578      1.00000
    189     -10.0293      1.00000
    190      -9.9977      1.00000
    191      -9.9567      1.00000
    192      -9.8705      1.00000
    193      -9.7839      1.00000
    194      -9.7715      1.00000
    195      -9.7117      1.00000
    196      -9.5685      1.00000
    197      -9.5401      1.00000
    198      -9.5118      1.00000
    199      -9.4075      1.00000
    200      -9.3594      1.00000
    201      -9.3232      1.00000
    202      -9.2572      1.00000
    203      -9.1614      1.00000
    204      -9.1411      1.00000
    205      -9.0776      1.00000
    206      -9.0356      1.00000
    207      -9.0001      1.00000
    208      -8.9208      1.00000
    209      -8.9122      1.00000
    210      -8.8850      1.00000
    211      -8.8532      1.00000
    212      -8.8437      1.00000
    213      -8.8268      1.00000
    214      -8.7946      1.00000
    215      -8.7248      1.00000
    216      -8.6670      1.00000
    217      -8.5853      1.00000
    218      -8.5421      1.00000
    219      -8.5068      1.00000
    220      -8.4587      1.00000
    221      -8.4363      1.00000
    222      -8.4046      1.00000
    223      -8.2866      1.00000
    224      -8.2245      1.00000
    225      -7.9726      1.00000
    226      -7.9447      1.00000
    227      -7.6121      1.00000
    228      -7.5910      1.00000
    229      -7.4220      1.00000
    230      -7.3696      1.00000
    231      -7.3595      1.00000
    232      -7.3118      1.00000
    233      -7.1578      1.00000
    234      -7.1411      1.00000
    235      -7.0710      1.00000
    236      -7.0407      1.00000
    237      -7.0043      1.00000
    238      -6.9588      1.00000
    239      -6.8499      1.00000
    240      -6.8209      1.00000
    241      -6.7647      1.00000
    242      -6.7138      1.00000
    243      -6.6660      1.00000
    244      -6.6336      1.00000
    245      -6.6093      1.00000
    246      -6.5686      1.00000
    247      -6.5492      1.00000
    248      -6.5312      1.00000
    249      -6.5150      1.00000
    250      -6.4893      1.00000
    251      -6.4830      1.00000
    252      -6.4659      1.00000
    253      -6.4272      1.00000
    254      -6.3996      1.00000
    255      -6.3822      1.00000
    256      -6.3681      1.00000
    257      -6.3629      1.00000
    258      -6.3158      1.00000
    259      -6.2924      1.00000
    260      -6.2856      1.00000
    261      -6.2572      1.00000
    262      -6.1801      1.00000
    263      -6.1428      1.00000
    264      -6.1084      1.00000
    265      -6.0943      1.00000
    266      -5.9781      1.00000
    267      -5.9246      1.00000
    268      -5.8949      1.00000
    269      -5.8669      1.00000
    270      -5.8560      1.00000
    271      -5.8486      1.00000
    272      -5.8277      1.00000
    273      -5.8026      1.00000
    274      -5.7862      1.00000
    275      -5.7473      1.00000
    276      -5.7125      1.00000
    277      -5.7028      1.00000
    278      -5.5869      1.00000
    279      -5.5191      1.00000
    280      -5.4910      1.00000
    281      -5.4730      1.00000
    282      -5.4518      1.00000
    283      -5.4391      1.00000
    284      -5.4112      1.00000
    285      -5.4000      1.00000
    286      -5.3572      1.00000
    287      -5.3534      1.00000
    288      -5.3403      1.00000
    289      -5.3268      1.00000
    290      -5.2930      1.00000
    291      -5.2752      1.00000
    292      -5.2561      1.00000
    293      -5.2390      1.00000
    294      -5.1928      1.00000
    295      -5.1577      1.00000
    296      -5.1526      1.00000
    297      -5.1422      1.00000
    298      -5.1274      1.00000
    299      -5.1149      1.00000
    300      -5.1115      1.00000
    301      -5.0991      1.00000
    302      -5.0870      1.00000
    303      -5.0679      1.00000
    304      -5.0384      1.00000
    305      -5.0169      1.00000
    306      -5.0016      1.00000
    307      -4.9656      1.00000
    308      -4.9575      1.00000
    309      -4.9173      1.00000
    310      -4.8713      1.00000
    311      -4.8593      1.00000
    312      -4.7813      1.00000
    313      -4.7689      1.00000
    314      -4.7048      1.00000
    315      -4.6606      1.00000
    316      -4.6470      1.00000
    317      -4.6245      1.00000
    318      -4.5830      1.00000
    319      -4.5318      1.00000
    320      -4.5129      1.00000
    321      -4.5026      1.00000
    322      -4.4731      1.00000
    323      -4.3962      1.00000
    324      -4.3466      1.00000
    325      -4.3420      1.00000
    326      -4.2988      1.00000
    327      -4.2967      1.00000
    328      -4.2785      1.00000
    329      -4.2213      1.00000
    330      -4.2125      1.00000
    331      -4.1844      1.00000
    332      -4.1655      1.00000
    333      -4.1266      1.00000
    334      -4.1011      1.00000
    335      -4.0810      1.00000
    336      -4.0582      1.00000
    337      -4.0451      1.00000
    338      -4.0334      1.00000
    339      -4.0234      1.00000
    340      -4.0027      1.00000
    341      -3.9980      1.00000
    342      -3.9502      1.00000
    343      -3.9228      1.00000
    344      -3.9053      1.00000
    345      -3.8748      1.00000
    346      -3.8512      1.00000
    347      -3.8453      1.00000
    348      -3.8204      1.00000
    349      -3.8035      1.00000
    350      -3.7945      1.00000
    351      -3.7809      1.00000
    352      -3.7367      1.00000
    353      -3.6675      1.00000
    354      -3.6519      1.00000
    355      -3.6195      1.00000
    356      -3.5927      1.00000
    357      -3.5547      1.00000
    358      -3.5350      1.00000
    359      -3.5069      1.00000
    360      -3.4866      1.00000
    361      -3.4485      1.00000
    362      -3.4023      1.00000
    363      -3.3768      1.00000
    364      -3.3681      1.00000
    365      -3.3650      1.00000
    366      -3.3190      1.00000
    367      -3.3014      1.00000
    368      -3.2526      1.00000
    369      -3.2360      1.00000
    370      -3.1904      1.00000
    371      -3.0188      1.00000
    372      -2.9226      1.00000
    373      -2.8660      1.00000
    374      -2.7704      1.00000
    375      -2.6580      1.00000
    376      -2.6209      1.00000
    377      -2.5936      1.00000
    378      -2.5237      1.00000
    379      -2.2050      1.00000
    380      -2.1269      1.00000
    381       0.3423      1.00000
    382       0.3890      1.00000
    383       0.3978      1.00000
    384       0.4424      1.00000
    385       0.6462      1.00000
    386       2.7119      0.00000
    387       3.4554      0.00000
    388       4.0468      0.00000
    389       4.1508      0.00000
    390       4.5617      0.00000
    391       4.6419      0.00000
    392       4.7126      0.00000
    393       4.7575      0.00000
    394       4.8874      0.00000
    395       5.1002      0.00000
    396       5.1775      0.00000
    397       5.2600      0.00000
    398       5.2902      0.00000
    399       5.3416      0.00000
    400       5.4167      0.00000
    401       5.4849      0.00000
    402       5.4993      0.00000
    403       5.5721      0.00000
    404       5.5901      0.00000
    405       5.6344      0.00000
    406       5.7053      0.00000
    407       5.9589      0.00000
    408       6.0412      0.00000
    409       6.1110      0.00000
    410       6.1763      0.00000
    411       6.1931      0.00000
    412       6.2410      0.00000
    413       6.2868      0.00000
    414       6.3302      0.00000
    415       6.3778      0.00000
    416       6.4286      0.00000
    417       6.4816      0.00000
    418       6.4874      0.00000
    419       6.5494      0.00000
    420       6.5686      0.00000
    421       6.5997      0.00000
    422       6.6135      0.00000
    423       6.6766      0.00000
    424       6.7130      0.00000
    425       6.7669      0.00000
    426       6.7844      0.00000
    427       6.8053      0.00000
    428       6.8356      0.00000
    429       6.8453      0.00000
    430       6.8712      0.00000
    431       6.9006      0.00000
    432       6.9312      0.00000
    433       6.9358      0.00000
    434       6.9424      0.00000
    435       6.9702      0.00000
    436       6.9912      0.00000
    437       7.0108      0.00000
    438       7.0451      0.00000
    439       7.0778      0.00000
    440       7.1050      0.00000
    441       7.1409      0.00000
    442       7.1611      0.00000
    443       7.1989      0.00000
    444       7.2204      0.00000
    445       7.2811      0.00000
    446       7.2871      0.00000
    447       7.3130      0.00000
    448       7.3575      0.00000
    449       7.3621      0.00000
    450       7.3893      0.00000
    451       7.4142      0.00000
    452       7.4462      0.00000
    453       7.4969      0.00000
    454       7.5098      0.00000
    455       7.5287      0.00000
    456       7.5528      0.00000
    457       7.5957      0.00000
    458       7.6314      0.00000
    459       7.6386      0.00000
    460       7.6459      0.00000
    461       7.6723      0.00000
    462       7.7209      0.00000
    463       7.7314      0.00000
    464       7.7404      0.00000
    465       7.7911      0.00000
    466       7.7963      0.00000
    467       7.8401      0.00000
    468       7.8496      0.00000
    469       7.8636      0.00000
    470       7.9373      0.00000
    471       7.9508      0.00000
    472       7.9610      0.00000
    473       8.0041      0.00000
    474       8.0387      0.00000
    475       8.0667      0.00000
    476       8.1031      0.00000
    477       8.1110      0.00000
    478       8.1350      0.00000
    479       8.1579      0.00000
    480       8.2176      0.00000
    481       8.2552      0.00000
    482       8.2693      0.00000
    483       8.2731      0.00000
    484       8.2978      0.00000
    485       8.3620      0.00000
    486       8.4023      0.00000
    487       8.4117      0.00000
    488       8.4452      0.00000
    489       8.4887      0.00000
    490       8.5466      0.00000
    491       8.5676      0.00000
    492       8.5996      0.00000
    493       8.6110      0.00000
    494       8.6627      0.00000
    495       8.6716      0.00000
    496       8.7341      0.00000
    497       8.7470      0.00000
    498       8.7566      0.00000
    499       8.7770      0.00000
    500       8.8326      0.00000
    501       8.8396      0.00000
    502       8.8755      0.00000
    503       8.8921      0.00000
    504       8.9052      0.00000
    505       8.9258      0.00000
    506       8.9560      0.00000
    507       8.9944      0.00000
    508       9.0111      0.00000
    509       9.0389      0.00000
    510       9.1339      0.00000
    511       9.1525      0.00000
    512       9.2117      0.00000
    513       9.2450      0.00000
    514       9.2584      0.00000
    515       9.2725      0.00000
    516       9.2889      0.00000
    517       9.3401      0.00000
    518       9.3680      0.00000
    519       9.4194      0.00000
    520       9.4682      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
-79.953  15.923 -16.220  -0.014   0.012  -0.002  -0.013   0.011
 15.923   3.732  -6.564   0.008  -0.001  -0.006   0.009  -0.001
-16.220  -6.564  15.483  -0.011   0.002   0.008  -0.003   0.002
 -0.014   0.008  -0.011 -72.764  -0.012  -0.003 -63.447  -0.010
  0.012  -0.001   0.002  -0.012 -72.796  -0.009  -0.010 -63.476
 -0.002  -0.006   0.008  -0.003  -0.009 -72.773  -0.004  -0.007
 -0.013   0.009  -0.003 -63.447  -0.010  -0.004 -55.377  -0.008
  0.011  -0.001   0.002  -0.010 -63.476  -0.007  -0.008 -55.402
 -0.002  -0.006   0.005  -0.004  -0.007 -63.454  -0.003  -0.006
 -0.038  -0.013   0.048   8.855  -0.006  -0.001   5.241  -0.005
  0.004  -0.002   0.005  -0.006   8.849  -0.007  -0.005   5.243
  0.022   0.013  -0.028  -0.001  -0.007   8.853   0.007  -0.007
 -0.008  -0.002  -0.044   0.004   0.001  -0.020   0.000   0.001
 -0.013   0.002  -0.003   0.008  -0.019   0.001   0.007  -0.016
 -0.020  -0.001  -0.025   0.011   0.011   0.000   0.008   0.010
 -0.009   0.003  -0.004   0.001   0.005   0.007   0.001   0.005
 -0.004   0.001   0.012   0.018  -0.000   0.001   0.016  -0.000
 -0.021  -0.011   0.082  -0.018  -0.000   0.037  -0.015  -0.000
  0.011  -0.002   0.003  -0.006   0.015  -0.000  -0.005   0.017
 -0.001  -0.007   0.049  -0.018  -0.007   0.014  -0.016  -0.006
  0.011  -0.002  -0.003  -0.000   0.000  -0.006  -0.000  -0.002
  0.010   0.002  -0.023  -0.010  -0.000  -0.007  -0.013  -0.000
  0.033   0.035  -0.013   0.032  -0.000  -0.051   0.032  -0.001
 -0.009   0.001  -0.002   0.003  -0.017  -0.000   0.002  -0.015
  0.014   0.022  -0.010   0.025   0.002  -0.028   0.024   0.001
 -0.011  -0.001  -0.001  -0.000   0.001   0.004  -0.001  -0.000
 -0.012  -0.009   0.002   0.009   0.000   0.017   0.007   0.001
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.005  -0.000
  0.001   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.008   0.001  -0.022  -0.002   0.001  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.001   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.010   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.012  -0.000   0.033   0.001  -0.022   0.027   0.001
 -0.001  -0.001  -0.000   0.004   0.017   0.005   0.003   0.017
  0.004   0.006   0.001   0.001   0.006   0.017   0.003   0.005
 -0.002  -0.001   0.000  -0.002   0.023  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.003  -0.009   0.013   0.002
  0.001   0.001  -0.000  -0.003  -0.001   0.000  -0.003  -0.002
 -0.001  -0.004  -0.002  -0.006  -0.002  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.922  15.883 -16.217   0.001   0.012  -0.021   0.002   0.010
 15.883   3.754  -6.501   0.000  -0.001   0.005  -0.001  -0.001
-16.217  -6.501  15.863   0.028   0.001  -0.035   0.017   0.002
  0.001   0.000   0.028 -72.661  -0.004   0.015 -63.362  -0.003
  0.012  -0.001   0.001  -0.004 -72.684  -0.002  -0.003 -63.390
 -0.021   0.005  -0.035   0.015  -0.002 -72.680   0.002  -0.002
  0.002  -0.001   0.017 -63.362  -0.003   0.002 -55.303  -0.003
  0.010  -0.001   0.002  -0.003 -63.390  -0.002  -0.003 -55.334
 -0.019   0.006  -0.020   0.002  -0.002 -63.373  -0.006  -0.001
  0.008   0.001  -0.034   8.875   0.000   0.111   5.262   0.001
  0.003  -0.002   0.009   0.000   8.947   0.000   0.001   5.344
 -0.031  -0.005   0.049   0.111   0.000   8.814   0.121   0.000
  0.008  -0.057   0.067  -0.013   0.000   0.001  -0.009   0.000
 -0.004  -0.001   0.001   0.009  -0.020   0.000   0.008  -0.020
 -0.013  -0.031   0.037   0.002   0.011   0.014   0.002   0.010
 -0.002  -0.000   0.002   0.000   0.008   0.008   0.000   0.010
 -0.008   0.015  -0.017   0.024  -0.000  -0.003   0.023  -0.000
 -0.093   0.030   0.126   0.015   0.001  -0.001   0.013   0.000
  0.002  -0.000   0.000  -0.006   0.011   0.001  -0.005   0.009
 -0.039   0.015   0.074  -0.000  -0.005  -0.010  -0.001  -0.004
  0.002   0.000  -0.003   0.001   0.004  -0.006   0.000   0.006
  0.030  -0.008  -0.035  -0.013  -0.000   0.006  -0.009  -0.000
  0.169   0.072  -0.036  -0.041  -0.001   0.029  -0.040  -0.001
  0.000   0.001   0.000   0.002   0.016  -0.001   0.001   0.017
  0.088   0.043  -0.023  -0.016  -0.001   0.022  -0.015  -0.003
 -0.001  -0.001  -0.000  -0.001  -0.033   0.003  -0.001  -0.034
 -0.048  -0.018   0.008  -0.014   0.001  -0.030  -0.016   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.000
  0.001   0.000  -0.002   0.000  -0.018  -0.000   0.000  -0.013
 -0.002  -0.002  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.001  -0.017   0.001   0.001  -0.012
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.014  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.001   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.023  -0.000
 -0.008   0.002  -0.008  -0.061  -0.002   0.085  -0.062  -0.002
 -0.001  -0.001  -0.000  -0.000   0.007   0.001  -0.000   0.018
  0.004  -0.002   0.003   0.045   0.003  -0.042   0.049   0.003
 -0.002  -0.002  -0.000  -0.002   0.015  -0.003  -0.002   0.023
 -0.010  -0.002  -0.006  -0.042   0.000   0.061  -0.044  -0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.002   0.003  -0.002  -0.037   0.002   0.038  -0.049   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.124  -0.001   0.115   0.010  -0.014  -0.124  -0.011   0.015   0.005   0.000  -0.002   0.261   0.006   0.164  -0.005
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.115  -0.002   2.357  -0.011  -0.405  -0.397   0.012   0.433   0.012  -0.000  -0.011  -0.052   0.010  -0.036   0.003
 -0.000   0.010   0.000  -0.011   2.030   0.015   0.012  -0.049  -0.015  -0.000   0.003   0.000   0.012  -0.014   0.031   0.076
 -0.001  -0.014   0.002  -0.405   0.015   2.546   0.433  -0.015  -0.598  -0.011   0.000   0.017   0.111   0.005   0.072   0.001
 -0.000  -0.124   0.002  -0.397   0.012   0.433   0.444  -0.013  -0.461  -0.012   0.000   0.012   0.056  -0.011   0.040  -0.004
  0.000  -0.011  -0.000   0.012  -0.049  -0.015  -0.013   0.074   0.016   0.000  -0.002  -0.000  -0.013   0.016  -0.033  -0.083
  0.001   0.015  -0.002   0.433  -0.015  -0.598  -0.461   0.016   0.658   0.012  -0.000  -0.017  -0.121  -0.005  -0.079  -0.001
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.012   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.017   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002   0.000
  0.001   0.261  -0.000  -0.052   0.012   0.111   0.056  -0.013  -0.121  -0.002   0.000   0.003   1.910  -0.003  -0.054  -0.005
  0.000   0.006  -0.000   0.010  -0.014   0.005  -0.011   0.016  -0.005   0.000  -0.001   0.000  -0.003   2.005  -0.000  -0.002
  0.000   0.164  -0.000  -0.036   0.031   0.072   0.040  -0.033  -0.079  -0.001   0.001   0.002  -0.054  -0.000   1.967  -0.005
 -0.000  -0.005   0.000   0.003   0.076   0.001  -0.004  -0.083  -0.001   0.000   0.003   0.000  -0.005  -0.002  -0.005   1.998
 -0.000  -0.065   0.000   0.035  -0.008  -0.023  -0.039   0.009   0.025   0.002  -0.000  -0.000   0.022  -0.000   0.012  -0.000
  0.001  -0.020  -0.000   0.041  -0.001  -0.051  -0.045   0.001   0.055   0.001  -0.000  -0.001  -0.007   0.000   0.002   0.001
 -0.000  -0.000  -0.000   0.001  -0.004  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.012  -0.000   0.001
  0.001  -0.011  -0.000   0.023   0.000  -0.031  -0.025  -0.000   0.033   0.001   0.000  -0.001   0.002  -0.000  -0.008   0.001
 -0.000   0.003   0.000  -0.000   0.004   0.001   0.000  -0.005  -0.002   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.006   0.001   0.021   0.006  -0.001  -0.023  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.008  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003  -0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.000   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.000  -0.020   0.001   0.031   0.018  -0.001  -0.026  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.001   0.001  -0.003  -0.001  -0.000   0.000   0.000  -0.001  -0.005   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.013  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.002   0.005  -0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002
 -0.001   0.000   0.000  -0.013  -0.000   0.019   0.012  -0.000  -0.016  -0.000   0.000   0.000  -0.001  -0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.001   0.001   0.000  -0.016   0.000   0.005   0.011  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -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   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.637  -0.001   0.321  -0.016  -0.322  -0.350   0.018   0.352   0.010  -0.000  -0.010  -0.243  -0.007  -0.137  -0.009
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.321  -0.001   0.145  -0.005  -0.137  -0.159   0.005   0.156   0.004  -0.000  -0.004  -0.114  -0.002  -0.065  -0.004
 -0.000  -0.016   0.000  -0.005   0.007   0.006   0.005  -0.004  -0.006  -0.000   0.000   0.000  -0.001   0.044  -0.005  -0.037
 -0.001  -0.322   0.001  -0.137   0.006   0.152   0.156  -0.006  -0.171  -0.004   0.000   0.004   0.125   0.002   0.073   0.001
 -0.000  -0.350   0.001  -0.159   0.005   0.156   0.175  -0.006  -0.178  -0.005   0.000   0.005   0.124   0.003   0.071   0.004
  0.000   0.018  -0.000   0.005  -0.004  -0.006  -0.006   0.000   0.006   0.000   0.000  -0.000   0.001  -0.048   0.005   0.041
  0.001   0.352  -0.001   0.156  -0.006  -0.171  -0.178   0.006   0.192   0.005  -0.000  -0.006  -0.136  -0.002  -0.080  -0.001
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.243   0.002  -0.114  -0.001   0.125   0.124   0.001  -0.136  -0.004  -0.000   0.005   0.074   0.003   0.045   0.003
 -0.000  -0.007   0.000  -0.002   0.044   0.002   0.003  -0.048  -0.002  -0.000   0.002   0.000   0.003  -0.004   0.002   0.000
 -0.000  -0.137   0.001  -0.065  -0.005   0.073   0.071   0.005  -0.080  -0.002  -0.000   0.003   0.045   0.002   0.023   0.001
 -0.000  -0.009   0.000  -0.004  -0.037   0.001   0.004   0.041  -0.001  -0.000  -0.002   0.000   0.003   0.000   0.001  -0.003
  0.000   0.062  -0.000  -0.024  -0.001  -0.068   0.026   0.001   0.074  -0.001  -0.000  -0.003  -0.018  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.009  -0.008   0.000   0.009   0.000  -0.000  -0.000  -0.002  -0.000  -0.003  -0.000
 -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004  -0.000  -0.005  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.005  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.001  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.004   0.000  -0.005  -0.000
  0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002   0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
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  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.000   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      0.0046: real time      0.0046
    FORNL :  cpu time      0.2878: real time      0.2885
    STRESS:  cpu time      2.9953: real time      3.0023
    FORCOR:  cpu time      0.4550: real time      0.4561
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   961.43978   961.43978   961.43978
  Ewald    -222.50243 -1810.08884 -1804.45505   945.98798  1063.54677   796.56439
  Hartree 22864.93979 21380.35983 21363.78001   950.30004   984.90317   715.40301
  E(xc)   -4581.13554 -4581.20275 -4580.51004     0.30633    -0.22021     0.24999
  Local  -37992.67242-34926.28000-34921.08571 -1904.80275 -2043.76791 -1510.23984
  n-local   424.95978   430.97684   418.73553    -1.61823     9.95685     2.35428
  augment  3760.72881  3762.01125  3764.15425     2.40513    -0.53405     0.41312
  Kinetic 14785.61351 14784.23249 14799.35483     7.44804   -13.89128    -4.83507
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.37128     1.44859     1.41358     0.02654    -0.00665    -0.09012
  in kB       0.92279     0.97482     0.95126     0.01786    -0.00448    -0.06065
  external pressure =        0.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2380.84
      direct lattice vectors                 reciprocal lattice vectors
    13.701671243  0.063766758  0.033327945     0.072789751  0.041915582 -0.000421768
    -6.800143311 11.809425210  0.043131788    -0.000391933  0.084454111 -0.000456926
     0.039207013  0.079579330 14.675097797    -0.000164158 -0.000343413  0.068144947

  length of vectors
    13.701860158 13.627411097 14.675365938     0.083996677  0.084456256  0.068146010


