 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.10.31  12:24:41
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


 INCAR:
   ISTART = 1
   ICHARG = 0
   SYSTEM = template_dft_relaxation
   PREC = Normal
   ALGO = All
   METAGGA = R2SCAN
   LUSE_VDW = .TRUE.
   BPARAM = 11.95
   CPARAM = 0.0093
   LASPH = .TRUE.
   SYMPREC = 1e-7
   ENCUT = 600
   NELM = 200
   NELMDL = 5
   EDIFF = 1e-5
   TIME = 0.0001
   LDAU = True
   LDAUTYPE = 2
   LDAUL = 2 -1 -1 -1 -1
   LDAUU = 0.0 0.0 0.0 0.0 0.0
   LDAUJ = 0.0 0.0 0.0 0.0 0.0
   LMAXMIX = 4
   EDIFFG = -0.03
   NSW = 15
   IBRION = 2
   ISIF = 3
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   NCORE = 40
   LREAL = AUTO
   LWAVE = .TRUE.

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

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

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

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

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

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

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

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

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

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

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

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

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

 METAGGA = R2SCAN                                      LMAXTAU =  6    LMIXTAU =  F

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

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

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


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


 ion  position               nearest neighbor table
   1  0.454  0.563  0.268-
   2  0.327  0.438  0.775-  87 1.57 102 1.62  40 1.63  66 1.63   8 3.10
   3  0.664  0.102  0.438-  91 1.56 106 1.62  70 1.64  43 1.64   9 3.06
   4  0.336  0.897  0.561-  86 1.56  93 1.62  61 1.64  51 1.64   6 3.07
   5  0.674  0.563  0.228-  88 1.58 100 1.61  63 1.63  55 1.63   7 3.06
   6  0.114  0.673  0.555-  65 1.59 101 1.60  41 1.61  86 1.67   4 3.07
   7  0.448  0.343  0.229-  67 1.59  49 1.61 103 1.61  88 1.66   5 3.06
   8  0.557  0.659  0.772-  62 1.59  95 1.61  50 1.61  87 1.65   2 3.10
   9  0.885  0.326  0.447-  59 1.59  99 1.61  52 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  0.892-  92 1.72  89 1.72  58 1.73  53 1.75
  12  0.770  0.767  0.901-  62 1.69  80 1.75  44 1.76  97 1.77
  13  0.003  0.776  0.109- 105 1.72  90 1.72  69 1.73  45 1.75
  14  0.230  0.232  0.103-  67 1.69  74 1.74  54 1.76 108 1.77
  15  0.774  0.003  0.105-  81 1.72 104 1.74  38 1.74  73 1.74
  16  0.108  0.442  0.559-  59 1.70  41 1.71  94 1.77  77 1.77
  17  0.555  0.658  0.562-  95 1.70  60 1.75  42 1.75  78 1.76
  18  0.889  0.326  0.230-  99 1.69  56 1.73  83 1.74  47 1.77
  19  0.444  0.112  0.230-  49 1.70  64 1.72  85 1.74  96 1.78
  20  0.561  0.892  0.768-  50 1.69  68 1.72  75 1.75 107 1.78
  21  0.112  0.675  0.770- 101 1.69  72 1.74  76 1.74  39 1.77
  22  0.891  0.557  0.442-  65 1.69  52 1.71 109 1.77  84 1.78
  23  0.446  0.342  0.442- 103 1.71  71 1.74  48 1.75  79 1.76
  24  0.004  0.228  0.110-  56 1.52  74 1.52  92 1.53  38 1.54
  25  0.342  0.902  0.775-  75 1.51  39 1.51  57 1.52  93 1.57
  26  0.111  0.443  0.778-  94 1.50  76 1.51  58 1.52  40 1.58
  27  0.443  0.106  0.443-  79 1.50  96 1.51  61 1.55  43 1.56
  28  0.780  0.775  0.113-  81 1.51  97 1.51  45 1.52  63 1.56
  29  0.675  0.566  0.444-  84 1.50  60 1.52  48 1.52 100 1.57
  30  0.228  1.000  0.105-  64 1.52  90 1.52  54 1.53  98 1.54
  31  0.325  0.432  0.561-  77 1.50  71 1.52  42 1.52 102 1.57
  32  0.557  0.893  0.556-  78 1.50 107 1.51  70 1.55  51 1.56
  33  0.660  0.099  0.224-  85 1.51  73 1.51  47 1.51 106 1.57
  34  0.997  0.773  0.891-  80 1.52  72 1.52 105 1.53  46 1.54
  35  0.889  0.556  0.222- 109 1.50  83 1.51  69 1.52  55 1.58
  36  0.774  0.003  0.895-  68 1.52  89 1.52  44 1.53 104 1.54
  37  0.224  0.229  0.889-  82 1.51 108 1.51  53 1.52  66 1.56
  38  0.909  0.107  0.130-  24 1.54  15 1.74
  39  0.249  0.783  0.797-  25 1.51  21 1.77
  40  0.227  0.459  0.810-  26 1.58   2 1.63
  41  0.155  0.583  0.543-   6 1.61  16 1.71
  42  0.416  0.553  0.542-  31 1.52  17 1.75
  43  0.562  0.126  0.466-  27 1.56   3 1.64
  44  0.805  0.909  0.894-  36 1.53  12 1.76
  45  0.900  0.809  0.140-  28 1.52  13 1.75
  46  0.092  0.893  0.870-  34 1.54  10 1.73
  47  0.752  0.218  0.202-  33 1.51  18 1.77
  48  0.584  0.446  0.467-  29 1.52  23 1.75
  49  0.491  0.253  0.227-   7 1.61  19 1.70
  50  0.519  0.753  0.775-   8 1.61  20 1.69
  51  0.438  0.873  0.533-  32 1.56   4 1.64
  52  0.844  0.416  0.460-   9 1.61  22 1.71
  53  0.108  0.201  0.859-  37 1.52  11 1.75
  54  0.192  0.089  0.106-  30 1.53  14 1.76
  55  0.771  0.537  0.192-  35 1.58   5 1.63
  56  0.983  0.313  0.159-  24 1.52  18 1.73
  57  0.322  0.990  0.820-  25 1.52  10 1.74
  58  0.020  0.347  0.834-  26 1.52  11 1.73
  59  0.985  0.345  0.512-   9 1.59  16 1.70
  60  0.644  0.651  0.480-  29 1.52  17 1.75
  61  0.361  0.015  0.511-  27 1.55   4 1.64
  62  0.651  0.680  0.844-   8 1.59  12 1.69
  63  0.698  0.682  0.182-  28 1.56   5 1.63
  64  0.326  0.030  0.167-  30 1.52  19 1.72
  65  0.015  0.654  0.488-   6 1.59  22 1.69
  66  0.312  0.324  0.825-  37 1.56   2 1.63
  67  0.349  0.315  0.160-   7 1.59  14 1.69
  68  0.679  0.978  0.831-  36 1.52  20 1.72
  69  0.978  0.655  0.167-  35 1.52  13 1.73
  70  0.638  0.983  0.487-  32 1.55   3 1.64
  71  0.355  0.347  0.522-  31 1.52  23 1.74
  72  0.017  0.687  0.842-  34 1.52  21 1.74
  73  0.679  0.011  0.179-  33 1.51  15 1.74
  74  0.114  0.239  0.143-  24 1.52  14 1.74
  75  0.455  0.920  0.801-  25 1.51  20 1.75
  76  0.112  0.551  0.802-  26 1.51  21 1.74
  77  0.214  0.411  0.525-  31 1.50  16 1.77
  78  0.559  0.787  0.538-  32 1.50  17 1.76
  79  0.441  0.212  0.462-  27 1.50  23 1.76
  80  0.887  0.762  0.861-  34 1.52  12 1.75
  81  0.759  0.872  0.126-  28 1.51  15 1.72
  82  0.241  0.129  0.874-  37 1.51  10 1.73
  83  0.891  0.450  0.197-  35 1.51  18 1.74
  84  0.787  0.589  0.478-  29 1.50  22 1.78
  85  0.547  0.081  0.197-  33 1.51  19 1.74
  86  0.222  0.799  0.526-   4 1.56   6 1.67
  87  0.445  0.538  0.801-   2 1.57   8 1.65
  88  0.555  0.466  0.195-   5 1.58   7 1.66
  89  0.875  0.113  0.863-  36 1.52  11 1.72
  90  0.131  0.888  0.139-  30 1.52  13 1.72
  91  0.778  0.200  0.474-   3 1.56   9 1.67
  92  0.010  0.253  0.007-  24 1.53  11 1.72
  93  0.343  0.925  0.669-  25 1.57   4 1.62
  94  0.097  0.415  0.678-  26 1.50  16 1.77
  95  0.593  0.647  0.670-   8 1.61  17 1.70
  96  0.413  0.064  0.346-  27 1.51  19 1.78
  97  0.753  0.728  0.018-  28 1.51  12 1.77
  98  0.261  0.987  0.007-  30 1.54  10 1.74
  99  0.914  0.317  0.341-   9 1.61  18 1.69
 100  0.684  0.581  0.337-  29 1.57   5 1.61
 101  0.085  0.683  0.659-   6 1.60  21 1.69
 102  0.313  0.409  0.666-  31 1.57   2 1.62
 103  0.416  0.359  0.332-   7 1.61  23 1.71
 104  0.740  0.015  0.992-  36 1.54  15 1.74
 105  0.995  0.749  0.994-  34 1.53  13 1.72
 106  0.658  0.077  0.330-  33 1.57   3 1.62
 107  0.589  0.939  0.652-  32 1.51  20 1.78
 108  0.248  0.271  0.986-  37 1.51  14 1.77
 109  0.902  0.582  0.323-  35 1.50  22 1.77
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.7550814283
 B/A-ratio  =     1.0013584224
 C/A-ratio  =     1.0621797600
 COS(alpha) =     0.0040748033
 COS(beta)  =     0.0121369217
 COS(gamma) =     0.5075896621
  
  Lattice vectors:
  
 A1 = (  -6.9325847441, -11.8800301518,  -0.0801090402)
 A2 = ( -13.7736236371,  -0.0571275641,  -0.0259958879)
 A3 = (  -0.0315939607,  -0.0883577058, -14.6100677515)


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 :    2384.7836

  direct lattice vectors                    reciprocal lattice vectors
    13.773623637  0.057127564  0.025995888     0.072429477  0.041911456 -0.000410096
    -6.841038893 11.822902588  0.054113152    -0.000349021  0.084381978 -0.000509564
     0.031593961  0.088357706 14.610067751    -0.000127582 -0.000387110  0.068448569

  length of vectors
    13.773766640 13.659566866 14.610369091     0.083682540  0.084384238  0.068449783

  position of ions in fractional coordinates (direct lattice)
     0.453625139  0.562934732  0.268332338
     0.327095091  0.437757074  0.774652931
     0.664209852  0.102483099  0.438397098
     0.335869500  0.896692734  0.561165747
     0.673588035  0.562721086  0.227945821
     0.113640437  0.673215426  0.554507901
     0.448354186  0.343013308  0.228785157
     0.556858493  0.658603933  0.772072063
     0.885352431  0.325990067  0.446681644
     0.226966848  0.997780055  0.894773419
     0.000976384  0.227995555  0.891760664
     0.769828693  0.766701033  0.900764744
     0.003129695  0.775901595  0.109117548
     0.229510244  0.232459859  0.102982790
     0.773520269  0.002855316  0.104701261
     0.108194601  0.441903286  0.558577506
     0.554782952  0.658376423  0.561581394
     0.888586917  0.325811120  0.229573558
     0.443610728  0.112002835  0.230491992
     0.561385466  0.892233072  0.768133174
     0.111998051  0.674840692  0.770481580
     0.891411197  0.556753102  0.442402669
     0.446311042  0.342186454  0.442010059
     0.004083147  0.227756080  0.109840527
     0.341527527  0.901825342  0.774835467
     0.110616950  0.443489701  0.778160969
     0.443382063  0.106379153  0.442784700
     0.780403342  0.774770905  0.113416118
     0.674606434  0.565880479  0.443944677
     0.227810441  0.999672626  0.104900308
     0.324695800  0.431700038  0.560614643
     0.556872323  0.893401291  0.556492363
     0.660036208  0.099168336  0.224263565
     0.997203383  0.772729070  0.891175278
     0.889289614  0.556083250  0.222304814
     0.774235142  0.002551004  0.894888355
     0.224155950  0.228702166  0.888838355
     0.909093424  0.106902591  0.129704345
     0.249327924  0.782997976  0.796957908
     0.226677468  0.458868245  0.810257514
     0.155038265  0.582881358  0.542555452
     0.416482021  0.552641745  0.541653058
     0.561846837  0.125802956  0.466346369
     0.804870162  0.909380743  0.894280980
     0.899565122  0.808569630  0.140154710
     0.091825410  0.893387851  0.869661630
     0.751757789  0.218131151  0.201737279
     0.583911635  0.445566680  0.467352504
     0.491366152  0.253084088  0.226835886
     0.518747930  0.752783560  0.774537811
     0.438153503  0.873437322  0.533402351
     0.843546547  0.415779987  0.460217773
     0.107501703  0.200515357  0.858573380
     0.192156386  0.089060837  0.105864785
     0.771280765  0.537209807  0.192259659
     0.982849436  0.312981491  0.158897090
     0.322030973  0.990043005  0.820434893
     0.019535432  0.347419155  0.834356762
     0.985076093  0.345411932  0.511959067
     0.644210010  0.651369960  0.479617379
     0.361419156  0.014852360  0.510710090
     0.651392635  0.680262870  0.844280411
     0.698358157  0.681785052  0.181765660
     0.326306413  0.029947595  0.167277929
     0.014941148  0.653628733  0.487895248
     0.311610173  0.323515929  0.824836110
     0.348886282  0.315231647  0.160285263
     0.678569688  0.978367021  0.830964693
     0.978376817  0.654516847  0.166973228
     0.637653603  0.983041260  0.486592921
     0.354669451  0.346953667  0.521933004
     0.017444861  0.686971814  0.841783741
     0.679371327  0.010725000  0.179493301
     0.113593926  0.238892619  0.142731456
     0.455009199  0.919745707  0.800950419
     0.111882125  0.551406166  0.801538472
     0.213829588  0.410834729  0.525055430
     0.558907070  0.786654386  0.538210908
     0.440659777  0.212424619  0.462450043
     0.886880119  0.761589077  0.860884446
     0.759221256  0.872070701  0.126431174
     0.241219935  0.128917849  0.874143153
     0.891326405  0.450166007  0.196752672
     0.786789388  0.588583643  0.477679026
     0.546685044  0.080832146  0.196918533
     0.222162547  0.798791803  0.526203101
     0.444936663  0.538300152  0.801135219
     0.555254918  0.465951946  0.195318848
     0.874886160  0.112977767  0.862508474
     0.131212289  0.887532114  0.139169718
     0.777728395  0.199756728  0.474442777
     0.009898830  0.252504362  0.007321916
     0.343296212  0.924581706  0.669187632
     0.097413597  0.415265793  0.678296625
     0.593041797  0.647318280  0.669627979
     0.412778786  0.063742980  0.346420496
     0.753331889  0.727544656  0.017741292
     0.261229013  0.986703877  0.007201168
     0.913764953  0.317323260  0.341342781
     0.683845833  0.581100906  0.337138220
     0.084549321  0.683447997  0.659207352
     0.313004182  0.409386255  0.666482054
     0.416268138  0.358959191  0.331815473
     0.740172819  0.015490360  0.992369914
     0.994588877  0.749411173  0.993744276
     0.657659489  0.077472588  0.329912970
     0.589281857  0.939143622  0.651724011
     0.247812737  0.271422742  0.986006771
     0.902441594  0.582093576  0.322591819

  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)
     0.072429477  0.041911456 -0.000410096     1.000000000  0.000000000 -0.000000000
    -0.000349021  0.084381978 -0.000509564    -0.000000000  1.000000000  0.000000000
    -0.000127582 -0.000387110  0.068448569     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.083682540  0.084384238  0.068449783

  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 =   2769   max aug-charges    IRDMAX=  10017
   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  10.14, 10.22, 10.24 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.28, 20.45, 20.48 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.  27.51 27.28 29.18*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1153.8 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =     15    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     15    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.434E-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.               =      21.88       147.65
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.123595  2.123288 17.176902  1.262467
  Thomas-Fermi vector in A             =   2.260262
 
 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 :     2384.78
      direct lattice vectors                 reciprocal lattice vectors
    13.773623637  0.057127564  0.025995888     0.072429477  0.041911456 -0.000410096
    -6.841038893 11.822902588  0.054113152    -0.000349021  0.084381978 -0.000509564
     0.031593961  0.088357706 14.610067751    -0.000127582 -0.000387110  0.068448569

  length of vectors
    13.773766640 13.659566866 14.610369091     0.083682540  0.084384238  0.068449783


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2383.74
      direct lattice vectors                 reciprocal lattice vectors
    13.770117255  0.056559564  0.029433843     0.072449705  0.041933291 -0.000430109
    -6.839668071 11.817693561  0.053124064    -0.000345654  0.084421138 -0.000513865
     0.035189298  0.089099455 14.614175183    -0.000144662 -0.000391336  0.068429449

  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) 
   0.45362514  0.56293473  0.26833234
   0.32709509  0.43775707  0.77465293
   0.66420985  0.10248310  0.43839710
   0.33586950  0.89669273  0.56116575
   0.67358804  0.56272109  0.22794582
   0.11364044  0.67321543  0.55450790
   0.44835419  0.34301331  0.22878516
   0.55685849  0.65860393  0.77207206
   0.88535243  0.32599007  0.44668164
   0.22696685  0.99778006  0.89477342
   0.00097638  0.22799555  0.89176066
   0.76982869  0.76670103  0.90076474
   0.00312969  0.77590160  0.10911755
   0.22951024  0.23245986  0.10298279
   0.77352027  0.00285532  0.10470126
   0.10819460  0.44190329  0.55857751
   0.55478295  0.65837642  0.56158139
   0.88858692  0.32581112  0.22957356
   0.44361073  0.11200283  0.23049199
   0.56138547  0.89223307  0.76813317
   0.11199805  0.67484069  0.77048158
   0.89141120  0.55675310  0.44240267
   0.44631104  0.34218645  0.44201006
   0.00408315  0.22775608  0.10984053
   0.34152753  0.90182534  0.77483547
   0.11061695  0.44348970  0.77816097
   0.44338206  0.10637915  0.44278470
   0.78040334  0.77477091  0.11341612
   0.67460643  0.56588048  0.44394468
   0.22781044  0.99967263  0.10490031
   0.32469580  0.43170004  0.56061464
   0.55687232  0.89340129  0.55649236
   0.66003621  0.09916834  0.22426357
   0.99720338  0.77272907  0.89117528
   0.88928961  0.55608325  0.22230481
   0.77423514  0.00255100  0.89488836
   0.22415595  0.22870217  0.88883836
   0.90909342  0.10690259  0.12970435
   0.24932792  0.78299798  0.79695791
   0.22667747  0.45886825  0.81025751
   0.15503826  0.58288136  0.54255545
   0.41648202  0.55264174  0.54165306
   0.56184684  0.12580296  0.46634637
   0.80487016  0.90938074  0.89428098
   0.89956512  0.80856963  0.14015471
   0.09182541  0.89338785  0.86966163
   0.75175779  0.21813115  0.20173728
   0.58391164  0.44556668  0.46735250
   0.49136615  0.25308409  0.22683589
   0.51874793  0.75278356  0.77453781
   0.43815350  0.87343732  0.53340235
   0.84354655  0.41577999  0.46021777
   0.10750170  0.20051536  0.85857338
   0.19215639  0.08906084  0.10586479
   0.77128077  0.53720981  0.19225966
   0.98284944  0.31298149  0.15889709
   0.32203097  0.99004300  0.82043489
   0.01953543  0.34741915  0.83435676
   0.98507609  0.34541193  0.51195907
   0.64421001  0.65136996  0.47961738
   0.36141916  0.01485236  0.51071009
   0.65139263  0.68026287  0.84428041
   0.69835816  0.68178505  0.18176566
   0.32630641  0.02994760  0.16727793
   0.01494115  0.65362873  0.48789525
   0.31161017  0.32351593  0.82483611
   0.34888628  0.31523165  0.16028526
   0.67856969  0.97836702  0.83096469
   0.97837682  0.65451685  0.16697323
   0.63765360  0.98304126  0.48659292
   0.35466945  0.34695367  0.52193300
   0.01744486  0.68697181  0.84178374
   0.67937133  0.01072500  0.17949330
   0.11359393  0.23889262  0.14273146
   0.45500920  0.91974571  0.80095042
   0.11188213  0.55140617  0.80153847
   0.21382959  0.41083473  0.52505543
   0.55890707  0.78665439  0.53821091
   0.44065978  0.21242462  0.46245004
   0.88688012  0.76158908  0.86088445
   0.75922126  0.87207070  0.12643117
   0.24121993  0.12891785  0.87414315
   0.89132641  0.45016601  0.19675267
   0.78678939  0.58858364  0.47767903
   0.54668504  0.08083215  0.19691853
   0.22216255  0.79879180  0.52620310
   0.44493666  0.53830015  0.80113522
   0.55525492  0.46595195  0.19531885
   0.87488616  0.11297777  0.86250847
   0.13121229  0.88753211  0.13916972
   0.77772840  0.19975673  0.47444278
   0.00989883  0.25250436  0.00732192
   0.34329621  0.92458171  0.66918763
   0.09741360  0.41526579  0.67829662
   0.59304180  0.64731828  0.66962798
   0.41277879  0.06374298  0.34642050
   0.75333189  0.72754466  0.01774129
   0.26122901  0.98670388  0.00720117
   0.91376495  0.31732326  0.34134278
   0.68384583  0.58110091  0.33713822
   0.08454932  0.68344800  0.65920735
   0.31300418  0.40938626  0.66648205
   0.41626814  0.35895919  0.33181547
   0.74017282  0.01549036  0.99236991
   0.99458888  0.74941117  0.99374428
   0.65765949  0.07747259  0.32991297
   0.58928186  0.93914362  0.65172401
   0.24781274  0.27142274  0.98600677
   0.90244159  0.58209358  0.32259182
 
 position of ions in cartesian coordinates  (Angst):
   2.40548122  6.70514623  3.96260820
   1.53504586  5.26269194 11.34992335
   8.46133635  1.28832815  6.42782371
  -1.49044033 10.67028157  8.25592369
   5.43535296  6.71161780  3.37826502
  -3.02273321  8.01484745  8.14078200
   3.83612266  4.10124124  3.37278354
   3.18881700  7.88664062 11.33014031
   9.97851288  3.94419460  6.56670496
  -3.67142678 11.88868259 13.13259350
  -1.51810387  2.77441894 13.04104666
   5.38675782  9.18819957 13.22173492
  -5.26141830  9.18322915  1.63628261
   1.57417441  2.77056095  1.52313100
  10.63795166  0.08719862  1.54995537
  -1.51519818  5.28011503  8.18758060
   3.15513544  7.86523376  8.25479112
  10.01742836  3.92308054  3.39481551
   5.35119362  1.36990675  3.38509650
   1.65277934 10.64872577 11.28535298
  -3.04964986  8.05305193 11.29621733
   8.48316996  6.67245152  6.51683366
   3.82037432  4.11018877  6.48791595
  -1.49837818  2.70267647  1.61720829
  -1.44087050 10.75016648 11.37807759
  -1.48574887  5.31841133 11.39585869
   5.39322306  1.32216315  6.48639709
   5.45232729  9.21464467  1.71922973
   5.43459073  6.76811434  6.53422037
  -3.69770982 11.84131508  1.59261818
   1.53667303  5.17203121  8.22241932
   1.57593862 10.64357958  8.19321228
   8.41976124  1.22997925  3.29903042
   8.47699022  9.27161052 13.08786919
   8.45157679  6.64496339  3.30109768
  10.67484501  0.15346072 13.09464447
   1.55096120  2.79526463 13.00419152
  11.79428377  1.32729359  1.92440680
  -1.89719157  9.34196966 11.69246102
   0.00863386  5.50969659 11.86864066
  -1.83493385  6.94814543  7.96234382
   1.97293590  6.60548134  7.95431989
   6.89277769  1.56065833  6.83476535
   4.89312353 10.87651683 13.13563847
   6.86324318  9.62341368  2.11480906
  -4.81945634 10.64452461 12.75654646
   8.86855884  2.63971448  2.97874169
   5.00920563  5.34254310  6.86734207
   5.04370100  3.04030176  3.34055634
   2.01968785  8.99815789 11.37027069
   0.07659505 10.39872523  7.85169912
   8.78886570  5.00457982  6.76824075
   0.13608037  2.45267642 12.55746038
   2.04076578  1.07328900  1.55650632
   6.95433204  6.41242823  2.85804688
  11.40129986  3.77053726  2.36398372
  -2.31146849 11.79607059 12.04855521
  -2.08127362  4.18234069 12.20931661
  11.22126571  4.18528215  7.52405591
   4.43221201  7.78026362  7.05923689
   4.89258121  0.24137018  7.47170814
   4.34500640  8.15449280 12.38873870
   4.96054706  8.11663415  2.71065659
   4.29483403  0.38748889  2.45404506
  -4.25029130  7.77175169  7.16394095
   2.10487603  3.91557947 12.07651849
   2.65398043  3.76104651  2.36790634
   2.67957012 11.67932515 12.21103301
   9.00349420  7.80893458  2.50034192
   2.07315065 11.70182288  7.17892737
   2.52804993  4.16837761  7.65347125
  -4.43272666  8.19737551 12.33614519
   9.28970572  0.18147107  2.64065051
  -0.06516427  2.84350494  2.10119645
   0.00041450 10.97082760 11.76353859
  -2.20584497  6.59643505 11.74327819
   0.15126049  4.91586723  7.69888566
   2.33364660  9.38002225  7.92039547
   4.63088746  2.57751042  6.77937676
   7.03269122  9.13092455 12.64184731
   4.49535272 10.36495058  1.91409515
   2.46815822  1.61520076 12.78453757
   9.20340748  5.39057277  2.92210060
   6.82550909  7.04592106  7.03122633
   6.98307963  1.00430064  2.89557876
  -2.38795764  9.50322338  7.73686341
   2.47116890  6.46047488 11.74533546
   4.46644778  5.55788275  2.89327008
  11.30471745  1.46191452 12.63016427
  -4.25997610 10.51299829  2.08471715
   9.36058419  2.44805474  6.96266832
  -1.59081807  2.98654691  0.12089483
  -1.57552429 11.00997900  9.83583297
  -1.47768114  4.97514476  9.93496333
   3.76116119  7.74622679  9.83375523
   5.26033623  0.80781701  5.07540680
   5.39950914  8.64629319  0.31815474
  -3.15178198 11.68126348  0.16539409
  10.42581816  3.83404343  5.02796665
   5.45435277  6.93915461  4.97483461
  -3.49011683  8.14341523  9.67024554
   1.53163132  4.91690381  9.76763796
   3.28835025  4.29703838  4.87809222
  10.12024458  0.31310882 14.51867136
   8.60373820  9.00483870 14.58507943
   8.53878455  0.98267170  4.84133958
   1.71241901 11.19465264  9.58787088
   1.58761769  3.31028287 14.42675538
   8.45795803  6.96209341  4.76804701
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   79587

 maximum and minimum number of plane-waves per node :      1993     1986

 maximum number of plane-waves:     79587
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   29
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -29


 real space projection operators:
  total allocation   :      45165.20 KBytes
  max/ min on nodes  :       1615.72        995.80


 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    56561. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7060. kBytes
   fftplans  :       1698. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10383. kBytes
 
     INWAV:  cpu time      2.9846: real time      2.9987
 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          402
 Maximum index for augmentation-charges          499 (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      0.0036