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.106E+04 0.598E+03 -.443E+03   0.106E+04 -.604E+03 0.444E+03   -.308E+01 0.631E+01 -.958E-01
   -.989E+02 0.194E+03 -.255E+03   0.101E+03 -.190E+03 0.255E+03   -.254E+01 -.481E+01 -.335E+00
   -.252E+03 0.178E+03 -.991E+02   0.258E+03 -.170E+03 0.101E+03   -.516E+01 -.816E+01 -.225E+01
   0.247E+03 -.164E+03 0.152E+03   -.253E+03 0.155E+03 -.154E+03   0.532E+01 0.813E+01 0.220E+01
   0.210E+03 -.144E+03 0.233E+03   -.213E+03 0.139E+03 -.234E+03   0.351E+01 0.574E+01 0.402E+00
   0.202E+03 -.162E+03 0.243E+03   -.205E+03 0.155E+03 -.241E+03   0.306E+01 0.758E+01 -.161E+01
   0.307E+03 -.897E+02 0.260E+03   -.310E+03 0.837E+02 -.258E+03   0.305E+01 0.595E+01 -.233E+01
   -.420E+02 -.313E+02 -.406E+03   0.436E+02 0.378E+02 0.407E+03   -.161E+01 -.645E+01 -.116E+01
   -.292E+03 0.165E+03 -.170E+03   0.295E+03 -.157E+03 0.168E+03   -.273E+01 -.778E+01 0.166E+01
   -.199E+03 -.129E+03 0.833E+02   0.198E+03 0.128E+03 -.825E+02   0.649E+00 0.153E+01 -.855E+00
   0.278E+03 -.464E+02 0.114E+03   -.277E+03 0.463E+02 -.113E+03   -.330E+00 0.151E+00 -.722E+00
   -.482E+02 0.115E+03 0.222E+02   0.452E+02 -.118E+03 -.248E+02   0.299E+01 0.238E+01 0.263E+01
   -.295E+03 0.353E+02 -.155E+03   0.294E+03 -.350E+02 0.154E+03   0.184E+00 -.328E+00 0.915E+00
   0.653E+02 -.189E+03 -.147E+03   -.614E+02 0.193E+03 0.150E+03   -.389E+01 -.349E+01 -.342E+01
   0.197E+03 0.124E+03 -.122E+03   -.196E+03 -.122E+03 0.122E+03   -.813E+00 -.145E+01 0.885E+00
   -.717E+02 0.284E+03 0.187E+03   0.658E+02 -.282E+03 -.190E+03   0.594E+01 -.219E+01 0.343E+01
   -.622E+01 -.278E+03 0.391E+03   0.914E+01 0.275E+03 -.387E+03   -.295E+01 0.313E+01 -.444E+01
   -.244E+03 -.147E+03 0.275E+03   0.247E+03 0.146E+03 -.267E+03   -.258E+01 0.459E+00 -.749E+01
   0.115E+02 0.345E+03 0.238E+03   -.133E+02 -.337E+03 -.240E+03   0.175E+01 -.836E+01 0.167E+01
   0.224E+02 -.361E+03 -.264E+03   -.210E+02 0.354E+03 0.264E+03   -.139E+01 0.707E+01 -.770E+00
   0.182E+03 0.139E+03 -.295E+03   -.185E+03 -.138E+03 0.287E+03   0.268E+01 -.876E+00 0.762E+01
   -.103E+02 -.276E+03 -.722E+02   0.165E+02 0.274E+03 0.751E+02   -.614E+01 0.220E+01 -.292E+01
   0.264E+03 0.229E+03 -.152E+03   -.268E+03 -.226E+03 0.143E+03   0.372E+01 -.317E+01 0.870E+01
   -.158E+02 -.104E+03 -.798E+02   0.160E+02 0.105E+03 0.802E+02   -.222E+00 -.599E+00 -.398E+00
   -.148E+02 -.127E+03 -.128E+03   0.150E+02 0.125E+03 0.132E+03   -.119E+00 0.175E+01 -.458E+01
   0.140E+03 0.412E+02 -.112E+03   -.144E+03 -.416E+02 0.109E+03   0.367E+01 0.403E+00 0.258E+01
   0.137E+03 0.412E+02 -.487E+02   -.139E+03 -.393E+02 0.449E+02   0.249E+01 -.208E+01 0.393E+01
   0.111E+03 -.119E+02 -.651E+02   -.110E+03 0.137E+02 0.626E+02   -.176E+01 -.183E+01 0.265E+01
   -.312E+00 -.145E+03 0.422E+01   0.185E+01 0.143E+03 -.572E+00   -.158E+01 0.133E+01 -.377E+01
   -.972E+02 0.702E+02 -.789E+02   0.966E+02 -.698E+02 0.787E+02   0.540E+00 -.448E+00 0.167E+00
   0.515E+02 0.153E+03 0.126E+03   -.528E+02 -.153E+03 -.130E+03   0.138E+01 -.562E+00 0.427E+01
   -.121E+03 -.378E+02 0.781E+02   0.123E+03 0.364E+02 -.742E+02   -.224E+01 0.148E+01 -.401E+01
   0.140E+02 0.130E+03 0.123E+03   -.144E+02 -.128E+03 -.128E+03   0.310E+00 -.163E+01 0.462E+01
   -.796E+01 0.853E+02 0.472E+02   0.792E+01 -.858E+02 -.475E+02   0.330E-01 0.534E+00 0.358E+00
   -.151E+03 -.375E+02 0.108E+03   0.155E+03 0.379E+02 -.106E+03   -.359E+01 -.395E+00 -.270E+01
   0.998E+02 -.814E+02 0.594E+02   -.992E+02 0.810E+02 -.591E+02   -.664E+00 0.390E+00 -.314E+00
   -.995E+02 0.114E+02 0.412E+02   0.978E+02 -.134E+02 -.383E+02   0.184E+01 0.207E+01 -.296E+01
   -.158E+03 0.119E+02 -.221E+03   0.161E+03 -.365E+02 0.236E+03   -.303E+01 0.246E+02 -.148E+02
   -.141E+03 0.117E+01 -.299E+03   0.142E+03 -.302E+02 0.315E+03   -.123E+01 0.291E+02 -.153E+02
   0.197E+03 -.139E+03 -.349E+03   -.189E+03 0.153E+03 0.374E+03   -.741E+01 -.132E+02 -.253E+02
   -.258E+03 -.224E+02 0.247E+03   0.279E+03 0.238E+02 -.254E+03   -.212E+02 -.147E+01 0.694E+01
   0.227E+03 -.429E+01 0.259E+03   -.233E+03 0.322E+02 -.267E+03   0.644E+01 -.280E+02 0.780E+01
   0.156E+03 -.121E+03 -.232E+03   -.146E+03 0.135E+03 0.253E+03   -.103E+02 -.146E+02 -.207E+02
   -.724E+02 -.162E+03 0.104E+03   0.996E+02 0.152E+03 -.106E+03   -.273E+02 0.100E+02 0.203E+01
   0.448E+02 -.205E+03 -.267E+03   -.241E+02 0.220E+03 0.288E+03   -.208E+02 -.155E+02 -.218E+02
   0.143E+03 -.301E+02 0.196E+03   -.146E+03 0.548E+02 -.211E+03   0.320E+01 -.248E+02 0.146E+02
   0.131E+03 -.284E+01 0.295E+03   -.132E+03 0.317E+02 -.311E+03   0.105E+01 -.289E+02 0.161E+02
   -.129E+03 0.483E+02 -.105E+03   0.135E+03 -.771E+02 0.114E+03   -.619E+01 0.289E+02 -.932E+01
   -.209E+03 0.230E+02 0.192E+03   0.228E+03 -.203E+02 -.194E+03   -.194E+02 -.274E+01 0.217E+01
   0.257E+03 -.533E+02 -.172E+03   -.277E+03 0.515E+02 0.170E+03   0.199E+02 0.178E+01 0.124E+01
   -.148E+03 0.140E+03 0.264E+03   0.137E+03 -.155E+03 -.284E+03   0.107E+02 0.151E+02 0.202E+02
   0.212E+03 0.374E+02 -.195E+03   -.233E+03 -.388E+02 0.202E+03   0.211E+02 0.139E+01 -.711E+01
   -.407E+02 0.197E+03 0.249E+03   0.198E+02 -.212E+03 -.271E+03   0.209E+02 0.153E+02 0.219E+02
   0.760E+02 0.132E+03 -.140E+03   -.103E+03 -.122E+03 0.142E+03   0.269E+02 -.103E+02 -.213E+01
   -.185E+03 0.142E+03 0.333E+03   0.178E+03 -.154E+03 -.359E+03   0.715E+01 0.123E+02 0.256E+02
   -.188E+03 -.288E+03 0.906E+02   0.180E+03 0.319E+03 -.838E+02   0.753E+01 -.307E+02 -.679E+01
   -.172E+03 -.298E+03 0.290E+02   0.164E+03 0.330E+03 -.230E+02   0.784E+01 -.326E+02 -.606E+01
   0.391E+03 -.548E+02 -.323E+02   -.418E+03 0.407E+02 0.461E+02   0.273E+02 0.141E+02 -.138E+02
   -.230E+03 0.309E+03 -.131E+03   0.242E+03 -.321E+03 0.142E+03   -.123E+02 0.121E+02 -.115E+02
   -.529E+02 -.346E+03 0.255E+03   0.378E+02 0.374E+03 -.256E+03   0.151E+02 -.280E+02 0.798E+00
   0.388E+03 -.192E+03 0.226E+02   -.415E+03 0.192E+03 -.768E+01   0.274E+02 0.494E+00 -.150E+02
   -.129E+03 0.166E+03 -.290E+03   0.138E+03 -.175E+03 0.302E+03   -.905E+01 0.981E+01 -.128E+02
   0.409E+03 -.189E+03 0.656E+02   -.440E+03 0.185E+03 -.563E+02   0.315E+02 0.418E+01 -.930E+01
   -.680E+02 0.294E+03 0.299E+02   0.892E+02 -.300E+03 -.145E+02   -.213E+02 0.623E+01 -.155E+02
   0.171E+03 -.314E+03 0.186E+03   -.183E+03 0.326E+03 -.198E+03   0.119E+02 -.121E+02 0.120E+02
   -.366E+03 0.212E+03 -.987E+02   0.397E+03 -.208E+03 0.899E+02   -.314E+02 -.375E+01 0.882E+01
   0.200E+03 -.245E+03 0.164E+03   -.209E+03 0.256E+03 -.176E+03   0.895E+01 -.110E+02 0.120E+02
   0.745E+02 -.293E+03 -.564E+02   -.955E+02 0.298E+03 0.417E+02   0.210E+02 -.496E+01 0.147E+02
   -.413E+03 0.528E+02 0.129E+02   0.440E+03 -.385E+02 -.260E+02   -.276E+02 -.144E+02 0.131E+02
   -.379E+03 0.202E+03 0.167E+02   0.406E+03 -.202E+03 -.329E+02   -.272E+02 -.838E-01 0.163E+02
   0.162E+03 0.331E+03 -.744E+02   -.147E+03 -.359E+03 0.730E+02   -.153E+02 0.281E+02 0.145E+01
   0.138E+03 0.270E+03 -.130E+03   -.130E+03 -.301E+03 0.124E+03   -.801E+01 0.305E+02 0.631E+01
   0.170E+03 0.309E+03 -.456E+02   -.162E+03 -.342E+03 0.403E+02   -.781E+01 0.328E+02 0.531E+01
   0.671E+02 -.139E+03 -.329E+03   -.456E+02 0.145E+03 0.353E+03   -.216E+02 -.584E+01 -.243E+02
   0.545E+02 -.233E+03 -.357E+03   -.315E+02 0.245E+03 0.377E+03   -.231E+02 -.118E+02 -.203E+02
   0.787E+02 0.107E+03 -.335E+03   -.901E+02 -.865E+02 0.353E+03   0.114E+02 -.210E+02 -.181E+02
   -.341E+02 0.259E+03 0.357E+03   0.102E+02 -.273E+03 -.382E+03   0.239E+02 0.137E+02 0.251E+02
   -.727E+02 -.149E+03 0.286E+03   0.870E+02 0.128E+03 -.299E+03   -.143E+02 0.214E+02 0.128E+02
   0.121E+03 0.144E+03 -.234E+03   -.135E+03 -.122E+03 0.249E+03   0.144E+02 -.222E+02 -.146E+02
   -.985E+02 0.890E+02 0.266E+03   0.776E+02 -.951E+02 -.291E+03   0.210E+02 0.611E+01 0.248E+02
   0.141E+03 0.117E+03 -.218E+03   -.161E+03 -.102E+03 0.229E+03   0.198E+02 -.149E+02 -.116E+02
   -.130E+03 -.113E+03 0.198E+03   0.150E+03 0.982E+02 -.211E+03   -.198E+02 0.151E+02 0.122E+02
   -.105E+03 -.106E+03 0.326E+03   0.116E+03 0.852E+02 -.344E+03   -.116E+02 0.208E+02 0.185E+02
   -.454E+01 -.294E+03 -.188E+03   0.281E+02 0.310E+03 0.212E+03   -.236E+02 -.155E+02 -.241E+02
   -.485E+02 0.244E+03 0.344E+03   0.252E+02 -.257E+03 -.364E+03   0.234E+02 0.123E+02 0.203E+02
   0.215E+03 -.931E+02 0.404E+03   -.227E+03 0.903E+02 -.426E+03   0.120E+02 0.281E+01 0.220E+02
   -.100E+03 0.852E+02 -.409E+03   0.110E+03 -.843E+02 0.425E+03   -.971E+01 -.834E+00 -.161E+02
   0.208E+03 -.681E+02 0.367E+03   -.218E+03 0.658E+02 -.384E+03   0.102E+02 0.217E+01 0.176E+02
   0.187E+03 -.294E+02 0.277E+03   -.183E+03 0.500E+02 -.299E+03   -.378E+01 -.206E+02 0.220E+02
   -.190E+03 0.159E+02 -.292E+03   0.185E+03 -.360E+02 0.314E+03   0.432E+01 0.202E+02 -.216E+02
   -.240E+03 0.101E+03 -.375E+03   0.252E+03 -.988E+02 0.397E+03   -.123E+02 -.244E+01 -.222E+02
   0.127E+03 -.245E+03 -.964E+02   -.131E+03 0.259E+03 0.761E+02   0.357E+01 -.136E+02 0.203E+02
   0.139E+03 -.295E+03 -.210E+03   -.145E+03 0.312E+03 0.203E+03   0.654E+01 -.170E+02 0.750E+01
   0.139E+03 0.285E+03 -.698E+02   -.140E+03 -.301E+03 0.439E+02   0.559E+00 0.167E+02 0.260E+02
   -.214E+03 -.197E+03 0.813E+02   0.231E+03 0.199E+03 -.885E+02   -.167E+02 -.256E+01 0.725E+01
   0.178E+03 0.348E+03 0.913E+01   -.184E+03 -.373E+03 -.330E+02   0.550E+01 0.250E+02 0.239E+02
   0.108E+03 0.268E+03 -.612E+02   -.108E+03 -.290E+03 0.385E+02   0.255E+00 0.228E+02 0.228E+02
   -.377E+03 0.623E+02 -.953E+02   0.402E+03 -.687E+02 0.769E+02   -.251E+02 0.638E+01 0.185E+02
   -.433E+03 0.502E+02 0.124E+03   0.451E+03 -.544E+02 -.131E+03   -.177E+02 0.416E+01 0.713E+01
   0.968E+02 -.340E+03 -.135E+03   -.963E+02 0.360E+03 0.127E+03   -.486E+00 -.207E+02 0.811E+01
   0.387E+03 -.648E+02 -.108E+03   -.406E+03 0.692E+02 0.115E+03   0.183E+02 -.445E+01 -.721E+01
   -.288E+02 0.369E+03 0.189E+03   0.280E+02 -.390E+03 -.181E+03   0.785E+00 0.215E+02 -.784E+01
   0.517E+03 -.197E+02 -.538E+02   -.541E+03 0.234E+02 0.614E+02   0.237E+02 -.368E+01 -.760E+01
   0.376E+03 -.658E+02 0.707E+02   -.401E+03 0.723E+02 -.522E+02   0.248E+02 -.650E+01 -.186E+02
   -.141E+03 0.234E+03 0.617E+02   0.144E+03 -.247E+03 -.413E+02   -.284E+01 0.135E+02 -.205E+02
   -.138E+03 0.296E+03 0.222E+03   0.145E+03 -.311E+03 -.215E+03   -.642E+01 0.160E+02 -.758E+01
   -.163E+03 -.363E+03 0.217E+01   0.169E+03 0.389E+03 0.216E+02   -.547E+01 -.262E+02 -.238E+02
   -.952E+02 -.275E+03 0.810E+01   0.954E+02 0.298E+03 0.150E+02   -.260E+00 -.227E+02 -.232E+02
   -.159E+03 -.273E+03 0.967E+02   0.159E+03 0.289E+03 -.704E+02   -.381E+00 -.157E+02 -.264E+02
 -----------------------------------------------------------------------------------------------
   -.812E+01 0.358E+01 -.429E+01   0.853E-12 -.182E-11 -.142E-13   0.813E+01 -.383E+01 0.492E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.49770      6.55633      9.85514        -0.034006     -0.011822      0.055280
      1.55257      5.22825     11.35677         0.012654      0.003009      0.004300
      8.42625      1.29499      6.44102         0.026000      0.038633      0.011976
     -1.49118     10.67640      8.28570        -0.024073     -0.037813     -0.016021
      5.38894      6.71408      3.32967         0.004116      0.007328      0.025125
     -2.99901      8.00494      8.17216         0.028795      0.009576     -0.026524
      3.74810      4.06899      3.39524         0.020351      0.008822     -0.033334
      3.19241      7.88812     11.30778         0.009903     -0.014190      0.011503
      9.93990      3.95529      6.56737        -0.035505     -0.001064     -0.001274
     -3.63788     11.86834     13.18699         0.005608      0.003351     -0.011946
     -1.50496      2.76383     13.08757         0.007644      0.024147     -0.015327
      5.37972      9.18482     13.21904        -0.010428      0.001214      0.010319
      8.44055      9.18811      1.64882        -0.019657     -0.000414      0.012274
      1.56508      2.76867      1.50086         0.001790     -0.003191     -0.006821
     10.57321      0.08424      1.54850        -0.007353      0.006411      0.004216
     -1.49667      5.27753      8.21835         0.005887     -0.002306      0.001760
      3.14893      7.86557      8.24797        -0.029258      0.006578      0.012734
      9.96363      3.91589      3.40814        -0.005850      0.002477     -0.000786
      5.28388      1.31900      3.42030         0.008860      0.016694      0.021200
      1.65604     10.63817     11.28764        -0.001940      0.032193     -0.024321
     -3.02650      8.03500     11.31962         0.002094      0.001760     -0.004971
      8.43419      6.68489      6.52247        -0.015818      0.007252     -0.001513
      3.79812      4.09992      6.43945         0.013553     -0.021150      0.003780
     -1.50235      2.69406      1.60507         0.007535      0.009648      0.008856
     -1.42712     10.73280     11.40890         0.018963     -0.001194      0.023808
     -1.46165      5.30355     11.42336        -0.027402     -0.039080     -0.029335
      5.36149      1.31639      6.51486        -0.000776     -0.019637     -0.034071
      5.38216      9.15876      1.66774         0.028537      0.060526     -0.025538
      5.39322      6.80184      6.42362         0.023510     -0.018730      0.028144
     -3.68477     11.80151      1.57946        -0.020434     -0.022256      0.019944
      1.54075      5.16770      8.26909        -0.021040      0.008888     -0.027465
      1.57691     10.66192      8.21335         0.001893      0.025139      0.017217
      8.36532      1.22343      3.31303        -0.048566     -0.003940     -0.026037
      8.43883      9.25786     13.12626         0.000876     -0.045466      0.018558
      8.40845      6.65053      3.30249         0.043669      0.008128      0.035584
     10.62983      0.14938     13.15094         0.021175     -0.018448     -0.020501
      1.55322      2.79175     13.04460        -0.014086     -0.021038      0.034173
     11.71655      1.32945      1.93104        -0.009531     -0.019189      0.013881
     -1.87559      9.32411     11.71705        -0.002179     -0.007652     -0.003839
      0.03563      5.50290     11.88590         0.002924     -0.000551      0.012586
     -1.80001      6.94920      8.00912         0.001737      0.014954      0.009342
      1.92361      6.63409      8.10296        -0.004904      0.013239      0.008823
      6.86151      1.54678      6.86223         0.005235      0.003551      0.009085
      4.90916     10.87976     13.17446         0.012801      0.009956      0.025045
      6.78719      9.49435      2.14868         0.009929     -0.001067      0.011549
     -4.78513     10.62513     12.80640         0.012000      0.035980     -0.024084
      8.81908      2.62726      2.98964         0.012062      0.014727     -0.015523
      5.02088      5.34205      6.61545         0.000973      0.003390      0.009938
      4.92876      2.97165      3.36665         0.004321      0.008791      0.005721
      2.01810      8.98085     11.24557         0.007316     -0.038121     -0.026298
      0.07894     10.41562      7.87225        -0.003009     -0.002243     -0.011932
      8.74474      5.01456      6.73583         0.004753     -0.018266     -0.003994
      0.14448      2.45918     12.56965        -0.013744      0.001229     -0.013673
      2.04571      1.07890      1.55492        -0.014683      0.006940     -0.012548
      6.91733      6.46430      2.81852        -0.016838     -0.001222     -0.010005
     11.32488      3.77667      2.34237        -0.005408      0.008934      0.000860
     -2.28736     11.77405     12.09233        -0.008314      0.008854      0.002380
     -2.05332      4.17888     12.25412         0.001106     -0.005535      0.008692
     11.16640      4.20810      7.54122         0.008413      0.003455      0.003922
      4.33871      7.74212      6.99158         0.005082     -0.001721      0.011124
      4.84861      0.26141      7.52403        -0.003605      0.006325     -0.001913
      4.30022      8.18081     12.39945        -0.041161      0.013851     -0.010476
      4.80358      8.02831      2.56178        -0.016719     -0.008631      0.021422
      4.26414      0.30231      2.47739        -0.001213      0.004189     -0.002163
     -4.21538      7.75220      7.18476         0.002699     -0.000127     -0.004822
      2.12884      3.92286     12.14228         0.014975      0.008442     -0.011226
      2.61872      3.80010      2.31078         0.011111     -0.001911     -0.001071
      2.68258     11.61809     12.25862         0.018965     -0.016116      0.000269
      9.00762      7.78434      2.48656        -0.000095      0.006760     -0.013658
      2.08748     11.69728      7.18509         0.002366     -0.008371     -0.008507
      2.57607      4.24299      7.66797         0.010093     -0.003235     -0.008885
     -4.37500      8.18065     12.39847         0.004028     -0.001963     -0.002165
      9.22866      0.17179      2.64743         0.015128     -0.022782     -0.005870
     -0.07096      2.83338      2.08884         0.008484      0.001285      0.007441
      0.01785     10.94623     11.79497        -0.005078      0.005169      0.004629
     -2.17544      6.58449     11.76159        -0.006506      0.024900     -0.003562
      0.16744      4.91039      7.71359        -0.003397     -0.006031     -0.004704
      2.33449      9.39380      7.97024         0.017926     -0.025115     -0.005051
      4.61274      2.57989      6.78365        -0.021976      0.035018     -0.004639
      7.01153      9.11265     12.62544        -0.008875     -0.004836     -0.017391
      4.46549     10.34013      1.86951         0.006174     -0.017102     -0.017030
      2.46810      1.60985     12.83936         0.001752     -0.004659      0.004680
      9.12427      5.37120      2.95538        -0.004173     -0.006888      0.001493
      6.76353      7.10074      6.96914        -0.010891      0.006551      0.017360
      6.92511      0.99554      2.92454         0.023167     -0.000386     -0.008350
     -2.37514      9.49990      7.76429         0.000023      0.002393      0.004434
      2.48890      6.45327     11.66520         0.007732      0.030985     -0.001107
      4.45663      5.50129      2.99184        -0.024613     -0.033953     -0.008379
     11.22992      1.46791     12.67853        -0.001346     -0.007995     -0.012748
     -4.30199     10.48846      2.04302         0.010195      0.007304      0.004037
      9.31988      2.45952      6.97223        -0.000820     -0.006605      0.000979
     -1.58430      2.96116      0.10467        -0.001318     -0.009072     -0.010328
     -1.56370     11.00110      9.86918         0.003428      0.010342     -0.008961
     -1.46075      4.94861      9.96359         0.004651     -0.008079      0.005266
      3.87128      7.78245      9.81866         0.033893     -0.023425      0.017352
      5.22995      0.76513      5.11728         0.009313     -0.010893     -0.013067
      5.37973      8.65567      0.24235         0.014968     -0.025059     -0.008617
     -3.13016     11.65062      0.15563         0.009752     -0.016741     -0.029825
     10.40257      3.82166      5.03464         0.001712     -0.013978     -0.007402
      5.40874      7.12766      4.89262        -0.011023      0.006796      0.009108
     -3.47416      8.14097      9.69726        -0.013981      0.008686      0.024802
      1.51981      4.81671      9.79387        -0.004609     -0.012137      0.005122
      3.14028      4.18412      4.87698        -0.004064      0.016915      0.017709
     10.07586      0.30362     14.57395        -0.012501      0.021161      0.022868
      8.50528      8.99037     14.62800        -0.000111      0.012097     -0.010232
      8.49887      0.97949      4.85683        -0.004083      0.003626      0.003645
      1.70959     11.23268      9.60307        -0.006182      0.009780      0.009989
      1.55703      3.29425     14.46987        -0.005921      0.008013     -0.001610
      8.40419      6.98751      4.76571        -0.005538      0.007034     -0.004868
 -----------------------------------------------------------------------------------
    total drift:                                0.003005     -0.252909      0.635628