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




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


    POTLOK:  cpu time      0.5333: real time      0.5352
    SETDIJ:  cpu time      1.7367: real time      1.7409
    TRIAL :  cpu time      2.9600: real time      2.9719
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      5.2388: real time      5.2572

 eigenvalue-minimisations  :  2730
 total energy-change (2. order) :-0.1008667E+04  (-0.4496404E-02)
 number of electron     770.9999923 magnetization      -1.0000000
 augmentation part      164.3676526 magnetization       0.0530591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       959.85149743
  Ewald energy   TEWEN  =     -4136.85394809
  -Hartree energ DENC   =    -65315.85923749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29544750
  PAW double counting   =     84457.21594477   -91890.46840262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.12549502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.66735193 eV

  energy without entropy =    -1008.66735193  energy(sigma->0) =    -1008.66735193


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




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


    TRIAL :  cpu time      3.2748: real time      3.2831
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2771: real time      3.2854

 eigenvalue-minimisations  :  3340
 total energy-change (2. order) :-0.1636803E-03  (-0.1636804E-03)
 number of electron     770.9999923 magnetization      -1.0000000
 augmentation part      164.3676526 magnetization       0.0530591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       959.85149743
  Ewald energy   TEWEN  =     -4136.85394809
  -Hartree energ DENC   =    -65315.85923749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29544750
  PAW double counting   =     84457.21594477   -91890.46840262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.12565870
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.66751561 eV

  energy without entropy =    -1008.66751561  energy(sigma->0) =    -1008.66751561


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




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


    TRIAL :  cpu time      2.3552: real time      2.3612
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3563: real time      2.3626

 eigenvalue-minimisations  :  1930
 total energy-change (2. order) :-0.1677682E-04  (-0.1677647E-04)
 number of electron     770.9999923 magnetization      -1.0000000
 augmentation part      164.3676526 magnetization       0.0530591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       959.85149743
  Ewald energy   TEWEN  =     -4136.85394809
  -Hartree energ DENC   =    -65315.85923749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29544750
  PAW double counting   =     84457.21594477   -91890.46840262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.12567548
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.66753239 eV

  energy without entropy =    -1008.66753239  energy(sigma->0) =    -1008.66753239


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




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


    TRIAL :  cpu time      1.8026: real time      1.8071
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.8038: real time      1.8084

 eigenvalue-minimisations  :  1310
 total energy-change (2. order) :-0.4597416E-05  (-0.4596706E-05)
 number of electron     770.9999923 magnetization      -1.0000000
 augmentation part      164.3676526 magnetization       0.0530591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       959.85149743
  Ewald energy   TEWEN  =     -4136.85394809
  -Hartree energ DENC   =    -65315.85923749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29544750
  PAW double counting   =     84457.21594477   -91890.46840262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.12568007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.66753699 eV

  energy without entropy =    -1008.66753699  energy(sigma->0) =    -1008.66753699


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




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


    TRIAL :  cpu time      1.6410: real time      1.6451
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      1.7935: real time      1.7981

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.1268214E-05  (-0.1267595E-05)
 number of electron     770.9999923 magnetization      -1.0000000
 augmentation part      164.3683201 magnetization       0.0530647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       959.85149743
  Ewald energy   TEWEN  =     -4136.85394809
  -Hartree energ DENC   =    -65315.85923749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.29544750
  PAW double counting   =     84457.21594477   -91890.46840262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.12568134
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.66753826 eV

  energy without entropy =    -1008.66753826  energy(sigma->0) =    -1008.66753826


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




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


    POTLOK:  cpu time      0.4498: real time      0.4509
    SETDIJ:  cpu time      1.7782: real time      1.7825
    TRIAL :  cpu time      1.8738: real time      1.8799
    CORREC:  cpu time      3.2168: real time      3.2254
    CHARGE:  cpu time      0.1515: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.4709: real time      7.4917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1170062E-03  (-0.2156003E-06)
 number of electron     770.9999923 magnetization      -1.0000000
 augmentation part      164.3683350 magnetization       0.0530641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       959.85149743
  Ewald energy   TEWEN  =     -4136.85394809
  -Hartree energ DENC   =    -65314.76682763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23211270
  PAW double counting   =     84461.85918187   -91895.24661249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.01966663
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.66742125 eV

  energy without entropy =    -1008.66742125  energy(sigma->0) =    -1008.66742125


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




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


    POTLOK:  cpu time      0.4570: real time      0.4582
    SETDIJ:  cpu time      1.7692: real time      1.7735
    TRIAL :  cpu time      1.9521: real time      1.9572
    CORREC:  cpu time      3.1885: real time      3.1979
    EDDIAG:  cpu time      0.4939: real time      0.4954
    CHARGE:  cpu time      0.1526: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      8.0143: real time      8.0365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3407185E-06  (-0.2015977E-06)
 number of electron     770.9999923 magnetization      -1.0000000
 augmentation part      164.3683492 magnetization       0.0530636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       959.85149743
  Ewald energy   TEWEN  =     -4136.85394809
  -Hartree energ DENC   =    -65314.77021557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.23225287
  PAW double counting   =     84461.86203031   -91895.25084786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.01503228
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.66742159 eV

  energy without entropy =    -1008.66742159  energy(sigma->0) =    -1008.66742159


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


  average scaling for gradient   0.8633


 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 -85.8465       2 -53.8451       3 -54.2475       4 -54.2379       5 -53.9552
       6 -51.7134       7 -52.2443       8 -51.9771       9 -51.7255      10-106.0281
      11-105.8944      12-105.4717      13-105.9084      14-105.5473      15-106.0028
      16-104.7887      17-105.6324      18-105.3501      19-105.7633      20-105.7227
      21-105.3805      22-104.7749      23-105.7816      24 -84.9270      25 -85.5468
      26 -85.2350      27 -86.1312      28 -85.4566      29 -85.2374      30 -85.0780
      31 -85.2449      32 -86.0951      33 -85.5369      34 -84.9040      35 -85.2176
      36 -85.0532      37 -85.4434      38-125.3176      39-125.5355      40-126.2632
      41-123.5175      42-125.3969      43-126.8977      44-125.2791      45-125.6099
      46-125.3111      47-125.5275      48-125.3960      49-124.1859      50-123.9770
      51-126.8779      52-123.5268      53-125.5907      54-125.3075      55-126.2252
      56-125.0587      57-125.6038      58-125.3888      59-123.4647      60-125.3236
      61-126.8012      62-123.8197      63-126.3047      64-125.4044      65-123.4440
      66-126.2538      67-124.0546      68-125.3614      69-125.3948      70-126.7809
      71-125.3912      72-125.0550      73-125.6052      74-125.1310      75-125.5802
      76-125.3495      77-125.0578      78-125.9261      79-126.0061      80-125.0717
      81-125.6480      82-125.6513      83-125.3010      84-125.0439      85-125.5783
      86-125.1199      87-125.0473      88-125.3893      89-125.2976      90-125.3355
      91-125.1417      92-125.3254      93-126.6454      94-125.1921      95-123.8170
      96-125.9801      97-125.4907      98-125.3624      99-123.6846     100-126.3334
     101-123.6801     102-126.2902     103-124.2196     104-125.3476     105-125.2955
     106-126.6573     107-125.9790     108-125.4879     109-125.1768
 
 
 
 E-fermi :   1.1260     XC(G=0):  -6.4919     alpha+bet : -5.8970

 Fermi energy:         1.1260143051

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1962      1.00000
      2    -140.1859      1.00000
      3    -139.9038      1.00000
      4    -139.7933      1.00000
      5    -138.1817      1.00000
      6    -137.9137      1.00000
      7    -137.6604      1.00000
      8    -137.6461      1.00000
      9    -113.1570      1.00000
     10    -106.8513      1.00000
     11    -106.8269      1.00000
     12    -106.7316      1.00000
     13    -106.7180      1.00000
     14    -106.6064      1.00000
     15    -106.5874      1.00000
     16    -106.5460      1.00000
     17    -106.4559      1.00000
     18    -106.3707      1.00000
     19    -106.2940      1.00000
     20    -106.2032      1.00000
     21    -106.1726      1.00000
     22    -105.6119      1.00000
     23    -105.5989      1.00000
     24     -94.4462      1.00000
     25     -94.4359      1.00000
     26     -94.4286      1.00000
     27     -94.4190      1.00000
     28     -94.3646      1.00000
     29     -94.3543      1.00000
     30     -94.1458      1.00000
     31     -94.1350      1.00000
     32     -94.0877      1.00000
     33     -94.0337      1.00000
     34     -94.0233      1.00000
     35     -93.9736      1.00000
     36     -92.4292      1.00000
     37     -92.3863      1.00000
     38     -92.3742      1.00000
     39     -92.1605      1.00000
     40     -92.1207      1.00000
     41     -92.1059      1.00000
     42     -91.9194      1.00000
     43     -91.9068      1.00000
     44     -91.8580      1.00000
     45     -91.8473      1.00000
     46     -91.8445      1.00000
     47     -91.8342      1.00000
     48     -69.0823      1.00000
     49     -69.0709      1.00000
     50     -69.0407      1.00000
     51     -66.5914      1.00000
     52     -66.5798      1.00000
     53     -66.5708      1.00000
     54     -66.5661      1.00000
     55     -66.5548      1.00000
     56     -66.5466      1.00000
     57     -66.4739      1.00000
     58     -66.4627      1.00000
     59     -66.4597      1.00000
     60     -66.4491      1.00000
     61     -66.4453      1.00000
     62     -66.4317      1.00000
     63     -66.3583      1.00000
     64     -66.3422      1.00000
     65     -66.3417      1.00000
     66     -66.3171      1.00000
     67     -66.3040      1.00000
     68     -66.3027      1.00000
     69     -66.2878      1.00000
     70     -66.2760      1.00000
     71     -66.2449      1.00000
     72     -66.2079      1.00000
     73     -66.1961      1.00000
     74     -66.1499      1.00000
     75     -66.1274      1.00000
     76     -66.1073      1.00000
     77     -66.0637      1.00000
     78     -66.0499      1.00000
     79     -66.0336      1.00000
     80     -65.9870      1.00000
     81     -65.9591      1.00000
     82     -65.9367      1.00000
     83     -65.9281      1.00000
     84     -65.9072      1.00000
     85     -65.9003      1.00000
     86     -65.8695      1.00000
     87     -65.3830      1.00000
     88     -65.3687      1.00000
     89     -65.3419      1.00000
     90     -65.3314      1.00000
     91     -65.2955      1.00000
     92     -65.2808      1.00000
     93     -25.6817      1.00000
     94     -25.3721      1.00000
     95     -24.9695      1.00000
     96     -24.9504      1.00000
     97     -24.9365      1.00000
     98     -24.8963      1.00000
     99     -24.6567      1.00000
    100     -24.6361      1.00000
    101     -24.5262      1.00000
    102     -24.4876      1.00000
    103     -24.3516      1.00000
    104     -24.3179      1.00000
    105     -24.2019      1.00000
    106     -24.1732      1.00000
    107     -23.9335      1.00000
    108     -23.3573      1.00000
    109     -23.3258      1.00000
    110     -23.1658      1.00000
    111     -23.1265      1.00000
    112     -22.9574      1.00000
    113     -22.8993      1.00000
    114     -22.8668      1.00000
    115     -22.6935      1.00000
    116     -22.6635      1.00000
    117     -22.5735      1.00000
    118     -22.5566      1.00000
    119     -22.4865      1.00000
    120     -22.4565      1.00000
    121     -22.3873      1.00000
    122     -22.3404      1.00000
    123     -22.2733      1.00000
    124     -22.2603      1.00000
    125     -22.2403      1.00000
    126     -22.2309      1.00000
    127     -22.2099      1.00000
    128     -22.1797      1.00000
    129     -22.1597      1.00000
    130     -22.0423      1.00000
    131     -22.0400      1.00000
    132     -22.0073      1.00000
    133     -21.9966      1.00000
    134     -21.9839      1.00000
    135     -21.9817      1.00000
    136     -21.9515      1.00000
    137     -21.9372      1.00000
    138     -21.9269      1.00000
    139     -21.9176      1.00000
    140     -21.8913      1.00000
    141     -21.8748      1.00000
    142     -21.8660      1.00000
    143     -21.8583      1.00000
    144     -21.8178      1.00000
    145     -21.8002      1.00000
    146     -21.7679      1.00000
    147     -21.7583      1.00000
    148     -21.7527      1.00000
    149     -21.7375      1.00000
    150     -21.6922      1.00000
    151     -21.6792      1.00000
    152     -21.6550      1.00000
    153     -20.9882      1.00000
    154     -20.7364      1.00000
    155     -20.5486      1.00000
    156     -20.4422      1.00000
    157     -20.2952      1.00000
    158     -20.2443      1.00000
    159     -20.0373      1.00000
    160     -19.9923      1.00000
    161     -19.8063      1.00000
    162     -19.7508      1.00000
    163     -19.7060      1.00000
    164     -19.5418      1.00000
    165     -14.1364      1.00000
    166     -13.3384      1.00000
    167     -13.2785      1.00000
    168     -13.2022      1.00000
    169     -13.0453      1.00000
    170     -12.6105      1.00000
    171     -12.2107      1.00000
    172     -12.1516      1.00000
    173     -12.0987      1.00000
    174     -12.0610      1.00000
    175     -11.8358      1.00000
    176     -11.8012      1.00000
    177     -11.7901      1.00000
    178     -11.5324      1.00000
    179     -11.4018      1.00000
    180     -10.8495      1.00000
    181     -10.7917      1.00000
    182     -10.7678      1.00000
    183     -10.7120      1.00000
    184     -10.4582      1.00000
    185     -10.2926      1.00000
    186     -10.2508      1.00000
    187     -10.1876      1.00000
    188     -10.1541      1.00000
    189     -10.0439      1.00000
    190     -10.0052      1.00000
    191      -9.9287      1.00000
    192      -9.8825      1.00000
    193      -9.7983      1.00000
    194      -9.7789      1.00000
    195      -9.7141      1.00000
    196      -9.5734      1.00000
    197      -9.5350      1.00000
    198      -9.5179      1.00000
    199      -9.3862      1.00000
    200      -9.3695      1.00000
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    520       9.4166      0.00000
 Fermi energy:         1.1260143051

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1961      1.00000
      2    -140.1859      1.00000
      3    -139.9037      1.00000
      4    -139.7932      1.00000
      5    -138.1816      1.00000
      6    -137.9137      1.00000
      7    -137.6604      1.00000
      8    -137.6461      1.00000
      9    -113.1020      1.00000
     10    -106.8513      1.00000
     11    -106.8269      1.00000
     12    -106.7316      1.00000
     13    -106.7180      1.00000
     14    -106.6066      1.00000
     15    -106.5874      1.00000
     16    -106.5460      1.00000
     17    -106.4559      1.00000
     18    -106.3707      1.00000
     19    -106.2941      1.00000
     20    -106.2032      1.00000
     21    -106.1726      1.00000
     22    -105.6119      1.00000
     23    -105.5989      1.00000
     24     -94.4463      1.00000
     25     -94.4359      1.00000
     26     -94.4286      1.00000
     27     -94.4190      1.00000
     28     -94.3646      1.00000
     29     -94.3543      1.00000
     30     -94.1455      1.00000
     31     -94.1347      1.00000
     32     -94.0873      1.00000
     33     -94.0338      1.00000
     34     -94.0233      1.00000
     35     -93.9736      1.00000
     36     -92.4289      1.00000
     37     -92.3860      1.00000
     38     -92.3740      1.00000
     39     -92.1605      1.00000
     40     -92.1208      1.00000
     41     -92.1060      1.00000
     42     -91.9195      1.00000
     43     -91.9068      1.00000
     44     -91.8580      1.00000
     45     -91.8473      1.00000
     46     -91.8445      1.00000
     47     -91.8342      1.00000
     48     -69.0815      1.00000
     49     -69.0164      1.00000
     50     -68.9913      1.00000
     51     -66.5914      1.00000
     52     -66.5798      1.00000
     53     -66.5708      1.00000
     54     -66.5661      1.00000
     55     -66.5548      1.00000
     56     -66.5466      1.00000
     57     -66.4739      1.00000
     58     -66.4627      1.00000
     59     -66.4597      1.00000
     60     -66.4491      1.00000
     61     -66.4453      1.00000
     62     -66.4317      1.00000
     63     -66.3584      1.00000
     64     -66.3422      1.00000
     65     -66.3419      1.00000
     66     -66.3171      1.00000
     67     -66.3044      1.00000
     68     -66.3027      1.00000
     69     -66.2878      1.00000
     70     -66.2760      1.00000
     71     -66.2449      1.00000
     72     -66.2079      1.00000
     73     -66.1961      1.00000
     74     -66.1499      1.00000
     75     -66.1274      1.00000
     76     -66.1073      1.00000
     77     -66.0638      1.00000
     78     -66.0499      1.00000
     79     -66.0336      1.00000
     80     -65.9870      1.00000
     81     -65.9591      1.00000
     82     -65.9367      1.00000
     83     -65.9281      1.00000
     84     -65.9072      1.00000
     85     -65.9003      1.00000
     86     -65.8695      1.00000
     87     -65.3830      1.00000
     88     -65.3687      1.00000
     89     -65.3419      1.00000
     90     -65.3314      1.00000
     91     -65.2955      1.00000
     92     -65.2808      1.00000
     93     -25.6819      1.00000
     94     -25.3722      1.00000
     95     -24.9700      1.00000
     96     -24.9522      1.00000
     97     -24.9381      1.00000
     98     -24.8964      1.00000
     99     -24.6581      1.00000
    100     -24.6380      1.00000
    101     -24.5269      1.00000
    102     -24.4897      1.00000
    103     -24.3516      1.00000
    104     -24.3179      1.00000
    105     -24.2020      1.00000
    106     -24.1733      1.00000
    107     -23.9336      1.00000
    108     -23.3576      1.00000
    109     -23.3259      1.00000
    110     -23.1735      1.00000
    111     -23.1268      1.00000
    112     -22.9577      1.00000
    113     -22.8994      1.00000
    114     -22.8669      1.00000
    115     -22.6942      1.00000
    116     -22.6642      1.00000
    117     -22.5794      1.00000
    118     -22.5572      1.00000
    119     -22.4879      1.00000
    120     -22.4595      1.00000
    121     -22.3878      1.00000
    122     -22.3405      1.00000
    123     -22.2748      1.00000
    124     -22.2627      1.00000
    125     -22.2460      1.00000
    126     -22.2337      1.00000
    127     -22.2288      1.00000
    128     -22.1799      1.00000
    129     -22.1609      1.00000
    130     -22.0447      1.00000
    131     -22.0404      1.00000
    132     -22.0075      1.00000
    133     -21.9967      1.00000
    134     -21.9841      1.00000
    135     -21.9822      1.00000
    136     -21.9519      1.00000
    137     -21.9377      1.00000
    138     -21.9270      1.00000
    139     -21.9178      1.00000
    140     -21.8914      1.00000
    141     -21.8750      1.00000
    142     -21.8683      1.00000
    143     -21.8586      1.00000
    144     -21.8179      1.00000
    145     -21.8010      1.00000
    146     -21.7685      1.00000
    147     -21.7585      1.00000
    148     -21.7529      1.00000
    149     -21.7377      1.00000
    150     -21.6922      1.00000
    151     -21.6792      1.00000
    152     -21.6550      1.00000
    153     -21.0087      1.00000
    154     -20.7364      1.00000
    155     -20.5486      1.00000
    156     -20.4422      1.00000
    157     -20.3170      1.00000
    158     -20.2515      1.00000
    159     -20.0373      1.00000
    160     -19.9925      1.00000
    161     -19.8063      1.00000
    162     -19.7508      1.00000
    163     -19.7060      1.00000
    164     -19.5418      1.00000
    165     -14.1366      1.00000
    166     -13.3426      1.00000
    167     -13.2787      1.00000
    168     -13.2030      1.00000
    169     -13.0456      1.00000
    170     -12.6110      1.00000
    171     -12.2126      1.00000
    172     -12.1529      1.00000
    173     -12.0999      1.00000
    174     -12.0627      1.00000
    175     -11.8361      1.00000
    176     -11.8019      1.00000
    177     -11.7904      1.00000
    178     -11.5326      1.00000
    179     -11.4020      1.00000
    180     -10.8497      1.00000
    181     -10.7926      1.00000
    182     -10.7701      1.00000
    183     -10.7127      1.00000
    184     -10.4588      1.00000
    185     -10.2944      1.00000
    186     -10.2519      1.00000
    187     -10.1889      1.00000
    188     -10.1553      1.00000
    189     -10.0443      1.00000
    190     -10.0058      1.00000
    191      -9.9307      1.00000
    192      -9.8841      1.00000
    193      -9.7989      1.00000
    194      -9.7798      1.00000
    195      -9.7175      1.00000
    196      -9.5741      1.00000
    197      -9.5368      1.00000
    198      -9.5191      1.00000
    199      -9.3877      1.00000
    200      -9.3698      1.00000
    201      -9.2834      1.00000
    202      -9.2581      1.00000
    203      -9.1477      1.00000
    204      -9.1374      1.00000
    205      -9.0617      1.00000
    206      -9.0360      1.00000
    207      -8.9988      1.00000
    208      -8.9156      1.00000
    209      -8.9076      1.00000
    210      -8.8822      1.00000
    211      -8.8535      1.00000
    212      -8.8454      1.00000
    213      -8.7930      1.00000
    214      -8.7537      1.00000
    215      -8.7278      1.00000
    216      -8.6672      1.00000
    217      -8.5929      1.00000
    218      -8.5275      1.00000
    219      -8.5051      1.00000
    220      -8.4484      1.00000
    221      -8.4376      1.00000
    222      -8.3947      1.00000
    223      -8.2895      1.00000
    224      -8.2325      1.00000
    225      -7.9668      1.00000
    226      -7.7730      1.00000
    227      -7.6228      1.00000
    228      -7.5414      1.00000
    229      -7.4422      1.00000
    230      -7.3779      1.00000
    231      -7.3474      1.00000
    232      -7.2393      1.00000
    233      -7.1572      1.00000
    234      -7.1444      1.00000
    235      -7.0432      1.00000
    236      -7.0124      1.00000
    237      -6.9850      1.00000
    238      -6.9209      1.00000
    239      -6.8509      1.00000
    240      -6.8233      1.00000
    241      -6.7113      1.00000
    242      -6.6929      1.00000
    243      -6.6378      1.00000
    244      -6.6042      1.00000
    245      -6.5947      1.00000
    246      -6.5691      1.00000
    247      -6.5466      1.00000
    248      -6.5385      1.00000
    249      -6.5152      1.00000
    250      -6.4957      1.00000
    251      -6.4802      1.00000
    252      -6.4713      1.00000
    253      -6.4113      1.00000
    254      -6.4018      1.00000
    255      -6.3809      1.00000
    256      -6.3737      1.00000
    257      -6.3707      1.00000
    258      -6.3246      1.00000
    259      -6.3037      1.00000
    260      -6.2624      1.00000
    261      -6.2109      1.00000
    262      -6.1648      1.00000
    263      -6.1419      1.00000
    264      -6.1212      1.00000
    265      -6.0829      1.00000
    266      -5.9804      1.00000
    267      -5.9312      1.00000
    268      -5.9201      1.00000
    269      -5.8773      1.00000
    270      -5.8635      1.00000
    271      -5.8447      1.00000
    272      -5.8324      1.00000
    273      -5.8163      1.00000
    274      -5.8065      1.00000
    275      -5.7666      1.00000
    276      -5.7178      1.00000
    277      -5.7090      1.00000
    278      -5.5347      1.00000
    279      -5.5278      1.00000
    280      -5.4914      1.00000
    281      -5.4731      1.00000
    282      -5.4661      1.00000
    283      -5.4467      1.00000
    284      -5.4089      1.00000
    285      -5.3742      1.00000
    286      -5.3594      1.00000
    287      -5.3467      1.00000
    288      -5.3381      1.00000
    289      -5.2854      1.00000
    290      -5.2746      1.00000
    291      -5.2519      1.00000
    292      -5.2243      1.00000
    293      -5.1981      1.00000
    294      -5.1944      1.00000
    295      -5.1692      1.00000
    296      -5.1535      1.00000
    297      -5.1322      1.00000
    298      -5.1199      1.00000
    299      -5.1122      1.00000
    300      -5.1051      1.00000
    301      -5.0740      1.00000
    302      -5.0544      1.00000
    303      -5.0381      1.00000
    304      -5.0229      1.00000
    305      -5.0002      1.00000
    306      -4.9759      1.00000
    307      -4.9610      1.00000
    308      -4.9419      1.00000
    309      -4.9089      1.00000
    310      -4.8771      1.00000
    311      -4.8563      1.00000
    312      -4.7871      1.00000
    313      -4.7072      1.00000
    314      -4.6866      1.00000
    315      -4.6691      1.00000
    316      -4.6092      1.00000
    317      -4.5924      1.00000
    318      -4.5540      1.00000
    319      -4.5370      1.00000
    320      -4.4969      1.00000
    321      -4.4840      1.00000
    322      -4.4395      1.00000
    323      -4.3736      1.00000
    324      -4.3510      1.00000
    325      -4.3138      1.00000
    326      -4.2871      1.00000
    327      -4.2805      1.00000
    328      -4.2396      1.00000
    329      -4.2204      1.00000
    330      -4.2091      1.00000
    331      -4.1917      1.00000
    332      -4.1475      1.00000
    333      -4.1189      1.00000
    334      -4.0907      1.00000
    335      -4.0815      1.00000
    336      -4.0537      1.00000
    337      -4.0406      1.00000
    338      -4.0370      1.00000
    339      -4.0155      1.00000
    340      -3.9968      1.00000
    341      -3.9691      1.00000
    342      -3.9265      1.00000
    343      -3.9075      1.00000
    344      -3.8950      1.00000
    345      -3.8713      1.00000
    346      -3.8505      1.00000
    347      -3.8342      1.00000
    348      -3.8314      1.00000
    349      -3.8012      1.00000
    350      -3.7937      1.00000
    351      -3.7544      1.00000
    352      -3.7365      1.00000
    353      -3.6825      1.00000
    354      -3.6436      1.00000
    355      -3.6234      1.00000
    356      -3.6056      1.00000
    357      -3.5711      1.00000
    358      -3.5246      1.00000
    359      -3.5011      1.00000
    360      -3.4888      1.00000
    361      -3.4166      1.00000
    362      -3.3887      1.00000
    363      -3.3771      1.00000
    364      -3.3632      1.00000
    365      -3.3483      1.00000
    366      -3.2991      1.00000
    367      -3.2584      1.00000
    368      -3.2133      1.00000
    369      -3.1684      1.00000
    370      -3.0652      1.00000
    371      -2.9208      1.00000
    372      -2.8689      1.00000
    373      -2.8487      1.00000
    374      -2.7870      1.00000
    375      -2.6588      1.00000
    376      -2.6178      1.00000
    377      -2.6020      1.00000
    378      -2.5237      1.00000
    379      -2.1983      1.00000
    380      -2.1293      1.00000
    381       0.1382      1.00000
    382       0.1859      1.00000
    383       0.1953      1.00000
    384       0.2096      1.00000
    385       0.2942      1.00000
    386       0.6745      1.00000
    387       3.3172      0.00000
    388       3.9749      0.00000
    389       4.1031      0.00000
    390       4.3782      0.00000
    391       4.4354      0.00000
    392       4.6257      0.00000
    393       4.6812      0.00000
    394       4.7683      0.00000
    395       4.9965      0.00000
    396       5.0339      0.00000
    397       5.1066      0.00000
    398       5.1580      0.00000
    399       5.2687      0.00000
    400       5.3328      0.00000
    401       5.4740      0.00000
    402       5.4793      0.00000
    403       5.5614      0.00000
    404       5.5718      0.00000
    405       5.6204      0.00000
    406       5.7131      0.00000
    407       5.8358      0.00000
    408       5.9232      0.00000
    409       5.9388      0.00000
    410       6.0539      0.00000
    411       6.0952      0.00000
    412       6.2215      0.00000
    413       6.2445      0.00000
    414       6.2508      0.00000
    415       6.3317      0.00000
    416       6.3762      0.00000
    417       6.4465      0.00000
    418       6.4737      0.00000
    419       6.4817      0.00000
    420       6.5372      0.00000
    421       6.5474      0.00000
    422       6.5674      0.00000
    423       6.6472      0.00000
    424       6.6754      0.00000
    425       6.7073      0.00000
    426       6.7159      0.00000
    427       6.7636      0.00000
    428       6.7808      0.00000
    429       6.7995      0.00000
    430       6.8195      0.00000
    431       6.8497      0.00000
    432       6.8648      0.00000
    433       6.9184      0.00000
    434       6.9457      0.00000
    435       6.9600      0.00000
    436       6.9788      0.00000
    437       7.0092      0.00000
    438       7.0198      0.00000
    439       7.0519      0.00000
    440       7.0780      0.00000
    441       7.0971      0.00000
    442       7.1350      0.00000
    443       7.1586      0.00000
    444       7.1912      0.00000
    445       7.2007      0.00000
    446       7.2394      0.00000
    447       7.2852      0.00000
    448       7.2991      0.00000
    449       7.3502      0.00000
    450       7.3626      0.00000
    451       7.3923      0.00000
    452       7.4382      0.00000
    453       7.4659      0.00000
    454       7.4833      0.00000
    455       7.5122      0.00000
    456       7.5194      0.00000
    457       7.5385      0.00000
    458       7.6029      0.00000
    459       7.6502      0.00000
    460       7.6780      0.00000
    461       7.6839      0.00000
    462       7.6929      0.00000
    463       7.7109      0.00000
    464       7.7480      0.00000
    465       7.7937      0.00000
    466       7.8023      0.00000
    467       7.8189      0.00000
    468       7.8534      0.00000
    469       7.8775      0.00000
    470       7.9076      0.00000
    471       7.9260      0.00000
    472       7.9558      0.00000
    473       7.9833      0.00000
    474       8.0322      0.00000
    475       8.0452      0.00000
    476       8.0677      0.00000
    477       8.0909      0.00000
    478       8.1018      0.00000
    479       8.1306      0.00000
    480       8.1707      0.00000
    481       8.2190      0.00000
    482       8.2269      0.00000
    483       8.2688      0.00000
    484       8.2901      0.00000
    485       8.3229      0.00000
    486       8.3400      0.00000
    487       8.3886      0.00000
    488       8.4130      0.00000
    489       8.4424      0.00000
    490       8.4924      0.00000
    491       8.5262      0.00000
    492       8.5358      0.00000
    493       8.5934      0.00000
    494       8.6316      0.00000
    495       8.6397      0.00000
    496       8.6890      0.00000
    497       8.7234      0.00000
    498       8.7394      0.00000
    499       8.7619      0.00000
    500       8.7982      0.00000
    501       8.8218      0.00000
    502       8.8544      0.00000
    503       8.8954      0.00000
    504       8.9004      0.00000
    505       8.9134      0.00000
    506       8.9365      0.00000
    507       8.9670      0.00000
    508       8.9844      0.00000
    509       9.0329      0.00000
    510       9.1165      0.00000
    511       9.1716      0.00000
    512       9.1732      0.00000
    513       9.1914      0.00000
    514       9.2270      0.00000
    515       9.2631      0.00000
    516       9.2953      0.00000
    517       9.3124      0.00000
    518       9.3388      0.00000
    519       9.3585      0.00000
    520       9.4053      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
-80.016  15.870 -16.244   0.029   0.011  -0.042   0.025   0.010
 15.870   3.760  -6.476  -0.006  -0.002   0.006  -0.004  -0.001
-16.244  -6.476  15.951  -0.009  -0.001   0.002  -0.005  -0.001
  0.029  -0.006  -0.009 -72.686  -0.009  -0.001 -63.386  -0.009
  0.011  -0.002  -0.001  -0.009 -72.676  -0.003  -0.009 -63.380
 -0.042   0.006   0.002  -0.001  -0.003 -72.698  -0.004  -0.004
  0.025  -0.004  -0.005 -63.386  -0.009  -0.004 -55.324  -0.008
  0.010  -0.001  -0.001  -0.009 -63.380  -0.004  -0.008 -55.322
 -0.036   0.004  -0.001  -0.004  -0.004 -63.398  -0.006  -0.005
  0.017  -0.000   0.015   8.876   0.004   0.036   5.268   0.005
  0.006  -0.001   0.004   0.004   8.919   0.017   0.005   5.313
 -0.015   0.006  -0.025   0.036   0.017   8.899   0.039   0.019
 -0.002  -0.019   0.023  -0.036   0.001   0.031  -0.032   0.001
 -0.010  -0.002   0.005   0.016   0.031   0.001   0.015   0.029
  0.010  -0.009   0.010  -0.019   0.011   0.023  -0.017   0.010
 -0.003  -0.009   0.012   0.001  -0.035   0.007   0.001  -0.032
 -0.006  -0.006   0.009  -0.034  -0.004  -0.039  -0.031  -0.004
 -0.025   0.008   0.034   0.025  -0.000  -0.024   0.021  -0.000
  0.004   0.001   0.004  -0.009  -0.023  -0.000  -0.008  -0.019
 -0.020   0.004   0.015   0.014  -0.008  -0.015   0.012  -0.007
 -0.011   0.004   0.015  -0.000   0.024  -0.008  -0.000   0.020
 -0.003   0.002   0.009   0.022   0.000   0.025   0.019   0.001
  0.054   0.024  -0.014  -0.002  -0.000   0.004   0.001  -0.000
  0.004   0.004  -0.003  -0.002   0.001  -0.000  -0.003  -0.001
  0.028   0.009  -0.005  -0.000   0.002   0.000   0.001   0.001
  0.026   0.012  -0.007  -0.000  -0.003   0.003  -0.000  -0.000
  0.015   0.008  -0.006   0.002   0.002  -0.002   0.005   0.003
 -0.002  -0.001   0.004  -0.004   0.001  -0.011  -0.003   0.001
  0.001   0.000  -0.001  -0.006  -0.009  -0.002  -0.005  -0.007
 -0.000   0.000   0.001  -0.006  -0.004   0.004  -0.004  -0.003
 -0.000   0.000   0.001   0.002  -0.004   0.005   0.002  -0.003
  0.001  -0.000  -0.002   0.004  -0.007  -0.002   0.003  -0.005
 -0.003  -0.001   0.007   0.004  -0.004  -0.005   0.003  -0.003
 -0.001  -0.001   0.000   0.015   0.000  -0.007   0.012   0.000
  0.003   0.003   0.001   0.008  -0.003   0.019   0.008  -0.002
 -0.001  -0.001  -0.001   0.011   0.015   0.004   0.012   0.018
  0.001   0.000  -0.000   0.008   0.011  -0.009   0.010   0.010
  0.001   0.001  -0.000  -0.005   0.003  -0.009  -0.005   0.005
 -0.002  -0.001  -0.000  -0.009   0.013  -0.000  -0.009   0.014
  0.007   0.005   0.003  -0.011   0.008   0.010  -0.010   0.009
  0.002   0.001   0.001  -0.028  -0.000   0.016  -0.031  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.066  15.871 -16.211   0.037   0.013  -0.048   0.033   0.011
 15.871   3.732  -6.568  -0.009  -0.002   0.009  -0.009  -0.002
-16.211  -6.568  15.452   0.013   0.003  -0.012   0.004   0.001
  0.037  -0.009   0.013 -72.633  -0.024  -0.034 -63.338  -0.020
  0.013  -0.002   0.003  -0.024 -72.652  -0.029  -0.020 -63.354
 -0.048   0.009  -0.012  -0.034  -0.029 -72.671  -0.029  -0.025
  0.033  -0.009   0.004 -63.338  -0.020  -0.029 -55.287  -0.017
  0.011  -0.002   0.001  -0.020 -63.354  -0.025  -0.017 -55.299
 -0.042   0.007  -0.007  -0.029  -0.025 -63.370  -0.024  -0.021
  0.041   0.005  -0.038   8.998  -0.012  -0.020   5.364  -0.010
  0.010   0.000  -0.007  -0.012   8.983  -0.017  -0.010   5.353
 -0.032   0.001   0.006  -0.020  -0.017   8.979  -0.015  -0.013
 -0.038   0.008  -0.026  -0.039   0.000   0.034  -0.034   0.000
 -0.025   0.005  -0.008   0.014   0.035   0.000   0.013   0.030
 -0.000   0.001  -0.009  -0.021   0.012   0.023  -0.018   0.010
 -0.032   0.007  -0.016   0.000  -0.039   0.010   0.000  -0.033
 -0.021   0.004  -0.009  -0.037  -0.002  -0.040  -0.032  -0.002
  0.028  -0.010   0.025   0.032   0.001  -0.031   0.028   0.000
  0.023  -0.004   0.004  -0.007  -0.030   0.001  -0.007  -0.028
 -0.001  -0.003   0.009   0.018  -0.010  -0.017   0.016  -0.009
  0.026  -0.007   0.013   0.001   0.031  -0.012   0.000   0.027
  0.017  -0.004   0.005   0.029  -0.003   0.029   0.028  -0.002
 -0.021   0.012  -0.010  -0.022  -0.001   0.029  -0.019  -0.001
 -0.019   0.002  -0.005  -0.001   0.026  -0.001  -0.002   0.023
  0.001   0.004  -0.001  -0.015   0.008   0.009  -0.013   0.007
 -0.022   0.006  -0.008  -0.001  -0.022   0.012  -0.001  -0.019
 -0.013   0.004  -0.005  -0.023   0.007  -0.016  -0.019   0.007
 -0.002  -0.000   0.004  -0.002  -0.001  -0.001  -0.002  -0.001
  0.001   0.000  -0.002  -0.001  -0.002  -0.002  -0.001  -0.001
  0.000  -0.000  -0.000   0.000  -0.002  -0.000   0.001  -0.001
 -0.000  -0.000   0.000   0.001   0.001   0.001   0.001   0.001
  0.001   0.000  -0.002  -0.000  -0.001   0.001  -0.000  -0.001
 -0.004  -0.001   0.009   0.000  -0.001  -0.001   0.000  -0.001
 -0.001  -0.000   0.004   0.002   0.000  -0.000   0.001   0.000
  0.004   0.003  -0.000   0.012   0.002   0.012   0.010   0.002
 -0.001  -0.001  -0.001   0.009   0.012   0.011   0.008   0.011
  0.000   0.000  -0.001  -0.001   0.010  -0.001  -0.001   0.009
  0.001   0.000  -0.001  -0.006  -0.003  -0.006  -0.005  -0.003
 -0.002  -0.001   0.001  -0.001   0.012  -0.003  -0.001   0.010
  0.006   0.006  -0.001  -0.005   0.008   0.009  -0.004   0.007
  0.002   0.002   0.000  -0.009  -0.000   0.004  -0.009  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.021  -0.001  -0.139  -0.035   0.054   0.149   0.037  -0.057  -0.004  -0.001   0.002   0.088   0.018   0.029   0.044
  0.005  -0.001   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
  0.001  -0.139   0.001   2.090   0.003  -0.075  -0.119  -0.004   0.080   0.004   0.000  -0.002  -0.013   0.044   0.005   0.004
  0.000  -0.035   0.000   0.003   2.004  -0.032  -0.004  -0.027   0.035   0.000   0.002  -0.001   0.005  -0.011  -0.006  -0.010
 -0.001   0.054  -0.001  -0.075  -0.032   2.073   0.080   0.035  -0.102  -0.002  -0.001   0.003  -0.037   0.011   0.024  -0.034
 -0.001   0.149  -0.001  -0.119  -0.004   0.080   0.156   0.004  -0.086  -0.004  -0.000   0.002   0.015  -0.048  -0.005  -0.005
 -0.000   0.037  -0.000  -0.004  -0.027   0.035   0.004   0.058  -0.038  -0.000  -0.001   0.001  -0.005   0.011   0.007   0.011
  0.001  -0.057   0.001   0.080   0.035  -0.102  -0.086  -0.038   0.140   0.002   0.001  -0.004   0.039  -0.012  -0.026   0.037
  0.000  -0.004   0.000   0.004   0.000  -0.002  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.001   0.002  -0.000   0.000
  0.000  -0.001   0.000   0.000   0.002  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001
 -0.000   0.002  -0.000  -0.002  -0.001   0.003   0.002   0.001  -0.004  -0.000  -0.000   0.000  -0.001   0.000   0.001  -0.001
  0.000   0.088   0.000  -0.013   0.005  -0.037   0.015  -0.005   0.039  -0.001   0.000  -0.001   1.993  -0.000  -0.002  -0.003
  0.000   0.018  -0.000   0.044  -0.011   0.011  -0.048   0.011  -0.012   0.002   0.000   0.000  -0.000   2.003   0.001  -0.002
  0.000   0.029  -0.000   0.005  -0.006   0.024  -0.005   0.007  -0.026  -0.000  -0.000   0.001  -0.002   0.001   1.996  -0.003
  0.000   0.044   0.000   0.004  -0.010  -0.034  -0.005   0.011   0.037   0.000  -0.001  -0.001  -0.003  -0.002  -0.003   2.002
  0.000   0.032  -0.000  -0.020  -0.044  -0.049   0.022   0.048   0.053  -0.001  -0.001  -0.002  -0.010   0.006   0.001  -0.004
  0.000  -0.002  -0.000  -0.007  -0.001   0.006   0.008   0.001  -0.007  -0.000  -0.000   0.000  -0.004  -0.000  -0.000  -0.001
 -0.000   0.001   0.000  -0.002   0.003  -0.001   0.002  -0.004   0.002  -0.000   0.000  -0.000  -0.001  -0.006  -0.001   0.001
  0.000  -0.002  -0.000  -0.003  -0.000   0.004   0.004   0.000  -0.004  -0.000  -0.000   0.000  -0.000  -0.001  -0.003   0.000
 -0.000  -0.000  -0.000  -0.001  -0.004   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.005
  0.000   0.002   0.000  -0.003   0.003  -0.004   0.003  -0.003   0.004  -0.000   0.000  -0.000   0.002  -0.003  -0.001   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  -0.001   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  -0.001  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   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   0.001  -0.000   0.000  -0.001   0.003   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.005   0.001  -0.001  -0.001
 -0.000  -0.000   0.000   0.001   0.003  -0.002  -0.000  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.003  -0.000  -0.001
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.001  -0.003  -0.000
  0.000   0.001   0.000   0.000   0.002  -0.001   0.000  -0.002   0.001  -0.000   0.000  -0.000   0.000   0.002  -0.001  -0.003
 -0.000  -0.001  -0.000  -0.001   0.000   0.002   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.004  -0.001
  0.001   0.001  -0.000  -0.001  -0.000   0.002   0.002   0.000  -0.002  -0.000  -0.000   0.000  -0.001   0.003  -0.000   0.004
  0.000   0.001  -0.000  -0.003   0.001   0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.004  -0.001  -0.001   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   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
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   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  -0.001  -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  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.915   0.001   0.197   0.041  -0.125  -0.214  -0.045   0.136   0.006   0.001  -0.004   0.099   0.022   0.041   0.053
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.197  -0.000  -0.039  -0.007   0.024   0.048   0.007  -0.029  -0.001  -0.000   0.000  -0.032  -0.002  -0.022  -0.004
 -0.000   0.041  -0.000  -0.007  -0.004   0.006   0.007   0.006  -0.008  -0.000   0.000   0.000  -0.001   0.040   0.009  -0.030
 -0.000  -0.125   0.000   0.024   0.006  -0.019  -0.029  -0.008   0.024   0.000   0.000  -0.000   0.039   0.001   0.011   0.016
 -0.000  -0.214   0.000   0.048   0.007  -0.029  -0.058  -0.007   0.035   0.002   0.000  -0.001   0.034   0.002   0.024   0.004
  0.000  -0.045   0.000   0.007   0.006  -0.008  -0.007  -0.009   0.010   0.000   0.000  -0.000   0.001  -0.043  -0.010   0.033
  0.000   0.136  -0.000  -0.029  -0.008   0.024   0.035   0.010  -0.029  -0.001  -0.000   0.001  -0.042  -0.001  -0.012  -0.018
  0.000   0.006  -0.000  -0.001  -0.000   0.000   0.002   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   0.002   0.000  -0.001
 -0.000  -0.004   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000   0.002   0.000   0.000   0.001
  0.000   0.099  -0.001  -0.032  -0.001   0.039   0.034   0.001  -0.042  -0.001  -0.000   0.002  -0.003  -0.002  -0.004  -0.005
  0.000   0.022  -0.000  -0.002   0.040   0.001   0.002  -0.043  -0.001  -0.000   0.002   0.000  -0.002   0.007  -0.001  -0.002
  0.000   0.041  -0.000  -0.022   0.009   0.011   0.024  -0.010  -0.012  -0.001   0.000   0.000  -0.004  -0.001   0.006  -0.002
  0.000   0.053  -0.000  -0.004  -0.030   0.016   0.004   0.033  -0.018  -0.000  -0.001   0.001  -0.005  -0.002  -0.002   0.004
  0.000   0.036  -0.000  -0.038   0.008  -0.021   0.041  -0.009   0.022  -0.001   0.000  -0.001  -0.003  -0.001  -0.001  -0.002
  0.000  -0.005   0.000   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.011   0.001  -0.001   0.001
  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  -0.011   0.000   0.002
  0.000  -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  -0.010   0.001
  0.000  -0.003   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.010
  0.000  -0.001   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001   0.000   0.001   0.000   0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.001   0.002   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.002
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.003  -0.000
  0.000  -0.000   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.002  -0.001  -0.001
  0.000   0.001  -0.000  -0.001   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.002  -0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.002   0.000   0.002
 -0.000  -0.001  -0.000  -0.002  -0.000   0.001  -0.000   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   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0086: real time      0.0087
    FORNL :  cpu time      0.2640: real time      0.2648
    STRESS:  cpu time      2.8318: real time      2.8392
    FORCOR:  cpu time      0.4547: real time      0.4592
    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   959.85150   959.85150   959.85150
  Ewald   -1385.31942   133.90732 -2885.77842  1059.54999  -299.72701   820.91174
  Hartree 21729.40261 23144.55231 20440.81852  1007.66715  -314.24753   753.13637
  E(xc)   -4580.81498 -4580.92381 -4580.00712     0.30969    -0.18857     0.25873
  Local  -35692.14490-38628.98139-32910.18896 -2071.06769   618.90587 -1573.24964
  n-local   422.44658   425.73016   413.10220    -2.40242     9.88374     2.71163
  augment  3759.28318  3759.59623  3761.70716     1.26850    -0.70292     0.71500
  Kinetic 14784.86713 14782.53615 14798.30444     5.38890   -14.00643    -3.87549
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.42831    -3.73153    -2.19068     0.71413    -0.08285     0.60835
  in kB      -1.63142    -2.50697    -1.47177     0.47978    -0.05566     0.40871
  external pressure =       -1.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2384.78
      direct lattice vectors                 reciprocal lattice vectors
    13.773623637  0.057127564  0.025995888     0.072429477  0.041911456 -0.000410096
    -6.841038893 11.822902588  0.054113152    -0.000349021  0.084381978 -0.000509564
     0.031593961  0.088357706 14.610067751    -0.000127582 -0.000387110  0.068448569

  length of vectors
    13.773766640 13.659566866 14.610369091     0.083682540  0.084384238  0.068449783