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96624084 eV

  energy  without entropy=    -1008.96624084  energy(sigma->0) =    -1008.96624084
 
 d Force = 0.4824989E-03[-0.956E-04, 0.106E-02]  d Energy =-0.1525270E-03 0.635E-03
 d Force =-0.3215861E+01[-0.322E+01,-0.321E+01]  d Ewald  =-0.2646847E+01-0.569E+00


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


    POTLOK:  cpu time      2.4506: real time      2.4607


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


 stress matrix after NEB project (eV)
      1.37128      0.02959     -0.09012
      0.02654      1.44859     -0.00976
     -0.08933     -0.00665      1.41358
  FORCES: max atom, RMS     0.071624    0.027614
  FORCE total and by dimension    0.288303    0.060526
  Stress total and by dimension    2.448436    1.448590


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


    WAVPRE:  cpu time      0.0203: real time      0.0205
    FEWALD:  cpu time      0.0020: real time      0.0020
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45238.59 KBytes
  max/ min on nodes  :       1539.51        990.27

    ORTHCH:  cpu time      0.1915: real time      0.1919
    POTLOK:  cpu time      2.4845: real time      2.4903
    EDDIAG:  cpu time      0.6201: real time      0.6215
     LOOP+:  cpu time    129.2927: real time    129.6131


--------------------------------------- Ionic step       19  -------------------------------------------




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


    TRIAL :  cpu time      3.4734: real time      3.4816
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4810: real time      3.4892

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.3859352E-03  (-0.1111084E-01)
 number of electron     771.0000116 magnetization       1.0000000
 augmentation part      164.3827228 magnetization       0.0540544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.27075513
  Ewald energy   TEWEN  =     -3837.79094588
  -Hartree energ DENC   =    -65604.03563916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39184714
  PAW double counting   =     84571.04725796   -92006.07445015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.05229014
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96662350 eV

  energy without entropy =    -1008.96662350  energy(sigma->0) =    -1008.96662350


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




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


    TRIAL :  cpu time      3.5581: real time      3.5664
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.5598: real time      3.5684

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.2420545E-03  (-0.2420547E-03)
 number of electron     771.0000116 magnetization       1.0000000
 augmentation part      164.3827228 magnetization       0.0540544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.27075513
  Ewald energy   TEWEN  =     -3837.79094588
  -Hartree energ DENC   =    -65604.03563916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39184714
  PAW double counting   =     84571.04725796   -92006.07445015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.05253220
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96686555 eV

  energy without entropy =    -1008.96686555  energy(sigma->0) =    -1008.96686555


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




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


    TRIAL :  cpu time      3.4924: real time      3.5006
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.4939: real time      3.5025

 eigenvalue-minimisations  :  3260
 total energy-change (2. order) :-0.2366758E-04  (-0.2366798E-04)
 number of electron     771.0000116 magnetization       1.0000000
 augmentation part      164.3827228 magnetization       0.0540544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.27075513
  Ewald energy   TEWEN  =     -3837.79094588
  -Hartree energ DENC   =    -65604.03563916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39184714
  PAW double counting   =     84571.04725796   -92006.07445015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.05255587
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96688922 eV

  energy without entropy =    -1008.96688922  energy(sigma->0) =    -1008.96688922


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




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


    TRIAL :  cpu time      2.4382: real time      2.4439
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.4396: real time      2.4458

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.1115928E-05  (-0.1116412E-05)
 number of electron     771.0000116 magnetization       1.0000000
 augmentation part      164.3827228 magnetization       0.0540544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.27075513
  Ewald energy   TEWEN  =     -3837.79094588
  -Hartree energ DENC   =    -65604.03563916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39184714
  PAW double counting   =     84571.04725796   -92006.07445015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.05255698
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96689033 eV

  energy without entropy =    -1008.96689033  energy(sigma->0) =    -1008.96689033


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    TRIAL :  cpu time      2.1931: real time      2.1982
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1600: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      2.3548: real time      2.3607

 eigenvalue-minimisations  :  1460
 total energy-change (2. order) :-0.3189780E-06  (-0.3190120E-06)
 number of electron     771.0000108 magnetization       1.0000000
 augmentation part      164.3447498 magnetization       0.0527722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.27075513
  Ewald energy   TEWEN  =     -3837.79094588
  -Hartree energ DENC   =    -65604.03563916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39184714
  PAW double counting   =     84571.04725796   -92006.07445015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.05255730
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96689065 eV

  energy without entropy =    -1008.96689065  energy(sigma->0) =    -1008.96689065


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5114: real time      0.5126
    SETDIJ:  cpu time      1.8504: real time      1.8548
    TRIAL :  cpu time      2.0771: real time      2.0823
    CORREC:  cpu time      3.4545: real time      3.4628
    CHARGE:  cpu time      0.1621: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time      8.0566: real time      8.0763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5041891E-03  (-0.9793028E-04)
 number of electron     771.0000108 magnetization       1.0000000
 augmentation part      164.3428681 magnetization       0.0526870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.27075513
  Ewald energy   TEWEN  =     -3837.79094588
  -Hartree energ DENC   =    -65610.39693794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.74352456
  PAW double counting   =     84560.08650933   -91993.94178241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.21435085
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96638646 eV

  energy without entropy =    -1008.96638646  energy(sigma->0) =    -1008.96638646


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5165: real time      0.5177
    SETDIJ:  cpu time      1.9203: real time      1.9248
    TRIAL :  cpu time      2.1471: real time      2.1524
    CORREC:  cpu time      3.4981: real time      3.5066
    CHARGE:  cpu time      0.1740: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      8.2573: real time      8.2775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1022595E-03  (-0.3645282E-04)
 number of electron     771.0000108 magnetization       1.0000000
 augmentation part      164.3459389 magnetization       0.0525533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.27075513
  Ewald energy   TEWEN  =     -3837.79094588
  -Hartree energ DENC   =    -65609.83300030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71951121
  PAW double counting   =     84559.64076400   -91993.28630081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.96411368
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96648872 eV

  energy without entropy =    -1008.96648872  energy(sigma->0) =    -1008.96648872


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




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5061: real time      0.5072
    SETDIJ:  cpu time      1.9112: real time      1.9157
    TRIAL :  cpu time      2.1451: real time      2.1503
    CORREC:  cpu time      3.4473: real time      3.4559
    CHARGE:  cpu time      0.1696: real time      0.1700
    --------------------------------------------
      LOOP:  cpu time      8.1806: real time      8.2007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3932310E-04  (-0.6253418E-05)
 number of electron     771.0000108 magnetization       1.0000000
 augmentation part      164.3454289 magnetization       0.0526357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.27075513
  Ewald energy   TEWEN  =     -3837.79094588
  -Hartree energ DENC   =    -65609.30648735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68553639
  PAW double counting   =     84560.33663992   -91994.16385636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.27501150
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96652805 eV

  energy without entropy =    -1008.96652805  energy(sigma->0) =    -1008.96652805


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




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5692: real time      0.5705
    SETDIJ:  cpu time      1.9678: real time      1.9725
    TRIAL :  cpu time      2.0805: real time      2.0857
    CORREC:  cpu time      3.4846: real time      3.4931
    EDDIAG:  cpu time      0.6657: real time      0.6673
    CHARGE:  cpu time      0.1914: real time      0.1918
    --------------------------------------------
      LOOP:  cpu time      8.9607: real time      8.9823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1920853E-08  (-0.5223015E-05)
 number of electron     771.0000108 magnetization       1.0000000
 augmentation part      164.3451536 magnetization       0.0526670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.27075513
  Ewald energy   TEWEN  =     -3837.79094588
  -Hartree energ DENC   =    -65609.19619479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.67864182
  PAW double counting   =     84560.50346274   -91994.32282233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.38626634
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96652805 eV

  energy without entropy =    -1008.96652805  energy(sigma->0) =    -1008.96652805


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


  average scaling for gradient   0.8180


 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 -85.8779       2 -53.9263       3 -54.2108       4 -54.2300       5 -53.7829
       6 -51.7222       7 -51.9382       8 -52.4270       9 -51.7196      10-106.0289
      11-105.9096      12-105.5040      13-105.8746      14-105.3976      15-106.0339
      16-104.8013      17-106.0189      18-105.3505      19-105.6682      20-105.8135
      21-105.3479      22-104.7876      23-105.6246      24 -84.9016      25 -85.5368
      26 -85.2279      27 -86.0645      28 -85.4295      29 -85.2407      30 -85.0363
      31 -85.2887      32 -86.1366      33 -85.5265      34 -84.9020      35 -85.1852
      36 -85.0799      37 -85.4355      38-125.3194      39-125.5209      40-126.2656
      41-123.5473      42-125.5503      43-126.8452      44-125.2877      45-125.5756
      46-125.3120      47-125.5231      48-125.3867      49-123.9565      50-124.2740
      51-126.8827      52-123.4950      53-125.5788      54-125.2592      55-126.2115
      56-125.0593      57-125.6014      58-125.3689      59-123.4742      60-125.4830
      61-126.7595      62-124.1316      63-126.2502      64-125.3414      65-123.4588
      66-126.2875      67-123.8094      68-125.4097      69-125.3404      70-126.7920
      71-125.4182      72-125.0526      73-125.6125      74-125.0573      75-125.5836
      76-125.3382      77-125.0793      78-126.0595      79-125.9199      80-125.0804
      81-125.6661      82-125.6551      83-125.2964      84-125.0460      85-125.5420
      86-125.1071      87-125.3129      88-125.0555      89-125.3147      90-125.2834
      91-125.1041      92-125.3163      93-126.6355      94-125.1887      95-124.8512
      96-125.9233      97-125.4712      98-125.3480      99-123.6791     100-126.2161
     101-123.6810     102-126.3143     103-123.7917     104-125.3697     105-125.2877
     106-126.6341     107-125.9710     108-125.4402     109-125.1261
 
 
 
 E-fermi :   1.7209     XC(G=0):  -6.4968     alpha+bet : -5.9057

 Fermi energy:         1.7208715304

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1757      1.00000
      2    -140.1614      1.00000
      3    -139.8705      1.00000
      4    -139.7288      1.00000
      5    -138.3622      1.00000
      6    -137.8733      1.00000
      7    -137.6554      1.00000
      8    -137.6538      1.00000
      9    -113.2642      1.00000
     10    -106.8580      1.00000
     11    -106.8533      1.00000
     12    -106.8439      1.00000
     13    -106.7323      1.00000
     14    -106.6992      1.00000
     15    -106.6378      1.00000
     16    -106.4918      1.00000
     17    -106.4492      1.00000
     18    -106.3278      1.00000
     19    -106.2201      1.00000
     20    -106.1736      1.00000
     21    -106.1713      1.00000
     22    -105.6252      1.00000
     23    -105.6115      1.00000
     24     -94.4286      1.00000
     25     -94.4106      1.00000
     26     -94.4089      1.00000
     27     -94.3920      1.00000
     28     -94.3443      1.00000
     29     -94.3287      1.00000
     30     -94.1105      1.00000
     31     -94.1006      1.00000
     32     -94.0572      1.00000
     33     -93.9680      1.00000
     34     -93.9571      1.00000
     35     -93.9097      1.00000
     36     -92.6035      1.00000
     37     -92.5781      1.00000
     38     -92.5552      1.00000
     39     -92.1222      1.00000
     40     -92.0789      1.00000
     41     -92.0645      1.00000
     42     -91.9164      1.00000
     43     -91.9139      1.00000
     44     -91.8533      1.00000
     45     -91.8519      1.00000
     46     -91.8431      1.00000
     47     -91.8418      1.00000
     48     -69.2367      1.00000
     49     -69.1650      1.00000
     50     -69.1138      1.00000
     51     -66.5997      1.00000
     52     -66.5933      1.00000
     53     -66.5899      1.00000
     54     -66.5856      1.00000
     55     -66.5814      1.00000
     56     -66.5775      1.00000
     57     -66.5764      1.00000
     58     -66.5726      1.00000
     59     -66.5515      1.00000
     60     -66.4739      1.00000
     61     -66.4658      1.00000
     62     -66.4455      1.00000
     63     -66.4411      1.00000
     64     -66.4308      1.00000
     65     -66.4116      1.00000
     66     -66.3937      1.00000
     67     -66.3667      1.00000
     68     -66.3387      1.00000
     69     -66.2477      1.00000
     70     -66.2224      1.00000
     71     -66.2002      1.00000
     72     -66.1909      1.00000
     73     -66.1897      1.00000
     74     -66.1425      1.00000
     75     -66.0839      1.00000
     76     -66.0636      1.00000
     77     -66.0225      1.00000
     78     -65.9771      1.00000
     79     -65.9580      1.00000
     80     -65.9298      1.00000
     81     -65.9281      1.00000
     82     -65.9125      1.00000
     83     -65.9081      1.00000
     84     -65.9052      1.00000
     85     -65.8695      1.00000
     86     -65.8663      1.00000
     87     -65.3960      1.00000
     88     -65.3835      1.00000
     89     -65.3564      1.00000
     90     -65.3393      1.00000
     91     -65.3077      1.00000
     92     -65.2961      1.00000
     93     -25.6839      1.00000
     94     -25.3661      1.00000
     95     -24.9730      1.00000
     96     -24.9639      1.00000
     97     -24.9459      1.00000
     98     -24.8939      1.00000
     99     -24.6936      1.00000
    100     -24.6419      1.00000
    101     -24.5505      1.00000
    102     -24.4920      1.00000
    103     -24.3420      1.00000
    104     -24.3155      1.00000
    105     -24.2020      1.00000
    106     -24.1791      1.00000
    107     -23.9276      1.00000
    108     -23.3551      1.00000
    109     -23.3157      1.00000
    110     -23.1779      1.00000
    111     -23.1208      1.00000
    112     -22.9537      1.00000
    113     -22.8898      1.00000
    114     -22.8627      1.00000
    115     -22.7201      1.00000
    116     -22.6454      1.00000
    117     -22.5947      1.00000
    118     -22.5524      1.00000
    119     -22.5103      1.00000
    120     -22.4382      1.00000
    121     -22.3844      1.00000
    122     -22.3405      1.00000
    123     -22.2881      1.00000
    124     -22.2560      1.00000
    125     -22.2502      1.00000
    126     -22.2336      1.00000
    127     -22.2212      1.00000
    128     -22.1797      1.00000
    129     -22.1535      1.00000
    130     -22.1234      1.00000
    131     -22.0253      1.00000
    132     -21.9977      1.00000
    133     -21.9854      1.00000
    134     -21.9800      1.00000
    135     -21.9736      1.00000
    136     -21.9701      1.00000
    137     -21.9536      1.00000
    138     -21.9416      1.00000
    139     -21.9148      1.00000
    140     -21.9025      1.00000
    141     -21.8910      1.00000
    142     -21.8605      1.00000
    143     -21.8449      1.00000
    144     -21.8140      1.00000
    145     -21.8117      1.00000
    146     -21.7672      1.00000
    147     -21.7572      1.00000
    148     -21.7471      1.00000
    149     -21.7226      1.00000
    150     -21.6984      1.00000
    151     -21.6712      1.00000
    152     -21.6592      1.00000
    153     -21.3193      1.00000
    154     -20.7415      1.00000
    155     -20.6470      1.00000
    156     -20.5495      1.00000
    157     -20.4408      1.00000
    158     -20.3671      1.00000
    159     -20.0359      1.00000
    160     -19.9864      1.00000
    161     -19.8131      1.00000
    162     -19.7600      1.00000
    163     -19.7080      1.00000
    164     -19.5455      1.00000
    165     -14.1158      1.00000
    166     -13.2920      1.00000
    167     -13.2542      1.00000
    168     -13.1637      1.00000
    169     -13.0329      1.00000
    170     -12.6079      1.00000
    171     -12.1905      1.00000
    172     -12.1355      1.00000
    173     -12.0859      1.00000
    174     -12.0304      1.00000
    175     -11.8228      1.00000
    176     -11.8106      1.00000
    177     -11.7768      1.00000
    178     -11.5177      1.00000
    179     -11.3976      1.00000
    180     -10.8374      1.00000
    181     -10.8259      1.00000
    182     -10.7827      1.00000
    183     -10.7028      1.00000
    184     -10.4838      1.00000
    185     -10.3142      1.00000
    186     -10.2565      1.00000
    187     -10.2203      1.00000
    188     -10.1570      1.00000
    189     -10.0314      1.00000
    190      -9.9981      1.00000
    191      -9.9594      1.00000
    192      -9.8705      1.00000
    193      -9.7853      1.00000
    194      -9.7732      1.00000
    195      -9.7123      1.00000
    196      -9.5701      1.00000
    197      -9.5408      1.00000
    198      -9.5125      1.00000
    199      -9.4080      1.00000
    200      -9.3611      1.00000
    201      -9.3248      1.00000
    202      -9.2574      1.00000
    203      -9.1622      1.00000
    204      -9.1418      1.00000
    205      -9.0781      1.00000
    206      -9.0368      1.00000
    207      -9.0013      1.00000
    208      -8.9209      1.00000
    209      -8.9121      1.00000
    210      -8.8853      1.00000
    211      -8.8524      1.00000
    212      -8.8444      1.00000
    213      -8.8280      1.00000
    214      -8.7947      1.00000
    215      -8.7254      1.00000
    216      -8.6681      1.00000
    217      -8.5859      1.00000
    218      -8.5433      1.00000
    219      -8.5088      1.00000
    220      -8.4608      1.00000
    221      -8.4371      1.00000
    222      -8.4069      1.00000
    223      -8.2884      1.00000
    224      -8.2250      1.00000
    225      -7.9755      1.00000
    226      -7.9615      1.00000
    227      -7.6127      1.00000
    228      -7.5975      1.00000
    229      -7.4224      1.00000
    230      -7.3747      1.00000
    231      -7.3634      1.00000
    232      -7.3176      1.00000
    233      -7.1594      1.00000
    234      -7.1413      1.00000
    235      -7.0803      1.00000
    236      -7.0412      1.00000
    237      -7.0064      1.00000
    238      -6.9609      1.00000
    239      -6.8494      1.00000
    240      -6.8203      1.00000
    241      -6.7783      1.00000
    242      -6.7194      1.00000
    243      -6.6659      1.00000
    244      -6.6394      1.00000
    245      -6.6105      1.00000
    246      -6.5697      1.00000
    247      -6.5519      1.00000
    248      -6.5317      1.00000
    249      -6.5178      1.00000
    250      -6.4897      1.00000
    251      -6.4837      1.00000
    252      -6.4666      1.00000
    253      -6.4281      1.00000
    254      -6.4008      1.00000
    255      -6.3829      1.00000
    256      -6.3689      1.00000
    257      -6.3634      1.00000
    258      -6.3158      1.00000
    259      -6.2919      1.00000
    260      -6.2865      1.00000
    261      -6.2578      1.00000
    262      -6.1811      1.00000
    263      -6.1439      1.00000
    264      -6.1077      1.00000
    265      -6.0932      1.00000
    266      -5.9788      1.00000
    267      -5.9268      1.00000
    268      -5.8945      1.00000
    269      -5.8677      1.00000
    270      -5.8554      1.00000
    271      -5.8495      1.00000
    272      -5.8280      1.00000
    273      -5.8032      1.00000
    274      -5.7865      1.00000
    275      -5.7478      1.00000
    276      -5.7142      1.00000
    277      -5.7034      1.00000
    278      -5.6061      1.00000
    279      -5.5328      1.00000
    280      -5.5050      1.00000
    281      -5.4759      1.00000
    282      -5.4622      1.00000
    283      -5.4421      1.00000
    284      -5.4378      1.00000
    285      -5.4076      1.00000
    286      -5.3578      1.00000
    287      -5.3541      1.00000
    288      -5.3422      1.00000
    289      -5.3292      1.00000
    290      -5.2967      1.00000
    291      -5.2799      1.00000
    292      -5.2583      1.00000
    293      -5.2414      1.00000
    294      -5.1966      1.00000
    295      -5.1680      1.00000
    296      -5.1557      1.00000
    297      -5.1456      1.00000
    298      -5.1300      1.00000
    299      -5.1169      1.00000
    300      -5.1142      1.00000
    301      -5.0995      1.00000
    302      -5.0885      1.00000
    303      -5.0690      1.00000
    304      -5.0398      1.00000
    305      -5.0200      1.00000
    306      -5.0038      1.00000
    307      -4.9670      1.00000
    308      -4.9587      1.00000
    309      -4.9297      1.00000
    310      -4.8728      1.00000
    311      -4.8624      1.00000
    312      -4.7841      1.00000
    313      -4.7747      1.00000
    314      -4.7068      1.00000
    315      -4.6621      1.00000
    316      -4.6479      1.00000
    317      -4.6250      1.00000
    318      -4.5863      1.00000
    319      -4.5383      1.00000
    320      -4.5180      1.00000
    321      -4.5092      1.00000
    322      -4.4743      1.00000
    323      -4.3968      1.00000
    324      -4.3481      1.00000
    325      -4.3447      1.00000
    326      -4.3067      1.00000
    327      -4.2988      1.00000
    328      -4.2796      1.00000
    329      -4.2231      1.00000
    330      -4.2130      1.00000
    331      -4.1871      1.00000
    332      -4.1673      1.00000
    333      -4.1292      1.00000
    334      -4.1031      1.00000
    335      -4.0833      1.00000
    336      -4.0594      1.00000
    337      -4.0456      1.00000
    338      -4.0343      1.00000
    339      -4.0253      1.00000
    340      -4.0039      1.00000
    341      -3.9998      1.00000
    342      -3.9528      1.00000
    343      -3.9245      1.00000
    344      -3.9069      1.00000
    345      -3.8769      1.00000
    346      -3.8543      1.00000
    347      -3.8474      1.00000
    348      -3.8212      1.00000
    349      -3.8059      1.00000
    350      -3.7963      1.00000
    351      -3.7832      1.00000
    352      -3.7375      1.00000
    353      -3.6740      1.00000
    354      -3.6540      1.00000
    355      -3.6214      1.00000
    356      -3.5951      1.00000
    357      -3.5567      1.00000
    358      -3.5373      1.00000
    359      -3.5086      1.00000
    360      -3.4876      1.00000
    361      -3.4512      1.00000
    362      -3.4082      1.00000
    363      -3.3867      1.00000
    364      -3.3717      1.00000
    365      -3.3672      1.00000
    366      -3.3297      1.00000
    367      -3.3060      1.00000
    368      -3.2580      1.00000
    369      -3.2391      1.00000
    370      -3.1975      1.00000
    371      -3.0266      1.00000
    372      -2.9249      1.00000
    373      -2.8665      1.00000
    374      -2.7696      1.00000
    375      -2.6599      1.00000
    376      -2.6228      1.00000
    377      -2.5938      1.00000
    378      -2.5264      1.00000
    379      -2.2074      1.00000
    380      -2.1294      1.00000
    381       0.1521      1.00000
    382       0.2064      1.00000
    383       0.2106      1.00000
    384       0.2312      1.00000
    385       0.2823      1.00000
    386       1.3720      1.00000
    387       3.3415      0.00000
    388       4.0162      0.00000
    389       4.1226      0.00000
    390       4.4551      0.00000
    391       4.5369      0.00000
    392       4.6305      0.00000
    393       4.7288      0.00000
    394       4.8398      0.00000
    395       5.0198      0.00000
    396       5.0718      0.00000
    397       5.1337      0.00000
    398       5.2465      0.00000
    399       5.3233      0.00000
    400       5.3680      0.00000
    401       5.4593      0.00000
    402       5.4828      0.00000
    403       5.5589      0.00000
    404       5.5714      0.00000
    405       5.6217      0.00000
    406       5.6868      0.00000
    407       5.9149      0.00000
    408       5.9833      0.00000
    409       6.0035      0.00000
    410       6.0953      0.00000
    411       6.1685      0.00000
    412       6.2319      0.00000
    413       6.2628      0.00000
    414       6.3115      0.00000
    415       6.3264      0.00000
    416       6.3991      0.00000
    417       6.4626      0.00000
    418       6.4790      0.00000
    419       6.5238      0.00000
    420       6.5579      0.00000
    421       6.5868      0.00000
    422       6.5995      0.00000
    423       6.6561      0.00000
    424       6.6999      0.00000
    425       6.7547      0.00000
    426       6.7779      0.00000
    427       6.7896      0.00000
    428       6.8085      0.00000
    429       6.8320      0.00000
    430       6.8567      0.00000
    431       6.8858      0.00000
    432       6.9094      0.00000
    433       6.9244      0.00000
    434       6.9344      0.00000
    435       6.9577      0.00000
    436       6.9827      0.00000
    437       6.9857      0.00000
    438       7.0397      0.00000
    439       7.0688      0.00000
    440       7.0817      0.00000
    441       7.1318      0.00000
    442       7.1436      0.00000
    443       7.1881      0.00000
    444       7.2009      0.00000
    445       7.2529      0.00000
    446       7.2702      0.00000
    447       7.2996      0.00000
    448       7.3351      0.00000
    449       7.3491      0.00000
    450       7.3734      0.00000
    451       7.3968      0.00000
    452       7.4087      0.00000
    453       7.4845      0.00000
    454       7.4980      0.00000
    455       7.4990      0.00000
    456       7.5334      0.00000
    457       7.5819      0.00000
    458       7.6175      0.00000
    459       7.6267      0.00000
    460       7.6334      0.00000
    461       7.6631      0.00000
    462       7.7038      0.00000
    463       7.7210      0.00000
    464       7.7286      0.00000
    465       7.7738      0.00000
    466       7.7881      0.00000
    467       7.8328      0.00000
    468       7.8367      0.00000
    469       7.8565      0.00000
    470       7.9155      0.00000
    471       7.9385      0.00000
    472       7.9516      0.00000
    473       7.9939      0.00000
    474       8.0312      0.00000
    475       8.0513      0.00000
    476       8.0943      0.00000
    477       8.1014      0.00000
    478       8.1232      0.00000
    479       8.1341      0.00000
    480       8.2103      0.00000
    481       8.2267      0.00000
    482       8.2559      0.00000
    483       8.2648      0.00000
    484       8.2876      0.00000
    485       8.3555      0.00000
    486       8.3789      0.00000
    487       8.4046      0.00000
    488       8.4375      0.00000
    489       8.4690      0.00000
    490       8.5356      0.00000
    491       8.5554      0.00000
    492       8.5873      0.00000
    493       8.6068      0.00000
    494       8.6554      0.00000
    495       8.6638      0.00000
    496       8.7264      0.00000
    497       8.7419      0.00000
    498       8.7463      0.00000
    499       8.7698      0.00000
    500       8.8135      0.00000
    501       8.8339      0.00000
    502       8.8573      0.00000
    503       8.8833      0.00000
    504       8.8960      0.00000
    505       8.9172      0.00000
    506       8.9413      0.00000
    507       8.9808      0.00000
    508       9.0029      0.00000
    509       9.0320      0.00000
    510       9.1196      0.00000
    511       9.1437      0.00000
    512       9.2039      0.00000
    513       9.2366      0.00000
    514       9.2433      0.00000
    515       9.2608      0.00000
    516       9.2793      0.00000
    517       9.3241      0.00000
    518       9.3525      0.00000
    519       9.4036      0.00000
    520       9.4599      0.00000
 Fermi energy:         1.7208715304

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1756      1.00000
      2    -140.1613      1.00000
      3    -139.8705      1.00000
      4    -139.7289      1.00000
      5    -138.3614      1.00000
      6    -137.8733      1.00000
      7    -137.6555      1.00000
      8    -137.6537      1.00000
      9    -113.1285      1.00000
     10    -106.8580      1.00000
     11    -106.8533      1.00000
     12    -106.8434      1.00000
     13    -106.7323      1.00000
     14    -106.6992      1.00000
     15    -106.6377      1.00000
     16    -106.4918      1.00000
     17    -106.4492      1.00000
     18    -106.3278      1.00000
     19    -106.2201      1.00000
     20    -106.1736      1.00000
     21    -106.1713      1.00000
     22    -105.6252      1.00000
     23    -105.6114      1.00000
     24     -94.4286      1.00000
     25     -94.4106      1.00000
     26     -94.4089      1.00000
     27     -94.3920      1.00000
     28     -94.3443      1.00000
     29     -94.3287      1.00000
     30     -94.1104      1.00000
     31     -94.1006      1.00000
     32     -94.0571      1.00000
     33     -93.9679      1.00000
     34     -93.9570      1.00000
     35     -93.9097      1.00000
     36     -92.6033      1.00000
     37     -92.5784      1.00000
     38     -92.5549      1.00000
     39     -92.1222      1.00000
     40     -92.0789      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
-79.957  15.919 -16.219  -0.014   0.012  -0.002  -0.013   0.010
 15.919   3.732  -6.565   0.008  -0.001  -0.006   0.009  -0.001
-16.219  -6.565  15.482  -0.011   0.003   0.008  -0.003   0.002
 -0.014   0.008  -0.011 -72.752  -0.012  -0.005 -63.437  -0.010
  0.012  -0.001   0.003  -0.012 -72.785  -0.009  -0.010 -63.466
 -0.002  -0.006   0.008  -0.005  -0.009 -72.760  -0.005  -0.007
 -0.013   0.009  -0.003 -63.437  -0.010  -0.005 -55.368  -0.008
  0.010  -0.001   0.002  -0.010 -63.466  -0.007  -0.008 -55.394
 -0.001  -0.006   0.005  -0.005  -0.007 -63.443  -0.004  -0.006
 -0.037  -0.013   0.047   8.863  -0.006  -0.001   5.249  -0.005
  0.002  -0.003   0.007  -0.006   8.857  -0.007  -0.005   5.250
  0.023   0.013  -0.029  -0.001  -0.007   8.862   0.007  -0.007
 -0.009  -0.001  -0.044   0.004   0.001  -0.020   0.001   0.001
 -0.013   0.002  -0.003   0.007  -0.019   0.001   0.006  -0.016
 -0.021  -0.000  -0.025   0.011   0.010  -0.000   0.007   0.009
 -0.009   0.003  -0.004   0.001   0.005   0.006   0.001   0.005
 -0.003   0.001   0.012   0.018  -0.000   0.001   0.016  -0.000
 -0.019  -0.011   0.081  -0.018  -0.000   0.037  -0.015  -0.000
  0.011  -0.002   0.003  -0.005   0.015  -0.000  -0.004   0.016
  0.000  -0.007   0.049  -0.018  -0.006   0.015  -0.016  -0.005
  0.011  -0.002  -0.003  -0.000  -0.000  -0.005  -0.000  -0.003
  0.010   0.002  -0.023  -0.010  -0.000  -0.008  -0.013  -0.000
  0.032   0.035  -0.013   0.032  -0.000  -0.051   0.032  -0.001
 -0.009   0.001  -0.002   0.002  -0.016  -0.000   0.001  -0.015
  0.013   0.022  -0.010   0.025   0.001  -0.028   0.024  -0.000
 -0.011  -0.001  -0.001  -0.000   0.001   0.003  -0.001   0.000
 -0.011  -0.009   0.002   0.008   0.000   0.018   0.007   0.001
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.005  -0.000
  0.001   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.005
  0.008   0.001  -0.022  -0.002   0.000  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.001   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.010   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.012  -0.001   0.033   0.001  -0.021   0.026   0.001
 -0.001  -0.001   0.000   0.004   0.017   0.004   0.003   0.017
  0.004   0.006   0.001   0.001   0.006   0.017   0.004   0.005
 -0.002  -0.001   0.000  -0.002   0.023  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.003  -0.008   0.013   0.002
  0.001   0.001   0.000  -0.003  -0.001   0.000  -0.003  -0.002
 -0.001  -0.004  -0.002  -0.006  -0.002  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.925  15.880 -16.216   0.001   0.012  -0.020   0.002   0.010
 15.880   3.754  -6.501   0.000  -0.001   0.005  -0.001  -0.000
-16.216  -6.501  15.862   0.028   0.001  -0.035   0.016   0.002
  0.001   0.000   0.028 -72.650  -0.004   0.014 -63.353  -0.003
  0.012  -0.001   0.001  -0.004 -72.674  -0.002  -0.003 -63.382
 -0.020   0.005  -0.035   0.014  -0.002 -72.669   0.001  -0.002
  0.002  -0.001   0.016 -63.353  -0.003   0.001 -55.296  -0.003
  0.010  -0.000   0.002  -0.003 -63.382  -0.002  -0.003 -55.327
 -0.019   0.005  -0.019   0.001  -0.002 -63.364  -0.007  -0.001
  0.008   0.002  -0.034   8.882   0.000   0.110   5.268   0.001
  0.001  -0.003   0.010   0.000   8.953   0.000   0.001   5.350
 -0.029  -0.005   0.048   0.110   0.000   8.823   0.120  -0.000
  0.008  -0.057   0.067  -0.012   0.000   0.001  -0.009   0.000
 -0.004  -0.001   0.001   0.008  -0.020   0.000   0.007  -0.020
 -0.014  -0.031   0.037   0.002   0.009   0.013   0.002   0.009
 -0.002   0.000   0.002   0.000   0.008   0.007   0.000   0.010
 -0.008   0.015  -0.017   0.024  -0.000  -0.002   0.023  -0.000
 -0.092   0.029   0.125   0.014   0.001  -0.001   0.012   0.000
  0.002  -0.000   0.000  -0.005   0.011   0.001  -0.004   0.008
 -0.039   0.015   0.074  -0.000  -0.004  -0.009  -0.001  -0.003
  0.002   0.000  -0.003   0.001   0.003  -0.005   0.000   0.005
  0.030  -0.008  -0.035  -0.013  -0.000   0.005  -0.009  -0.000
  0.168   0.071  -0.035  -0.040  -0.001   0.029  -0.039  -0.001
  0.000   0.001   0.000   0.001   0.016  -0.001  -0.000   0.017
  0.087   0.043  -0.023  -0.016  -0.002   0.021  -0.015  -0.004
 -0.001  -0.001  -0.000  -0.001  -0.032   0.002  -0.001  -0.034
 -0.047  -0.018   0.008  -0.014   0.001  -0.029  -0.016   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.000
  0.001   0.000  -0.002   0.000  -0.018  -0.000   0.000  -0.013
 -0.002  -0.001  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.001  -0.017   0.001   0.001  -0.012
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.014  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.001   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.023  -0.000
 -0.008   0.002  -0.008  -0.060  -0.002   0.084  -0.061  -0.002
 -0.001  -0.001  -0.000  -0.000   0.008   0.001  -0.000   0.019
  0.004  -0.002   0.003   0.044   0.003  -0.042   0.048   0.003
 -0.002  -0.002  -0.000  -0.002   0.016  -0.003  -0.002   0.024
 -0.010  -0.002  -0.006  -0.042   0.000   0.061  -0.044  -0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.002   0.003  -0.002  -0.037   0.002   0.037  -0.049   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.121  -0.001   0.114   0.014  -0.016  -0.122  -0.016   0.017   0.005   0.000  -0.002   0.259   0.006   0.163  -0.005
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.114  -0.002   2.355  -0.010  -0.404  -0.395   0.011   0.431   0.012  -0.000  -0.011  -0.054   0.013  -0.036   0.004
 -0.000   0.014   0.000  -0.010   2.030   0.014   0.011  -0.049  -0.015  -0.000   0.003   0.000   0.013  -0.015   0.035   0.074
 -0.001  -0.016   0.002  -0.404   0.014   2.544   0.431  -0.015  -0.596  -0.011   0.000   0.016   0.110   0.005   0.073   0.003
 -0.000  -0.122   0.002  -0.395   0.011   0.431   0.441  -0.012  -0.460  -0.012   0.000   0.012   0.059  -0.014   0.039  -0.004
  0.000  -0.016  -0.000   0.011  -0.049  -0.015  -0.012   0.074   0.015   0.000  -0.002  -0.000  -0.014   0.017  -0.038  -0.081
  0.001   0.017  -0.002   0.431  -0.015  -0.596  -0.460   0.015   0.657   0.012  -0.000  -0.017  -0.120  -0.005  -0.079  -0.004
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.012   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.016   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002   0.000
  0.001   0.259  -0.000  -0.054   0.013   0.110   0.059  -0.014  -0.120  -0.002   0.000   0.003   1.912  -0.003  -0.053  -0.005
  0.000   0.006   0.000   0.013  -0.015   0.005  -0.014   0.017  -0.005   0.000  -0.001   0.000  -0.003   2.005  -0.001  -0.002
  0.000   0.163  -0.000  -0.036   0.035   0.073   0.039  -0.038  -0.079  -0.001   0.001   0.002  -0.053  -0.001   1.968  -0.005
 -0.000  -0.005   0.000   0.004   0.074   0.003  -0.004  -0.081  -0.004   0.000   0.003   0.000  -0.005  -0.002  -0.005   1.998
 -0.000  -0.065   0.000   0.036  -0.008  -0.024  -0.040   0.009   0.026   0.002  -0.000  -0.000   0.022  -0.000   0.012  -0.000
  0.001  -0.019  -0.000   0.041  -0.001  -0.051  -0.045   0.001   0.055   0.001  -0.000  -0.001  -0.008   0.000   0.002   0.001
 -0.000  -0.000  -0.000   0.001  -0.004  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.012  -0.000   0.001
  0.001  -0.011  -0.000   0.023   0.000  -0.031  -0.025  -0.000   0.033   0.001   0.000  -0.001   0.002  -0.000  -0.008   0.001
 -0.000   0.003   0.000  -0.000   0.004   0.001   0.000  -0.005  -0.001   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.006   0.001   0.021   0.006  -0.001  -0.023  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.007  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003  -0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.000  -0.020   0.001   0.031   0.017  -0.001  -0.026  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.001   0.001  -0.003  -0.001  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.013  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.002   0.005   0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.002  -0.003   0.002
 -0.001   0.000   0.000  -0.013  -0.000   0.019   0.012  -0.000  -0.016  -0.000   0.000   0.000  -0.001  -0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.000   0.001   0.000  -0.016   0.000   0.005   0.011  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.638  -0.001   0.320  -0.014  -0.323  -0.349   0.015   0.352   0.010  -0.000  -0.010  -0.242  -0.007  -0.136  -0.009
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.320  -0.001   0.143  -0.003  -0.136  -0.157   0.004   0.155   0.004  -0.000  -0.004  -0.113  -0.003  -0.064  -0.004
 -0.000  -0.014   0.000  -0.003   0.007   0.004   0.004  -0.004  -0.004  -0.000   0.000   0.000  -0.002   0.044  -0.005  -0.037
 -0.001  -0.323   0.001  -0.136   0.004   0.152   0.155  -0.004  -0.171  -0.004   0.000   0.004   0.125   0.002   0.073   0.000
 -0.000  -0.349   0.001  -0.157   0.004   0.155   0.173  -0.004  -0.177  -0.005   0.000   0.005   0.123   0.003   0.070   0.004
  0.000   0.015  -0.000   0.004  -0.004  -0.004  -0.004   0.000   0.004   0.000   0.000  -0.000   0.002  -0.047   0.006   0.040
  0.001   0.352  -0.001   0.155  -0.004  -0.171  -0.177   0.004   0.192   0.005  -0.000  -0.006  -0.136  -0.002  -0.079  -0.000
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.242   0.002  -0.113  -0.002   0.125   0.123   0.002  -0.136  -0.004  -0.000   0.005   0.073   0.003   0.045   0.003
 -0.000  -0.007   0.000  -0.003   0.044   0.002   0.003  -0.047  -0.002  -0.000   0.002   0.000   0.003  -0.004   0.002   0.000
 -0.000  -0.136   0.001  -0.064  -0.005   0.073   0.070   0.006  -0.079  -0.002  -0.000   0.003   0.045   0.002   0.023   0.001
 -0.000  -0.009   0.000  -0.004  -0.037   0.000   0.004   0.040  -0.000  -0.000  -0.002   0.000   0.003   0.000   0.001  -0.003
  0.000   0.062  -0.000  -0.024  -0.001  -0.067   0.026   0.001   0.073  -0.001  -0.000  -0.003  -0.018  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.009  -0.008   0.000   0.009   0.000  -0.000  -0.000  -0.002  -0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004   0.000  -0.005  -0.004   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.004  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.001  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.003   0.000  -0.005  -0.000
  0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002   0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
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 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
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 -0.000  -0.000  -0.000   0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2825: real time      0.2832
    STRESS:  cpu time      3.0935: real time      3.1008
    FORCOR:  cpu time      0.4735: real time      0.4747
    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   961.27076   961.27076   961.27076
  Ewald    -223.43913 -1810.68775 -1803.99964   946.08276  1065.30190   797.17020
  Hartree 22864.53158 21380.10427 21364.46373   949.90248   986.37078   715.25034
  E(xc)   -4581.14880 -4581.21577 -4580.52300     0.30572    -0.22202     0.24924
  Local  -37990.14871-34924.19338-34920.91675 -1904.44975 -2046.91911 -1510.65045
  n-local   423.77569   429.75700   417.54753    -1.63138     9.98002     2.36900
  augment  3759.24867  3760.51228  3762.64056     2.38719    -0.54151     0.40998
  Kinetic 14787.20396 14785.76847 14800.91290     7.40686   -13.94207    -4.86330
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.29403     1.31587     1.39608     0.00388     0.02800    -0.06500
  in kB       0.87066     0.88535     0.93932     0.00261     0.01884    -0.04373
  external pressure =        0.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.26
      direct lattice vectors                 reciprocal lattice vectors
    13.702396247  0.063655418  0.033321010     0.072786248  0.041913889 -0.000422022
    -6.800595637 11.810120726  0.043244550    -0.000391203  0.084449549 -0.000457595
     0.039195580  0.079704917 14.676108688    -0.000164103 -0.000344001  0.068140259