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.123E+04 -.728E+03 0.311E+03   -.124E+04 0.734E+03 -.309E+03   0.396E+01 -.651E+01 -.173E+01
   -.193E+03 0.160E+03 -.190E+03   0.197E+03 -.154E+03 0.191E+03   -.374E+01 -.590E+01 -.142E+01
   -.242E+03 0.149E+03 -.166E+03   0.247E+03 -.141E+03 0.168E+03   -.546E+01 -.796E+01 -.216E+01
   0.255E+03 -.176E+03 0.107E+03   -.260E+03 0.168E+03 -.109E+03   0.539E+01 0.828E+01 0.198E+01
   -.975E+02 -.177E+03 0.252E+03   0.954E+02 0.172E+03 -.254E+03   0.209E+01 0.470E+01 0.193E+01
   0.271E+03 -.158E+03 0.178E+03   -.274E+03 0.150E+03 -.177E+03   0.306E+01 0.778E+01 -.147E+01
   0.137E+03 0.190E+03 0.313E+03   -.139E+03 -.197E+03 -.311E+03   0.241E+01 0.626E+01 -.193E+01
   -.297E+03 0.919E+02 -.240E+03   0.300E+03 -.863E+02 0.238E+03   -.288E+01 -.568E+01 0.247E+01
   -.242E+03 0.160E+03 -.241E+03   0.245E+03 -.152E+03 0.239E+03   -.302E+01 -.790E+01 0.150E+01
   -.187E+03 -.124E+03 0.139E+03   0.186E+03 0.123E+03 -.138E+03   0.630E+00 0.132E+01 -.112E+01
   0.285E+03 -.355E+02 0.163E+03   -.284E+03 0.352E+02 -.162E+03   -.305E+00 0.272E+00 -.108E+01
   -.755E+02 0.182E+03 0.167E+03   0.717E+02 -.185E+03 -.171E+03   0.380E+01 0.354E+01 0.381E+01
   -.290E+03 0.387E+02 -.131E+03   0.290E+03 -.387E+02 0.130E+03   0.592E+00 -.237E-01 0.125E+01
   0.796E+02 -.117E+03 -.858E+02   -.761E+02 0.119E+03 0.886E+02   -.350E+01 -.211E+01 -.271E+01
   0.181E+03 0.900E+02 -.791E+02   -.181E+03 -.887E+02 0.783E+02   -.617E+00 -.138E+01 0.902E+00
   -.404E+02 0.286E+03 0.124E+03   0.345E+02 -.284E+03 -.127E+03   0.591E+01 -.213E+01 0.313E+01
   -.231E+03 -.206E+03 0.118E+03   0.235E+03 0.203E+03 -.110E+03   -.368E+01 0.308E+01 -.815E+01
   -.218E+03 -.143E+03 0.274E+03   0.221E+03 0.143E+03 -.267E+03   -.257E+01 0.518E+00 -.764E+01
   -.546E+01 0.348E+03 0.246E+03   0.415E+01 -.340E+03 -.247E+03   0.134E+01 -.726E+01 0.132E+01
   -.212E+01 -.341E+03 -.229E+03   0.427E+01 0.333E+03 0.230E+03   -.213E+01 0.829E+01 -.161E+01
   0.237E+03 0.147E+03 -.274E+03   -.240E+03 -.147E+03 0.266E+03   0.282E+01 -.684E+00 0.804E+01
   0.527E+02 -.276E+03 -.193E+03   -.468E+02 0.274E+03 0.197E+03   -.594E+01 0.193E+01 -.361E+01
   0.161E+03 0.297E+03 -.347E+03   -.163E+03 -.293E+03 0.340E+03   0.228E+01 -.372E+01 0.652E+01
   -.551E+01 -.925E+02 -.652E+02   0.541E+01 0.931E+02 0.655E+02   -.557E-01 -.533E+00 -.179E+00
   -.119E+02 -.129E+03 -.120E+03   0.121E+02 0.128E+03 0.124E+03   -.420E+00 0.158E+01 -.445E+01
   0.147E+03 0.373E+02 -.101E+03   -.151E+03 -.378E+02 0.988E+02   0.356E+01 0.581E+00 0.274E+01
   0.133E+03 0.346E+02 -.787E+02   -.136E+03 -.328E+02 0.750E+02   0.233E+01 -.181E+01 0.393E+01
   0.682E+02 -.311E+02 -.347E+02   -.667E+02 0.332E+02 0.317E+02   -.175E+01 -.225E+01 0.329E+01
   -.688E+02 -.138E+03 -.153E+03   0.700E+02 0.138E+03 0.158E+03   -.137E+01 0.484E+00 -.488E+01
   -.939E+02 0.755E+02 -.649E+02   0.934E+02 -.751E+02 0.647E+02   0.578E+00 -.395E+00 0.212E+00
   0.215E+02 0.153E+03 0.505E+02   -.228E+02 -.152E+03 -.547E+02   0.146E+01 -.865E+00 0.438E+01
   -.132E+03 -.397E+02 0.440E+02   0.134E+03 0.378E+02 -.402E+02   -.234E+01 0.172E+01 -.411E+01
   0.126E+02 0.115E+03 0.123E+03   -.128E+02 -.114E+03 -.127E+03   0.274E+00 -.138E+01 0.461E+01
   0.161E+02 0.103E+03 0.876E+02   -.163E+02 -.104E+03 -.877E+02   0.181E+00 0.527E+00 0.417E-01
   -.155E+03 -.402E+02 0.111E+03   0.159E+03 0.406E+02 -.108E+03   -.340E+01 -.645E+00 -.275E+01
   0.911E+02 -.740E+02 0.872E+02   -.907E+02 0.737E+02 -.869E+02   -.298E+00 0.395E+00 -.200E+00
   -.106E+03 0.138E+02 0.708E+02   0.104E+03 -.157E+02 -.683E+02   0.176E+01 0.193E+01 -.272E+01
   -.157E+03 0.118E+02 -.205E+03   0.160E+03 -.368E+02 0.219E+03   -.312E+01 0.250E+02 -.144E+02
   -.129E+03 0.214E+01 -.285E+03   0.130E+03 -.309E+02 0.300E+03   -.115E+01 0.289E+02 -.154E+02
   0.186E+03 -.135E+03 -.320E+03   -.179E+03 0.148E+03 0.345E+03   -.744E+01 -.125E+02 -.255E+02
   -.228E+03 -.203E+02 0.214E+03   0.249E+03 0.215E+02 -.221E+03   -.208E+02 -.123E+01 0.754E+01
   0.158E+03 -.513E+01 0.157E+03   -.161E+03 0.327E+02 -.170E+03   0.361E+01 -.277E+02 0.132E+02
   0.157E+03 -.141E+03 -.268E+03   -.147E+03 0.157E+03 0.288E+03   -.104E+02 -.152E+02 -.203E+02
   -.787E+02 -.135E+03 0.153E+03   0.105E+03 0.124E+03 -.155E+03   -.264E+02 0.107E+02 0.258E+01
   0.225E+02 -.219E+03 -.240E+03   -.153E+01 0.237E+03 0.259E+03   -.210E+02 -.187E+02 -.187E+02
   0.161E+03 -.135E+02 0.230E+03   -.164E+03 0.380E+02 -.245E+03   0.332E+01 -.246E+02 0.151E+02
   0.130E+03 -.815E+01 0.298E+03   -.131E+03 0.369E+02 -.314E+03   0.141E+01 -.290E+02 0.159E+02
   -.206E+03 0.415E+02 -.336E+03   0.210E+03 -.687E+02 0.352E+03   -.426E+01 0.273E+02 -.159E+02
   -.261E+03 0.544E+02 0.197E+03   0.282E+03 -.515E+02 -.199E+03   -.213E+02 -.287E+01 0.217E+01
   0.209E+03 -.241E+02 -.189E+03   -.228E+03 0.217E+02 0.191E+03   0.189E+02 0.251E+01 -.288E+01
   -.148E+03 0.128E+03 0.226E+03   0.138E+03 -.143E+03 -.246E+03   0.103E+02 0.155E+02 0.203E+02
   0.246E+03 0.252E+02 -.268E+03   -.267E+03 -.264E+02 0.276E+03   0.211E+02 0.121E+01 -.830E+01
   -.451E+02 0.203E+03 0.267E+03   0.241E+02 -.219E+03 -.287E+03   0.210E+02 0.160E+02 0.207E+02
   0.832E+02 0.154E+03 -.120E+03   -.111E+03 -.144E+03 0.122E+03   0.279E+02 -.936E+01 -.183E+01
   -.232E+03 0.144E+03 0.348E+03   0.224E+03 -.158E+03 -.372E+03   0.786E+01 0.147E+02 0.246E+02
   -.172E+03 -.271E+03 0.943E+02   0.165E+03 0.301E+03 -.865E+02   0.705E+01 -.303E+02 -.788E+01
   -.168E+03 -.306E+03 0.488E+02   0.160E+03 0.338E+03 -.431E+02   0.791E+01 -.326E+02 -.576E+01
   0.406E+03 -.534E+02 -.723E+01   -.433E+03 0.389E+02 0.205E+02   0.276E+02 0.145E+02 -.133E+02
   -.212E+03 0.317E+03 -.163E+03   0.224E+03 -.329E+03 0.175E+03   -.128E+02 0.126E+02 -.114E+02
   -.180E+03 -.349E+03 0.361E+02   0.167E+03 0.380E+03 -.362E+02   0.136E+02 -.312E+02 0.444E-01
   0.386E+03 -.194E+03 0.270E+01   -.413E+03 0.192E+03 0.115E+02   0.271E+02 0.185E+01 -.143E+02
   -.212E+03 0.243E+03 -.138E+03   0.222E+03 -.253E+03 0.148E+03   -.989E+01 0.109E+02 -.109E+02
   0.236E+03 -.295E+03 0.758E+02   -.263E+03 0.295E+03 -.614E+02   0.269E+02 0.500E-01 -.145E+02
   -.585E+02 0.285E+03 0.462E+02   0.793E+02 -.289E+03 -.314E+02   -.209E+02 0.411E+01 -.148E+02
   0.218E+03 -.315E+03 0.139E+03   -.230E+03 0.328E+03 -.151E+03   0.124E+02 -.126E+02 0.122E+02
   -.391E+03 0.207E+03 -.348E+02   0.422E+03 -.204E+03 0.236E+02   -.306E+02 -.287E+01 0.112E+02
   0.202E+03 -.101E+03 0.203E+03   -.213E+03 0.109E+03 -.213E+03   0.101E+02 -.842E+01 0.977E+01
   0.673E+02 -.299E+03 -.181E+02   -.886E+02 0.306E+03 0.240E+01   0.213E+02 -.687E+01 0.157E+02
   -.384E+03 0.504E+02 0.183E+02   0.410E+03 -.352E+02 -.313E+02   -.254E+02 -.152E+02 0.130E+02
   -.379E+03 0.187E+03 -.245E+02   0.406E+03 -.187E+03 0.873E+01   -.268E+02 -.279E+00 0.159E+02
   0.138E+03 0.362E+03 -.165E+03   -.126E+03 -.393E+03 0.164E+03   -.121E+02 0.310E+02 0.114E+01
   0.192E+03 0.284E+03 -.766E+02   -.185E+03 -.314E+03 0.688E+02   -.667E+01 0.304E+02 0.794E+01
   0.168E+03 0.275E+03 -.356E+02   -.160E+03 -.308E+03 0.304E+02   -.801E+01 0.330E+02 0.527E+01
   0.869E+02 -.106E+03 -.305E+03   -.658E+02 0.112E+03 0.329E+03   -.211E+02 -.591E+01 -.242E+02
   0.502E+02 -.242E+03 -.334E+03   -.268E+02 0.254E+03 0.354E+03   -.234E+02 -.120E+02 -.198E+02
   0.102E+03 0.107E+03 -.318E+03   -.114E+03 -.862E+02 0.337E+03   0.117E+02 -.208E+02 -.183E+02
   -.271E+02 0.273E+03 0.284E+03   0.316E+01 -.287E+03 -.308E+03   0.240E+02 0.137E+02 0.240E+02
   -.108E+03 -.144E+03 0.214E+03   0.123E+03 0.122E+03 -.229E+03   -.146E+02 0.222E+02 0.147E+02
   0.103E+03 0.145E+03 -.286E+03   -.118E+03 -.123E+03 0.300E+03   0.147E+02 -.215E+02 -.146E+02
   -.692E+02 0.137E+03 0.330E+03   0.472E+02 -.142E+03 -.353E+03   0.221E+02 0.576E+01 0.231E+02
   0.115E+03 0.866E+02 -.188E+03   -.136E+03 -.726E+02 0.200E+03   0.213E+02 -.141E+02 -.121E+02
   -.133E+03 -.115E+03 0.230E+03   0.153E+03 0.100E+03 -.243E+03   -.197E+02 0.149E+02 0.124E+02
   -.108E+03 -.113E+03 0.336E+03   0.121E+03 0.937E+02 -.356E+03   -.132E+02 0.198E+02 0.197E+02
   0.222E+02 -.261E+03 -.362E+03   0.220E+01 0.276E+03 0.385E+03   -.245E+02 -.144E+02 -.234E+02
   -.467E+02 0.240E+03 0.350E+03   0.237E+02 -.253E+03 -.371E+03   0.230E+02 0.130E+02 0.207E+02
   0.235E+03 -.970E+02 0.374E+03   -.247E+03 0.945E+02 -.395E+03   0.121E+02 0.259E+01 0.219E+02
   -.197E+03 0.749E+02 -.366E+03   0.207E+03 -.731E+02 0.385E+03   -.100E+02 -.179E+01 -.191E+02
   0.444E+02 0.464E+01 0.504E+03   -.553E+02 -.499E+01 -.527E+03   0.109E+02 0.318E+00 0.226E+02
   0.179E+03 -.167E+02 0.300E+03   -.175E+03 0.366E+02 -.322E+03   -.482E+01 -.200E+02 0.218E+02
   -.200E+03 0.322E+02 -.287E+03   0.198E+03 -.533E+02 0.309E+03   0.183E+01 0.212E+02 -.227E+02
   -.229E+03 0.940E+02 -.406E+03   0.241E+03 -.919E+02 0.428E+03   -.125E+02 -.214E+01 -.220E+02
   0.138E+03 -.242E+03 -.696E+02   -.142E+03 0.257E+03 0.492E+02   0.403E+01 -.145E+02 0.205E+02
   0.144E+03 -.302E+03 -.217E+03   -.150E+03 0.319E+03 0.209E+03   0.687E+01 -.171E+02 0.755E+01
   0.144E+03 0.275E+03 -.811E+02   -.144E+03 -.292E+03 0.551E+02   0.232E+00 0.161E+02 0.261E+02
   -.490E+03 0.358E+02 0.501E+02   0.512E+03 -.405E+02 -.576E+02   -.223E+02 0.477E+01 0.757E+01
   0.182E+03 0.342E+03 -.154E+02   -.188E+03 -.366E+03 -.904E+01   0.608E+01 0.242E+02 0.245E+02
   0.831E+02 0.270E+03 0.120E+02   -.850E+02 -.294E+03 -.342E+02   0.190E+01 0.247E+02 0.223E+02
   -.371E+03 0.607E+02 -.686E+02   0.396E+03 -.670E+02 0.501E+02   -.251E+02 0.634E+01 0.187E+02
   -.403E+03 0.482E+02 0.102E+03   0.420E+03 -.518E+02 -.110E+03   -.171E+02 0.358E+01 0.727E+01
   -.489E+02 -.283E+03 -.237E+03   0.497E+02 0.294E+03 0.229E+03   -.825E+00 -.118E+02 0.770E+01
   0.428E+03 -.493E+02 -.119E+03   -.446E+03 0.533E+02 0.127E+03   0.181E+02 -.406E+01 -.727E+01
   -.896E+02 0.315E+03 0.162E+03   0.899E+02 -.332E+03 -.153E+03   -.295E+00 0.171E+02 -.822E+01
   0.398E+03 0.119E+03 -.144E+03   -.418E+03 -.114E+03 0.152E+03   0.198E+02 -.572E+01 -.762E+01
   0.372E+03 -.735E+02 0.104E+03   -.397E+03 0.801E+02 -.859E+02   0.252E+02 -.661E+01 -.184E+02
   -.141E+03 0.249E+03 0.975E+02   0.146E+03 -.264E+03 -.771E+02   -.528E+01 0.145E+02 -.205E+02
   -.136E+03 0.274E+03 0.202E+03   0.142E+03 -.290E+03 -.194E+03   -.623E+01 0.160E+02 -.762E+01
   -.177E+03 -.344E+03 -.728E+01   0.183E+03 0.369E+03 0.312E+02   -.582E+01 -.251E+02 -.239E+02
   -.105E+03 -.258E+03 0.583E+02   0.107E+03 0.281E+03 -.356E+02   -.174E+01 -.230E+02 -.227E+02
   -.155E+03 -.270E+03 0.667E+02   0.156E+03 0.285E+03 -.407E+02   -.961E+00 -.150E+02 -.261E+02
 -----------------------------------------------------------------------------------------------
   0.408E+01 0.169E+01 -.136E+00   0.199E-12 0.341E-12 -.173E-11   -.432E+01 -.164E+01 0.547E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.40548      6.70515      3.96261        -0.049903     -0.046928      0.057750
      1.53505      5.26269     11.34992         0.044580     -0.025810     -0.017886
      8.46134      1.28833      6.42782         0.002391      0.024399     -0.000474
     -1.49044     10.67028      8.25592         0.002269      0.010891     -0.036308
      5.43535      6.71162      3.37827         0.047274      0.088334      0.012008
     -3.02273      8.01485      8.14078        -0.000109     -0.048077      0.024613
      3.83612      4.10124      3.37278         0.013954     -0.052741      0.009383
      3.18882      7.88664     11.33014         0.017722      0.005000     -0.047262
      9.97851      3.94419      6.56670        -0.003742      0.048441     -0.126319
     -3.67143     11.88868     13.13259        -0.001261     -0.022809     -0.004419
     -1.51810      2.77442     13.04105         0.005851     -0.022485     -0.017654
      5.38676      9.18820     13.22173        -0.023458      0.010189     -0.035449
     -5.26142      9.18323      1.63628         0.070961     -0.019717      0.018409
      1.57417      2.77056      1.52313         0.044276      0.056434      0.048032
     10.63795      0.08720      1.54996         0.036836     -0.010952      0.040786
     -1.51520      5.28012      8.18758        -0.004079      0.035979     -0.026767
      3.15514      7.86523      8.25479         0.030770     -0.046002     -0.004702
     10.01743      3.92308      3.39482        -0.022025     -0.001279      0.056709
      5.35119      1.36991      3.38510         0.029156      0.063958     -0.010145
      1.65278     10.64873     11.28535         0.022672     -0.034193      0.043236
     -3.04965      8.05305     11.29622        -0.010105      0.001258     -0.022047
      8.48317      6.67245      6.51683         0.019719     -0.031266     -0.059899
      3.82037      4.11019      6.48792         0.023145      0.099688     -0.004376
     -1.49838      2.70268      1.61721        -0.148210      0.019921      0.094865
     -1.44087     10.75017     11.37808        -0.151133     -0.019548      0.059253
     -1.48575      5.31841     11.39586        -0.015364      0.042034     -0.003995
      5.39322      1.32216      6.48640        -0.017495      0.047574     -0.012116
      5.45233      9.21464      1.71923        -0.146046     -0.080953      0.140558
      5.43459      6.76811      6.53422        -0.068774     -0.048840     -0.041063
     -3.69771     11.84132      1.59262         0.064892     -0.021160     -0.050543
      1.53667      5.17203      8.22242         0.060194      0.045507     -0.024112
      1.57594     10.64358      8.19321         0.119139     -0.201240     -0.178253
      8.41976      1.22998      3.29903         0.051295      0.116853     -0.074428
      8.47699      9.27161     13.08787         0.058678     -0.006141     -0.084591
      8.45158      6.64496      3.30110         0.042513     -0.175168     -0.004523
     10.67485      0.15346     13.09464         0.074211      0.030863      0.064284
      1.55096      2.79526     13.00419         0.066033     -0.028437     -0.065615
     11.79428      1.32729      1.92441         0.008232      0.016937     -0.023156
     -1.89719      9.34197     11.69246         0.020573      0.066536     -0.004686
      0.00863      5.50970     11.86864        -0.015749     -0.004100      0.007159
     -1.83493      6.94815      7.96234        -0.016131     -0.016707      0.022212
      1.97294      6.60548      7.95432        -0.016770     -0.080414      0.023323
      6.89278      1.56066      6.83477         0.012109     -0.009163      0.015950
      4.89312     10.87652     13.13564        -0.017423     -0.003529      0.032917
      6.86324      9.62341      2.11481         0.023553      0.015066      0.009459
     -4.81946     10.64452     12.75655        -0.006597     -0.024833     -0.006372
      8.86856      2.63971      2.97874        -0.017737     -0.118087     -0.005765
      5.00921      5.34254      6.86734        -0.026627      0.026247     -0.019840
      5.04370      3.04030      3.34056        -0.016289     -0.028700      0.027843
      2.01969      8.99816     11.37027         0.008733      0.021425     -0.018342
      0.07660     10.39873      7.85170        -0.019145      0.018992      0.017717
      8.78887      5.00458      6.76824         0.020581     -0.001365      0.007673
      0.13608      2.45268     12.55746         0.012250      0.015295      0.008918
      2.04077      1.07329      1.55651        -0.019657     -0.012261     -0.019715
      6.95433      6.41243      2.85805         0.007278      0.008886     -0.053406
     11.40130      3.77054      2.36398         0.078378     -0.063380     -0.076145
     -2.31147     11.79607     12.04856         0.052724     -0.060426     -0.032989
     -2.08127      4.18234     12.20932         0.010871      0.008710      0.005151
     11.22127      4.18528      7.52406         0.019130      0.025335      0.035023
      4.43221      7.78026      7.05924         0.054433     -0.041366     -0.043380
      4.89258      0.24137      7.47171         0.017473     -0.012584      0.010681
      4.34501      8.15449     12.38874         0.013164      0.030815      0.023859
      4.96055      8.11663      2.71066        -0.026287      0.082819     -0.078349
      4.29483      0.38749      2.45405        -0.032263      0.010833     -0.010275
     -4.25029      7.77175      7.16394         0.026161      0.006859      0.015582
      2.10488      3.91558     12.07652        -0.039406      0.012427      0.001140
      2.65398      3.76105      2.36791        -0.042976     -0.066846     -0.059868
      2.67957     11.67933     12.21103        -0.049661     -0.043612     -0.053601
      9.00349      7.80893      2.50034        -0.000667      0.031077     -0.036633
      2.07315     11.70182      7.17893        -0.022858     -0.000314      0.022570
      2.52805      4.16838      7.65347        -0.020378      0.037697      0.027869
     -4.43273      8.19738     12.33615        -0.015238      0.051348      0.017831
      9.28971      0.18147      2.64065         0.008982      0.011372      0.012051
     -0.06516      2.84350      2.10120         0.056161     -0.002925     -0.036100
      0.00041     10.97083     11.76354         0.072750      0.005501      0.021071
     -2.20584      6.59644     11.74328         0.021113     -0.025205     -0.014206
      0.15126      4.91587      7.69889        -0.041949      0.005227      0.008248
      2.33365      9.38002      7.92040        -0.140243      0.257247      0.052373
      4.63089      2.57751      6.77938         0.045279     -0.099683     -0.022482
      7.03269      9.13092     12.64185        -0.033329      0.008623      0.019467
      4.49535     10.36495      1.91410         0.060449     -0.055915     -0.038229
      2.46816      1.61520     12.78454        -0.053925      0.056322      0.030143
      9.20341      5.39057      2.92210        -0.089276      0.140525      0.026062
      6.82551      7.04592      7.03123         0.008873      0.036707      0.025667
      6.98308      1.00430      2.89558        -0.045768     -0.007028     -0.013312
     -2.38796      9.50322      7.73686         0.017709      0.038854      0.006232
      2.47117      6.46047     11.74534        -0.016269     -0.010266     -0.009509
      4.46645      5.55788      2.89327        -0.033892     -0.026273     -0.047814
     11.30472      1.46191     12.63016        -0.004942     -0.039093      0.013856
     -4.25998     10.51300      2.08472        -0.022638      0.004973     -0.008776
      9.36058      2.44805      6.96267        -0.040848     -0.064083      0.018177
     -1.59082      2.98655      0.12089         0.031217     -0.012394      0.023287
     -1.57552     11.00998      9.83583         0.016087     -0.010769     -0.023082
     -1.47768      4.97514      9.93496         0.007296      0.000549      0.001633
      3.76116      7.74623      9.83376        -0.014510      0.000910      0.052151
      5.26034      0.80782      5.07541         0.017100      0.001311      0.028225
      5.39951      8.64629      0.31815         0.006697      0.000206     -0.000432
     -3.15178     11.68126      0.16539        -0.042770     -0.010127      0.058888
     10.42582      3.83404      5.02797        -0.029681     -0.012244      0.059086
      5.45435      6.93915      4.97483        -0.020968     -0.014107      0.076914
     -3.49012      8.14342      9.67025         0.016418      0.005600      0.012999
      1.53163      4.91690      9.76764         0.001425      0.021896      0.028063
      3.28835      4.29704      4.87809         0.025592      0.006950     -0.019988
     10.12024      0.31311     14.51867         0.011746      0.007435     -0.024597
      8.60374      9.00484     14.58508        -0.005568      0.040020      0.050139
      8.53878      0.98267      4.84134        -0.008858      0.008968      0.048089
      1.71242     11.19465      9.58787        -0.004305      0.022070      0.049958
      1.58762      3.31028     14.42676        -0.020368     -0.007027      0.010742
      8.45796      6.96209      4.76805        -0.005396      0.012683      0.017717
 -----------------------------------------------------------------------------------
    total drift:                               -0.244614      0.044388      0.411161


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.66742159 eV

  energy  without entropy=    -1008.66742159  energy(sigma->0) =    -1008.66742159
 


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


    POTLOK:  cpu time      2.3029: real time      2.3093


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


 stress matrix after NEB project (eV)
     -2.42831      0.71683      0.60835
      0.71413     -3.73153     -0.08466
      0.60905     -0.08285     -2.19068
  FORCES: max atom, RMS     0.297636    0.082704
  FORCE total and by dimension    0.863458    0.257247
  Stress total and by dimension    5.137990    3.731530


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


    WAVPRE:  cpu time     11.9423: real time     12.1142
    FEWALD:  cpu time      0.0020: real time      0.0021
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45328.79 KBytes
  max/ min on nodes  :       1622.03       1000.38

    ORTHCH:  cpu time      0.1585: real time      0.1589
    POTLOK:  cpu time      2.3480: real time      2.3543
    EDDIAG:  cpu time      0.5245: real time      0.5258
     LOOP+:  cpu time     52.6320: real time     52.9240


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




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


    TRIAL :  cpu time      2.8770: real time      2.8841
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8859: real time      2.8931

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.1079789E+00  (-0.1327779E+01)
 number of electron     770.9999923 magnetization      -1.0000000
 augmentation part      164.3683492 magnetization       0.0530636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65406.56033587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4550.39372863
  PAW double counting   =     84461.86469496   -91895.25482468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21798.08005536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55944236 eV

  energy without entropy =    -1008.55944236  energy(sigma->0) =    -1008.55944236


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




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


    TRIAL :  cpu time      3.3958: real time      3.4044
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3970: real time      3.4058

 eigenvalue-minimisations  :  3910
 total energy-change (2. order) :-0.1338511E+00  (-0.1338510E+00)
 number of electron     770.9999923 magnetization      -1.0000000
 augmentation part      164.3683492 magnetization       0.0530636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65406.56033587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4550.39372863
  PAW double counting   =     84461.86469496   -91895.25482468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21798.21390649
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.69329349 eV

  energy without entropy =    -1008.69329349  energy(sigma->0) =    -1008.69329349


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




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


    TRIAL :  cpu time      3.1930: real time      3.2010
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1941: real time      3.2024

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.5443806E-02  (-0.5443806E-02)
 number of electron     770.9999923 magnetization      -1.0000000
 augmentation part      164.3683492 magnetization       0.0530636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65406.56033587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4550.39372863
  PAW double counting   =     84461.86469496   -91895.25482468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21798.21935030
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.69873730 eV

  energy without entropy =    -1008.69873730  energy(sigma->0) =    -1008.69873730


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




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


    TRIAL :  cpu time      3.5977: real time      3.6067
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.5986: real time      3.6080

 eigenvalue-minimisations  :  3940
 total energy-change (2. order) :-0.7419797E-03  (-0.7419796E-03)
 number of electron     770.9999923 magnetization      -1.0000000
 augmentation part      164.3683492 magnetization       0.0530636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65406.56033587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4550.39372863
  PAW double counting   =     84461.86469496   -91895.25482468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21798.22009228
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.69947928 eV

  energy without entropy =    -1008.69947928  energy(sigma->0) =    -1008.69947928


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




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


    TRIAL :  cpu time      3.2066: real time      3.2145
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      3.3629: real time      3.3715

 eigenvalue-minimisations  :  3370
 total energy-change (2. order) :-0.1490615E-03  (-0.1490616E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4734955 magnetization       0.0512814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65406.56033587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4550.39372863
  PAW double counting   =     84461.86469496   -91895.25482468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21798.22024134
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.69962834 eV

  energy without entropy =    -1008.69962834  energy(sigma->0) =    -1008.69962834


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




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


    POTLOK:  cpu time      0.4658: real time      0.4669
    SETDIJ:  cpu time      1.7701: real time      1.7744
    TRIAL :  cpu time      1.8668: real time      1.8723
    CORREC:  cpu time     12.6896: real time     12.7217
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time     16.9510: real time     17.0014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2318212E+00  (-0.2849660E-01)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4760073 magnetization       0.0512115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65267.52708127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.46065189
  PAW double counting   =     84794.45788104   -92235.67974198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21921.25686672
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.46780709 eV

  energy without entropy =    -1008.46780709  energy(sigma->0) =    -1008.46780709


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




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


    POTLOK:  cpu time      0.4511: real time      0.4522
    SETDIJ:  cpu time      1.8567: real time      1.8612
    TRIAL :  cpu time      1.9216: real time      1.9267
    CORREC:  cpu time     12.8253: real time     12.8575
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time     17.2075: real time     17.2510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3347579E-02  (-0.2375758E-01)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4799362 magnetization       0.0511051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65268.14360184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.48833325
  PAW double counting   =     84794.74175484   -92236.18432768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21920.45066320
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.47115467 eV

  energy without entropy =    -1008.47115467  energy(sigma->0) =    -1008.47115467


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




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


    POTLOK:  cpu time      0.4479: real time      0.4490
    SETDIJ:  cpu time      1.8043: real time      1.8086
    TRIAL :  cpu time      1.8328: real time      1.8377
    CORREC:  cpu time     12.7729: real time     12.8049
    CHARGE:  cpu time      0.1656: real time      0.1660
    --------------------------------------------
      LOOP:  cpu time     17.0245: real time     17.0676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4860052E-02  (-0.1895378E-01)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4858502 magnetization       0.0509497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65269.12005826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.53269386
  PAW double counting   =     84795.12786041   -92236.90950198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21919.18435871
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.47601472 eV

  energy without entropy =    -1008.47601472  energy(sigma->0) =    -1008.47601472


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




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


    POTLOK:  cpu time      0.4496: real time      0.4507
    SETDIJ:  cpu time      1.8907: real time      1.8952
    TRIAL :  cpu time      1.9284: real time      1.9335
    CORREC:  cpu time     12.7022: real time     12.7340
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time     17.1230: real time     17.1663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6495222E-02  (-0.1343935E-01)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4941877 magnetization       0.0507413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65270.62148728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.60213234
  PAW double counting   =     84795.57252965   -92237.85049761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21917.26253701
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.48250994 eV

  energy without entropy =    -1008.48250994  energy(sigma->0) =    -1008.48250994


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




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


    POTLOK:  cpu time      0.4492: real time      0.4503
    SETDIJ:  cpu time      1.8617: real time      1.8661
    TRIAL :  cpu time      1.9683: real time      1.9735
    CORREC:  cpu time     12.7831: real time     12.8152
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time     17.2145: real time     17.2578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7669817E-02  (-0.9429654E-02)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.5047245 magnetization       0.0504994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65272.82103821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70678300
  PAW double counting   =     84795.87023350   -92238.81454588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21914.50896213
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.49017976 eV

  energy without entropy =    -1008.49017976  energy(sigma->0) =    -1008.49017976


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




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


    POTLOK:  cpu time      0.4986: real time      0.4999
    SETDIJ:  cpu time      1.8221: real time      1.8265
    TRIAL :  cpu time      1.8666: real time      1.8715
    CORREC:  cpu time     12.6590: real time     12.6908
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time     16.9986: real time     17.0418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7732508E-02  (-0.1013702E-01)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.5158721 magnetization       0.0502987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65275.81057199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85606047
  PAW double counting   =     84795.42524876   -92239.12723167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21910.91876781
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.49791227 eV

  energy without entropy =    -1008.49791227  energy(sigma->0) =    -1008.49791227


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




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


    POTLOK:  cpu time      0.4485: real time      0.4496
    SETDIJ:  cpu time      1.8210: real time      1.8254
    TRIAL :  cpu time      1.8708: real time      1.8756
    CORREC:  cpu time     13.0817: real time     13.1144
    CHARGE:  cpu time      0.1623: real time      0.1627
    --------------------------------------------
      LOOP:  cpu time     17.3852: real time     17.4291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7399548E-02  (-0.3837262E-01)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.5255500 magnetization       0.0502532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65279.47620230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.05521079
  PAW double counting   =     84792.94424222   -92237.23461204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21906.87130044
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.50531182 eV

  energy without entropy =    -1008.50531182  energy(sigma->0) =    -1008.50531182


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




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


    POTLOK:  cpu time      0.4510: real time      0.4521
    SETDIJ:  cpu time      1.8713: real time      1.8758
    TRIAL :  cpu time      1.9206: real time      1.9257
    CORREC:  cpu time     12.7578: real time     12.7900
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time     17.1521: real time     17.1958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9326025E-02  (-0.4590826E-01)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.5368007 magnetization       0.0503914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65283.65356029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.31267899
  PAW double counting   =     84786.45450851   -92230.77299527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21902.93261974
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.51463784 eV

  energy without entropy =    -1008.51463784  energy(sigma->0) =    -1008.51463784


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




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


    POTLOK:  cpu time      0.4481: real time      0.4491
    SETDIJ:  cpu time      1.8490: real time      1.8534
    TRIAL :  cpu time      1.9227: real time      1.9278
    CORREC:  cpu time     12.7737: real time     12.8057
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time     17.1462: real time     17.1893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1347887E-01  (-0.2710873E-01)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.5622700 magnetization       0.0504573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65289.13862978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67885813
  PAW double counting   =     84774.54022201   -92218.34144252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21898.34447450
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.52811671 eV

  energy without entropy =    -1008.52811671  energy(sigma->0) =    -1008.52811671


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




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


    POTLOK:  cpu time      0.4551: real time      0.4562
    SETDIJ:  cpu time      1.8396: real time      1.8440
    TRIAL :  cpu time      1.8426: real time      1.8474
    CORREC:  cpu time     12.8497: real time     12.8820
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time     17.1390: real time     17.1824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1710283E-01  (-0.2692156E-02)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.5741389 magnetization       0.0513586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65298.49667329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27058650
  PAW double counting   =     84758.14079586   -92201.81033458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21889.72694399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.54521954 eV

  energy without entropy =    -1008.54521954  energy(sigma->0) =    -1008.54521954


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




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


    POTLOK:  cpu time      0.4853: real time      0.4865
    SETDIJ:  cpu time      1.9466: real time      1.9513
    TRIAL :  cpu time      2.0587: real time      2.0641
    CORREC:  cpu time      3.3036: real time      3.3123
    CHARGE:  cpu time      0.1712: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      7.9666: real time      7.9870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1428061E-01  (-0.1631211E-01)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.6376017 magnetization       0.0509445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65306.46817071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87901814
  PAW double counting   =     84730.85937128   -92172.26220878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21884.64486005
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.55950016 eV

  energy without entropy =    -1008.55950016  energy(sigma->0) =    -1008.55950016


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




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


    POTLOK:  cpu time      0.4683: real time      0.4695
    SETDIJ:  cpu time      1.8220: real time      1.8263
    TRIAL :  cpu time      1.8683: real time      1.8731
    CORREC:  cpu time      3.2307: real time      3.2388
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.5422: real time      7.5614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1623447E-01  (-0.3816887E-02)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.6313879 magnetization       0.0514741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65327.30118893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.11470369
  PAW double counting   =     84702.84376396   -92145.70556712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.60479619
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.57573463 eV

  energy without entropy =    -1008.57573463  energy(sigma->0) =    -1008.57573463


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




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


    POTLOK:  cpu time      0.4545: real time      0.4556
    SETDIJ:  cpu time      1.8068: real time      1.8111
    TRIAL :  cpu time      2.0246: real time      2.0298
    CORREC:  cpu time      3.2473: real time      3.2555
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.6922: real time      7.7119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3790141E-02  (-0.2509834E-02)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.6275821 magnetization       0.0514230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65329.54352565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.32425862
  PAW double counting   =     84689.32610197   -92130.60467848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.15903118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.57952477 eV

  energy without entropy =    -1008.57952477  energy(sigma->0) =    -1008.57952477


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




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


    POTLOK:  cpu time      0.5062: real time      0.5074
    SETDIJ:  cpu time      1.8250: real time      1.8293
    TRIAL :  cpu time      1.8405: real time      1.8454
    CORREC:  cpu time      3.1979: real time      3.2060
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.5219: real time      7.5409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2522469E-02  (-0.4338009E-02)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.6139248 magnetization       0.0511032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65332.17713185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.48815208
  PAW double counting   =     84682.98989457   -92124.01582665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.94448533
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.58204724 eV

  energy without entropy =    -1008.58204724  energy(sigma->0) =    -1008.58204724


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




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


    POTLOK:  cpu time      0.4547: real time      0.4558
    SETDIJ:  cpu time      1.8433: real time      1.8477
    TRIAL :  cpu time      1.9048: real time      1.9098
    CORREC:  cpu time      3.2783: real time      3.2866
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.6341: real time      7.6536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4496334E-02  (-0.2313556E-02)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.5790876 magnetization       0.0515194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65336.82856008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.74416911
  PAW double counting   =     84674.93567102   -92115.95462585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.56054773
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.58654357 eV

  energy without entropy =    -1008.58654357  energy(sigma->0) =    -1008.58654357


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




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


    POTLOK:  cpu time      0.4539: real time      0.4550
    SETDIJ:  cpu time      1.8507: real time      1.8551
    TRIAL :  cpu time      1.8728: real time      1.8778
    CORREC:  cpu time      3.2092: real time      3.2172
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.5397: real time      7.5590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2363495E-02  (-0.1059562E-02)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.5550144 magnetization       0.0516483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65335.96659476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.72752550
  PAW double counting   =     84668.80522893   -92108.23652435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21858.99589234
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.58890707 eV

  energy without entropy =    -1008.58890707  energy(sigma->0) =    -1008.58890707


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




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


    POTLOK:  cpu time      0.4497: real time      0.4508
    SETDIJ:  cpu time      1.8909: real time      1.8954
    TRIAL :  cpu time      1.8516: real time      1.8564
    CORREC:  cpu time      3.2151: real time      3.2231
    CHARGE:  cpu time      0.1598: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.5681: real time      7.5872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1106018E-02  (-0.1139681E-02)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.5266299 magnetization       0.0515226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65335.77963751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.71561915
  PAW double counting   =     84667.28844953   -92106.04998941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21859.84180480
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59001308 eV

  energy without entropy =    -1008.59001308  energy(sigma->0) =    -1008.59001308


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




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


    POTLOK:  cpu time      0.4928: real time      0.4940
    SETDIJ:  cpu time      1.8505: real time      1.8549
    TRIAL :  cpu time      1.8380: real time      1.8428
    CORREC:  cpu time      3.1884: real time      3.1973
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.5218: real time      7.5418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1256920E-02  (-0.9565780E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4971032 magnetization       0.0517391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65336.07979443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.71189883
  PAW double counting   =     84667.14508221   -92105.50974263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21859.93606395
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59127000 eV

  energy without entropy =    -1008.59127000  energy(sigma->0) =    -1008.59127000


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




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


    POTLOK:  cpu time      0.4550: real time      0.4562
    SETDIJ:  cpu time      1.8927: real time      1.8973
    TRIAL :  cpu time      1.9731: real time      1.9783
    CORREC:  cpu time      3.2156: real time      3.2237
    CHARGE:  cpu time      0.1630: real time      0.1634
    --------------------------------------------
      LOOP:  cpu time      7.7007: real time      7.7202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9899839E-03  (-0.8464752E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4713565 magnetization       0.0517864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65334.89822840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.65093797
  PAW double counting   =     84665.19246928   -92102.68007843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.93471036
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59225999 eV

  energy without entropy =    -1008.59225999  energy(sigma->0) =    -1008.59225999


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




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


    POTLOK:  cpu time      0.4592: real time      0.4603
    SETDIJ:  cpu time      1.8194: real time      1.8239
    TRIAL :  cpu time      1.8434: real time      1.8482
    CORREC:  cpu time      3.1941: real time      3.2021
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.4695: real time      7.4886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8487411E-03  (-0.4775281E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4594297 magnetization       0.0516198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65334.36947638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.62278500
  PAW double counting   =     84663.17176777   -92100.05255006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.04298502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59310873 eV

  energy without entropy =    -1008.59310873  energy(sigma->0) =    -1008.59310873


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




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


    POTLOK:  cpu time      0.4532: real time      0.4543
    SETDIJ:  cpu time      1.8200: real time      1.8244
    TRIAL :  cpu time      1.9361: real time      1.9414
    CORREC:  cpu time      3.2145: real time      3.2240
    CHARGE:  cpu time      0.1579: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.5825: real time      7.6036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4787411E-03  (-0.3286555E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4520893 magnetization       0.0513402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65334.87645479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.64523421
  PAW double counting   =     84662.29686342   -92099.04271186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.69386841
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59358747 eV

  energy without entropy =    -1008.59358747  energy(sigma->0) =    -1008.59358747


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




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


    POTLOK:  cpu time      0.4651: real time      0.4662
    SETDIJ:  cpu time      1.8491: real time      1.8535
    TRIAL :  cpu time      1.8820: real time      1.8869
    CORREC:  cpu time      3.1925: real time      3.2005
    CHARGE:  cpu time      0.1517: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.5413: real time      7.5605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3377056E-03  (-0.3361428E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4425448 magnetization       0.0510344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65335.72249285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.68899361
  PAW double counting   =     84661.54124476   -92098.16491675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.01410390
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59392518 eV

  energy without entropy =    -1008.59392518  energy(sigma->0) =    -1008.59392518


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




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


    POTLOK:  cpu time      0.4707: real time      0.4719
    SETDIJ:  cpu time      1.8321: real time      1.8365
    TRIAL :  cpu time      1.9166: real time      1.9218
    CORREC:  cpu time      3.3593: real time      3.3684
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.7309: real time      7.7514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3763414E-03  (-0.3528681E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4329283 magnetization       0.0508111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65336.62336158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.74789534
  PAW double counting   =     84659.96934273   -92096.08528833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.68023963
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59430152 eV

  energy without entropy =    -1008.59430152  energy(sigma->0) =    -1008.59430152


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




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


    POTLOK:  cpu time      0.4764: real time      0.4775
    SETDIJ:  cpu time      1.8180: real time      1.8223
    TRIAL :  cpu time      1.8394: real time      1.8442
    CORREC:  cpu time      3.1468: real time      3.1547
    CHARGE:  cpu time      0.1514: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.4328: real time      7.4517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3695424E-03  (-0.2095734E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4282337 magnetization       0.0506911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65337.66927363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.81926266
  PAW double counting   =     84658.33653989   -92093.82132456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.33722537
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59467106 eV

  energy without entropy =    -1008.59467106  energy(sigma->0) =    -1008.59467106


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




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


    POTLOK:  cpu time      0.4549: real time      0.4560
    SETDIJ:  cpu time      1.9179: real time      1.9225
    TRIAL :  cpu time      1.8466: real time      1.8515
    CORREC:  cpu time      3.2522: real time      3.2604
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.6252: real time      7.6447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2219024E-03  (-0.9990375E-04)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4271246 magnetization       0.0506975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65338.69927586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.88163582
  PAW double counting   =     84657.80023424   -92092.97983008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.67500704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59489296 eV

  energy without entropy =    -1008.59489296  energy(sigma->0) =    -1008.59489296


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




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


    POTLOK:  cpu time      0.4569: real time      0.4580
    SETDIJ:  cpu time      1.8107: real time      1.8150
    TRIAL :  cpu time      1.8448: real time      1.8497
    CORREC:  cpu time      3.1912: real time      3.1992
    CHARGE:  cpu time      0.1574: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.4623: real time      7.4811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1090114E-03  (-0.1266442E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4247171 magnetization       0.0507717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65339.32705917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.91533134
  PAW double counting   =     84658.15308693   -92093.28869466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.12501636
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59500197 eV

  energy without entropy =    -1008.59500197  energy(sigma->0) =    -1008.59500197


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




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


    POTLOK:  cpu time      0.5347: real time      0.5360
    SETDIJ:  cpu time      1.9291: real time      1.9337
    TRIAL :  cpu time      1.8641: real time      1.8690
    CORREC:  cpu time      3.2328: real time      3.2409
    CHARGE:  cpu time      0.1603: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      7.7229: real time      7.7424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1269069E-03  (-0.1806994E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4173299 magnetization       0.0507745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65339.83199295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.94295849
  PAW double counting   =     84659.17626696   -92094.20316795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21859.75654339
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59512888 eV

  energy without entropy =    -1008.59512888  energy(sigma->0) =    -1008.59512888


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




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


    POTLOK:  cpu time      0.4643: real time      0.4654
    SETDIJ:  cpu time      1.8124: real time      1.8168
    TRIAL :  cpu time      1.9729: real time      1.9781
    CORREC:  cpu time      3.1476: real time      3.1555
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.5495: real time      7.5688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1520163E-03  (-0.6720252E-04)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4125984 magnetization       0.0506163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65340.23421267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.96886079
  PAW double counting   =     84661.31057259   -92095.96262491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21859.75522665
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59528090 eV

  energy without entropy =    -1008.59528090  energy(sigma->0) =    -1008.59528090


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




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


    POTLOK:  cpu time      0.4540: real time      0.4552
    SETDIJ:  cpu time      1.8188: real time      1.8232
    TRIAL :  cpu time      1.9073: real time      1.9123
    CORREC:  cpu time      3.1780: real time      3.1860
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.5100: real time      7.5293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6671157E-04  (-0.2658472E-04)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4104557 magnetization       0.0504207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65340.36433912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.97685944
  PAW double counting   =     84662.56750518   -92097.01411318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21859.83860989
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59534761 eV

  energy without entropy =    -1008.59534761  energy(sigma->0) =    -1008.59534761


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




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


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.7982: real time      1.8025
    TRIAL :  cpu time      1.8802: real time      1.8850
    CORREC:  cpu time      3.2099: real time      3.2179
    CHARGE:  cpu time      0.1691: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time      7.5172: real time      7.5361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2633799E-04  (-0.2465952E-04)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4080126 magnetization       0.0501230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65340.38898278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.97681439
  PAW double counting   =     84663.10907713   -92097.49766988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21859.87196277
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59537395 eV

  energy without entropy =    -1008.59537395  energy(sigma->0) =    -1008.59537395


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




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


    POTLOK:  cpu time      0.4669: real time      0.4680
    SETDIJ:  cpu time      1.8091: real time      1.8134
    TRIAL :  cpu time      1.9595: real time      1.9647
    CORREC:  cpu time      3.2356: real time      3.2438
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.6282: real time      7.6478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2666534E-04  (-0.4127205E-04)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4038863 magnetization       0.0496546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65340.34585101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.97189678
  PAW double counting   =     84663.60676565   -92097.95090109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21859.95466090
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59540061 eV

  energy without entropy =    -1008.59540061  energy(sigma->0) =    -1008.59540061


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




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


    POTLOK:  cpu time      0.4766: real time      0.4780
    SETDIJ:  cpu time      1.8325: real time      1.8369
    TRIAL :  cpu time      1.8422: real time      1.8470
    CORREC:  cpu time      3.1527: real time      3.1605
    CHARGE:  cpu time      0.1847: real time      0.1852
    --------------------------------------------
      LOOP:  cpu time      7.4898: real time      7.5091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4690280E-04  (-0.4856958E-04)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4024576 magnetization       0.0497463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65340.15172037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.95770718
  PAW double counting   =     84664.20773239   -92098.46765681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.21885986
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59544751 eV

  energy without entropy =    -1008.59544751  energy(sigma->0) =    -1008.59544751


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




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


    POTLOK:  cpu time      0.4630: real time      0.4642
    SETDIJ:  cpu time      1.8097: real time      1.8140
    TRIAL :  cpu time      1.8466: real time      1.8515
    CORREC:  cpu time      3.1936: real time      3.2016
    CHARGE:  cpu time      0.1538: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      7.4677: real time      7.4868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2464651E-04  (-0.3357063E-04)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4026261 magnetization       0.0497432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65339.83251085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.94250606
  PAW double counting   =     84663.86337387   -92098.04036742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.60582378
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59547216 eV

  energy without entropy =    -1008.59547216  energy(sigma->0) =    -1008.59547216


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




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


    POTLOK:  cpu time      0.4588: real time      0.4600
    SETDIJ:  cpu time      1.8405: real time      1.8449
    TRIAL :  cpu time      1.8710: real time      1.8759
    CORREC:  cpu time      3.2242: real time      3.2323
    CHARGE:  cpu time      0.1624: real time      0.1628
    --------------------------------------------
      LOOP:  cpu time      7.5578: real time      7.5771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3356578E-04  (-0.1648498E-04)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4027217 magnetization       0.0497568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65339.86564198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.94320808
  PAW double counting   =     84663.90487201   -92098.10908947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.54620433
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59550573 eV

  energy without entropy =    -1008.59550573  energy(sigma->0) =    -1008.59550573


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




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


    POTLOK:  cpu time      0.5427: real time      0.5441
    SETDIJ:  cpu time      1.8391: real time      1.8445
    TRIAL :  cpu time      1.8753: real time      1.8810
    CORREC:  cpu time     12.7805: real time     12.8126
    CHARGE:  cpu time      0.1555: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time     17.1943: real time     17.2396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1522779E-04  (-0.1262452E-04)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4015117 magnetization       0.0499232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65339.88764539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.94261535
  PAW double counting   =     84663.93316258   -92098.17601495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.48498851
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59552095 eV

  energy without entropy =    -1008.59552095  energy(sigma->0) =    -1008.59552095


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




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


    POTLOK:  cpu time      0.4746: real time      0.4758
    SETDIJ:  cpu time      1.8236: real time      1.8280
    TRIAL :  cpu time      1.9716: real time      1.9768
    CORREC:  cpu time      3.2841: real time      3.2925
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.7061: real time      7.7260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1016090E-04  (-0.6756965E-04)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4011590 magnetization       0.0499281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65339.67369498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.92620601
  PAW double counting   =     84663.64101121   -92097.93973548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.62664751
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59551079 eV

  energy without entropy =    -1008.59551079  energy(sigma->0) =    -1008.59551079


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




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


    POTLOK:  cpu time      0.4616: real time      0.4627
    SETDIJ:  cpu time      1.8686: real time      1.8731
    TRIAL :  cpu time      1.9016: real time      1.9067
    CORREC:  cpu time      3.2680: real time      3.2762
    CHARGE:  cpu time      0.1619: real time      0.1623
    --------------------------------------------
      LOOP:  cpu time      7.6625: real time      7.6823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6813483E-04  (-0.1550797E-04)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4008178 magnetization       0.0499477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65339.60348638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.92380170
  PAW double counting   =     84663.52147153   -92097.78135634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.73335940
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59557893 eV

  energy without entropy =    -1008.59557893  energy(sigma->0) =    -1008.59557893


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




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


    POTLOK:  cpu time      0.5484: real time      0.5497
    SETDIJ:  cpu time      1.8699: real time      1.8744
    TRIAL :  cpu time      1.9591: real time      1.9646
    CORREC:  cpu time      3.2818: real time      3.2902
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.8123: real time      7.8326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1597394E-04  (-0.5188512E-05)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4007144 magnetization       0.0499702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65339.53518408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.92164830
  PAW double counting   =     84663.38112399   -92097.59961544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.84091764
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59559490 eV

  energy without entropy =    -1008.59559490  energy(sigma->0) =    -1008.59559490


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




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


    POTLOK:  cpu time      0.4586: real time      0.4597
    SETDIJ:  cpu time      1.8435: real time      1.8481
    TRIAL :  cpu time      1.9311: real time      1.9364
    CORREC:  cpu time      3.1476: real time      3.1557
    EDDIAG:  cpu time      0.5201: real time      0.5214
    CHARGE:  cpu time      0.1497: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      8.0514: real time      8.0726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5484457E-05  (-0.4090451E-05)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4008696 magnetization       0.0500196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.40805076
  Ewald energy   TEWEN  =     -4127.60754240
  -Hartree energ DENC   =    -65339.51404992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.92131045
  PAW double counting   =     84663.29454582   -92097.49411914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.88063755
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59560039 eV

  energy without entropy =    -1008.59560039  energy(sigma->0) =    -1008.59560039


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


  average scaling for gradient   0.1857


 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 -85.8521       2 -53.7777       3 -54.1394       4 -54.1027       5 -54.0215
       6 -51.6657       7 -52.2397       8 -51.9278       9 -51.7237      10-106.0511
      11-105.8251      12-105.3772      13-105.7767      14-105.4233      15-105.9997
      16-104.7180      17-105.7426      18-105.5167      19-105.7155      20-105.5214
      21-105.3781      22-104.7465      23-105.8135      24 -84.8926      25 -85.4675
      26 -85.1717      27 -86.0537      28 -85.3956      29 -85.2512      30 -85.0030
      31 -85.2377      32 -85.9759      33 -85.5424      34 -84.8654      35 -85.2296
      36 -84.9849      37 -85.3831      38-125.3384      39-125.5420      40-126.1958
      41-123.5127      42-125.4767      43-126.8225      44-125.2415      45-125.4770
      46-125.3210      47-125.6696      48-125.4732      49-124.2162      50-123.9114
      51-126.7597      52-123.5553      53-125.5261      54-125.2075      55-126.2616
      56-125.1773      57-125.6361      58-125.3295      59-123.4321      60-125.3883
      61-126.7158      62-123.7780      63-126.4096      64-125.3586      65-123.4216
      66-126.2408      67-124.0381      68-125.2201      69-125.3246      70-126.6966
      71-125.4267      72-125.0923      73-125.6203      74-125.0263      75-125.4094
      76-125.3508      77-125.0173      78-126.0507      79-126.0137      80-125.0129
      81-125.6585      82-125.6751      83-125.4714      84-125.0042      85-125.5556
      86-125.0451      87-125.0126      88-125.3862      89-125.2747      90-125.2586
      91-125.0971      92-125.2504      93-126.5304      94-125.1374      95-123.8620
      96-125.9273      97-125.3812      98-125.3709      99-123.8075     100-126.3999
     101-123.6798     102-126.2645     103-124.2497     104-125.3284     105-125.2033
     106-126.6042     107-125.7435     108-125.3843     109-125.1866
 
 
 
 E-fermi :   1.1942     XC(G=0):  -6.5036     alpha+bet : -5.9188

 Fermi energy:         1.1941605893

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.0862      1.00000
      2    -140.0492      1.00000
      3    -139.9728      1.00000
      4    -139.7249      1.00000
      5    -138.1771      1.00000
      6    -137.8639      1.00000
      7    -137.6575      1.00000
      8    -137.5980      1.00000
      9    -113.1609      1.00000
     10    -106.8748      1.00000
     11    -106.8242      1.00000
     12    -106.6491      1.00000
     13    -106.6388      1.00000
     14    -106.6000      1.00000
     15    -106.5664      1.00000
     16    -106.5394      1.00000
     17    -106.3450      1.00000
     18    -106.3397      1.00000
     19    -106.2459      1.00000
     20    -106.2012      1.00000
     21    -106.1996      1.00000
     22    -105.5705      1.00000
     23    -105.5411      1.00000
     24     -94.3345      1.00000
     25     -94.3170      1.00000
     26     -94.2975      1.00000
     27     -94.2807      1.00000
     28     -94.2535      1.00000
     29     -94.2168      1.00000
     30     -94.2133      1.00000
     31     -94.2033      1.00000
     32     -94.1560      1.00000
     33     -93.9641      1.00000
     34     -93.9535      1.00000
     35     -93.9039      1.00000
     36     -92.4235      1.00000
     37     -92.3810      1.00000
     38     -92.3682      1.00000
     39     -92.1095      1.00000
     40     -92.0694      1.00000
     41     -92.0551      1.00000
     42     -91.9155      1.00000
     43     -91.8572      1.00000
     44     -91.8545      1.00000
     45     -91.8432      1.00000
     46     -91.7952      1.00000
     47     -91.7847      1.00000
     48     -69.0868      1.00000
     49     -69.0756      1.00000
     50     -69.0450      1.00000
     51     -66.6149      1.00000
     52     -66.6028      1.00000
     53     -66.5946      1.00000
     54     -66.5631      1.00000
     55     -66.5520      1.00000
     56     -66.5440      1.00000
     57     -66.3908      1.00000
     58     -66.3904      1.00000
     59     -66.3801      1.00000
     60     -66.3734      1.00000
     61     -66.3629      1.00000
     62     -66.3421      1.00000
     63     -66.3362      1.00000
     64     -66.3312      1.00000
     65     -66.3202      1.00000
     66     -66.3138      1.00000
     67     -66.3060      1.00000
     68     -66.2936      1.00000
     69     -66.2688      1.00000
     70     -66.2591      1.00000
     71     -66.2409      1.00000
     72     -66.1002      1.00000
     73     -66.0955      1.00000
     74     -66.0745      1.00000
     75     -66.0742      1.00000
     76     -66.0459      1.00000
     77     -66.0357      1.00000
     78     -66.0026      1.00000
     79     -65.9823      1.00000
     80     -65.9570      1.00000
     81     -65.9551      1.00000
     82     -65.9402      1.00000
     83     -65.9393      1.00000
     84     -65.9346      1.00000
     85     -65.8983      1.00000
     86     -65.8928      1.00000
     87     -65.3396      1.00000
     88     -65.3121      1.00000
     89     -65.3029      1.00000
     90     -65.2708      1.00000
     91     -65.2529      1.00000
     92     -65.2249      1.00000
     93     -25.6455      1.00000
     94     -25.3478      1.00000
     95     -25.0124      1.00000
     96     -24.9702      1.00000
     97     -24.9456      1.00000
     98     -24.8692      1.00000
     99     -24.7132      1.00000
    100     -24.6565      1.00000
    101     -24.5791      1.00000
    102     -24.5237      1.00000
    103     -24.3350      1.00000
    104     -24.2993      1.00000
    105     -24.2186      1.00000
    106     -24.1708      1.00000
    107     -23.8754      1.00000
    108     -23.3654      1.00000
    109     -23.2464      1.00000
    110     -23.2085      1.00000
    111     -23.1278      1.00000
    112     -22.9783      1.00000
    113     -22.8866      1.00000
    114     -22.8255      1.00000
    115     -22.6996      1.00000
    116     -22.6616      1.00000
    117     -22.5721      1.00000
    118     -22.5541      1.00000
    119     -22.5345      1.00000
    120     -22.4636      1.00000
    121     -22.3864      1.00000
    122     -22.3587      1.00000
    123     -22.3073      1.00000
    124     -22.2626      1.00000
    125     -22.2472      1.00000
    126     -22.2155      1.00000
    127     -22.1471      1.00000
    128     -22.1330      1.00000
    129     -22.1253      1.00000
    130     -22.1136      1.00000
    131     -22.0464      1.00000
    132     -22.0132      1.00000
    133     -21.9867      1.00000
    134     -21.9775      1.00000
    135     -21.9657      1.00000
    136     -21.9546      1.00000
    137     -21.9347      1.00000
    138     -21.9285      1.00000
    139     -21.8928      1.00000
    140     -21.8891      1.00000
    141     -21.8645      1.00000
    142     -21.8443      1.00000
    143     -21.7918      1.00000
    144     -21.7883      1.00000
    145     -21.7755      1.00000
    146     -21.7741      1.00000
    147     -21.7574      1.00000
    148     -21.7476      1.00000
    149     -21.7381      1.00000
    150     -21.6960      1.00000
    151     -21.6335      1.00000
    152     -21.6092      1.00000
    153     -21.0141      1.00000
    154     -20.7279      1.00000
    155     -20.5928      1.00000
    156     -20.4719      1.00000
    157     -20.3425      1.00000
    158     -20.2503      1.00000
    159     -20.0204      1.00000
    160     -19.9918      1.00000
    161     -19.8701      1.00000
    162     -19.7518      1.00000
    163     -19.7325      1.00000
    164     -19.5412      1.00000
    165     -14.0666      1.00000
    166     -13.3941      1.00000
    167     -13.2452      1.00000
    168     -13.1666      1.00000
    169     -12.9728      1.00000
    170     -12.5851      1.00000
    171     -12.2002      1.00000
    172     -12.1519      1.00000
    173     -12.0960      1.00000
    174     -12.0543      1.00000
    175     -11.8082      1.00000
    176     -11.7756      1.00000
    177     -11.7398      1.00000
    178     -11.4996      1.00000
    179     -11.3699      1.00000
    180     -10.8050      1.00000
    181     -10.7827      1.00000
    182     -10.7598      1.00000
    183     -10.6696      1.00000
    184     -10.4420      1.00000
    185     -10.2998      1.00000
    186     -10.2604      1.00000
    187     -10.1876      1.00000
    188     -10.1723      1.00000
    189     -10.0193      1.00000
    190      -9.9925      1.00000
    191      -9.9115      1.00000
    192      -9.8825      1.00000
    193      -9.7703      1.00000
    194      -9.7302      1.00000
    195      -9.6934      1.00000
    196      -9.5661      1.00000
    197      -9.5235      1.00000
    198      -9.4866      1.00000
    199      -9.3805      1.00000
    200      -9.3255      1.00000
    201      -9.2819      1.00000
    202      -9.2642      1.00000
    203      -9.1404      1.00000
    204      -9.1070      1.00000
    205      -9.0487      1.00000
    206      -9.0413      1.00000
    207      -8.9594      1.00000
    208      -8.9281      1.00000
    209      -8.9045      1.00000
    210      -8.8731      1.00000
    211      -8.8318      1.00000
    212      -8.8043      1.00000
    213      -8.7999      1.00000
    214      -8.7709      1.00000
    215      -8.7117      1.00000
    216      -8.6398      1.00000
    217      -8.6047      1.00000
    218      -8.5228      1.00000
    219      -8.4862      1.00000
    220      -8.4363      1.00000
    221      -8.4131      1.00000
    222      -8.3846      1.00000
    223      -8.2775      1.00000
    224      -8.2213      1.00000
    225      -7.9192      1.00000
    226      -7.7795      1.00000
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    415       6.4229      0.00000
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    520       9.4794      0.00000
 Fermi energy:         1.1941605893