  length of vectors
    13.702584618 13.628239896 14.676377461     0.083992798  0.084451695  0.068141325


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.106E+04 0.597E+03 -.444E+03   0.106E+04 -.603E+03 0.444E+03   -.321E+01 0.621E+01 0.185E+00
   -.988E+02 0.194E+03 -.255E+03   0.101E+03 -.190E+03 0.255E+03   -.254E+01 -.480E+01 -.335E+00
   -.252E+03 0.178E+03 -.992E+02   0.258E+03 -.170E+03 0.101E+03   -.517E+01 -.817E+01 -.223E+01
   0.247E+03 -.164E+03 0.152E+03   -.253E+03 0.155E+03 -.154E+03   0.532E+01 0.815E+01 0.218E+01
   0.210E+03 -.144E+03 0.233E+03   -.213E+03 0.139E+03 -.234E+03   0.350E+01 0.573E+01 0.394E+00
   0.202E+03 -.162E+03 0.243E+03   -.205E+03 0.155E+03 -.241E+03   0.305E+01 0.759E+01 -.160E+01
   0.307E+03 -.895E+02 0.260E+03   -.310E+03 0.836E+02 -.258E+03   0.304E+01 0.593E+01 -.231E+01
   -.422E+02 -.312E+02 -.406E+03   0.438E+02 0.377E+02 0.407E+03   -.160E+01 -.645E+01 -.114E+01
   -.292E+03 0.165E+03 -.169E+03   0.295E+03 -.157E+03 0.168E+03   -.271E+01 -.778E+01 0.166E+01
   -.199E+03 -.129E+03 0.833E+02   0.198E+03 0.128E+03 -.824E+02   0.646E+00 0.153E+01 -.852E+00
   0.278E+03 -.462E+02 0.114E+03   -.277E+03 0.461E+02 -.113E+03   -.339E+00 0.127E+00 -.711E+00
   -.483E+02 0.115E+03 0.221E+02   0.453E+02 -.118E+03 -.248E+02   0.301E+01 0.239E+01 0.264E+01
   -.295E+03 0.352E+02 -.155E+03   0.294E+03 -.349E+02 0.154E+03   0.206E+00 -.317E+00 0.903E+00
   0.654E+02 -.189E+03 -.146E+03   -.615E+02 0.193E+03 0.150E+03   -.391E+01 -.350E+01 -.343E+01
   0.197E+03 0.124E+03 -.122E+03   -.196E+03 -.122E+03 0.121E+03   -.798E+00 -.146E+01 0.887E+00
   -.718E+02 0.284E+03 0.187E+03   0.658E+02 -.282E+03 -.190E+03   0.595E+01 -.218E+01 0.345E+01
   -.643E+01 -.278E+03 0.391E+03   0.932E+01 0.275E+03 -.387E+03   -.292E+01 0.311E+01 -.446E+01
   -.245E+03 -.147E+03 0.275E+03   0.247E+03 0.146E+03 -.267E+03   -.257E+01 0.459E+00 -.749E+01
   0.115E+02 0.345E+03 0.238E+03   -.133E+02 -.337E+03 -.240E+03   0.176E+01 -.839E+01 0.165E+01
   0.224E+02 -.361E+03 -.264E+03   -.210E+02 0.354E+03 0.264E+03   -.141E+01 0.705E+01 -.744E+00
   0.182E+03 0.139E+03 -.294E+03   -.185E+03 -.138E+03 0.287E+03   0.267E+01 -.869E+00 0.763E+01
   -.105E+02 -.276E+03 -.721E+02   0.166E+02 0.274E+03 0.750E+02   -.612E+01 0.219E+01 -.293E+01
   0.264E+03 0.229E+03 -.152E+03   -.268E+03 -.225E+03 0.143E+03   0.371E+01 -.312E+01 0.870E+01
   -.157E+02 -.104E+03 -.798E+02   0.160E+02 0.105E+03 0.802E+02   -.232E+00 -.598E+00 -.390E+00
   -.148E+02 -.127E+03 -.128E+03   0.149E+02 0.125E+03 0.132E+03   -.138E+00 0.174E+01 -.459E+01
   0.140E+03 0.411E+02 -.112E+03   -.144E+03 -.416E+02 0.109E+03   0.366E+01 0.422E+00 0.260E+01
   0.137E+03 0.412E+02 -.486E+02   -.139E+03 -.392E+02 0.449E+02   0.247E+01 -.205E+01 0.393E+01
   0.111E+03 -.119E+02 -.651E+02   -.109E+03 0.137E+02 0.626E+02   -.175E+01 -.184E+01 0.266E+01
   -.304E+00 -.145E+03 0.418E+01   0.182E+01 0.143E+03 -.550E+00   -.158E+01 0.132E+01 -.376E+01
   -.971E+02 0.702E+02 -.788E+02   0.966E+02 -.698E+02 0.787E+02   0.536E+00 -.442E+00 0.153E+00
   0.515E+02 0.153E+03 0.126E+03   -.528E+02 -.153E+03 -.130E+03   0.140E+01 -.568E+00 0.427E+01
   -.121E+03 -.379E+02 0.780E+02   0.123E+03 0.365E+02 -.742E+02   -.224E+01 0.148E+01 -.400E+01
   0.140E+02 0.130E+03 0.123E+03   -.143E+02 -.128E+03 -.128E+03   0.333E+00 -.161E+01 0.463E+01
   -.801E+01 0.852E+02 0.472E+02   0.796E+01 -.858E+02 -.475E+02   0.443E-01 0.548E+00 0.350E+00
   -.151E+03 -.375E+02 0.108E+03   0.155E+03 0.379E+02 -.106E+03   -.359E+01 -.401E+00 -.270E+01
   0.998E+02 -.814E+02 0.593E+02   -.991E+02 0.810E+02 -.590E+02   -.668E+00 0.389E+00 -.299E+00
   -.995E+02 0.114E+02 0.412E+02   0.977E+02 -.134E+02 -.383E+02   0.184E+01 0.208E+01 -.297E+01
   -.158E+03 0.119E+02 -.221E+03   0.161E+03 -.365E+02 0.236E+03   -.303E+01 0.246E+02 -.148E+02
   -.141E+03 0.108E+01 -.299E+03   0.142E+03 -.301E+02 0.315E+03   -.123E+01 0.291E+02 -.153E+02
   0.196E+03 -.139E+03 -.349E+03   -.189E+03 0.152E+03 0.374E+03   -.739E+01 -.132E+02 -.253E+02
   -.258E+03 -.222E+02 0.247E+03   0.279E+03 0.237E+02 -.254E+03   -.212E+02 -.147E+01 0.695E+01
   0.227E+03 -.425E+01 0.259E+03   -.233E+03 0.322E+02 -.267E+03   0.644E+01 -.280E+02 0.779E+01
   0.156E+03 -.121E+03 -.232E+03   -.145E+03 0.135E+03 0.253E+03   -.103E+02 -.146E+02 -.207E+02
   -.725E+02 -.162E+03 0.104E+03   0.996E+02 0.152E+03 -.106E+03   -.273E+02 0.100E+02 0.204E+01
   0.449E+02 -.205E+03 -.267E+03   -.242E+02 0.220E+03 0.288E+03   -.208E+02 -.155E+02 -.218E+02
   0.143E+03 -.300E+02 0.196E+03   -.146E+03 0.547E+02 -.211E+03   0.321E+01 -.248E+02 0.146E+02
   0.131E+03 -.271E+01 0.295E+03   -.132E+03 0.316E+02 -.311E+03   0.105E+01 -.289E+02 0.161E+02
   -.129E+03 0.483E+02 -.105E+03   0.135E+03 -.771E+02 0.114E+03   -.617E+01 0.289E+02 -.931E+01
   -.209E+03 0.231E+02 0.192E+03   0.228E+03 -.203E+02 -.194E+03   -.194E+02 -.275E+01 0.218E+01
   0.257E+03 -.536E+02 -.172E+03   -.277E+03 0.518E+02 0.171E+03   0.199E+02 0.179E+01 0.124E+01
   -.148E+03 0.140E+03 0.264E+03   0.137E+03 -.155E+03 -.284E+03   0.107E+02 0.151E+02 0.202E+02
   0.212E+03 0.373E+02 -.195E+03   -.233E+03 -.387E+02 0.202E+03   0.211E+02 0.139E+01 -.712E+01
   -.407E+02 0.197E+03 0.249E+03   0.199E+02 -.212E+03 -.271E+03   0.209E+02 0.153E+02 0.219E+02
   0.760E+02 0.132E+03 -.140E+03   -.103E+03 -.122E+03 0.142E+03   0.269E+02 -.103E+02 -.213E+01
   -.185E+03 0.142E+03 0.333E+03   0.178E+03 -.154E+03 -.359E+03   0.714E+01 0.123E+02 0.256E+02
   -.188E+03 -.288E+03 0.906E+02   0.180E+03 0.318E+03 -.838E+02   0.753E+01 -.307E+02 -.679E+01
   -.172E+03 -.298E+03 0.290E+02   0.164E+03 0.330E+03 -.230E+02   0.784E+01 -.326E+02 -.604E+01
   0.391E+03 -.548E+02 -.323E+02   -.418E+03 0.408E+02 0.461E+02   0.272E+02 0.141E+02 -.138E+02
   -.230E+03 0.309E+03 -.131E+03   0.242E+03 -.321E+03 0.142E+03   -.123E+02 0.121E+02 -.115E+02
   -.526E+02 -.346E+03 0.255E+03   0.375E+02 0.374E+03 -.256E+03   0.151E+02 -.280E+02 0.835E+00
   0.388E+03 -.192E+03 0.225E+02   -.415E+03 0.191E+03 -.750E+01   0.274E+02 0.482E+00 -.150E+02
   -.129E+03 0.166E+03 -.290E+03   0.138E+03 -.176E+03 0.302E+03   -.905E+01 0.981E+01 -.127E+02
   0.409E+03 -.189E+03 0.655E+02   -.440E+03 0.185E+03 -.563E+02   0.316E+02 0.417E+01 -.929E+01
   -.681E+02 0.294E+03 0.299E+02   0.893E+02 -.300E+03 -.144E+02   -.213E+02 0.624E+01 -.155E+02
   0.171E+03 -.314E+03 0.186E+03   -.183E+03 0.326E+03 -.198E+03   0.119E+02 -.121E+02 0.120E+02
   -.366E+03 0.212E+03 -.986E+02   0.397E+03 -.208E+03 0.898E+02   -.314E+02 -.373E+01 0.882E+01
   0.200E+03 -.245E+03 0.164E+03   -.209E+03 0.256E+03 -.176E+03   0.895E+01 -.110E+02 0.120E+02
   0.747E+02 -.293E+03 -.564E+02   -.956E+02 0.298E+03 0.417E+02   0.210E+02 -.499E+01 0.147E+02
   -.413E+03 0.528E+02 0.129E+02   0.440E+03 -.384E+02 -.260E+02   -.276E+02 -.144E+02 0.131E+02
   -.379E+03 0.202E+03 0.168E+02   0.406E+03 -.202E+03 -.330E+02   -.272E+02 -.722E-01 0.163E+02
   0.162E+03 0.331E+03 -.745E+02   -.147E+03 -.359E+03 0.731E+02   -.153E+02 0.281E+02 0.143E+01
   0.138E+03 0.270E+03 -.130E+03   -.130E+03 -.301E+03 0.124E+03   -.801E+01 0.305E+02 0.633E+01
   0.170E+03 0.309E+03 -.456E+02   -.162E+03 -.342E+03 0.403E+02   -.781E+01 0.328E+02 0.530E+01
   0.671E+02 -.139E+03 -.329E+03   -.456E+02 0.145E+03 0.353E+03   -.216E+02 -.584E+01 -.243E+02
   0.544E+02 -.233E+03 -.357E+03   -.313E+02 0.245E+03 0.377E+03   -.231E+02 -.118E+02 -.203E+02
   0.786E+02 0.108E+03 -.335E+03   -.899E+02 -.866E+02 0.353E+03   0.114E+02 -.210E+02 -.181E+02
   -.340E+02 0.259E+03 0.357E+03   0.102E+02 -.273E+03 -.382E+03   0.239E+02 0.137E+02 0.251E+02
   -.726E+02 -.149E+03 0.286E+03   0.869E+02 0.128E+03 -.299E+03   -.143E+02 0.214E+02 0.128E+02
   0.120E+03 0.144E+03 -.234E+03   -.135E+03 -.122E+03 0.249E+03   0.144E+02 -.222E+02 -.146E+02
   -.984E+02 0.889E+02 0.266E+03   0.774E+02 -.950E+02 -.291E+03   0.210E+02 0.610E+01 0.249E+02
   0.141E+03 0.117E+03 -.218E+03   -.161E+03 -.102E+03 0.229E+03   0.198E+02 -.149E+02 -.116E+02
   -.130E+03 -.113E+03 0.198E+03   0.150E+03 0.982E+02 -.211E+03   -.198E+02 0.151E+02 0.122E+02
   -.104E+03 -.106E+03 0.326E+03   0.116E+03 0.852E+02 -.344E+03   -.116E+02 0.208E+02 0.185E+02
   -.450E+01 -.294E+03 -.188E+03   0.280E+02 0.310E+03 0.212E+03   -.236E+02 -.155E+02 -.241E+02
   -.483E+02 0.244E+03 0.344E+03   0.250E+02 -.257E+03 -.364E+03   0.234E+02 0.123E+02 0.203E+02
   0.215E+03 -.932E+02 0.404E+03   -.227E+03 0.904E+02 -.426E+03   0.120E+02 0.282E+01 0.220E+02
   -.100E+03 0.855E+02 -.409E+03   0.110E+03 -.846E+02 0.425E+03   -.971E+01 -.847E+00 -.161E+02
   0.208E+03 -.684E+02 0.367E+03   -.218E+03 0.662E+02 -.384E+03   0.102E+02 0.217E+01 0.176E+02
   0.187E+03 -.296E+02 0.277E+03   -.183E+03 0.501E+02 -.299E+03   -.377E+01 -.206E+02 0.220E+02
   -.190E+03 0.159E+02 -.292E+03   0.185E+03 -.361E+02 0.314E+03   0.431E+01 0.202E+02 -.216E+02
   -.240E+03 0.101E+03 -.375E+03   0.252E+03 -.989E+02 0.397E+03   -.123E+02 -.245E+01 -.222E+02
   0.127E+03 -.245E+03 -.963E+02   -.131E+03 0.259E+03 0.760E+02   0.358E+01 -.136E+02 0.203E+02
   0.139E+03 -.295E+03 -.210E+03   -.145E+03 0.312E+03 0.203E+03   0.654E+01 -.170E+02 0.749E+01
   0.139E+03 0.284E+03 -.697E+02   -.140E+03 -.301E+03 0.438E+02   0.545E+00 0.167E+02 0.260E+02
   -.214E+03 -.197E+03 0.813E+02   0.231E+03 0.199E+03 -.885E+02   -.167E+02 -.255E+01 0.725E+01
   0.178E+03 0.348E+03 0.911E+01   -.184E+03 -.373E+03 -.330E+02   0.550E+01 0.250E+02 0.239E+02
   0.108E+03 0.267E+03 -.612E+02   -.108E+03 -.290E+03 0.386E+02   0.273E+00 0.228E+02 0.228E+02
   -.377E+03 0.623E+02 -.953E+02   0.402E+03 -.686E+02 0.769E+02   -.251E+02 0.637E+01 0.185E+02
   -.433E+03 0.502E+02 0.123E+03   0.451E+03 -.543E+02 -.131E+03   -.177E+02 0.416E+01 0.713E+01
   0.967E+02 -.340E+03 -.135E+03   -.962E+02 0.360E+03 0.127E+03   -.482E+00 -.207E+02 0.809E+01
   0.387E+03 -.647E+02 -.107E+03   -.406E+03 0.692E+02 0.115E+03   0.183E+02 -.445E+01 -.722E+01
   -.288E+02 0.369E+03 0.189E+03   0.280E+02 -.390E+03 -.181E+03   0.786E+00 0.215E+02 -.783E+01
   0.517E+03 -.197E+02 -.536E+02   -.541E+03 0.234E+02 0.613E+02   0.237E+02 -.368E+01 -.761E+01
   0.376E+03 -.657E+02 0.707E+02   -.401E+03 0.722E+02 -.522E+02   0.248E+02 -.650E+01 -.186E+02
   -.141E+03 0.234E+03 0.617E+02   0.144E+03 -.247E+03 -.413E+02   -.284E+01 0.135E+02 -.205E+02
   -.138E+03 0.296E+03 0.222E+03   0.145E+03 -.312E+03 -.215E+03   -.643E+01 0.160E+02 -.757E+01
   -.163E+03 -.363E+03 0.234E+01   0.169E+03 0.389E+03 0.214E+02   -.547E+01 -.262E+02 -.238E+02
   -.952E+02 -.275E+03 0.814E+01   0.954E+02 0.298E+03 0.150E+02   -.272E+00 -.227E+02 -.232E+02
   -.159E+03 -.273E+03 0.968E+02   0.159E+03 0.289E+03 -.705E+02   -.358E+00 -.157E+02 -.264E+02
 -----------------------------------------------------------------------------------------------
   -.809E+01 0.386E+01 -.474E+01   0.199E-12 0.568E-13 -.412E-12   0.809E+01 -.401E+01 0.527E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.49850      6.55712      9.85475         0.054748      0.015948     -0.084384
      1.55275      5.22878     11.35766         0.002419     -0.009896      0.002091
      8.42681      1.29520      6.44150         0.018416      0.024834      0.004952
     -1.49151     10.67680      8.28638        -0.011748     -0.022953     -0.003153
      5.38912      6.71434      3.33003         0.011433      0.016755      0.022406
     -2.99918      8.00545      8.17275         0.023462      0.008781     -0.024157
      3.74820      4.06909      3.39544         0.022796      0.021997     -0.027022
      3.19262      7.88856     11.30875        -0.006832     -0.006716     -0.004338
      9.94031      3.95557      6.56783        -0.032740     -0.004032      0.001577
     -3.63809     11.86919     13.18803        -0.000687     -0.004394     -0.009933
     -1.50498      2.76424     13.08846         0.003999      0.017539     -0.009653
      5.37973      9.18531     13.21993        -0.002977      0.003313      0.011484
      8.44081      9.18854      1.64902        -0.015589     -0.004470      0.012776
      1.56520      2.76889      1.50100         0.002184     -0.006495     -0.000765
     10.57368      0.08422      1.54859        -0.003434      0.005191      0.005088
     -1.49684      5.27787      8.21894         0.003653      0.000412     -0.001530
      3.14907      7.86605      8.24863        -0.034271      0.008731      0.013996
      9.96413      3.91608      3.40847        -0.007710     -0.000783     -0.005860
      5.28413      1.31912      3.42073         0.002756      0.017486      0.012425
      1.65608     10.63891     11.28838        -0.000248      0.024883     -0.017454
     -3.02675      8.03553     11.32048         0.007149     -0.001021     -0.003560
      8.43457      6.68526      6.52298        -0.018541      0.004842      0.003821
      3.79829      4.09996      6.43994         0.015270     -0.021038      0.005997
     -1.50243      2.69429      1.60517         0.003092      0.006319      0.010920
     -1.42729     10.73339     11.41001         0.012672      0.003812      0.012004
     -1.46201      5.30382     11.42406        -0.010038     -0.019450     -0.009606
      5.36163      1.31648      6.51522         0.002835     -0.012535     -0.008262
      5.38245      9.15955      1.66775         0.005899      0.034311     -0.002319
      5.39362      6.80202      6.42415         0.008019     -0.003554      0.016139
     -3.68511     11.80221      1.57981        -0.010687     -0.021435      0.013466
      1.54074      5.16804      8.26949        -0.004651      0.004199     -0.012228
      1.57701     10.66248      8.21417        -0.002241      0.021719     -0.001342
      8.36565      1.22350      3.31316        -0.035640     -0.006188     -0.013535
      8.43921      9.25821     13.12743         0.002592     -0.031695      0.008206
      8.40918      6.65087      3.30293         0.018246     -0.002028      0.019327
     10.63031      0.14934     13.15171         0.014587     -0.006422     -0.017615
      1.55317      2.79185     13.04570         0.002668     -0.015087      0.017556
     11.71716      1.32940      1.93103        -0.007995     -0.020983      0.005648
     -1.87585      9.32457     11.71800        -0.008755     -0.021924     -0.002553
      0.03544      5.50345     11.88684        -0.012570      0.007728      0.018568
     -1.80027      6.94971      8.00955        -0.005433      0.022231      0.000525
      1.92376      6.63448      8.10349         0.000808      0.008547      0.008854
      6.86173      1.54687      6.86280        -0.014441     -0.000775      0.018621
      4.90913     10.88037     13.17506         0.001109      0.015294      0.005877
      6.78758      9.49476      2.14886         0.012659     -0.012926      0.012928
     -4.78545     10.62596     12.80757         0.012061      0.043895     -0.013677
      8.81953      2.62756      2.99006         0.015366      0.029281     -0.001807
      5.02101      5.34224      6.61579        -0.010856     -0.007904     -0.001404
      4.92898      2.97179      3.36680         0.000605      0.015011      0.000809
      2.01832      8.98119     11.24673         0.023500     -0.062889     -0.009784
      0.07893     10.41619      7.87288         0.013239     -0.001828     -0.014972
      8.74517      5.01476      6.73648         0.006985     -0.026097      0.004000
      0.14443      2.45935     12.57059        -0.007832      0.000259     -0.011828
      2.04587      1.07912      1.55522        -0.010335      0.013783     -0.002417
      6.91778      6.46447      2.81854        -0.006630     -0.008432     -0.023283
     11.32536      3.77681      2.34263        -0.010543      0.008957      0.005113
     -2.28757     11.77486     12.09328        -0.009057      0.012316      0.001120
     -2.05342      4.17917     12.25502         0.009077     -0.007050      0.014738
     11.16688      4.20811      7.54181         0.000066     -0.008847      0.002921
      4.33908      7.74271      6.99151         0.029100     -0.001480     -0.044218
      4.84879      0.26163      7.52462        -0.002911      0.029819      0.001502
      4.30061      8.18094     12.40016        -0.038251     -0.008007     -0.022532
      4.80353      8.02876      2.56185        -0.031184     -0.001125      0.009444
      4.26441      0.30215      2.47753        -0.008537     -0.010014     -0.014081
     -4.21576      7.75282      7.18540        -0.000898      0.004488      0.001490
      2.12903      3.92306     12.14315         0.021118     -0.005787     -0.009541
      2.61871      3.80045      2.31099         0.008026      0.007931      0.004044
      2.68237     11.61919     12.25961         0.010699      0.009670      0.009799
      9.00800      7.78475      2.48677        -0.008798      0.004116     -0.015781
      2.08761     11.69780      7.18576         0.004882     -0.030235     -0.002830
      2.57630      4.24306      7.66857         0.025811     -0.021004     -0.005668
     -4.37532      8.18121     12.39935         0.005271     -0.001938     -0.005175
      9.22913      0.17179      2.64759         0.015704     -0.022758     -0.002567
     -0.07102      2.83354      2.08897         0.000833     -0.003075      0.006070
      0.01760     10.94692     11.79583        -0.028752      0.005169     -0.000730
     -2.17569      6.58511     11.76266        -0.007890      0.042057      0.011516
      0.16744      4.91079      7.71425         0.011729     -0.003187      0.004855
      2.33457      9.39420      7.97081         0.019561     -0.038149     -0.011361
      4.61282      2.58039      6.78437        -0.041287      0.074235      0.014375
      7.01191      9.11325     12.62645         0.010102      0.003502     -0.011744
      4.46552     10.34063      1.87009        -0.004222     -0.029938      0.008969
      2.46830      1.61007     12.84008         0.009411     -0.000480     -0.008282
      9.12472      5.37132      2.95548        -0.009482     -0.018688     -0.009643
      6.76395      7.10109      6.96945        -0.010619      0.006357      0.002031
      6.92560      0.99554      2.92491         0.044533     -0.001868      0.003940
     -2.37540      9.50028      7.76489        -0.004861     -0.015181      0.007309
      2.48917      6.45389     11.66605         0.019168      0.051463     -0.003045
      4.45663      5.50123      2.99209        -0.039841     -0.058385     -0.007143
     11.23032      1.46797     12.67948        -0.017451     -0.021005     -0.004770
     -4.30229     10.48912      2.04324         0.016026      0.015168      0.001107
      9.32036      2.45981      6.97274         0.001754      0.005525      0.000140
     -1.58444      2.96151      0.10475        -0.002514     -0.001851      0.003524
     -1.56397     11.00183      9.87002        -0.000658      0.017784      0.004323
     -1.46087      4.94911      9.96443         0.011783      0.000675      0.025725
      3.87105      7.78319      9.81961        -0.007809      0.001561      0.033587
      5.23010      0.76523      5.11770         0.005002     -0.007692     -0.000328
      5.37962      8.65625      0.24240        -0.005412     -0.024718      0.001396
     -3.13030     11.65147      0.15577         0.015228     -0.007668     -0.027513
     10.40309      3.82198      5.03500         0.002114     -0.006149     -0.010227
      5.40905      7.12815      4.89308        -0.011217      0.018385      0.019641
     -3.47430      8.14141      9.69816        -0.007432      0.001868      0.041924
      1.51991      4.81702      9.79449         0.000121     -0.018544     -0.006293
      3.14038      4.18421      4.87752        -0.005041      0.007751      0.032959
     10.07636      0.30346     14.57499        -0.013404      0.011156      0.026053
      8.50566      8.99072     14.62912        -0.000462      0.003505     -0.014935
      8.49944      0.97928      4.85717         0.004476     -0.014041      0.000199
      1.70968     11.23325      9.60401        -0.003143      0.006290      0.023029
      1.55723      3.29448     14.47092         0.005244      0.006033     -0.005173
      8.40452      6.98774      4.76611        -0.017512     -0.000070     -0.010885
 -----------------------------------------------------------------------------------
    total drift:                               -0.000225     -0.153246      0.530975