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.0862      1.00000
      2    -140.0492      1.00000
      3    -139.9727      1.00000
      4    -139.7248      1.00000
      5    -138.1770      1.00000
      6    -137.8639      1.00000
      7    -137.6575      1.00000
      8    -137.5980      1.00000
      9    -113.1072      1.00000
     10    -106.8749      1.00000
     11    -106.8242      1.00000
     12    -106.6491      1.00000
     13    -106.6390      1.00000
     14    -106.6001      1.00000
     15    -106.5664      1.00000
     16    -106.5395      1.00000
     17    -106.3450      1.00000
     18    -106.3397      1.00000
     19    -106.2459      1.00000
     20    -106.2012      1.00000
     21    -106.1997      1.00000
     22    -105.5705      1.00000
     23    -105.5411      1.00000
     24     -94.3345      1.00000
     25     -94.3170      1.00000
     26     -94.2975      1.00000
     27     -94.2808      1.00000
     28     -94.2535      1.00000
     29     -94.2168      1.00000
     30     -94.2131      1.00000
     31     -94.2031      1.00000
     32     -94.1556      1.00000
     33     -93.9641      1.00000
     34     -93.9535      1.00000
     35     -93.9039      1.00000
     36     -92.4232      1.00000
     37     -92.3807      1.00000
     38     -92.3679      1.00000
     39     -92.1095      1.00000
     40     -92.0694      1.00000
     41     -92.0551      1.00000
     42     -91.9155      1.00000
     43     -91.8572      1.00000
     44     -91.8545      1.00000
     45     -91.8432      1.00000
     46     -91.7952      1.00000
     47     -91.7847      1.00000
     48     -69.0884      1.00000
     49     -69.0215      1.00000
     50     -68.9968      1.00000
     51     -66.6149      1.00000
     52     -66.6029      1.00000
     53     -66.5946      1.00000
     54     -66.5631      1.00000
     55     -66.5521      1.00000
     56     -66.5440      1.00000
     57     -66.3911      1.00000
     58     -66.3904      1.00000
     59     -66.3802      1.00000
     60     -66.3737      1.00000
     61     -66.3629      1.00000
     62     -66.3422      1.00000
     63     -66.3366      1.00000
     64     -66.3312      1.00000
     65     -66.3202      1.00000
     66     -66.3138      1.00000
     67     -66.3061      1.00000
     68     -66.2937      1.00000
     69     -66.2689      1.00000
     70     -66.2592      1.00000
     71     -66.2410      1.00000
     72     -66.1002      1.00000
     73     -66.0956      1.00000
     74     -66.0746      1.00000
     75     -66.0742      1.00000
     76     -66.0459      1.00000
     77     -66.0358      1.00000
     78     -66.0026      1.00000
     79     -65.9823      1.00000
     80     -65.9570      1.00000
     81     -65.9551      1.00000
     82     -65.9402      1.00000
     83     -65.9394      1.00000
     84     -65.9346      1.00000
     85     -65.8983      1.00000
     86     -65.8929      1.00000
     87     -65.3395      1.00000
     88     -65.3121      1.00000
     89     -65.3029      1.00000
     90     -65.2708      1.00000
     91     -65.2529      1.00000
     92     -65.2249      1.00000
     93     -25.6457      1.00000
     94     -25.3480      1.00000
     95     -25.0161      1.00000
     96     -24.9705      1.00000
     97     -24.9457      1.00000
     98     -24.8693      1.00000
     99     -24.7163      1.00000
    100     -24.6571      1.00000
    101     -24.5810      1.00000
    102     -24.5243      1.00000
    103     -24.3351      1.00000
    104     -24.2993      1.00000
    105     -24.2186      1.00000
    106     -24.1708      1.00000
    107     -23.8755      1.00000
    108     -23.3658      1.00000
    109     -23.2465      1.00000
    110     -23.2155      1.00000
    111     -23.1281      1.00000
    112     -22.9788      1.00000
    113     -22.8868      1.00000
    114     -22.8256      1.00000
    115     -22.7009      1.00000
    116     -22.6668      1.00000
    117     -22.5732      1.00000
    118     -22.5547      1.00000
    119     -22.5371      1.00000
    120     -22.4642      1.00000
    121     -22.3869      1.00000
    122     -22.3587      1.00000
    123     -22.3078      1.00000
    124     -22.2705      1.00000
    125     -22.2586      1.00000
    126     -22.2262      1.00000
    127     -22.1478      1.00000
    128     -22.1360      1.00000
    129     -22.1263      1.00000
    130     -22.1142      1.00000
    131     -22.0474      1.00000
    132     -22.0134      1.00000
    133     -21.9868      1.00000
    134     -21.9783      1.00000
    135     -21.9677      1.00000
    136     -21.9551      1.00000
    137     -21.9348      1.00000
    138     -21.9289      1.00000
    139     -21.8929      1.00000
    140     -21.8893      1.00000
    141     -21.8649      1.00000
    142     -21.8444      1.00000
    143     -21.7922      1.00000
    144     -21.7884      1.00000
    145     -21.7756      1.00000
    146     -21.7746      1.00000
    147     -21.7575      1.00000
    148     -21.7480      1.00000
    149     -21.7385      1.00000
    150     -21.6960      1.00000
    151     -21.6336      1.00000
    152     -21.6093      1.00000
    153     -21.0353      1.00000
    154     -20.7280      1.00000
    155     -20.5928      1.00000
    156     -20.4719      1.00000
    157     -20.3635      1.00000
    158     -20.2582      1.00000
    159     -20.0205      1.00000
    160     -19.9918      1.00000
    161     -19.8701      1.00000
    162     -19.7518      1.00000
    163     -19.7325      1.00000
    164     -19.5412      1.00000
    165     -14.0668      1.00000
    166     -13.3988      1.00000
    167     -13.2454      1.00000
    168     -13.1670      1.00000
    169     -12.9731      1.00000
    170     -12.5858      1.00000
    171     -12.2029      1.00000
    172     -12.1535      1.00000
    173     -12.0971      1.00000
    174     -12.0550      1.00000
    175     -11.8086      1.00000
    176     -11.7762      1.00000
    177     -11.7400      1.00000
    178     -11.4997      1.00000
    179     -11.3701      1.00000
    180     -10.8060      1.00000
    181     -10.7838      1.00000
    182     -10.7611      1.00000
    183     -10.6702      1.00000
    184     -10.4429      1.00000
    185     -10.3014      1.00000
    186     -10.2615      1.00000
    187     -10.1887      1.00000
    188     -10.1740      1.00000
    189     -10.0199      1.00000
    190      -9.9933      1.00000
    191      -9.9141      1.00000
    192      -9.8832      1.00000
    193      -9.7709      1.00000
    194      -9.7318      1.00000
    195      -9.6962      1.00000
    196      -9.5669      1.00000
    197      -9.5249      1.00000
    198      -9.4879      1.00000
    199      -9.3821      1.00000
    200      -9.3259      1.00000
    201      -9.2826      1.00000
    202      -9.2651      1.00000
    203      -9.1414      1.00000
    204      -9.1074      1.00000
    205      -9.0495      1.00000
    206      -9.0418      1.00000
    207      -8.9601      1.00000
    208      -8.9285      1.00000
    209      -8.9053      1.00000
    210      -8.8735      1.00000
    211      -8.8321      1.00000
    212      -8.8049      1.00000
    213      -8.8014      1.00000
    214      -8.7711      1.00000
    215      -8.7120      1.00000
    216      -8.6400      1.00000
    217      -8.6050      1.00000
    218      -8.5234      1.00000
    219      -8.4867      1.00000
    220      -8.4374      1.00000
    221      -8.4137      1.00000
    222      -8.3851      1.00000
    223      -8.2783      1.00000
    224      -8.2215      1.00000
    225      -7.9196      1.00000
    226      -7.7905      1.00000
    227      -7.5704      1.00000
    228      -7.5200      1.00000
    229      -7.4322      1.00000
    230      -7.3721      1.00000
    231      -7.3129      1.00000
    232      -7.2534      1.00000
    233      -7.1832      1.00000
    234      -7.1255      1.00000
    235      -7.0253      1.00000
    236      -7.0148      1.00000
    237      -6.9693      1.00000
    238      -6.9266      1.00000
    239      -6.8716      1.00000
    240      -6.7830      1.00000
    241      -6.7294      1.00000
    242      -6.6661      1.00000
    243      -6.6527      1.00000
    244      -6.6153      1.00000
    245      -6.5950      1.00000
    246      -6.5625      1.00000
    247      -6.5549      1.00000
    248      -6.5242      1.00000
    249      -6.4982      1.00000
    250      -6.4872      1.00000
    251      -6.4799      1.00000
    252      -6.4396      1.00000
    253      -6.4187      1.00000
    254      -6.3988      1.00000
    255      -6.3840      1.00000
    256      -6.3471      1.00000
    257      -6.3164      1.00000
    258      -6.3010      1.00000
    259      -6.2832      1.00000
    260      -6.2563      1.00000
    261      -6.2524      1.00000
    262      -6.1646      1.00000
    263      -6.1411      1.00000
    264      -6.1171      1.00000
    265      -6.0827      1.00000
    266      -5.9811      1.00000
    267      -5.9508      1.00000
    268      -5.9109      1.00000
    269      -5.8740      1.00000
    270      -5.8494      1.00000
    271      -5.8400      1.00000
    272      -5.8064      1.00000
    273      -5.7917      1.00000
    274      -5.7685      1.00000
    275      -5.7329      1.00000
    276      -5.7045      1.00000
    277      -5.6623      1.00000
    278      -5.5780      1.00000
    279      -5.5335      1.00000
    280      -5.5237      1.00000
    281      -5.4843      1.00000
    282      -5.4510      1.00000
    283      -5.4245      1.00000
    284      -5.3896      1.00000
    285      -5.3714      1.00000
    286      -5.3531      1.00000
    287      -5.3420      1.00000
    288      -5.3173      1.00000
    289      -5.2912      1.00000
    290      -5.2731      1.00000
    291      -5.2436      1.00000
    292      -5.2399      1.00000
    293      -5.1947      1.00000
    294      -5.1788      1.00000
    295      -5.1477      1.00000
    296      -5.1369      1.00000
    297      -5.1296      1.00000
    298      -5.1063      1.00000
    299      -5.1020      1.00000
    300      -5.0746      1.00000
    301      -5.0665      1.00000
    302      -5.0577      1.00000
    303      -5.0385      1.00000
    304      -5.0057      1.00000
    305      -4.9734      1.00000
    306      -4.9612      1.00000
    307      -4.9543      1.00000
    308      -4.9269      1.00000
    309      -4.9013      1.00000
    310      -4.8654      1.00000
    311      -4.8229      1.00000
    312      -4.7604      1.00000
    313      -4.7041      1.00000
    314      -4.6698      1.00000
    315      -4.6403      1.00000
    316      -4.5875      1.00000
    317      -4.5811      1.00000
    318      -4.5545      1.00000
    319      -4.5037      1.00000
    320      -4.4870      1.00000
    321      -4.4724      1.00000
    322      -4.4311      1.00000
    323      -4.3718      1.00000
    324      -4.3468      1.00000
    325      -4.3183      1.00000
    326      -4.2978      1.00000
    327      -4.2631      1.00000
    328      -4.2247      1.00000
    329      -4.2093      1.00000
    330      -4.1838      1.00000
    331      -4.1585      1.00000
    332      -4.1533      1.00000
    333      -4.0895      1.00000
    334      -4.0822      1.00000
    335      -4.0693      1.00000
    336      -4.0435      1.00000
    337      -4.0236      1.00000
    338      -4.0039      1.00000
    339      -3.9759      1.00000
    340      -3.9649      1.00000
    341      -3.9452      1.00000
    342      -3.9286      1.00000
    343      -3.9067      1.00000
    344      -3.8846      1.00000
    345      -3.8613      1.00000
    346      -3.8288      1.00000
    347      -3.8147      1.00000
    348      -3.8083      1.00000
    349      -3.7926      1.00000
    350      -3.7693      1.00000
    351      -3.7511      1.00000
    352      -3.7084      1.00000
    353      -3.6662      1.00000
    354      -3.6498      1.00000
    355      -3.6168      1.00000
    356      -3.5958      1.00000
    357      -3.5595      1.00000
    358      -3.5223      1.00000
    359      -3.4915      1.00000
    360      -3.4732      1.00000
    361      -3.4097      1.00000
    362      -3.3912      1.00000
    363      -3.3628      1.00000
    364      -3.3571      1.00000
    365      -3.3244      1.00000
    366      -3.2704      1.00000
    367      -3.2390      1.00000
    368      -3.2101      1.00000
    369      -3.1868      1.00000
    370      -3.0621      1.00000
    371      -2.9167      1.00000
    372      -2.8587      1.00000
    373      -2.8263      1.00000
    374      -2.7978      1.00000
    375      -2.7087      1.00000
    376      -2.6163      1.00000
    377      -2.5724      1.00000
    378      -2.5386      1.00000
    379      -2.2132      1.00000
    380      -2.1267      1.00000
    381       0.1286      1.00000
    382       0.1763      1.00000
    383       0.1860      1.00000
    384       0.2012      1.00000
    385       0.2871      1.00000
    386       0.6570      1.00000
    387       3.3608      0.00000
    388       4.0239      0.00000
    389       4.1219      0.00000
    390       4.3861      0.00000
    391       4.4538      0.00000
    392       4.6589      0.00000
    393       4.7012      0.00000
    394       4.7993      0.00000
    395       5.0251      0.00000
    396       5.0684      0.00000
    397       5.1397      0.00000
    398       5.1918      0.00000
    399       5.2874      0.00000
    400       5.3912      0.00000
    401       5.5114      0.00000
    402       5.5168      0.00000
    403       5.5999      0.00000
    404       5.6144      0.00000
    405       5.6574      0.00000
    406       5.7443      0.00000
    407       5.8849      0.00000
    408       5.9466      0.00000
    409       5.9645      0.00000
    410       6.1087      0.00000
    411       6.1632      0.00000
    412       6.2692      0.00000
    413       6.3213      0.00000
    414       6.3453      0.00000
    415       6.3997      0.00000
    416       6.4389      0.00000
    417       6.4781      0.00000
    418       6.5291      0.00000
    419       6.5407      0.00000
    420       6.5961      0.00000
    421       6.6070      0.00000
    422       6.6254      0.00000
    423       6.6790      0.00000
    424       6.7091      0.00000
    425       6.7559      0.00000
    426       6.7943      0.00000
    427       6.8178      0.00000
    428       6.8291      0.00000
    429       6.8416      0.00000
    430       6.8701      0.00000
    431       6.8915      0.00000
    432       6.9212      0.00000
    433       6.9666      0.00000
    434       6.9964      0.00000
    435       7.0122      0.00000
    436       7.0288      0.00000
    437       7.0584      0.00000
    438       7.0702      0.00000
    439       7.0901      0.00000
    440       7.1304      0.00000
    441       7.1424      0.00000
    442       7.1680      0.00000
    443       7.1950      0.00000
    444       7.2296      0.00000
    445       7.2509      0.00000
    446       7.2786      0.00000
    447       7.3324      0.00000
    448       7.3464      0.00000
    449       7.3884      0.00000
    450       7.4194      0.00000
    451       7.4362      0.00000
    452       7.5008      0.00000
    453       7.5096      0.00000
    454       7.5312      0.00000
    455       7.5626      0.00000
    456       7.5726      0.00000
    457       7.5986      0.00000
    458       7.6548      0.00000
    459       7.7001      0.00000
    460       7.7114      0.00000
    461       7.7254      0.00000
    462       7.7405      0.00000
    463       7.7562      0.00000
    464       7.7877      0.00000
    465       7.8257      0.00000
    466       7.8466      0.00000
    467       7.8605      0.00000
    468       7.8975      0.00000
    469       7.9119      0.00000
    470       7.9520      0.00000
    471       7.9656      0.00000
    472       8.0030      0.00000
    473       8.0732      0.00000
    474       8.0958      0.00000
    475       8.1121      0.00000
    476       8.1199      0.00000
    477       8.1263      0.00000
    478       8.1405      0.00000
    479       8.1823      0.00000
    480       8.2193      0.00000
    481       8.2780      0.00000
    482       8.3150      0.00000
    483       8.3303      0.00000
    484       8.3427      0.00000
    485       8.3773      0.00000
    486       8.3934      0.00000
    487       8.4444      0.00000
    488       8.4580      0.00000
    489       8.4679      0.00000
    490       8.5030      0.00000
    491       8.5472      0.00000
    492       8.5746      0.00000
    493       8.6490      0.00000
    494       8.6786      0.00000
    495       8.7010      0.00000
    496       8.7479      0.00000
    497       8.7778      0.00000
    498       8.8068      0.00000
    499       8.8229      0.00000
    500       8.8598      0.00000
    501       8.8808      0.00000
    502       8.8978      0.00000
    503       8.9444      0.00000
    504       8.9501      0.00000
    505       8.9670      0.00000
    506       8.9903      0.00000
    507       9.0100      0.00000
    508       9.0418      0.00000
    509       9.0918      0.00000
    510       9.1390      0.00000
    511       9.2111      0.00000
    512       9.2258      0.00000
    513       9.2402      0.00000
    514       9.2665      0.00000
    515       9.3118      0.00000
    516       9.3412      0.00000
    517       9.3680      0.00000
    518       9.3816      0.00000
    519       9.4156      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
-80.015  15.871 -16.244   0.029   0.012  -0.042   0.025   0.011
 15.871   3.761  -6.477  -0.005  -0.002   0.006  -0.004  -0.002
-16.244  -6.477  15.951  -0.009  -0.001   0.002  -0.005  -0.001
  0.029  -0.005  -0.009 -72.688  -0.010  -0.001 -63.387  -0.009
  0.012  -0.002  -0.001  -0.010 -72.677  -0.003  -0.009 -63.381
 -0.042   0.006   0.002  -0.001  -0.003 -72.699  -0.005  -0.005
  0.025  -0.004  -0.005 -63.387  -0.009  -0.005 -55.325  -0.008
  0.011  -0.002  -0.001  -0.009 -63.381  -0.005  -0.008 -55.323
 -0.036   0.004  -0.001  -0.005  -0.005 -63.399  -0.007  -0.005
  0.016  -0.000   0.016   8.876   0.004   0.037   5.268   0.004
  0.008  -0.000   0.003   0.004   8.919   0.018   0.004   5.313
 -0.015   0.006  -0.024   0.037   0.018   8.899   0.040   0.019
 -0.002  -0.019   0.024  -0.035   0.001   0.030  -0.032   0.001
 -0.010  -0.002   0.005   0.017   0.031   0.001   0.016   0.028
  0.010  -0.009   0.010  -0.019   0.013   0.023  -0.017   0.011
 -0.004  -0.009   0.012   0.001  -0.035   0.009   0.001  -0.032
 -0.006  -0.006   0.009  -0.034  -0.004  -0.039  -0.031  -0.004
 -0.026   0.008   0.034   0.025  -0.000  -0.024   0.021  -0.000
  0.004   0.001   0.004  -0.010  -0.022  -0.000  -0.009  -0.019
 -0.020   0.005   0.015   0.014  -0.010  -0.015   0.012  -0.008
 -0.011   0.004   0.015  -0.000   0.024  -0.009  -0.000   0.020
 -0.004   0.003   0.009   0.022   0.000   0.026   0.019   0.001
  0.055   0.025  -0.015  -0.002  -0.000   0.003   0.001  -0.000
  0.004   0.004  -0.003  -0.001   0.001  -0.000  -0.003  -0.001
  0.029   0.010  -0.005   0.000   0.003   0.000   0.001   0.002
  0.026   0.012  -0.007  -0.000  -0.003   0.004  -0.000  -0.000
  0.016   0.009  -0.006   0.003   0.002  -0.002   0.005   0.004
 -0.002  -0.001   0.004  -0.004   0.001  -0.012  -0.003   0.001
  0.001   0.000  -0.001  -0.006  -0.010  -0.002  -0.005  -0.008
 -0.000   0.000   0.001  -0.006  -0.004   0.004  -0.004  -0.003
 -0.000   0.000   0.001   0.002  -0.004   0.005   0.002  -0.003
  0.001  -0.000  -0.002   0.004  -0.007  -0.003   0.003  -0.005
 -0.003  -0.001   0.007   0.004  -0.004  -0.005   0.003  -0.003
 -0.001  -0.001  -0.000   0.016   0.000  -0.007   0.012   0.000
  0.004   0.003   0.001   0.008  -0.003   0.019   0.008  -0.002
 -0.001  -0.001  -0.001   0.012   0.015   0.004   0.013   0.018
  0.001   0.000  -0.000   0.008   0.011  -0.009   0.010   0.010
  0.001   0.001  -0.000  -0.005   0.003  -0.009  -0.005   0.005
 -0.002  -0.001  -0.000  -0.009   0.013  -0.000  -0.010   0.014
  0.007   0.005   0.003  -0.011   0.008   0.010  -0.010   0.009
  0.002   0.001   0.001  -0.029  -0.001   0.016  -0.032  -0.001
 pseudopotential strength for first ion, spin component:           2
-80.064  15.872 -16.211   0.037   0.013  -0.048   0.033   0.012
 15.872   3.732  -6.569  -0.009  -0.003   0.009  -0.009  -0.003
-16.211  -6.569  15.453   0.013   0.003  -0.012   0.004   0.001
  0.037  -0.009   0.013 -72.635  -0.024  -0.035 -63.340  -0.020
  0.013  -0.003   0.003  -0.024 -72.655  -0.030  -0.020 -63.356
 -0.048   0.009  -0.012  -0.035  -0.030 -72.674  -0.030  -0.025
  0.033  -0.009   0.004 -63.340  -0.020  -0.030 -55.288  -0.017
  0.012  -0.003   0.001  -0.020 -63.356  -0.025  -0.017 -55.301
 -0.042   0.008  -0.007  -0.030  -0.025 -63.372  -0.025  -0.021
  0.041   0.005  -0.038   8.997  -0.012  -0.021   5.363  -0.010
  0.012   0.001  -0.009  -0.012   8.982  -0.017  -0.010   5.352
 -0.032   0.001   0.006  -0.021  -0.017   8.978  -0.016  -0.014
 -0.039   0.008  -0.027  -0.039   0.000   0.034  -0.034   0.000
 -0.025   0.005  -0.008   0.015   0.035   0.000   0.014   0.030
 -0.000   0.001  -0.009  -0.021   0.013   0.023  -0.018   0.011
 -0.033   0.007  -0.016   0.000  -0.039   0.012   0.000  -0.033
 -0.021   0.004  -0.009  -0.037  -0.002  -0.040  -0.032  -0.002
  0.029  -0.010   0.025   0.032   0.001  -0.032   0.028   0.000
  0.023  -0.004   0.004  -0.008  -0.030   0.001  -0.008  -0.028
 -0.001  -0.003   0.009   0.018  -0.011  -0.017   0.017  -0.010
  0.027  -0.007   0.013   0.001   0.031  -0.013   0.000   0.028
  0.018  -0.004   0.005   0.029  -0.003   0.029   0.028  -0.002
 -0.022   0.012  -0.010  -0.023  -0.001   0.029  -0.019  -0.001
 -0.019   0.002  -0.005   0.000   0.026  -0.001  -0.001   0.023
  0.001   0.004  -0.001  -0.015   0.009   0.010  -0.013   0.008
 -0.022   0.006  -0.008  -0.001  -0.022   0.014  -0.001  -0.019
 -0.013   0.004  -0.005  -0.023   0.007  -0.016  -0.019   0.007
 -0.002  -0.000   0.004  -0.002  -0.001  -0.001  -0.002  -0.001
  0.001   0.000  -0.002  -0.001  -0.002  -0.002  -0.001  -0.001
  0.000  -0.000  -0.001   0.000  -0.002  -0.000   0.001  -0.001
 -0.000  -0.000   0.000   0.001   0.001   0.001   0.001   0.001
  0.001   0.000  -0.002  -0.000  -0.002   0.001  -0.000  -0.001
 -0.004  -0.001   0.009   0.000  -0.001  -0.001   0.000  -0.001
 -0.001  -0.000   0.004   0.002   0.000  -0.000   0.001   0.000
  0.004   0.003  -0.000   0.012   0.002   0.013   0.011   0.002
 -0.001  -0.001  -0.001   0.009   0.013   0.011   0.008   0.012
  0.000   0.000  -0.001  -0.001   0.010  -0.001  -0.001   0.009
  0.001   0.000  -0.001  -0.006  -0.003  -0.007  -0.005  -0.003
 -0.002  -0.001   0.001  -0.001   0.012  -0.003  -0.001   0.011
  0.007   0.006  -0.001  -0.005   0.008   0.009  -0.004   0.007
  0.002   0.002   0.000  -0.010  -0.000   0.004  -0.009  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.008   0.005   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
  0.008   1.022  -0.001  -0.142  -0.039   0.052   0.151   0.042  -0.055  -0.004  -0.001   0.002   0.090   0.017   0.030   0.044
  0.005  -0.001   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
  0.001  -0.142   0.001   2.095   0.004  -0.076  -0.123  -0.005   0.081   0.004   0.000  -0.002  -0.013   0.043   0.005   0.004
  0.000  -0.039   0.000   0.004   2.007  -0.033  -0.005  -0.030   0.036   0.000   0.002  -0.001   0.004  -0.011  -0.009  -0.009
 -0.001   0.052  -0.001  -0.076  -0.033   2.076   0.081   0.036  -0.104  -0.002  -0.001   0.003  -0.037   0.011   0.024  -0.036
 -0.001   0.151  -0.001  -0.123  -0.005   0.081   0.159   0.005  -0.087  -0.004  -0.000   0.002   0.014  -0.047  -0.005  -0.005
 -0.000   0.042  -0.000  -0.005  -0.030   0.036   0.005   0.059  -0.039  -0.000  -0.002   0.001  -0.005   0.011   0.010   0.011
  0.001  -0.055   0.001   0.081   0.036  -0.104  -0.087  -0.039   0.141   0.002   0.001  -0.004   0.040  -0.012  -0.026   0.039
  0.000  -0.004   0.000   0.004   0.000  -0.002  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.001   0.002  -0.000   0.000
  0.000  -0.001   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001
 -0.000   0.002  -0.000  -0.002  -0.001   0.003   0.002   0.001  -0.004  -0.000  -0.000   0.000  -0.001   0.000   0.001  -0.001
  0.000   0.090   0.000  -0.013   0.004  -0.037   0.014  -0.005   0.040  -0.001   0.000  -0.001   1.993  -0.000  -0.002  -0.004
  0.000   0.017   0.000   0.043  -0.011   0.011  -0.047   0.011  -0.012   0.002   0.000   0.000  -0.000   2.003   0.001  -0.002
 -0.000   0.030  -0.000   0.005  -0.009   0.024  -0.005   0.010  -0.026  -0.000  -0.000   0.001  -0.002   0.001   1.996  -0.003
  0.000   0.044   0.000   0.004  -0.009  -0.036  -0.005   0.011   0.039   0.000  -0.001  -0.001  -0.004  -0.002  -0.003   2.002
  0.000   0.033  -0.000  -0.020  -0.045  -0.048   0.022   0.049   0.053  -0.001  -0.001  -0.002  -0.010   0.006   0.001  -0.005
  0.000  -0.002  -0.000  -0.007  -0.001   0.006   0.008   0.001  -0.007  -0.000  -0.000   0.000  -0.004  -0.001  -0.000  -0.001
 -0.000   0.001   0.000  -0.002   0.004  -0.001   0.002  -0.004   0.002  -0.000   0.000  -0.000  -0.001  -0.007  -0.001   0.001
  0.000  -0.002  -0.000  -0.004  -0.000   0.004   0.004   0.000  -0.004  -0.000  -0.000   0.000  -0.000  -0.001  -0.004   0.000
 -0.000  -0.000  -0.000  -0.001  -0.004   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.005
  0.000   0.002   0.000  -0.003   0.003  -0.004   0.004  -0.004   0.005  -0.000   0.000  -0.000   0.002  -0.003  -0.001   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  -0.001   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  -0.001  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   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   0.001  -0.000   0.000  -0.001   0.003   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.005   0.002  -0.001  -0.001
 -0.000  -0.000   0.000   0.001   0.003  -0.002  -0.000  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.003  -0.000  -0.001
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.001  -0.003  -0.000
  0.000   0.001   0.000   0.000   0.002  -0.001   0.000  -0.002   0.001  -0.000   0.000  -0.000   0.000   0.002  -0.001  -0.003
 -0.000  -0.001  -0.000  -0.001   0.000   0.002   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.004  -0.000
  0.001   0.001  -0.000  -0.001   0.000   0.002   0.002   0.000  -0.002  -0.000  -0.000   0.000  -0.001   0.003  -0.000   0.004
  0.000   0.001  -0.000  -0.004   0.001   0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.004  -0.001  -0.001   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   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
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   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  -0.001  -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  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.913   0.001   0.200   0.046  -0.124  -0.218  -0.050   0.136   0.006   0.001  -0.004   0.102   0.022   0.042   0.053
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.200  -0.000  -0.040  -0.009   0.024   0.049   0.009  -0.030  -0.001  -0.000   0.000  -0.032  -0.002  -0.023  -0.004
 -0.000   0.046  -0.000  -0.009  -0.005   0.006   0.009   0.007  -0.009  -0.000   0.000   0.000  -0.002   0.040   0.010  -0.030
 -0.000  -0.124   0.000   0.024   0.006  -0.019  -0.030  -0.009   0.024   0.000   0.000  -0.000   0.040   0.001   0.011   0.017
  0.000  -0.218   0.000   0.049   0.009  -0.030  -0.060  -0.008   0.036   0.002   0.000  -0.001   0.034   0.002   0.025   0.004
  0.000  -0.050   0.000   0.009   0.007  -0.009  -0.008  -0.010   0.011   0.000   0.000  -0.000   0.002  -0.044  -0.011   0.033
 -0.000   0.136  -0.000  -0.030  -0.009   0.024   0.036   0.011  -0.029  -0.001  -0.000   0.001  -0.044  -0.001  -0.012  -0.018
  0.000   0.006  -0.000  -0.001  -0.000   0.000   0.002   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   0.002   0.000  -0.001
 -0.000  -0.004   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000   0.002   0.000   0.000   0.001
  0.000   0.102  -0.001  -0.032  -0.002   0.040   0.034   0.002  -0.044  -0.001  -0.000   0.002  -0.003  -0.002  -0.004  -0.005
  0.000   0.022  -0.000  -0.002   0.040   0.001   0.002  -0.044  -0.001  -0.000   0.002   0.000  -0.002   0.007  -0.001  -0.002
  0.000   0.042  -0.000  -0.023   0.010   0.011   0.025  -0.011  -0.012  -0.001   0.000   0.000  -0.004  -0.001   0.006  -0.002
  0.000   0.053  -0.000  -0.004  -0.030   0.017   0.004   0.033  -0.018  -0.000  -0.001   0.001  -0.005  -0.002  -0.002   0.004
  0.000   0.036  -0.000  -0.039   0.008  -0.021   0.042  -0.009   0.022  -0.001   0.000  -0.001  -0.003  -0.001  -0.001  -0.002
  0.000  -0.005   0.000   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.011   0.001  -0.001   0.001
  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  -0.011   0.000   0.002
  0.000  -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  -0.010   0.001
  0.000  -0.003   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.010
  0.000  -0.001   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001   0.000   0.001   0.000   0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.002  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.002   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.002
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.003   0.000
  0.000  -0.000   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.002  -0.001  -0.001
  0.000   0.001  -0.000  -0.001   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.002  -0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.002   0.000   0.002
 -0.000  -0.001  -0.000  -0.002  -0.000   0.001  -0.000   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   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2617: real time      0.2624
    STRESS:  cpu time      3.0076: real time      3.0161
    FORCOR:  cpu time      0.4218: real time      0.4228
    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   963.40805   963.40805   963.40805
  Ewald   -1412.85714   179.37027 -2894.45743  1022.74462  -295.37609   788.11071
  Hartree 21727.37347 23159.70213 20452.46804   996.73570  -318.90150   748.53708
  E(xc)   -4582.50957 -4582.77751 -4581.69498     0.35361    -0.18545     0.30112
  Local  -35670.01325-38689.91393-32920.29973 -2025.83827   619.71338 -1538.51544
  n-local   422.37173   430.00938   412.71242    -4.11963    10.24042     1.04875
  augment  3760.03791  3760.24504  3762.31940     1.14492    -0.74504     0.65180
  Kinetic 14795.41871 14790.79388 14808.46774     5.85297   -13.75053    -3.19434
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.22991    10.83730     2.92352    -3.12609     0.99519    -3.06032
  in kB       2.17800     7.30784     1.97139    -2.10799     0.67108    -2.06365
  external pressure =        3.82 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2375.98
      direct lattice vectors                 reciprocal lattice vectors
    13.758845478  0.061402127  0.029677108     0.072494194  0.041957822 -0.000428515
    -6.829935027 11.801204082  0.051775738    -0.000376105  0.084521670 -0.000506855
     0.035526217  0.087686052 14.595907333    -0.000146065 -0.000385133  0.068515025

  length of vectors
    13.759014494 13.635215839 14.596213956     0.083761869  0.084524026  0.068516263