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96652805 eV

  energy  without entropy=    -1008.96652805  energy(sigma->0) =    -1008.96652805
 
 d Force = 0.2585344E-03[ 0.478E-03, 0.390E-04]  d Energy = 0.2872133E-03-0.287E-04
 d Force = 0.1312365E+01[ 0.131E+01, 0.131E+01]  d Ewald  = 0.1080210E+01 0.232E+00


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


    POTLOK:  cpu time      2.4399: real time      2.4456


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


 stress matrix after NEB project (eV)
      1.29403      0.00695     -0.06500
      0.00388      1.31587      0.02489
     -0.06421      0.02800      1.39608
  FORCES: max atom, RMS     0.101845    0.029537
  FORCE total and by dimension    0.308379    0.084384
  Stress total and by dimension    2.316222    1.396083


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


    WAVPRE:  cpu time      0.0202: real time      0.0204
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45231.45 KBytes
  max/ min on nodes  :       1538.59        989.70

    ORTHCH:  cpu time      0.2246: real time      0.2251
    POTLOK:  cpu time      2.4039: real time      2.4096
    EDDIAG:  cpu time      0.6582: real time      0.6597
     LOOP+:  cpu time     60.3376: real time     60.4845


--------------------------------------- Ionic step       20  -------------------------------------------




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


    TRIAL :  cpu time      3.4686: real time      3.4768
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4762: real time      3.4844

 eigenvalue-minimisations  :  3170
 total energy-change (2. order) : 0.1046499E-03  (-0.8732848E-02)
 number of electron     771.0000108 magnetization       1.0000000
 augmentation part      164.3451536 magnetization       0.0526670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.11571850
  Ewald energy   TEWEN  =     -3838.78107242
  -Hartree energ DENC   =    -65604.47347853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44824297
  PAW double counting   =     84560.66097621   -91994.48427454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.72937718
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96642340 eV

  energy without entropy =    -1008.96642340  energy(sigma->0) =    -1008.96642340


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




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


    TRIAL :  cpu time      3.5637: real time      3.5721
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.5651: real time      3.5735

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1865609E-03  (-0.1865618E-03)
 number of electron     771.0000108 magnetization       1.0000000
 augmentation part      164.3451536 magnetization       0.0526670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.11571850
  Ewald energy   TEWEN  =     -3838.78107242
  -Hartree energ DENC   =    -65604.47347853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44824297
  PAW double counting   =     84560.66097621   -91994.48427454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.72956374
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96660996 eV

  energy without entropy =    -1008.96660996  energy(sigma->0) =    -1008.96660996


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




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


    TRIAL :  cpu time      3.2486: real time      3.2562
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.2499: real time      3.2579

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) :-0.1791737E-04  (-0.1791644E-04)
 number of electron     771.0000108 magnetization       1.0000000
 augmentation part      164.3451536 magnetization       0.0526670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.11571850
  Ewald energy   TEWEN  =     -3838.78107242
  -Hartree energ DENC   =    -65604.47347853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44824297
  PAW double counting   =     84560.66097621   -91994.48427454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.72958166
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96662787 eV

  energy without entropy =    -1008.96662787  energy(sigma->0) =    -1008.96662787


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




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


    TRIAL :  cpu time      2.2831: real time      2.2885
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2847: real time      2.2905

 eigenvalue-minimisations  :  1690
 total energy-change (2. order) :-0.7650524E-06  (-0.7656400E-06)
 number of electron     771.0000108 magnetization       1.0000000
 augmentation part      164.3451536 magnetization       0.0526670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.11571850
  Ewald energy   TEWEN  =     -3838.78107242
  -Hartree energ DENC   =    -65604.47347853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44824297
  PAW double counting   =     84560.66097621   -91994.48427454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.72958242
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96662864 eV

  energy without entropy =    -1008.96662864  energy(sigma->0) =    -1008.96662864


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    TRIAL :  cpu time      2.0452: real time      2.0501
    CORREC:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1755: real time      0.1759
    --------------------------------------------
      LOOP:  cpu time      2.2222: real time      2.2280

 eigenvalue-minimisations  :  1390
 total energy-change (2. order) :-0.2373854E-06  (-0.2365541E-06)
 number of electron     771.0000101 magnetization       1.0000000
 augmentation part      164.3518801 magnetization       0.0527588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.11571850
  Ewald energy   TEWEN  =     -3838.78107242
  -Hartree energ DENC   =    -65604.47347853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44824297
  PAW double counting   =     84560.66097621   -91994.48427454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.72958266
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96662888 eV

  energy without entropy =    -1008.96662888  energy(sigma->0) =    -1008.96662888


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5217: real time      0.5229
    SETDIJ:  cpu time      1.8121: real time      1.8164
    TRIAL :  cpu time      2.1334: real time      2.1387
    CORREC:  cpu time      3.5076: real time      3.5161
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      8.1352: real time      8.1550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1713428E-03  (-0.1753902E-04)
 number of electron     771.0000101 magnetization       1.0000000
 augmentation part      164.3512589 magnetization       0.0528112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.11571850
  Ewald energy   TEWEN  =     -3838.78107242
  -Hartree energ DENC   =    -65607.11733470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.59052888
  PAW double counting   =     84552.19855825   -91986.30001133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.94968631
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96645753 eV

  energy without entropy =    -1008.96645753  energy(sigma->0) =    -1008.96645753


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5071: real time      0.5083
    SETDIJ:  cpu time      1.9534: real time      1.9580
    TRIAL :  cpu time      2.0612: real time      2.0663
    CORREC:  cpu time      3.5010: real time      3.5096
    CHARGE:  cpu time      0.1798: real time      0.1802
    --------------------------------------------
      LOOP:  cpu time      8.2037: real time      8.2239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1777454E-04  (-0.1274162E-04)
 number of electron     771.0000101 magnetization       1.0000000
 augmentation part      164.3504592 magnetization       0.0528169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.11571850
  Ewald energy   TEWEN  =     -3838.78107242
  -Hartree energ DENC   =    -65606.67207396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56105018
  PAW double counting   =     84552.83555514   -91986.91240314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.39009120
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96647531 eV

  energy without entropy =    -1008.96647531  energy(sigma->0) =    -1008.96647531


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




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5148: real time      0.5160
    SETDIJ:  cpu time      1.9167: real time      1.9213
    TRIAL :  cpu time      2.1552: real time      2.1606
    CORREC:  cpu time      3.4424: real time      3.4508
    CHARGE:  cpu time      0.1600: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      8.1906: real time      8.2107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1231387E-04  (-0.2965792E-05)
 number of electron     771.0000101 magnetization       1.0000000
 augmentation part      164.3501835 magnetization       0.0527824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.11571850
  Ewald energy   TEWEN  =     -3838.78107242
  -Hartree energ DENC   =    -65606.28143482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53592256
  PAW double counting   =     84553.35001230   -91987.39620775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.78626759
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96648762 eV

  energy without entropy =    -1008.96648762  energy(sigma->0) =    -1008.96648762


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




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5501: real time      0.5514
    SETDIJ:  cpu time      1.9328: real time      1.9374
    TRIAL :  cpu time      2.2306: real time      2.2396
    CORREC:  cpu time      3.4700: real time      3.4801
    EDDIAG:  cpu time      0.6095: real time      0.6111
    CHARGE:  cpu time      0.1617: real time      0.1621
    --------------------------------------------
      LOOP:  cpu time      8.9558: real time      8.9833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1875058E-05  (-0.6207629E-05)
 number of electron     771.0000101 magnetization       1.0000000
 augmentation part      164.3495623 magnetization       0.0527020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.11571850
  Ewald energy   TEWEN  =     -3838.78107242
  -Hartree energ DENC   =    -65606.20773810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53057300
  PAW double counting   =     84553.54874229   -91987.60764584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.84190852
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96648950 eV

  energy without entropy =    -1008.96648950  energy(sigma->0) =    -1008.96648950


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


  average scaling for gradient   0.7868


 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 -85.8995       2 -53.9252       3 -54.2120       4 -54.2310       5 -53.7840
       6 -51.7253       7 -51.9410       8 -52.4284       9 -51.7228      10-106.0306
      11-105.9111      12-105.5042      13-105.8765      14-105.3992      15-106.0356
      16-104.8036      17-106.0228      18-105.3531      19-105.6698      20-105.8152
      21-105.3505      22-104.7917      23-105.6279      24 -84.9022      25 -85.5373
      26 -85.2282      27 -86.0643      28 -85.4297      29 -85.2455      30 -85.0369
      31 -85.2889      32 -86.1369      33 -85.5273      34 -84.9022      35 -85.1858
      36 -85.0808      37 -85.4350      38-125.3218      39-125.5243      40-126.2660
      41-123.5502      42-125.5535      43-126.8472      44-125.2895      45-125.5788
      46-125.3135      47-125.5263      48-125.3926      49-123.9593      50-124.2755
      51-126.8848      52-123.4990      53-125.5812      54-125.2613      55-126.2121
      56-125.0615      57-125.6041      58-125.3720      59-123.4767      60-125.4874
      61-126.7616      62-124.1322      63-126.2510      64-125.3428      65-123.4624
      66-126.2871      67-123.8122      68-125.4116      69-125.3430      70-126.7945
      71-125.4207      72-125.0550      73-125.6156      74-125.0598      75-125.5860
      76-125.3404      77-125.0820      78-126.0634      79-125.9241      80-125.0814
      81-125.6687      82-125.6572      83-125.2994      84-125.0533      85-125.5451
      86-125.1113      87-125.3139      88-125.0582      89-125.3166      90-125.2861
      91-125.1080      92-125.3179      93-126.6368      94-125.1913      95-124.8552
      96-125.9262      97-125.4728      98-125.3496      99-123.6822     100-126.2197
     101-123.6840     102-126.3141     103-123.7943     104-125.3715     105-125.2899
     106-126.6358     107-125.9742     108-125.4424     109-125.1300
 
 
 
 E-fermi :   1.7192     XC(G=0):  -6.4962     alpha+bet : -5.9047

 Fermi energy:         1.7191546140

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1768      1.00000
      2    -140.1627      1.00000
      3    -139.8695      1.00000
      4    -139.7301      1.00000
      5    -138.3636      1.00000
      6    -137.8761      1.00000
      7    -137.6586      1.00000
      8    -137.6569      1.00000
      9    -113.2863      1.00000
     10    -106.8598      1.00000
     11    -106.8550      1.00000
     12    -106.8478      1.00000
     13    -106.7338      1.00000
     14    -106.7011      1.00000
     15    -106.6395      1.00000
     16    -106.4934      1.00000
     17    -106.4525      1.00000
     18    -106.3279      1.00000
     19    -106.2216      1.00000
     20    -106.1762      1.00000
     21    -106.1738      1.00000
     22    -105.6276      1.00000
     23    -105.6156      1.00000
     24     -94.4298      1.00000
     25     -94.4120      1.00000
     26     -94.4100      1.00000
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    519       9.4019      0.00000
    520       9.4573      0.00000
 Fermi energy:         1.7191546140

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1768      1.00000
      2    -140.1627      1.00000
      3    -139.8694      1.00000
      4    -139.7302      1.00000
      5    -138.3627      1.00000
      6    -137.8760      1.00000
      7    -137.6587      1.00000
      8    -137.6569      1.00000
      9    -113.1506      1.00000
     10    -106.8598      1.00000
     11    -106.8550      1.00000
     12    -106.8474      1.00000
     13    -106.7338      1.00000
     14    -106.7010      1.00000
     15    -106.6394      1.00000
     16    -106.4934      1.00000
     17    -106.4525      1.00000
     18    -106.3279      1.00000
     19    -106.2216      1.00000
     20    -106.1762      1.00000
     21    -106.1738      1.00000
     22    -105.6276      1.00000
     23    -105.6156      1.00000
     24     -94.4298      1.00000
     25     -94.4120      1.00000
     26     -94.4100      1.00000
     27     -94.3934      1.00000
     28     -94.3455      1.00000
     29     -94.3301      1.00000
     30     -94.1095      1.00000
     31     -94.0997      1.00000
     32     -94.0561      1.00000
     33     -93.9693      1.00000
     34     -93.9584      1.00000
     35     -93.9110      1.00000
     36     -92.6047      1.00000
     37     -92.5798      1.00000
     38     -92.5563      1.00000
     39     -92.1251      1.00000
     40     -92.0818      1.00000
     41     -92.0674      1.00000
     42     -91.9197      1.00000
     43     -91.9171      1.00000
     44     -91.8565      1.00000
     45     -91.8551      1.00000
     46     -91.8463      1.00000
     47     -91.8451      1.00000
     48     -69.0913      1.00000
     49     -69.0469      1.00000
     50     -69.0030      1.00000
     51     -66.6015      1.00000
     52     -66.5949      1.00000
     53     -66.5933      1.00000
     54     -66.5874      1.00000
     55     -66.5830      1.00000
     56     -66.5808      1.00000
     57     -66.5782      1.00000
     58     -66.5742      1.00000
     59     -66.5544      1.00000
     60     -66.4754      1.00000
     61     -66.4673      1.00000
     62     -66.4470      1.00000
     63     -66.4430      1.00000
     64     -66.4326      1.00000
     65     -66.4134      1.00000
     66     -66.3953      1.00000
     67     -66.3683      1.00000
     68     -66.3403      1.00000
     69     -66.2492      1.00000
     70     -66.2240      1.00000
     71     -66.2035      1.00000
     72     -66.1930      1.00000
     73     -66.1924      1.00000
     74     -66.1458      1.00000
     75     -66.0840      1.00000
     76     -66.0637      1.00000
     77     -66.0225      1.00000
     78     -65.9787      1.00000
     79     -65.9596      1.00000
     80     -65.9323      1.00000
     81     -65.9306      1.00000
     82     -65.9140      1.00000
     83     -65.9107      1.00000
     84     -65.9077      1.00000
     85     -65.8721      1.00000
     86     -65.8688      1.00000
     87     -65.3983      1.00000
     88     -65.3876      1.00000
     89     -65.3587      1.00000
     90     -65.3433      1.00000
     91     -65.3100      1.00000
     92     -65.3001      1.00000
     93     -25.6830      1.00000
     94     -25.3655      1.00000
     95     -24.9712      1.00000
     96     -24.9629      1.00000
     97     -24.9448      1.00000
     98     -24.8937      1.00000
     99     -24.6921      1.00000
    100     -24.6409      1.00000
    101     -24.5494      1.00000
    102     -24.4912      1.00000
    103     -24.3421      1.00000
    104     -24.3152      1.00000
    105     -24.2018      1.00000
    106     -24.1784      1.00000
    107     -23.9270      1.00000
    108     -23.3549      1.00000
    109     -23.3153      1.00000
    110     -23.1758      1.00000
    111     -23.1193      1.00000
    112     -22.9536      1.00000
    113     -22.8896      1.00000
    114     -22.8626      1.00000
    115     -22.7206      1.00000
    116     -22.6464      1.00000
    117     -22.5927      1.00000
    118     -22.5508      1.00000
    119     -22.5083      1.00000
    120     -22.4367      1.00000
    121     -22.3853      1.00000
    122     -22.3416      1.00000
    123     -22.2792      1.00000
    124     -22.2545      1.00000
    125     -22.2513      1.00000
    126     -22.2340      1.00000
    127     -22.2232      1.00000
    128     -22.1806      1.00000
    129     -22.1544      1.00000
    130     -22.1215      1.00000
    131     -22.0269      1.00000
    132     -21.9982      1.00000
    133     -21.9862      1.00000
    134     -21.9817      1.00000
    135     -21.9723      1.00000
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    138     -21.9427      1.00000
    139     -21.9148      1.00000
    140     -21.9026      1.00000
    141     -21.8915      1.00000
    142     -21.8610      1.00000
    143     -21.8454      1.00000
    144     -21.8150      1.00000
    145     -21.8129      1.00000
    146     -21.7675      1.00000
    147     -21.7563      1.00000
    148     -21.7467      1.00000
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    150     -21.6989      1.00000
    151     -21.6710      1.00000
    152     -21.6599      1.00000
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    160     -19.9874      1.00000
    161     -19.8146      1.00000
    162     -19.7617      1.00000
    163     -19.7098      1.00000
    164     -19.5475      1.00000
    165     -14.1152      1.00000
    166     -13.2897      1.00000
    167     -13.2532      1.00000
    168     -13.1619      1.00000
    169     -13.0328      1.00000
    170     -12.6077      1.00000
    171     -12.1899      1.00000
    172     -12.1349      1.00000
    173     -12.0852      1.00000
    174     -12.0296      1.00000
    175     -11.8228      1.00000
    176     -11.8104      1.00000
    177     -11.7767      1.00000
    178     -11.5179      1.00000
    179     -11.3979      1.00000
    180     -10.8365      1.00000
    181     -10.8251      1.00000
    182     -10.7826      1.00000
    183     -10.7036      1.00000
    184     -10.4836      1.00000
    185     -10.3129      1.00000
    186     -10.2566      1.00000
    187     -10.2195      1.00000
    188     -10.1570      1.00000
    189     -10.0319      1.00000
    190      -9.9982      1.00000
    191      -9.9580      1.00000
    192      -9.8704      1.00000
    193      -9.7858      1.00000
    194      -9.7736      1.00000
    195      -9.7109      1.00000
    196      -9.5709      1.00000
    197      -9.5402      1.00000
    198      -9.5128      1.00000
    199      -9.4082      1.00000
    200      -9.3625      1.00000
    201      -9.3252      1.00000
    202      -9.2580      1.00000
    203      -9.1618      1.00000
    204      -9.1421      1.00000
    205      -9.0783      1.00000
    206      -9.0376      1.00000
    207      -9.0018      1.00000
    208      -8.9207      1.00000
    209      -8.9125      1.00000
    210      -8.8856      1.00000
    211      -8.8521      1.00000
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    214      -8.7951      1.00000
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    216      -8.6687      1.00000
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    218      -8.5435      1.00000
    219      -8.5086      1.00000
    220      -8.4607      1.00000
    221      -8.4374      1.00000
    222      -8.4068      1.00000
    223      -8.2874      1.00000
    224      -8.2254      1.00000
    225      -7.9708      1.00000
    226      -7.9459      1.00000
    227      -7.6125      1.00000
    228      -7.5912      1.00000
    229      -7.4224      1.00000
    230      -7.3719      1.00000
    231      -7.3619      1.00000
    232      -7.3132      1.00000
    233      -7.1564      1.00000
    234      -7.1391      1.00000
    235      -7.0710      1.00000
    236      -7.0398      1.00000
    237      -7.0046      1.00000
    238      -6.9582      1.00000
    239      -6.8495      1.00000
    240      -6.8205      1.00000
    241      -6.7646      1.00000
    242      -6.7150      1.00000
    243      -6.6656      1.00000
    244      -6.6341      1.00000
    245      -6.6100      1.00000
    246      -6.5696      1.00000
    247      -6.5504      1.00000
    248      -6.5321      1.00000
    249      -6.5162      1.00000
    250      -6.4901      1.00000
    251      -6.4831      1.00000
    252      -6.4672      1.00000
    253      -6.4279      1.00000
    254      -6.4005      1.00000
    255      -6.3831      1.00000
    256      -6.3688      1.00000
    257      -6.3640      1.00000
    258      -6.3159      1.00000
    259      -6.2920      1.00000
    260      -6.2855      1.00000
    261      -6.2574      1.00000
    262      -6.1815      1.00000
    263      -6.1447      1.00000
    264      -6.1058      1.00000
    265      -6.0906      1.00000
    266      -5.9783      1.00000
    267      -5.9265      1.00000
    268      -5.8938      1.00000
    269      -5.8681      1.00000
    270      -5.8553      1.00000
    271      -5.8496      1.00000
    272      -5.8284      1.00000
    273      -5.8034      1.00000
    274      -5.7875      1.00000
    275      -5.7479      1.00000
    276      -5.7131      1.00000
    277      -5.7039      1.00000
    278      -5.5862      1.00000
    279      -5.5211      1.00000
    280      -5.4913      1.00000
    281      -5.4729      1.00000
    282      -5.4523      1.00000
    283      -5.4381      1.00000
    284      -5.4117      1.00000
    285      -5.4003      1.00000
    286      -5.3584      1.00000
    287      -5.3543      1.00000
    288      -5.3402      1.00000
    289      -5.3281      1.00000
    290      -5.2943      1.00000
    291      -5.2765      1.00000
    292      -5.2570      1.00000
    293      -5.2398      1.00000
    294      -5.1934      1.00000
    295      -5.1591      1.00000
    296      -5.1535      1.00000
    297      -5.1437      1.00000
    298      -5.1283      1.00000
    299      -5.1167      1.00000
    300      -5.1123      1.00000
    301      -5.0999      1.00000
    302      -5.0875      1.00000
    303      -5.0695      1.00000
    304      -5.0401      1.00000
    305      -5.0182      1.00000
    306      -5.0029      1.00000
    307      -4.9665      1.00000
    308      -4.9595      1.00000
    309      -4.9190      1.00000
    310      -4.8730      1.00000
    311      -4.8622      1.00000
    312      -4.7846      1.00000
    313      -4.7709      1.00000
    314      -4.7078      1.00000
    315      -4.6637      1.00000
    316      -4.6477      1.00000
    317      -4.6253      1.00000
    318      -4.5852      1.00000
    319      -4.5359      1.00000
    320      -4.5163      1.00000
    321      -4.5051      1.00000
    322      -4.4758      1.00000
    323      -4.3973      1.00000
    324      -4.3478      1.00000
    325      -4.3428      1.00000
    326      -4.3004      1.00000
    327      -4.2978      1.00000
    328      -4.2800      1.00000
    329      -4.2231      1.00000
    330      -4.2138      1.00000
    331      -4.1863      1.00000
    332      -4.1679      1.00000
    333      -4.1284      1.00000
    334      -4.1031      1.00000
    335      -4.0830      1.00000
    336      -4.0603      1.00000
    337      -4.0467      1.00000
    338      -4.0353      1.00000
    339      -4.0253      1.00000
    340      -4.0055      1.00000
    341      -4.0000      1.00000
    342      -3.9519      1.00000
    343      -3.9246      1.00000
    344      -3.9072      1.00000
    345      -3.8769      1.00000
    346      -3.8534      1.00000
    347      -3.8478      1.00000
    348      -3.8224      1.00000
    349      -3.8053      1.00000
    350      -3.7969      1.00000
    351      -3.7833      1.00000
    352      -3.7387      1.00000
    353      -3.6704      1.00000
    354      -3.6553      1.00000
    355      -3.6222      1.00000
    356      -3.5958      1.00000
    357      -3.5571      1.00000
    358      -3.5369      1.00000
    359      -3.5083      1.00000
    360      -3.4884      1.00000
    361      -3.4508      1.00000
    362      -3.4035      1.00000
    363      -3.3781      1.00000
    364      -3.3697      1.00000
    365      -3.3686      1.00000
    366      -3.3208      1.00000
    367      -3.3030      1.00000
    368      -3.2545      1.00000
    369      -3.2383      1.00000
    370      -3.1928      1.00000
    371      -3.0208      1.00000
    372      -2.9267      1.00000
    373      -2.8681      1.00000
    374      -2.7701      1.00000
    375      -2.6616      1.00000
    376      -2.6246      1.00000
    377      -2.5956      1.00000
    378      -2.5281      1.00000
    379      -2.2093      1.00000
    380      -2.1314      1.00000
    381       0.3363      1.00000
    382       0.3821      1.00000
    383       0.3910      1.00000
    384       0.4367      1.00000
    385       0.6390      1.00000
    386       2.7059      0.00000
    387       3.4514      0.00000
    388       4.0429      0.00000
    389       4.1472      0.00000
    390       4.5588      0.00000
    391       4.6387      0.00000
    392       4.7093      0.00000
    393       4.7538      0.00000
    394       4.8857      0.00000
    395       5.0981      0.00000
    396       5.1749      0.00000
    397       5.2582      0.00000
    398       5.2864      0.00000
    399       5.3381      0.00000
    400       5.4138      0.00000
    401       5.4826      0.00000
    402       5.4977      0.00000
    403       5.5681      0.00000
    404       5.5876      0.00000
    405       5.6322      0.00000
    406       5.7023      0.00000
    407       5.9534      0.00000
    408       6.0362      0.00000
    409       6.1071      0.00000
    410       6.1731      0.00000
    411       6.1880      0.00000
    412       6.2359      0.00000
    413       6.2824      0.00000
    414       6.3257      0.00000
    415       6.3739      0.00000
    416       6.4239      0.00000
    417       6.4774      0.00000
    418       6.4829      0.00000
    419       6.5454      0.00000
    420       6.5652      0.00000
    421       6.5951      0.00000
    422       6.6091      0.00000
    423       6.6719      0.00000
    424       6.7092      0.00000
    425       6.7626      0.00000
    426       6.7800      0.00000
    427       6.8013      0.00000
    428       6.8319      0.00000
    429       6.8413      0.00000
    430       6.8680      0.00000
    431       6.8971      0.00000
    432       6.9271      0.00000
    433       6.9319      0.00000
    434       6.9393      0.00000
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    446       7.2841      0.00000
    447       7.3099      0.00000
    448       7.3551      0.00000
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    450       7.3857      0.00000
    451       7.4110      0.00000
    452       7.4425      0.00000
    453       7.4933      0.00000
    454       7.5059      0.00000
    455       7.5251      0.00000
    456       7.5483      0.00000
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    459       7.6351      0.00000
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    473       8.0007      0.00000
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    476       8.0992      0.00000
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    478       8.1317      0.00000
    479       8.1542      0.00000
    480       8.2142      0.00000
    481       8.2518      0.00000
    482       8.2666      0.00000
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    484       8.2951      0.00000
    485       8.3579      0.00000
    486       8.3982      0.00000
    487       8.4077      0.00000
    488       8.4404      0.00000
    489       8.4841      0.00000
    490       8.5422      0.00000
    491       8.5626      0.00000
    492       8.5950      0.00000
    493       8.6078      0.00000
    494       8.6589      0.00000
    495       8.6682      0.00000
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    500       8.8289      0.00000
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    506       8.9525      0.00000
    507       8.9900      0.00000
    508       9.0072      0.00000
    509       9.0349      0.00000
    510       9.1305      0.00000
    511       9.1494      0.00000
    512       9.2080      0.00000
    513       9.2419      0.00000
    514       9.2553      0.00000
    515       9.2687      0.00000
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    517       9.3363      0.00000
    518       9.3642      0.00000
    519       9.4162      0.00000
    520       9.4640      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
-79.955  15.923 -16.221  -0.014   0.013  -0.002  -0.013   0.011
 15.923   3.732  -6.564   0.009  -0.002  -0.006   0.009  -0.001
-16.221  -6.564  15.483  -0.011   0.003   0.007  -0.003   0.003
 -0.014   0.009  -0.011 -72.767  -0.012  -0.004 -63.450  -0.010
  0.013  -0.002   0.003  -0.012 -72.800  -0.009  -0.010 -63.479
 -0.002  -0.006   0.007  -0.004  -0.009 -72.775  -0.004  -0.007
 -0.013   0.009  -0.003 -63.450  -0.010  -0.004 -55.379  -0.008
  0.011  -0.001   0.003  -0.010 -63.479  -0.007  -0.008 -55.405
 -0.002  -0.006   0.005  -0.004  -0.007 -63.457  -0.004  -0.006
 -0.038  -0.013   0.048   8.854  -0.006  -0.001   5.240  -0.005
  0.004  -0.002   0.006  -0.006   8.848  -0.007  -0.005   5.242
  0.022   0.013  -0.029  -0.001  -0.007   8.852   0.007  -0.007
 -0.008  -0.002  -0.044   0.003   0.001  -0.020  -0.000   0.001
 -0.013   0.002  -0.003   0.009  -0.019   0.001   0.008  -0.017
 -0.020  -0.001  -0.025   0.011   0.012   0.000   0.008   0.010
 -0.009   0.003  -0.004   0.001   0.004   0.008   0.001   0.004
 -0.004   0.001   0.012   0.018  -0.000   0.000   0.017  -0.000
 -0.020  -0.011   0.081  -0.017  -0.000   0.037  -0.014  -0.000
  0.011  -0.002   0.003  -0.006   0.016  -0.000  -0.005   0.017
 -0.000  -0.007   0.049  -0.018  -0.007   0.014  -0.016  -0.006
  0.011  -0.002  -0.003  -0.000   0.000  -0.006  -0.000  -0.002
  0.010   0.002  -0.023  -0.010  -0.000  -0.007  -0.013  -0.000
  0.032   0.035  -0.013   0.031  -0.000  -0.051   0.031  -0.001
 -0.009   0.001  -0.002   0.003  -0.017  -0.000   0.002  -0.015
  0.013   0.022  -0.010   0.025   0.002  -0.028   0.024   0.001
 -0.011  -0.001  -0.001  -0.000   0.001   0.004  -0.001  -0.000
 -0.011  -0.009   0.002   0.009   0.000   0.017   0.007   0.001
  0.009   0.001  -0.026  -0.004  -0.000  -0.000  -0.005  -0.000
  0.001   0.000  -0.001  -0.000  -0.005  -0.001  -0.000  -0.003
 -0.004  -0.000   0.013  -0.003  -0.001  -0.002  -0.002  -0.001
  0.001   0.000  -0.001   0.000  -0.007  -0.000   0.000  -0.004
  0.008   0.001  -0.022  -0.002   0.000  -0.002  -0.002   0.000
 -0.000  -0.000   0.001   0.001   0.001   0.001   0.000  -0.000
  0.003  -0.000  -0.010   0.004   0.000   0.004   0.001   0.000
 -0.009  -0.012  -0.000   0.033   0.001  -0.021   0.026   0.001
 -0.001  -0.001   0.000   0.004   0.017   0.005   0.003   0.017
  0.004   0.006   0.001   0.001   0.006   0.017   0.004   0.005
 -0.002  -0.001   0.000  -0.002   0.023  -0.001  -0.002   0.023
 -0.011  -0.012   0.001   0.017   0.003  -0.008   0.013   0.002
  0.001   0.001   0.000  -0.003  -0.001   0.000  -0.002  -0.002
 -0.001  -0.004  -0.002  -0.006  -0.001  -0.022  -0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-79.923  15.885 -16.219   0.000   0.013  -0.021   0.001   0.011
 15.885   3.754  -6.501   0.000  -0.001   0.005  -0.000  -0.001
-16.219  -6.501  15.863   0.028   0.002  -0.035   0.016   0.003
  0.000   0.000   0.028 -72.666  -0.004   0.015 -63.366  -0.003
  0.013  -0.001   0.002  -0.004 -72.689  -0.002  -0.003 -63.395
 -0.021   0.005  -0.035   0.015  -0.002 -72.685   0.002  -0.002
  0.001  -0.000   0.016 -63.366  -0.003   0.002 -55.307  -0.003
  0.011  -0.001   0.003  -0.003 -63.395  -0.002  -0.003 -55.337
 -0.020   0.006  -0.020   0.002  -0.002 -63.377  -0.006  -0.002
  0.007   0.001  -0.034   8.872   0.000   0.110   5.260   0.001
  0.003  -0.003   0.010   0.000   8.944   0.000   0.001   5.341
 -0.030  -0.005   0.049   0.110   0.000   8.813   0.121   0.000
  0.008  -0.057   0.067  -0.013   0.000   0.000  -0.009   0.000
 -0.004  -0.001   0.001   0.009  -0.021   0.000   0.008  -0.020
 -0.013  -0.031   0.037   0.002   0.011   0.014   0.003   0.010
 -0.002  -0.000   0.002   0.000   0.007   0.008   0.000   0.010
 -0.008   0.015  -0.017   0.024  -0.000  -0.003   0.024  -0.000
 -0.092   0.029   0.125   0.015   0.001  -0.000   0.013   0.000
  0.002  -0.000   0.000  -0.006   0.012   0.001  -0.005   0.009
 -0.039   0.015   0.074  -0.001  -0.006  -0.010  -0.001  -0.004
  0.002   0.000  -0.003   0.001   0.004  -0.007   0.000   0.006
  0.030  -0.008  -0.035  -0.013  -0.000   0.006  -0.010  -0.000
  0.168   0.071  -0.035  -0.041  -0.001   0.029  -0.039  -0.001
  0.000   0.001   0.000   0.002   0.016  -0.001   0.001   0.017
  0.088   0.043  -0.023  -0.015  -0.001   0.022  -0.015  -0.003
 -0.001  -0.001  -0.000  -0.001  -0.033   0.003  -0.001  -0.034
 -0.047  -0.018   0.008  -0.014   0.001  -0.030  -0.016   0.001
  0.004   0.003   0.002   0.026   0.001  -0.048   0.018   0.000
  0.001   0.000  -0.002   0.000  -0.018  -0.000   0.000  -0.013
 -0.002  -0.001  -0.002  -0.023  -0.001   0.019  -0.017  -0.001
  0.001   0.000  -0.003   0.001  -0.017   0.001   0.001  -0.012
  0.005   0.002  -0.004   0.019   0.000  -0.031   0.014  -0.000
 -0.001   0.000   0.002   0.002   0.005  -0.001   0.001   0.003
  0.000   0.001   0.005   0.032  -0.001  -0.007   0.023  -0.000
 -0.008   0.002  -0.008  -0.060  -0.002   0.084  -0.061  -0.002
 -0.001  -0.001  -0.000  -0.000   0.007   0.001  -0.000   0.018
  0.004  -0.002   0.003   0.044   0.003  -0.042   0.048   0.003
 -0.002  -0.002  -0.000  -0.002   0.016  -0.003  -0.002   0.023
 -0.010  -0.002  -0.006  -0.042   0.000   0.061  -0.044   0.000
  0.001   0.001   0.000  -0.005  -0.001   0.005  -0.005  -0.004
 -0.002   0.003  -0.002  -0.037   0.002   0.037  -0.049   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000
  0.005   1.121  -0.001   0.115   0.013  -0.016  -0.123  -0.014   0.016   0.005   0.000  -0.002   0.259   0.005   0.163  -0.005
  0.005  -0.001   0.000  -0.002   0.000   0.002   0.002  -0.000  -0.002  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.115  -0.002   2.354  -0.010  -0.403  -0.394   0.011   0.430   0.012  -0.000  -0.011  -0.053   0.012  -0.036   0.003
 -0.000   0.013   0.000  -0.010   2.029   0.014   0.011  -0.048  -0.014  -0.000   0.003   0.000   0.013  -0.015   0.033   0.075
 -0.001  -0.016   0.002  -0.403   0.014   2.542   0.430  -0.014  -0.595  -0.011   0.000   0.016   0.111   0.005   0.073   0.002
 -0.000  -0.123   0.002  -0.394   0.011   0.430   0.440  -0.012  -0.459  -0.012   0.000   0.012   0.058  -0.013   0.040  -0.004
  0.000  -0.014  -0.000   0.011  -0.048  -0.014  -0.012   0.074   0.015   0.000  -0.002  -0.000  -0.014   0.017  -0.036  -0.082
  0.001   0.016  -0.002   0.430  -0.014  -0.595  -0.459   0.015   0.655   0.012  -0.000  -0.017  -0.120  -0.005  -0.079  -0.003
 -0.000   0.005  -0.000   0.012  -0.000  -0.011  -0.012   0.000   0.012   0.000  -0.000  -0.000  -0.002   0.000  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.003   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.003
  0.000  -0.002   0.000  -0.011   0.000   0.016   0.012  -0.000  -0.017  -0.000   0.000   0.000   0.003   0.000   0.002  -0.000
  0.001   0.259  -0.000  -0.053   0.013   0.111   0.058  -0.014  -0.120  -0.002   0.000   0.003   1.912  -0.003  -0.053  -0.005
  0.000   0.005   0.000   0.012  -0.015   0.005  -0.013   0.017  -0.005   0.000  -0.001   0.000  -0.003   2.004  -0.000  -0.002
  0.000   0.163  -0.000  -0.036   0.033   0.073   0.040  -0.036  -0.079  -0.001   0.001   0.002  -0.053  -0.000   1.967  -0.005
 -0.000  -0.005   0.000   0.003   0.075   0.002  -0.004  -0.082  -0.003   0.000   0.003  -0.000  -0.005  -0.002  -0.005   1.998
 -0.000  -0.065   0.000   0.036  -0.008  -0.024  -0.039   0.009   0.026   0.002  -0.000  -0.000   0.022  -0.000   0.012  -0.000
  0.001  -0.019  -0.000   0.041  -0.001  -0.051  -0.045   0.001   0.055   0.001  -0.000  -0.001  -0.008   0.000   0.002   0.001
 -0.000   0.000  -0.000   0.001  -0.004  -0.001  -0.001   0.004   0.001   0.000  -0.000  -0.000   0.000  -0.012  -0.000   0.001
  0.001  -0.011  -0.000   0.023   0.000  -0.031  -0.025  -0.000   0.033   0.001   0.000  -0.001   0.002  -0.000  -0.007   0.001
 -0.000   0.003   0.000  -0.000   0.004   0.001   0.000  -0.005  -0.001   0.000   0.000   0.000   0.001   0.001   0.001  -0.010
 -0.000   0.007   0.000  -0.006   0.001   0.021   0.006  -0.001  -0.023  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000   0.006  -0.000  -0.007  -0.006   0.000   0.008   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.003  -0.000  -0.004  -0.003  -0.000   0.005   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.000  -0.019   0.001   0.031   0.017  -0.001  -0.026  -0.000   0.000   0.001  -0.006   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.001   0.007   0.001   0.001  -0.003  -0.001  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.002
  0.001  -0.001  -0.000   0.012  -0.000  -0.013  -0.009   0.000   0.011   0.000  -0.000  -0.000   0.000  -0.002   0.005   0.000
  0.000  -0.001   0.000  -0.000   0.005   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.002  -0.003   0.002
 -0.001   0.000   0.000  -0.013  -0.000   0.019   0.012  -0.000  -0.016  -0.000   0.000   0.000  -0.001  -0.000  -0.007  -0.001
  0.000   0.000  -0.000   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.005   0.000  -0.006
 -0.000   0.001   0.000  -0.016   0.000   0.005   0.011  -0.000  -0.005  -0.000   0.000   0.000  -0.004   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.002   0.000   0.004   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   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000   0.002   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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.003   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -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  -0.000
  0.000   0.638  -0.001   0.320  -0.015  -0.322  -0.348   0.016   0.351   0.010  -0.000  -0.010  -0.242  -0.007  -0.136  -0.009
 -0.000  -0.001   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.002   0.000   0.001   0.000
  0.000   0.320  -0.001   0.143  -0.003  -0.136  -0.157   0.004   0.155   0.004  -0.000  -0.004  -0.113  -0.003  -0.065  -0.004
 -0.000  -0.015   0.000  -0.003   0.007   0.005   0.004  -0.004  -0.005  -0.000   0.000   0.000  -0.002   0.044  -0.005  -0.037
 -0.001  -0.322   0.001  -0.136   0.005   0.151   0.155  -0.005  -0.170  -0.004   0.000   0.004   0.125   0.002   0.073   0.000
 -0.000  -0.348   0.001  -0.157   0.004   0.155   0.173  -0.005  -0.177  -0.005   0.000   0.005   0.123   0.003   0.070   0.005
  0.000   0.016  -0.000   0.004  -0.004  -0.005  -0.005   0.000   0.005   0.000   0.000  -0.000   0.002  -0.048   0.006   0.040
  0.001   0.351  -0.001   0.155  -0.005  -0.170  -0.177   0.005   0.191   0.005  -0.000  -0.006  -0.136  -0.002  -0.079  -0.000
  0.000   0.010  -0.000   0.004  -0.000  -0.004  -0.005   0.000   0.005   0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.002
 -0.000  -0.010   0.000  -0.004   0.000   0.004   0.005  -0.000  -0.006  -0.000   0.000   0.000   0.005   0.000   0.003   0.000
 -0.001  -0.242   0.002  -0.113  -0.002   0.125   0.123   0.002  -0.136  -0.004  -0.000   0.005   0.073   0.002   0.045   0.003
 -0.000  -0.007   0.000  -0.003   0.044   0.002   0.003  -0.048  -0.002  -0.000   0.002   0.000   0.002  -0.004   0.002   0.000
 -0.000  -0.136   0.001  -0.065  -0.005   0.073   0.070   0.006  -0.079  -0.002  -0.000   0.003   0.045   0.002   0.023   0.001
 -0.000  -0.009   0.000  -0.004  -0.037   0.000   0.005   0.040  -0.000  -0.000  -0.002   0.000   0.003   0.000   0.001  -0.003
  0.000   0.062  -0.000  -0.024  -0.001  -0.067   0.026   0.001   0.073  -0.001  -0.000  -0.003  -0.018  -0.000  -0.011  -0.001
 -0.001   0.018  -0.000   0.008  -0.000  -0.009  -0.008   0.000   0.009   0.000  -0.000  -0.000  -0.002  -0.000  -0.002  -0.000
 -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000  -0.004
 -0.000   0.010  -0.000   0.004   0.000  -0.005  -0.004   0.000   0.005   0.000  -0.000  -0.000  -0.003  -0.000   0.001  -0.000
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004  -0.000   0.006
  0.000  -0.006   0.000  -0.001   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.003   0.000   0.001   0.000
  0.001   0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.007   0.000  -0.003   0.000  -0.001   0.004  -0.000  -0.004  -0.000   0.000   0.000   0.009   0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000  -0.004
  0.001   0.003  -0.000  -0.001  -0.000  -0.001  -0.002   0.000   0.002   0.000  -0.000  -0.000  -0.003   0.000  -0.005  -0.000
  0.000  -0.000  -0.000   0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.000  -0.003
 -0.001  -0.005   0.000  -0.002   0.000   0.000   0.003  -0.000  -0.003  -0.000   0.000   0.000   0.004   0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.000   0.003
 -0.001  -0.002   0.000   0.004   0.000   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.006  -0.000   0.001   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.001   0.000   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      0.0049: real time      0.0049
    FORNL :  cpu time      0.3039: real time      0.3050
    STRESS:  cpu time      3.0066: real time      3.0150
    FORCOR:  cpu time      0.4622: real time      0.4633
    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   961.11572   961.11572   961.11572
  Ewald    -224.29862 -1811.23645 -1803.58149   946.17002  1066.91035   797.72643
  Hartree 22863.03670 21378.95963 21364.08253   949.82904   987.54966   715.52205
  E(xc)   -4581.01584 -4581.08176 -4580.38964     0.30634    -0.22383     0.24891
  Local  -37987.93978-34922.66667-34921.13911 -1904.45187 -2049.67964 -1511.44433
  n-local   424.01901   429.90677   417.69415    -1.64365     9.98732     2.38822
  augment  3759.51549  3760.78350  3762.92448     2.39986    -0.54647     0.41219
  Kinetic 14785.99070 14784.53177 14799.68328     7.42414   -14.00656    -4.86317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.42338     0.31252     0.38992     0.03388    -0.00917    -0.00970
  in kB       0.28482     0.21024     0.26231     0.02279    -0.00617    -0.00653
  external pressure =        0.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.65
      direct lattice vectors                 reciprocal lattice vectors
    13.703061421  0.063553267  0.033314648     0.072783035  0.041912337 -0.000422255
    -6.801010634 11.810758846  0.043348007    -0.000390534  0.084445364 -0.000458208
     0.039185090  0.079820139 14.677036156    -0.000164053 -0.000344540  0.068135959