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.123E+04 -.729E+03 0.313E+03   -.124E+04 0.736E+03 -.311E+03   0.400E+01 -.653E+01 -.206E+01
   -.193E+03 0.160E+03 -.191E+03   0.196E+03 -.154E+03 0.192E+03   -.374E+01 -.591E+01 -.140E+01
   -.242E+03 0.150E+03 -.166E+03   0.247E+03 -.142E+03 0.169E+03   -.547E+01 -.800E+01 -.221E+01
   0.256E+03 -.175E+03 0.106E+03   -.261E+03 0.167E+03 -.108E+03   0.528E+01 0.820E+01 0.200E+01
   -.944E+02 -.178E+03 0.251E+03   0.924E+02 0.173E+03 -.253E+03   0.190E+01 0.499E+01 0.204E+01
   0.273E+03 -.160E+03 0.178E+03   -.276E+03 0.152E+03 -.177E+03   0.298E+01 0.771E+01 -.134E+01
   0.139E+03 0.189E+03 0.316E+03   -.142E+03 -.196E+03 -.314E+03   0.226E+01 0.616E+01 -.194E+01
   -.300E+03 0.931E+02 -.243E+03   0.302E+03 -.872E+02 0.241E+03   -.267E+01 -.580E+01 0.239E+01
   -.246E+03 0.162E+03 -.245E+03   0.249E+03 -.154E+03 0.244E+03   -.286E+01 -.789E+01 0.129E+01
   -.188E+03 -.126E+03 0.139E+03   0.187E+03 0.124E+03 -.138E+03   0.731E+00 0.143E+01 -.112E+01
   0.286E+03 -.351E+02 0.164E+03   -.286E+03 0.350E+02 -.163E+03   -.425E+00 0.185E+00 -.106E+01
   -.764E+02 0.183E+03 0.167E+03   0.726E+02 -.187E+03 -.171E+03   0.384E+01 0.356E+01 0.380E+01
   -.290E+03 0.385E+02 -.132E+03   0.290E+03 -.385E+02 0.130E+03   0.558E+00 0.430E-01 0.123E+01
   0.812E+02 -.117E+03 -.838E+02   -.779E+02 0.119E+03 0.865E+02   -.352E+01 -.218E+01 -.277E+01
   0.182E+03 0.908E+02 -.787E+02   -.181E+03 -.894E+02 0.778E+02   -.622E+00 -.137E+01 0.847E+00
   -.406E+02 0.289E+03 0.124E+03   0.347E+02 -.286E+03 -.127E+03   0.590E+01 -.215E+01 0.316E+01
   -.230E+03 -.210E+03 0.119E+03   0.234E+03 0.207E+03 -.111E+03   -.397E+01 0.351E+01 -.829E+01
   -.219E+03 -.144E+03 0.278E+03   0.222E+03 0.144E+03 -.270E+03   -.262E+01 0.661E+00 -.794E+01
   -.495E+01 0.352E+03 0.247E+03   0.372E+01 -.344E+03 -.248E+03   0.118E+01 -.736E+01 0.133E+01
   -.107E+01 -.342E+03 -.229E+03   0.306E+01 0.334E+03 0.230E+03   -.206E+01 0.806E+01 -.151E+01
   0.238E+03 0.148E+03 -.276E+03   -.240E+03 -.147E+03 0.268E+03   0.281E+01 -.602E+00 0.824E+01
   0.525E+02 -.279E+03 -.194E+03   -.467E+02 0.277E+03 0.198E+03   -.583E+01 0.196E+01 -.353E+01
   0.161E+03 0.300E+03 -.348E+03   -.163E+03 -.296E+03 0.342E+03   0.225E+01 -.390E+01 0.654E+01
   -.863E+01 -.919E+02 -.643E+02   0.866E+01 0.925E+02 0.644E+02   0.776E+00 -.834E+00 -.509E+00
   -.155E+02 -.130E+03 -.118E+03   0.159E+02 0.128E+03 0.123E+03   0.530E+00 0.168E+01 -.477E+01
   0.147E+03 0.385E+02 -.101E+03   -.150E+03 -.391E+02 0.988E+02   0.367E+01 0.335E+00 0.269E+01
   0.133E+03 0.364E+02 -.788E+02   -.135E+03 -.346E+02 0.751E+02   0.267E+01 -.231E+01 0.395E+01
   0.658E+02 -.311E+02 -.328E+02   -.642E+02 0.333E+02 0.297E+02   -.983E+00 -.217E+01 0.278E+01
   -.716E+02 -.138E+03 -.154E+03   0.729E+02 0.138E+03 0.159E+03   -.877E+00 0.484E+00 -.472E+01
   -.948E+02 0.756E+02 -.659E+02   0.941E+02 -.752E+02 0.657E+02   0.384E+00 -.365E+00 0.433E+00
   0.241E+02 0.154E+03 0.498E+02   -.254E+02 -.153E+03 -.540E+02   0.937E+00 -.112E+01 0.455E+01
   -.129E+03 -.446E+02 0.421E+02   0.131E+03 0.427E+02 -.383E+02   -.341E+01 0.345E+01 -.313E+01
   0.150E+02 0.117E+03 0.122E+03   -.151E+02 -.116E+03 -.127E+03   -.210E+00 -.202E+01 0.490E+01
   0.184E+02 0.104E+03 0.862E+02   -.186E+02 -.104E+03 -.862E+02   -.216E+00 0.602E+00 0.477E+00
   -.153E+03 -.438E+02 0.111E+03   0.157E+03 0.443E+02 -.108E+03   -.386E+01 0.492E+00 -.251E+01
   0.935E+02 -.738E+02 0.890E+02   -.931E+02 0.734E+02 -.888E+02   -.803E+00 0.204E+00 -.559E+00
   -.105E+03 0.125E+02 0.703E+02   0.103E+03 -.144E+02 -.676E+02   0.139E+01 0.230E+01 -.249E+01
   -.157E+03 0.128E+02 -.205E+03   0.161E+03 -.379E+02 0.219E+03   -.349E+01 0.251E+02 -.139E+02
   -.128E+03 0.527E+01 -.285E+03   0.130E+03 -.344E+02 0.301E+03   -.152E+01 0.289E+02 -.152E+02
   0.185E+03 -.135E+03 -.320E+03   -.178E+03 0.148E+03 0.346E+03   -.747E+01 -.123E+02 -.255E+02
   -.229E+03 -.211E+02 0.214E+03   0.250E+03 0.223E+02 -.222E+03   -.208E+02 -.119E+01 0.746E+01
   0.157E+03 -.872E+01 0.157E+03   -.160E+03 0.365E+02 -.170E+03   0.374E+01 -.275E+02 0.130E+02
   0.158E+03 -.142E+03 -.269E+03   -.148E+03 0.156E+03 0.289E+03   -.104E+02 -.149E+02 -.204E+02
   -.788E+02 -.135E+03 0.153E+03   0.105E+03 0.124E+03 -.155E+03   -.262E+02 0.109E+02 0.258E+01
   0.231E+02 -.219E+03 -.240E+03   -.227E+01 0.238E+03 0.258E+03   -.211E+02 -.189E+02 -.181E+02
   0.161E+03 -.149E+02 0.230E+03   -.165E+03 0.395E+02 -.245E+03   0.350E+01 -.246E+02 0.148E+02
   0.127E+03 -.129E+02 0.299E+03   -.128E+03 0.420E+02 -.315E+03   0.138E+01 -.286E+02 0.158E+02
   -.207E+03 0.421E+02 -.337E+03   0.212E+03 -.694E+02 0.353E+03   -.431E+01 0.272E+02 -.159E+02
   -.261E+03 0.532E+02 0.197E+03   0.283E+03 -.504E+02 -.199E+03   -.211E+02 -.270E+01 0.211E+01
   0.209E+03 -.222E+02 -.189E+03   -.228E+03 0.199E+02 0.192E+03   0.190E+02 0.213E+01 -.288E+01
   -.149E+03 0.128E+03 0.225E+03   0.139E+03 -.142E+03 -.245E+03   0.103E+02 0.149E+02 0.196E+02
   0.247E+03 0.252E+02 -.271E+03   -.268E+03 -.264E+02 0.279E+03   0.210E+02 0.117E+01 -.872E+01
   -.451E+02 0.203E+03 0.267E+03   0.241E+02 -.219E+03 -.287E+03   0.210E+02 0.158E+02 0.203E+02
   0.837E+02 0.154E+03 -.120E+03   -.112E+03 -.145E+03 0.122E+03   0.281E+02 -.924E+01 -.184E+01
   -.232E+03 0.144E+03 0.349E+03   0.224E+03 -.158E+03 -.374E+03   0.770E+01 0.144E+02 0.249E+02
   -.167E+03 -.275E+03 0.904E+02   0.160E+03 0.305E+03 -.825E+02   0.663E+01 -.302E+02 -.753E+01
   -.166E+03 -.309E+03 0.463E+02   0.158E+03 0.342E+03 -.404E+02   0.754E+01 -.326E+02 -.568E+01
   0.407E+03 -.532E+02 -.735E+01   -.434E+03 0.387E+02 0.206E+02   0.273E+02 0.145E+02 -.132E+02
   -.208E+03 0.320E+03 -.163E+03   0.221E+03 -.332E+03 0.174E+03   -.127E+02 0.126E+02 -.118E+02
   -.178E+03 -.352E+03 0.340E+02   0.165E+03 0.383E+03 -.340E+02   0.131E+02 -.312E+02 0.119E+00
   0.387E+03 -.196E+03 0.343E+01   -.414E+03 0.194E+03 0.107E+02   0.269E+02 0.191E+01 -.143E+02
   -.210E+03 0.244E+03 -.137E+03   0.220E+03 -.255E+03 0.148E+03   -.983E+01 0.108E+02 -.111E+02
   0.238E+03 -.290E+03 0.732E+02   -.265E+03 0.289E+03 -.588E+02   0.268E+02 0.224E+00 -.142E+02
   -.597E+02 0.285E+03 0.445E+02   0.804E+02 -.289E+03 -.294E+02   -.206E+02 0.405E+01 -.150E+02
   0.220E+03 -.316E+03 0.140E+03   -.232E+03 0.328E+03 -.152E+03   0.124E+02 -.127E+02 0.121E+02
   -.392E+03 0.208E+03 -.360E+02   0.422E+03 -.205E+03 0.250E+02   -.301E+02 -.307E+01 0.110E+02
   0.198E+03 -.104E+03 0.200E+03   -.208E+03 0.113E+03 -.210E+03   0.103E+02 -.822E+01 0.100E+02
   0.641E+02 -.303E+03 -.209E+02   -.851E+02 0.309E+03 0.531E+01   0.214E+02 -.679E+01 0.159E+02
   -.385E+03 0.531E+02 0.161E+02   0.410E+03 -.380E+02 -.289E+02   -.250E+02 -.154E+02 0.130E+02
   -.380E+03 0.186E+03 -.248E+02   0.406E+03 -.185E+03 0.943E+01   -.264E+02 -.787E+00 0.153E+02
   0.137E+03 0.365E+03 -.164E+03   -.125E+03 -.396E+03 0.163E+03   -.120E+02 0.311E+02 0.105E+01
   0.191E+03 0.286E+03 -.757E+02   -.184E+03 -.317E+03 0.677E+02   -.670E+01 0.304E+02 0.784E+01
   0.168E+03 0.277E+03 -.355E+02   -.160E+03 -.310E+03 0.304E+02   -.784E+01 0.331E+02 0.511E+01
   0.898E+02 -.105E+03 -.304E+03   -.689E+02 0.111E+03 0.328E+03   -.213E+02 -.573E+01 -.236E+02
   0.540E+02 -.243E+03 -.334E+03   -.309E+02 0.255E+03 0.354E+03   -.236E+02 -.121E+02 -.195E+02
   0.103E+03 0.105E+03 -.319E+03   -.115E+03 -.845E+02 0.338E+03   0.115E+02 -.206E+02 -.183E+02
   -.291E+02 0.275E+03 0.284E+03   0.521E+01 -.288E+03 -.308E+03   0.241E+02 0.138E+02 0.237E+02
   -.116E+03 -.131E+03 0.214E+03   0.131E+03 0.108E+03 -.228E+03   -.144E+02 0.218E+02 0.140E+02
   0.107E+03 0.140E+03 -.286E+03   -.122E+03 -.118E+03 0.301E+03   0.147E+02 -.212E+02 -.146E+02
   -.708E+02 0.137E+03 0.330E+03   0.487E+02 -.143E+03 -.352E+03   0.222E+02 0.571E+01 0.226E+02
   0.116E+03 0.838E+02 -.187E+03   -.138E+03 -.693E+02 0.199E+03   0.208E+02 -.142E+02 -.115E+02
   -.136E+03 -.112E+03 0.230E+03   0.155E+03 0.965E+02 -.242E+03   -.195E+02 0.149E+02 0.121E+02
   -.113E+03 -.106E+03 0.338E+03   0.127E+03 0.862E+02 -.357E+03   -.132E+02 0.194E+02 0.198E+02
   0.224E+02 -.262E+03 -.363E+03   0.188E+01 0.277E+03 0.386E+03   -.245E+02 -.147E+02 -.235E+02
   -.490E+02 0.242E+03 0.351E+03   0.262E+02 -.255E+03 -.371E+03   0.231E+02 0.134E+02 0.204E+02
   0.238E+03 -.945E+02 0.374E+03   -.250E+03 0.919E+02 -.396E+03   0.120E+02 0.241E+01 0.218E+02
   -.198E+03 0.734E+02 -.367E+03   0.208E+03 -.715E+02 0.387E+03   -.978E+01 -.187E+01 -.192E+02
   0.427E+02 0.110E+01 0.505E+03   -.535E+02 -.141E+01 -.528E+03   0.110E+02 0.446E+00 0.227E+02
   0.180E+03 -.182E+02 0.301E+03   -.175E+03 0.382E+02 -.323E+03   -.475E+01 -.199E+02 0.219E+02
   -.201E+03 0.312E+02 -.288E+03   0.198E+03 -.521E+02 0.311E+03   0.223E+01 0.210E+02 -.227E+02
   -.233E+03 0.892E+02 -.408E+03   0.245E+03 -.870E+02 0.431E+03   -.124E+02 -.196E+01 -.223E+02
   0.137E+03 -.243E+03 -.688E+02   -.141E+03 0.257E+03 0.485E+02   0.342E+01 -.144E+02 0.205E+02
   0.143E+03 -.302E+03 -.218E+03   -.149E+03 0.319E+03 0.210E+03   0.631E+01 -.170E+02 0.765E+01
   0.144E+03 0.277E+03 -.807E+02   -.144E+03 -.293E+03 0.547E+02   0.158E+00 0.162E+02 0.261E+02
   -.491E+03 0.358E+02 0.540E+02   0.514E+03 -.405E+02 -.614E+02   -.222E+02 0.471E+01 0.718E+01
   0.182E+03 0.343E+03 -.136E+02   -.188E+03 -.368E+03 -.109E+02   0.602E+01 0.243E+02 0.244E+02
   0.823E+02 0.270E+03 0.125E+02   -.838E+02 -.294E+03 -.347E+02   0.147E+01 0.243E+02 0.224E+02
   -.372E+03 0.609E+02 -.658E+02   0.397E+03 -.673E+02 0.470E+02   -.248E+02 0.629E+01 0.185E+02
   -.405E+03 0.496E+02 0.108E+03   0.422E+03 -.533E+02 -.115E+03   -.172E+02 0.373E+01 0.686E+01
   -.489E+02 -.283E+03 -.234E+03   0.497E+02 0.294E+03 0.226E+03   -.819E+00 -.117E+02 0.753E+01
   0.430E+03 -.500E+02 -.119E+03   -.448E+03 0.541E+02 0.126E+03   0.180E+02 -.414E+01 -.715E+01
   -.888E+02 0.316E+03 0.164E+03   0.889E+02 -.333E+03 -.156E+03   -.552E-01 0.171E+02 -.824E+01
   0.399E+03 0.120E+03 -.145E+03   -.418E+03 -.114E+03 0.153E+03   0.198E+02 -.563E+01 -.753E+01
   0.374E+03 -.739E+02 0.103E+03   -.399E+03 0.804E+02 -.841E+02   0.253E+02 -.650E+01 -.183E+02
   -.140E+03 0.249E+03 0.100E+03   0.145E+03 -.263E+03 -.799E+02   -.492E+01 0.142E+02 -.206E+02
   -.136E+03 0.275E+03 0.205E+03   0.142E+03 -.291E+03 -.197E+03   -.601E+01 0.163E+02 -.772E+01
   -.176E+03 -.345E+03 -.514E+01   0.181E+03 0.370E+03 0.285E+02   -.539E+01 -.254E+02 -.238E+02
   -.105E+03 -.258E+03 0.588E+02   0.106E+03 0.281E+03 -.362E+02   -.141E+01 -.228E+02 -.228E+02
   -.155E+03 -.273E+03 0.682E+02   0.156E+03 0.288E+03 -.424E+02   -.881E+00 -.156E+02 -.260E+02
 -----------------------------------------------------------------------------------------------
   0.420E+01 0.164E+01 0.184E+01   -.256E-12 -.398E-12 -.497E-12   -.450E+01 -.164E+01 -.136E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.40368      6.69243      3.96195        -0.109002     -0.107666      0.166875
      1.54027      5.25283     11.33827        -0.127635      0.058044      0.043098
      8.45450      1.28982      6.42380        -0.116245     -0.168012      0.057332
     -1.48313     10.65241      8.24537         0.102069      0.059590      0.081737
      5.43482      6.70639      3.37678        -0.111229     -0.145609     -0.005565
     -3.01476      7.99804      8.13296         0.013005      0.168181     -0.045673
      3.83488      4.09302      3.37085        -0.159201      0.016679     -0.166392
      3.19179      7.87445     11.31744        -0.064199      0.049979      0.267754
      9.97062      3.94294      6.55679         0.081903     -0.148036      0.435788
     -3.66024     11.86630     13.11821         0.001442      0.040513      0.008661
     -1.51180      2.76779     13.02704         0.019219      0.028747      0.030898
      5.38631      9.17474     13.20831         0.055930     -0.010373      0.113584
     -5.24900      9.16538      1.63382        -0.119689      0.048590     -0.005457
      1.57590      2.76915      1.52429        -0.143996     -0.145916     -0.111377
     10.62874      0.08985      1.55328        -0.014173     -0.033259     -0.053093
     -1.50989      5.27235      8.17775         0.041000     -0.068865      0.050960
      3.15794      7.85073      8.24712        -0.012755      0.087883     -0.023809
     10.00776      3.91959      3.39681         0.059321      0.021190     -0.104394
      5.34819      1.37230      3.38272        -0.043544     -0.197505      0.036060
      1.65850     10.62960     11.27654        -0.067674      0.128425     -0.132540
     -3.04127      8.03843     11.28308         0.050327     -0.008891      0.034913
      8.47887      6.66238      6.50966        -0.023014      0.106437      0.083243
      3.82043      4.10918      6.48229        -0.023884     -0.170881      0.012495
     -1.50262      2.69864      1.61971         0.764971     -0.230376     -0.388404
     -1.44014     10.73059     11.36911         0.832954      0.098874     -0.312826
     -1.48014      5.31076     11.38402         0.150244     -0.215018     -0.023682
      5.38875      1.32374      6.48093         0.268620     -0.405103      0.058405
      5.44281      9.19719      1.72546         0.656131      0.124246     -0.481764
      5.42933      6.75607      6.52711         0.453607      0.074707      0.103282
     -3.68644     11.81951      1.58720        -0.242265      0.039720      0.218419
      1.54177      5.16587      8.21351        -0.428210     -0.260559      0.154801
      1.58555     10.61651      8.17670        -0.789883      1.363729      0.791315
      8.41446      1.23613      3.29447        -0.379690     -0.600863      0.271696
      8.47716      9.25821     13.07304        -0.339630      0.037169      0.388838
      8.44753      6.62811      3.29971        -0.287975      0.967019      0.081833
     10.67053      0.15760     13.08792        -0.381069     -0.168514     -0.322806
      1.55686      2.78929     12.98873        -0.308720      0.282355      0.272014
     11.78294      1.32959      1.92455        -0.076157     -0.149438      0.077696
     -1.88806      9.32872     11.68004        -0.174242     -0.363384      0.088472
      0.01281      5.49997     11.85727         0.047728      0.009564      0.010342
     -1.82940      6.93499      7.95494         0.063557      0.021882     -0.015938
      1.97424      6.59103      7.94802         0.149013      0.387533     -0.077512
      6.88829      1.55958      6.83070        -0.050968      0.027287      0.022283
      4.89400     10.85945     13.12540         0.103496     -0.057535      0.030121
      6.86061      9.61035      2.11470        -0.196778     -0.065874      0.026473
     -4.80779     10.62375     12.74217         0.073113      0.170792     -0.081536
      8.85981      2.63237      2.97786         0.240664      0.611248     -0.127752
      5.00608      5.33632      6.86088        -0.054337     -0.170430      0.047084
      5.03936      3.03538      3.33990         0.057826      0.067873      0.023400
      2.02385      8.98455     11.35857         0.036836     -0.152896     -0.021882
      0.08099     10.38220      7.84457         0.079328     -0.043837     -0.063421
      8.78382      4.99879      6.76423        -0.064496      0.004050     -0.014831
      0.14069      2.44895     12.54566         0.008107     -0.015270     -0.050602
      2.03838      1.07152      1.55456         0.011198     -0.026573     -0.023570
      6.95001      6.40437      2.85433        -0.023859     -0.020064     -0.030618
     11.39465      3.76479      2.36095        -0.495332      0.427994      0.400276
     -2.29947     11.77250     12.03422        -0.317404      0.310044      0.234452
     -2.07390      4.17474     12.19701        -0.043760     -0.011352      0.021604
     11.21348      4.18287      7.52131        -0.146755     -0.050610     -0.134329
      4.43443      7.76657      7.05120        -0.247889      0.176578      0.103426
      4.89026      0.24164      7.46629        -0.032020      0.102413     -0.053943
      4.34689      8.14343     12.37874        -0.087911     -0.063668     -0.089388
      4.95725      8.10869      2.70528        -0.174892     -0.345080      0.341666
      4.28945      0.38864      2.45231         0.125852      0.071435      0.090284
     -4.24007      7.75764      7.15631        -0.056706     -0.044720     -0.054269
      2.10521      3.90994     12.06528         0.095604      0.002821     -0.052778
      2.65088      3.75237      2.36330         0.243099      0.131491      0.192622
      2.68128     11.65834     12.19689         0.286986      0.107565      0.230679
      8.99693      7.80030      2.49828        -0.011356     -0.294971      0.168665
      2.07545     11.68288      7.17317         0.063735      0.047189     -0.117369
      2.52773      4.16383      7.64792         0.178369     -0.121637     -0.105755
     -4.42278      8.18445     12.32354         0.197090     -0.209092     -0.168993
      9.28092      0.18457      2.64117         0.051847     -0.038208     -0.015356
     -0.06092      2.83857      2.09730        -0.267604     -0.004807     -0.000804
      0.01056     10.95254     11.75274        -0.385919     -0.037755     -0.008544
     -2.19721      6.58320     11.73037        -0.140817      0.261475      0.055810
      0.15271      4.90777      7.69167         0.175559      0.026072      0.004470
      2.32948      9.37737      7.91551         0.774823     -1.323895     -0.227177
      4.63073      2.56967      6.77287        -0.283338      0.484552      0.053130
      7.02982      9.11803     12.63208         0.106587      0.006102     -0.028591
      4.49723     10.34650      1.91122        -0.257418      0.301543      0.059368
      2.46686      1.61556     12.77420         0.282250     -0.362862     -0.062958
      9.19171      5.39125      2.92280         0.413965     -0.755314     -0.137625
      6.82272      7.03796      7.02722        -0.141335     -0.030521     -0.038141
      6.97447      1.00441      2.89397         0.181791      0.029657     -0.023744
     -2.37945      9.48836      7.72866        -0.114674     -0.172840     -0.044051
      2.47294      6.44966     11.73391         0.069362      0.060691      0.009855
      4.46255      5.54875      2.88915         0.102186      0.146314      0.018292
     11.29620      1.46074     12.62158         0.088705      0.151904     -0.057455
     -4.25260     10.49445      2.08073         0.045266      0.005195      0.034288
      9.35121      2.44364      6.95922         0.170651      0.262684      0.040481
     -1.58663      2.98051      0.12136        -0.023747     -0.014644      0.026926
     -1.56692     10.99042      9.82435        -0.026036     -0.012213      0.096797
     -1.47149      4.96612      9.92483         0.003802     -0.006100     -0.069891
      3.76152      7.73431      9.82746         0.064025     -0.022086     -0.264706
      5.25713      0.80803      5.07323         0.009946     -0.031559     -0.137715
      5.39685      8.63372      0.31896        -0.018054     -0.009725      0.101395
     -3.14672     11.66048      0.16679         0.106588     -0.053502     -0.329965
     10.41575      3.83024      5.02860         0.066018     -0.023911     -0.345471
      5.45102      6.92856      4.97493        -0.006450     -0.005234     -0.228156
     -3.48039      8.12877      9.66025        -0.032964      0.010806      0.035300
      1.53424      4.90997      9.75975         0.014987      0.000879     -0.139870
      3.28872      4.29114      4.87312        -0.043080      0.050848      0.069955
     10.11395      0.31563     14.50612        -0.040556      0.044059      0.224966
      8.60100      8.99409     14.57533         0.020109      0.037008     -0.224357
      8.53080      0.98401      4.84123        -0.002958      0.042894     -0.250806
      1.71649     11.17742      9.58102        -0.015608     -0.167246     -0.410178
      1.58987      3.30445     14.41359         0.004283     -0.000566     -0.103039
      8.45209      6.95371      4.76629        -0.015989     -0.037650     -0.093712
 -----------------------------------------------------------------------------------
    total drift:                               -0.299290      0.001259      0.473866