  length of vectors
    13.703249293 13.629000301 14.677305510     0.083989240  0.084447511  0.068137027


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+04 0.596E+03 -.444E+03   0.106E+04 -.602E+03 0.444E+03   -.309E+01 0.630E+01 -.538E-01
   -.987E+02 0.194E+03 -.255E+03   0.101E+03 -.190E+03 0.255E+03   -.254E+01 -.479E+01 -.335E+00
   -.252E+03 0.178E+03 -.992E+02   0.257E+03 -.170E+03 0.101E+03   -.517E+01 -.818E+01 -.223E+01
   0.247E+03 -.164E+03 0.152E+03   -.253E+03 0.156E+03 -.154E+03   0.532E+01 0.815E+01 0.217E+01
   0.210E+03 -.144E+03 0.233E+03   -.213E+03 0.139E+03 -.234E+03   0.349E+01 0.572E+01 0.391E+00
   0.202E+03 -.162E+03 0.243E+03   -.205E+03 0.155E+03 -.241E+03   0.304E+01 0.759E+01 -.159E+01
   0.307E+03 -.893E+02 0.260E+03   -.310E+03 0.834E+02 -.257E+03   0.304E+01 0.592E+01 -.231E+01
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 -----------------------------------------------------------------------------------------------
   -.823E+01 0.367E+01 -.454E+01   0.853E-12 0.159E-11 0.753E-12   0.825E+01 -.395E+01 0.511E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.49923      6.55784      9.85440         0.000892     -0.011365     -0.006309
      1.55291      5.22927     11.35847        -0.002364     -0.012198     -0.000359
      8.42733      1.29540      6.44193         0.007302      0.014624      0.006981
     -1.49181     10.67717      8.28701        -0.004761     -0.008330     -0.008004
      5.38928      6.71457      3.33035         0.009845      0.012572      0.010453
     -2.99933      8.00591      8.17329         0.009254      0.006787     -0.009704
      3.74830      4.06918      3.39562         0.013388      0.012540     -0.009764
      3.19281      7.88897     11.30964         0.000526     -0.007086     -0.000453
      9.94068      3.95583      6.56825        -0.020744     -0.004261     -0.005142
     -3.63829     11.86998     13.18898        -0.001814     -0.002332     -0.005169
     -1.50500      2.76461     13.08927         0.000268      0.006679     -0.004014
      5.37975      9.18576     13.22074         0.004908      0.004780      0.011384
      8.44105      9.18893      1.64920        -0.006085      0.000744      0.006462
      1.56531      2.76909      1.50113        -0.001846     -0.006046     -0.002816
     10.57411      0.08420      1.54868         0.001684      0.001773      0.002200
     -1.49699      5.27817      8.21947         0.003690      0.001288      0.001868
      3.14921      7.86650      8.24924        -0.020372      0.002273      0.003139
      9.96459      3.91625      3.40878        -0.004204      0.001120     -0.005283
      5.28436      1.31923      3.42113         0.003369      0.008400      0.002897
      1.65612     10.63958     11.28905        -0.003304      0.013112     -0.004964
     -3.02699      8.03602     11.32128         0.003198      0.000758     -0.001145
      8.43491      6.68559      6.52344        -0.006318      0.000373     -0.001356
      3.79845      4.09999      6.44038         0.007158     -0.005315      0.003759
     -1.50250      2.69451      1.60525        -0.003291      0.008035      0.010461
     -1.42744     10.73393     11.41102         0.001406      0.001754      0.003978
     -1.46233      5.30408     11.42470        -0.009531     -0.002431      0.002731
      5.36177      1.31657      6.51555        -0.005142      0.007575     -0.000816
      5.38271      9.16027      1.66776         0.005817      0.025836      0.001981
      5.39398      6.80218      6.42465         0.003134     -0.007990      0.007766
     -3.68542     11.80285      1.58013        -0.014746     -0.014712      0.008003
      1.54072      5.16836      8.26986         0.011194      0.001062     -0.005204
      1.57711     10.66298      8.21492        -0.003846      0.021402      0.001643
      8.36596      1.22356      3.31327        -0.022038      0.004099     -0.007839
      8.43956      9.25854     13.12850         0.005554     -0.020005      0.002099
      8.40985      6.65118      3.30332         0.011013     -0.005865      0.010096
     10.63074      0.14931     13.15242         0.013397     -0.006250     -0.006097
      1.55312      2.79194     13.04671         0.006551     -0.010925      0.013268
     11.71773      1.32935      1.93101        -0.004927     -0.010835      0.005598
     -1.87610      9.32499     11.71887         0.001697      0.003033     -0.003810
      0.03527      5.50395     11.88770         0.006425     -0.003422      0.004980
     -1.80051      6.95018      8.00995         0.002877      0.003269      0.006336
      1.92390      6.63484      8.10398        -0.004624      0.001909      0.008645
      6.86194      1.54696      6.86332         0.003449     -0.001491      0.002775
      4.90910     10.88093     13.17562         0.006791      0.004988      0.016774
      6.78793      9.49514      2.14901         0.003398     -0.002464      0.002637
     -4.78575     10.62673     12.80863         0.005157      0.019834     -0.010050
      8.81994      2.62784      2.99045         0.004471      0.001179     -0.006371
      5.02112      5.34241      6.61610         0.000148      0.003723      0.003331
      4.92919      2.97191      3.36694         0.003140      0.000040      0.003167
      2.01853      8.98149     11.24780         0.000632     -0.017093     -0.010795
      0.07892     10.41672      7.87346        -0.002900      0.002716     -0.003550
      8.74557      5.01493      6.73708         0.006832     -0.012172     -0.002489
      0.14439      2.45951     12.57145        -0.009399      0.002595     -0.005653
      2.04602      1.07932      1.55550        -0.008168      0.003851     -0.007953
      6.91819      6.46462      2.81855        -0.013720      0.002022     -0.003710
     11.32580      3.77693      2.34286         0.003138     -0.001144     -0.003603
     -2.28777     11.77560     12.09415        -0.003231      0.001884      0.000429
     -2.05351      4.17944     12.25585         0.002665     -0.004607      0.005915
     11.16733      4.20812      7.54235         0.012111      0.006923      0.008705
      4.33941      7.74326      6.99145        -0.002461     -0.001652      0.005504
      4.84896      0.26183      7.52515         0.001685      0.000793     -0.000392
      4.30097      8.18106     12.40082        -0.018016      0.001696     -0.005113
      4.80348      8.02918      2.56191        -0.004557     -0.008377      0.011289
      4.26465      0.30200      2.47766         0.002281      0.005445      0.001417
     -4.21612      7.75338      7.18598         0.005589     -0.001061     -0.001229
      2.12919      3.92324     12.14394         0.005931      0.011125     -0.008963
      2.61871      3.80077      2.31119         0.004604     -0.002829     -0.001101
      2.68219     11.62021     12.26052         0.007655     -0.011873      0.000144
      9.00835      7.78513      2.48697        -0.000507      0.006644     -0.009075
      2.08774     11.69828      7.18637        -0.004422     -0.003571     -0.001564
      2.57651      4.24313      7.66912        -0.005450      0.006479      0.004942
     -4.37561      8.18172     12.40016        -0.004857      0.004845      0.004120
      9.22957      0.17178      2.64773         0.009132     -0.010026     -0.003849
     -0.07108      2.83368      2.08909         0.005240     -0.000942      0.002630
      0.01736     10.94756     11.79661         0.001112      0.001704      0.002265
     -2.17592      6.58567     11.76364         0.002191      0.003021     -0.004287
      0.16744      4.91116      7.71486        -0.010508     -0.003929     -0.001773
      2.33465      9.39456      7.97133         0.007244     -0.012953      0.000026
      4.61289      2.58085      6.78503        -0.003016      0.003378     -0.006712
      7.01226      9.11380     12.62737        -0.010809     -0.002789     -0.006662
      4.46555     10.34109      1.87061         0.009697     -0.014847     -0.012900
      2.46848      1.61027     12.84074        -0.005053      0.004701      0.004745
      9.12513      5.37143      2.95557        -0.006771      0.003855      0.003345
      6.76434      7.10141      6.96973        -0.000422      0.003141      0.002574
      6.92604      0.99554      2.92525         0.012926      0.001463     -0.002586
     -2.37564      9.50063      7.76544         0.003867      0.006781      0.005171
      2.48941      6.45446     11.66683         0.008414      0.010121     -0.000282
      4.45663      5.50118      2.99232        -0.013184     -0.019197     -0.004491
     11.23069      1.46802     12.68036         0.001198     -0.003567     -0.004007
     -4.30256     10.48972      2.04343         0.006000      0.007793     -0.000990
      9.32080      2.46008      6.97320        -0.005102     -0.009840     -0.001222
     -1.58457      2.96184      0.10482         0.000873     -0.007170     -0.008710
     -1.56422     11.00251      9.87078         0.004119      0.005288     -0.006748
     -1.46099      4.94957      9.96519         0.003851     -0.005010     -0.000953
      3.87084      7.78387      9.82047         0.004657     -0.012511      0.021969
      5.23024      0.76533      5.11807         0.005710     -0.004988     -0.008941
      5.37952      8.65677      0.24245         0.009853     -0.013453     -0.010432
     -3.13043     11.65225      0.15590         0.001663     -0.008445     -0.014919
     10.40357      3.82227      5.03533         0.000795     -0.006520     -0.000322
      5.40934      7.12859      4.89350        -0.005925      0.002171     -0.008387
     -3.47444      8.14181      9.69899        -0.005912      0.003648      0.013108
      1.52000      4.81731      9.79506        -0.001791     -0.005334      0.010671
      3.14047      4.18429      4.87801        -0.003445      0.007151      0.004918
     10.07681      0.30331     14.57595        -0.003990      0.011004      0.013485
      8.50602      8.99103     14.63015        -0.002488      0.009124     -0.007575
      8.49996      0.97909      4.85749        -0.004525      0.004025      0.005606
      1.70977     11.23378      9.60487        -0.005786      0.002797      0.004120
      1.55741      3.29468     14.47189        -0.004183      0.003155     -0.005688
      8.40483      6.98796      4.76648        -0.002212      0.002323     -0.010217
 -----------------------------------------------------------------------------------
    total drift:                                0.016819     -0.271836      0.562090


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.96648950 eV

  energy  without entropy=    -1008.96648950  energy(sigma->0) =    -1008.96648950
 
 d Force = 0.2099154E-03[-0.188E-04, 0.439E-03]  d Energy =-0.3855038E-04 0.248E-03
 d Force = 0.1203130E+01[ 0.120E+01, 0.120E+01]  d Ewald  = 0.9901265E+00 0.213E+00


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


    POTLOK:  cpu time      2.4302: real time      2.4371


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


 stress matrix after NEB project (eV)
      0.42338      0.03695     -0.00970
      0.03388      0.31252     -0.01228
     -0.00890     -0.00917      0.38992
  FORCES: max atom, RMS     0.026557    0.012922
  FORCE total and by dimension    0.134906    0.025836
  Stress total and by dimension    0.657172    0.423380


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time     75.2283: real time     75.4861
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56470. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6969. kBytes
   fftplans  :       1698. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10383. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2454.187
                            User time (sec):     2425.837
                          System time (sec):       28.349
                         Elapsed time (sec):     2463.521
  
                   Maximum memory used (kb):      365056.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2645469
                          Major page faults:            0
                 Voluntary context switches:        26503