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.59560039 eV

  energy  without entropy=    -1008.59560039  energy(sigma->0) =    -1008.59560039
 
 d Force =-0.6205009E-01[-0.160E+00, 0.359E-01]  d Energy =-0.7182120E-01 0.977E-02
 d Force =-0.1440129E+02[-0.150E+02,-0.138E+02]  d Ewald  =-0.9246406E+01-0.515E+01


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


    POTLOK:  cpu time      2.2512: real time      2.2570


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


 stress matrix after NEB project (eV)
      3.22991     -3.12400     -3.06032
     -3.12609     10.83730      0.99359
     -3.05982      0.99519      2.92352
  FORCES: max atom, RMS     1.763477    0.403919
  FORCE total and by dimension    4.217038    1.363729
  Stress total and by dimension   13.291496   10.837300
 Steepest descent step on ions:
 trial-energy change:    0.071821  1 .order    0.070254   -0.047652    0.188160
  (g-gl).g = 0.477E-01      g.g   = 0.477E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.360E-01   g(Stress)= 0.117E-01 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.19580  (harmonic =   0.20208) maximal distance =0.00242989
 next E    = -1008.672075   (d E  =  -0.00465)


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


    WAVPRE:  cpu time      0.0198: real time      0.0200
    FEWALD:  cpu time      0.0020: real time      0.0020
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45196.13 KBytes
  max/ min on nodes  :       1616.41        996.49

    ORTHCH:  cpu time      0.1685: real time      0.1689
    POTLOK:  cpu time      2.3209: real time      2.3265
    EDDIAG:  cpu time      0.5033: real time      0.5046
     LOOP+:  cpu time    428.9749: real time    430.0837


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




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


    TRIAL :  cpu time      2.9566: real time      2.9640
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9642: real time      2.9717

 eigenvalue-minimisations  :  2910
 total energy-change (2. order) :-0.5613503E-01  (-0.8715583E+00)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4008696 magnetization       0.0500196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65265.63159672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.74514112
  PAW double counting   =     84663.20631543   -92097.40204400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21920.22857056
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.65172993 eV

  energy without entropy =    -1008.65172993  energy(sigma->0) =    -1008.65172993


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




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


    TRIAL :  cpu time      3.6501: real time      3.6594
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6512: real time      3.6607

 eigenvalue-minimisations  :  3890
 total energy-change (2. order) :-0.8540640E-01  (-0.8540634E-01)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4008696 magnetization       0.0500196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65265.63159672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.74514112
  PAW double counting   =     84663.20631543   -92097.40204400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21920.31397696
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.73713633 eV

  energy without entropy =    -1008.73713633  energy(sigma->0) =    -1008.73713633


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




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


    TRIAL :  cpu time      3.5244: real time      3.5332
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5255: real time      3.5346

 eigenvalue-minimisations  :  3630
 total energy-change (2. order) :-0.3430620E-02  (-0.3430619E-02)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4008696 magnetization       0.0500196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65265.63159672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.74514112
  PAW double counting   =     84663.20631543   -92097.40204400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21920.31740758
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.74056695 eV

  energy without entropy =    -1008.74056695  energy(sigma->0) =    -1008.74056695


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




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


    TRIAL :  cpu time      3.3948: real time      3.4033
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3960: real time      3.4046

 eigenvalue-minimisations  :  3910
 total energy-change (2. order) :-0.4640203E-03  (-0.4640197E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4008696 magnetization       0.0500196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65265.63159672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.74514112
  PAW double counting   =     84663.20631543   -92097.40204400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21920.31787160
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.74103097 eV

  energy without entropy =    -1008.74103097  energy(sigma->0) =    -1008.74103097


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




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


    TRIAL :  cpu time      3.1054: real time      3.1132
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1543: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      3.2608: real time      3.2693

 eigenvalue-minimisations  :  3420
 total energy-change (2. order) :-0.1011715E-03  (-0.1011735E-03)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3124115 magnetization       0.0530021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65265.63159672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.74514112
  PAW double counting   =     84663.20631543   -92097.40204400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21920.31797277
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.74113214 eV

  energy without entropy =    -1008.74113214  energy(sigma->0) =    -1008.74113214


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




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


    POTLOK:  cpu time      0.4773: real time      0.4785
    SETDIJ:  cpu time      1.7979: real time      1.8022
    TRIAL :  cpu time      1.8635: real time      1.8684
    CORREC:  cpu time      3.1773: real time      3.1853
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.4699: real time      7.4892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1553509E+00  (-0.2152505E-01)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.2774296 magnetization       0.0539676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65379.72607898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4549.29030566
  PAW double counting   =     84398.30527197   -91825.89649948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21819.21780519
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.58578123 eV

  energy without entropy =    -1008.58578123  energy(sigma->0) =    -1008.58578123


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




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


    POTLOK:  cpu time      0.4685: real time      0.4697
    SETDIJ:  cpu time      1.7881: real time      1.7924
    TRIAL :  cpu time      1.8773: real time      1.8823
    CORREC:  cpu time      3.2221: real time      3.2301
    CHARGE:  cpu time      0.1630: real time      0.1634
    --------------------------------------------
      LOOP:  cpu time      7.5198: real time      7.5392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2175098E-01  (-0.3859833E-01)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.2673591 magnetization       0.0549402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65370.69206815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4548.88240313
  PAW double counting   =     84393.83272855   -91818.22539462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21831.06422591
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.60753221 eV

  energy without entropy =    -1008.60753221  energy(sigma->0) =    -1008.60753221


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




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


    POTLOK:  cpu time      0.4595: real time      0.4606
    SETDIJ:  cpu time      1.8461: real time      1.8506
    TRIAL :  cpu time      1.9417: real time      1.9468
    CORREC:  cpu time      3.1583: real time      3.1662
    CHARGE:  cpu time      0.1935: real time      0.1940
    --------------------------------------------
      LOOP:  cpu time      7.6000: real time      7.6195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3877686E-01  (-0.4109441E-02)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.2607368 magnetization       0.0542101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65335.34163270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.60671292
  PAW double counting   =     84454.66876899   -91882.74225286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.49693021
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.64630907 eV

  energy without entropy =    -1008.64630907  energy(sigma->0) =    -1008.64630907


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




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


    POTLOK:  cpu time      0.4584: real time      0.4595
    SETDIJ:  cpu time      1.8450: real time      1.8494
    TRIAL :  cpu time      1.8507: real time      1.8556
    CORREC:  cpu time      3.2323: real time      3.2404
    CHARGE:  cpu time      0.1556: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      7.5428: real time      7.5622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3883468E-02  (-0.6822209E-02)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.1582483 magnetization       0.0527315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65334.64558683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.48500916
  PAW double counting   =     84466.06702969   -91895.33223192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21859.88343745
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.65019254 eV

  energy without entropy =    -1008.65019254  energy(sigma->0) =    -1008.65019254


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




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


    POTLOK:  cpu time      0.4604: real time      0.4616
    SETDIJ:  cpu time      1.7951: real time      1.7994
    TRIAL :  cpu time      1.8700: real time      1.8749
    CORREC:  cpu time      3.2544: real time      3.2626
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.5333: real time      7.5526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6582608E-02  (-0.2134473E-02)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.1559454 magnetization       0.0536448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65328.83979410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.12059157
  PAW double counting   =     84481.67265709   -91908.07719703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.19205747
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.65677515 eV

  energy without entropy =    -1008.65677515  energy(sigma->0) =    -1008.65677515


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




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


    POTLOK:  cpu time      0.4628: real time      0.4639
    SETDIJ:  cpu time      1.8653: real time      1.8698
    TRIAL :  cpu time      1.9108: real time      1.9158
    CORREC:  cpu time      3.3936: real time      3.4021
    CHARGE:  cpu time      0.1654: real time      0.1658
    --------------------------------------------
      LOOP:  cpu time      7.7988: real time      7.8188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2288709E-02  (-0.3160423E-02)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.2051040 magnetization       0.0550308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65326.78786539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.01275147
  PAW double counting   =     84483.71624752   -91910.13595056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21870.12327170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.65906385 eV

  energy without entropy =    -1008.65906385  energy(sigma->0) =    -1008.65906385


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




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


    POTLOK:  cpu time      0.4976: real time      0.4988
    SETDIJ:  cpu time      1.8486: real time      1.8530
    TRIAL :  cpu time      2.0381: real time      2.0434
    CORREC:  cpu time      3.2409: real time      3.2490
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.7776: real time      7.7975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3558746E-02  (-0.3123049E-02)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.2651108 magnetization       0.0554772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65326.46184793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.96768579
  PAW double counting   =     84487.70890417   -91916.80242928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.73396014
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.66262260 eV

  energy without entropy =    -1008.66262260  energy(sigma->0) =    -1008.66262260


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




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


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.8446: real time      1.8490
    TRIAL :  cpu time      1.8532: real time      1.8580
    CORREC:  cpu time      3.1631: real time      3.1711
    CHARGE:  cpu time      0.1715: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time      7.4916: real time      7.5105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3580311E-02  (-0.1311764E-02)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.2877188 magnetization       0.0546736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65324.37879869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85800877
  PAW double counting   =     84488.65993389   -91919.94073453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.52363715
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.66620291 eV

  energy without entropy =    -1008.66620291  energy(sigma->0) =    -1008.66620291


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




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


    POTLOK:  cpu time      0.4870: real time      0.4882
    SETDIJ:  cpu time      1.8099: real time      1.8143
    TRIAL :  cpu time      1.9466: real time      1.9517
    CORREC:  cpu time      3.2526: real time      3.2608
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.6496: real time      7.6689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1428252E-02  (-0.1065921E-02)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3019228 magnetization       0.0534825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65323.15952143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.79600496
  PAW double counting   =     84489.11685191   -91920.79833955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.28165185
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.66763116 eV

  energy without entropy =    -1008.66763116  energy(sigma->0) =    -1008.66763116


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




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


    POTLOK:  cpu time      0.4578: real time      0.4589
    SETDIJ:  cpu time      1.8353: real time      1.8397
    TRIAL :  cpu time      1.9445: real time      1.9496
    CORREC:  cpu time      3.1847: real time      3.1926
    CHARGE:  cpu time      0.1968: real time      0.1989
    --------------------------------------------
      LOOP:  cpu time      7.6199: real time      7.6409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9788759E-03  (-0.9491536E-03)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3051479 magnetization       0.0531281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65323.02193408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.77277966
  PAW double counting   =     84491.67710806   -91923.41734023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.33824824
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.66861004 eV

  energy without entropy =    -1008.66861004  energy(sigma->0) =    -1008.66861004


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




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


    POTLOK:  cpu time      0.5505: real time      0.5524
    SETDIJ:  cpu time      1.8634: real time      1.8762
    TRIAL :  cpu time      1.9183: real time      1.9233
    CORREC:  cpu time      3.2090: real time      3.2170
    CHARGE:  cpu time      0.1525: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.6947: real time      7.7229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7711424E-03  (-0.4991076E-03)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3044896 magnetization       0.0537703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65322.37642622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.72917181
  PAW double counting   =     84494.18395889   -91925.32935106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.53575940
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.66938118 eV

  energy without entropy =    -1008.66938118  energy(sigma->0) =    -1008.66938118


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




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


    POTLOK:  cpu time      0.4575: real time      0.4587
    SETDIJ:  cpu time      1.8239: real time      1.8282
    TRIAL :  cpu time      1.8443: real time      1.8492
    CORREC:  cpu time      3.1929: real time      3.2009
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.4710: real time      7.4902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3555311E-03  (-0.2988744E-03)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3081118 magnetization       0.0543316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65321.86859033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.69911472
  PAW double counting   =     84496.02478981   -91926.72958266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21870.45449304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.66973671 eV

  energy without entropy =    -1008.66973671  energy(sigma->0) =    -1008.66973671


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




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


    POTLOK:  cpu time      0.4636: real time      0.4648
    SETDIJ:  cpu time      1.8546: real time      1.8590
    TRIAL :  cpu time      2.0068: real time      2.0120
    CORREC:  cpu time      3.2130: real time      3.2210
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.6907: real time      7.7104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1910264E-03  (-0.3213525E-03)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3149471 magnetization       0.0546625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65322.07916497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70101274
  PAW double counting   =     84498.24989529   -91929.07119419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21870.12950141
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.66992774 eV

  energy without entropy =    -1008.66992774  energy(sigma->0) =    -1008.66992774


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




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


    POTLOK:  cpu time      0.4577: real time      0.4588
    SETDIJ:  cpu time      1.8611: real time      1.8655
    TRIAL :  cpu time      1.8455: real time      1.8503
    CORREC:  cpu time      3.3613: real time      3.3698
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.6782: real time      7.6976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2621710E-03  (-0.2144872E-03)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3159589 magnetization       0.0540951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65322.30682795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70289065
  PAW double counting   =     84501.11849702   -91932.27977738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.56399704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67018991 eV

  energy without entropy =    -1008.67018991  energy(sigma->0) =    -1008.67018991


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




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


    POTLOK:  cpu time      0.4618: real time      0.4630
    SETDIJ:  cpu time      1.8091: real time      1.8135
    TRIAL :  cpu time      1.9170: real time      1.9220
    CORREC:  cpu time      3.1936: real time      3.2016
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.5348: real time      7.5539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2223168E-03  (-0.3977546E-03)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3309421 magnetization       0.0524116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65321.88100350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68591351
  PAW double counting   =     84500.98407124   -91932.13043816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.98798010
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67041223 eV

  energy without entropy =    -1008.67041223  energy(sigma->0) =    -1008.67041223


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




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


    POTLOK:  cpu time      0.4607: real time      0.4618
    SETDIJ:  cpu time      1.8420: real time      1.8465
    TRIAL :  cpu time      1.8476: real time      1.8525
    CORREC:  cpu time      3.1919: real time      3.1999
    CHARGE:  cpu time      0.1631: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time      7.5060: real time      7.5254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3249665E-03  (-0.4269537E-03)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3431510 magnetization       0.0518133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65322.56830479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71075575
  PAW double counting   =     84503.27151518   -91935.45272777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.29100035
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67073719 eV

  energy without entropy =    -1008.67073719  energy(sigma->0) =    -1008.67073719


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




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


    POTLOK:  cpu time      0.4600: real time      0.4611
    SETDIJ:  cpu time      1.8151: real time      1.8195
    TRIAL :  cpu time      1.9146: real time      1.9195
    CORREC:  cpu time      3.1442: real time      3.1522
    CHARGE:  cpu time      0.1533: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.4880: real time      7.5073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3987868E-03  (-0.2970405E-03)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3444439 magnetization       0.0528400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65322.42007160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.70194219
  PAW double counting   =     84505.23679570   -91938.11896646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.72986060
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67113598 eV

  energy without entropy =    -1008.67113598  energy(sigma->0) =    -1008.67113598


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




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


    POTLOK:  cpu time      0.4629: real time      0.4640
    SETDIJ:  cpu time      1.8036: real time      1.8079
    TRIAL :  cpu time      1.8610: real time      1.8659
    CORREC:  cpu time      3.2210: real time      3.2291
    CHARGE:  cpu time      0.1572: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      7.5065: real time      7.5257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2958902E-03  (-0.1381263E-03)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3442576 magnetization       0.0536442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65322.05405958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68526682
  PAW double counting   =     84505.77639678   -91938.62246088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.11559980
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67143187 eV

  energy without entropy =    -1008.67143187  energy(sigma->0) =    -1008.67143187


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




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


    POTLOK:  cpu time      0.5347: real time      0.5360
    SETDIJ:  cpu time      1.8271: real time      1.8314
    TRIAL :  cpu time      1.8605: real time      1.8653
    CORREC:  cpu time      3.1973: real time      3.2052
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.5722: real time      7.5913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1208919E-03  (-0.9018658E-04)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3431762 magnetization       0.0541908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65322.12250520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68635717
  PAW double counting   =     84505.94771395   -91938.72435179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.11779168
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67155276 eV

  energy without entropy =    -1008.67155276  energy(sigma->0) =    -1008.67155276


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




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


    POTLOK:  cpu time      0.4614: real time      0.4625
    SETDIJ:  cpu time      1.8098: real time      1.8141
    TRIAL :  cpu time      1.8461: real time      1.8509
    CORREC:  cpu time      3.1492: real time      3.1571
    CHARGE:  cpu time      0.1534: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.4206: real time      7.4396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7793480E-04  (-0.8718318E-04)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3427478 magnetization       0.0540586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65322.02151785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.68118856
  PAW double counting   =     84505.56057724   -91938.15106455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.39983889
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67163070 eV

  energy without entropy =    -1008.67163070  energy(sigma->0) =    -1008.67163070


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




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


    POTLOK:  cpu time      0.4616: real time      0.4627
    SETDIJ:  cpu time      1.8303: real time      1.8347
    TRIAL :  cpu time      2.0198: real time      2.0251
    CORREC:  cpu time      3.2672: real time      3.2754
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.7314: real time      7.7512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8697048E-04  (-0.6804814E-04)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3450259 magnetization       0.0539692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65321.60927355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.66522338
  PAW double counting   =     84504.58258380   -91936.97244954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.99682654
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67171767 eV

  energy without entropy =    -1008.67171767  energy(sigma->0) =    -1008.67171767


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




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


    POTLOK:  cpu time      0.4813: real time      0.4825
    SETDIJ:  cpu time      1.8420: real time      1.8465
    TRIAL :  cpu time      1.8742: real time      1.8791
    CORREC:  cpu time      3.3993: real time      3.4078
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.7494: real time      7.7690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6958818E-04  (-0.3086241E-04)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3465978 magnetization       0.0540197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65321.57353786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.66406798
  PAW double counting   =     84503.85302841   -91936.23997994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.03439064
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67178726 eV

  energy without entropy =    -1008.67178726  energy(sigma->0) =    -1008.67178726


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




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


    POTLOK:  cpu time      0.4593: real time      0.4604
    SETDIJ:  cpu time      1.8024: real time      1.8067
    TRIAL :  cpu time      2.0059: real time      2.0115
    CORREC:  cpu time      3.1710: real time      3.1790
    CHARGE:  cpu time      0.1528: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.5924: real time      7.6120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2948289E-04  (-0.3128207E-04)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3480935 magnetization       0.0542175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65321.58360450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.66486151
  PAW double counting   =     84503.48693078   -91935.90759430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.99143502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67181674 eV

  energy without entropy =    -1008.67181674  energy(sigma->0) =    -1008.67181674


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




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


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.8106: real time      1.8150
    TRIAL :  cpu time      1.8430: real time      1.8479
    CORREC:  cpu time      3.1358: real time      3.1436
    CHARGE:  cpu time      0.1545: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      7.4027: real time      7.4215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3374099E-04  (-0.3416148E-04)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3508386 magnetization       0.0545195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65321.42825254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.65972167
  PAW double counting   =     84502.84063685   -91935.26068036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.14230088
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67185048 eV

  energy without entropy =    -1008.67185048  energy(sigma->0) =    -1008.67185048


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




--------------------------------------- Iteration      3(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4601: real time      0.4613
    SETDIJ:  cpu time      1.8422: real time      1.8466
    TRIAL :  cpu time      1.9918: real time      1.9971
    CORREC:  cpu time      3.1808: real time      3.1888
    CHARGE:  cpu time      0.1617: real time      0.1621
    --------------------------------------------
      LOOP:  cpu time      7.6377: real time      7.6570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3544384E-04  (-0.2340325E-04)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3545077 magnetization       0.0548066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65321.23311139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.65334978
  PAW double counting   =     84502.10871188   -91934.60582205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.25403894
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67188592 eV

  energy without entropy =    -1008.67188592  energy(sigma->0) =    -1008.67188592


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




--------------------------------------- Iteration      3(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4784: real time      0.4796
    SETDIJ:  cpu time      1.8316: real time      1.8360
    TRIAL :  cpu time      1.8835: real time      1.8884
    CORREC:  cpu time      3.1979: real time      3.2060
    CHARGE:  cpu time      0.1615: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time      7.5539: real time      7.5732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2342259E-04  (-0.1938001E-04)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3581465 magnetization       0.0550242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65321.12121606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.64974550
  PAW double counting   =     84501.52633718   -91934.17726782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.20853294
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67190935 eV

  energy without entropy =    -1008.67190935  energy(sigma->0) =    -1008.67190935


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




--------------------------------------- Iteration      3(  32)  ---------------------------------------


    POTLOK:  cpu time      0.5129: real time      0.5155
    SETDIJ:  cpu time      1.7920: real time      1.7968
    TRIAL :  cpu time      1.9078: real time      1.9136
    CORREC:  cpu time      3.1951: real time      3.2031
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.5607: real time      7.5824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1929271E-04  (-0.2492826E-04)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3623104 magnetization       0.0552338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65321.06224294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.64716988
  PAW double counting   =     84501.16161036   -91933.98630189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.09118884
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67192864 eV

  energy without entropy =    -1008.67192864  energy(sigma->0) =    -1008.67192864


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




--------------------------------------- Iteration      3(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4592: real time      0.4603
    SETDIJ:  cpu time      1.8971: real time      1.9016
    TRIAL :  cpu time      1.8615: real time      1.8664
    CORREC:  cpu time      3.1411: real time      3.1490
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.5118: real time      7.5310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2497998E-04  (-0.1414998E-04)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3644810 magnetization       0.0553529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65320.92334388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.64008988
  PAW double counting   =     84500.76663746   -91933.78047643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.03388543
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67195362 eV

  energy without entropy =    -1008.67195362  energy(sigma->0) =    -1008.67195362


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




--------------------------------------- Iteration      3(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4671: real time      0.4683
    SETDIJ:  cpu time      1.8037: real time      1.8080
    TRIAL :  cpu time      1.9674: real time      1.9726
    CORREC:  cpu time      3.1774: real time      3.1853
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.5750: real time      7.5943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1404833E-04  (-0.1081948E-04)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3660714 magnetization       0.0554517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65320.68435697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.62831683
  PAW double counting   =     84500.42565536   -91933.50306849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.19753920
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67196767 eV

  energy without entropy =    -1008.67196767  energy(sigma->0) =    -1008.67196767


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




--------------------------------------- Iteration      3(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4793: real time      0.4805
    SETDIJ:  cpu time      1.8024: real time      1.8067
    TRIAL :  cpu time      1.9476: real time      1.9527
    CORREC:  cpu time      3.3573: real time      3.3657
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.7398: real time      7.7596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1094528E-04  (-0.1254264E-04)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3675783 magnetization       0.0555562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65320.46184039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.61659894
  PAW double counting   =     84500.18299582   -91933.29550518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.37325260
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67197861 eV

  energy without entropy =    -1008.67197861  energy(sigma->0) =    -1008.67197861


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




--------------------------------------- Iteration      3(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4638: real time      0.4649
    SETDIJ:  cpu time      1.7993: real time      1.8036
    TRIAL :  cpu time      2.0349: real time      2.0402
    CORREC:  cpu time      3.1834: real time      3.1913
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.6340: real time      7.6535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1180418E-04  (-0.8030547E-05)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3678229 magnetization       0.0556005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65320.32979490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.60831395
  PAW double counting   =     84500.07844852   -91933.23893448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.44904829
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67199042 eV

  energy without entropy =    -1008.67199042  energy(sigma->0) =    -1008.67199042


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




--------------------------------------- Iteration      3(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4674: real time      0.4686
    SETDIJ:  cpu time      1.8963: real time      1.9009
    TRIAL :  cpu time      1.8928: real time      1.8977
    CORREC:  cpu time      3.1889: real time      3.1968
    EDDIAG:  cpu time      0.5244: real time      0.5258
    CHARGE:  cpu time      0.1707: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time      8.1413: real time      8.1622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7633367E-05  (-0.4612433E-05)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3679267 magnetization       0.0556408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       960.54643322
  Ewald energy   TEWEN  =     -4135.16425003
  -Hartree energ DENC   =    -65320.38708353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.61023484
  PAW double counting   =     84500.15689035   -91933.33974803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.37131648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67199805 eV

  energy without entropy =    -1008.67199805  energy(sigma->0) =    -1008.67199805


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


  average scaling for gradient   0.1589


 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 -85.8351       2 -53.8319       3 -54.2255       4 -54.2102       5 -53.9721
       6 -51.7034       7 -52.2428       8 -51.9683       9 -51.7251      10-106.0337
      11-105.8802      12-105.4542      13-105.8818      14-105.5232      15-106.0042
      16-104.7746      17-105.6539      18-105.3845      19-105.7542      20-105.6817
      21-105.3817      22-104.7692      23-105.7871      24 -84.9191      25 -85.5299
      26 -85.2211      27 -86.1142      28 -85.4458      29 -85.2397      30 -85.0622
      31 -85.2412      32 -86.0696      33 -85.5378      34 -84.8961      35 -85.2193
      36 -85.0393      37 -85.4314      38-125.3213      39-125.5363      40-126.2480
      41-123.5151      42-125.4097      43-126.8823      44-125.2707      45-125.5823
      46-125.3132      47-125.5553      48-125.4102      49-124.1896      50-123.9638
      51-126.8533      52-123.5325      53-125.5769      54-125.2861      55-126.2317
      56-125.0811      57-125.6098      58-125.3752      59-123.4589      60-125.3365
      61-126.7831      62-123.8139      63-126.3300      64-125.3929      65-123.4400
      66-126.2497      67-124.0492      68-125.3309      69-125.3799      70-126.7634
      71-125.3959      72-125.0618      73-125.6095      74-125.1085      75-125.5447
      76-125.3487      77-125.0472      78-125.9488      79-126.0055      80-125.0592
      81-125.6505      82-125.6555      83-125.3337      84-125.0355      85-125.5736
      86-125.1032      87-125.0401      88-125.3877      89-125.2922      90-125.3191
      91-125.1319      92-125.3083      93-126.6191      94-125.1789      95-123.8265
      96-125.9669      97-125.4685      98-125.3629      99-123.7089     100-126.3447
     101-123.6800     102-126.2812     103-124.2205     104-125.3438     105-125.2745
     106-126.6435     107-125.9301     108-125.4656     109-125.1759
 
 
 
 E-fermi :   1.3135     XC(G=0):  -6.4940     alpha+bet : -5.9012

 Fermi energy:         1.3135133134

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1739      1.00000
      2    -140.1580      1.00000
      3    -139.9213      1.00000
      4    -139.7800      1.00000
      5    -138.1802      1.00000
      6    -137.9048      1.00000
      7    -137.6599      1.00000
      8    -137.6361      1.00000
      9    -113.1438      1.00000
     10    -106.8570      1.00000
     11    -106.8284      1.00000
     12    -106.7051      1.00000
     13    -106.7040      1.00000
     14    -106.6120      1.00000
     15    -106.5783      1.00000
     16    -106.5051      1.00000
     17    -106.4772      1.00000
     18    -106.3464      1.00000
     19    -106.2766      1.00000
     20    -106.2071      1.00000
     21    -106.2046      1.00000
     22    -105.5978      1.00000
     23    -105.5932      1.00000
     24     -94.4237      1.00000
     25     -94.4078      1.00000
     26     -94.4060      1.00000
     27     -94.3908      1.00000
     28     -94.3421      1.00000
     29     -94.3263      1.00000
     30     -94.1630      1.00000
     31     -94.1523      1.00000
     32     -94.1049      1.00000
     33     -94.0202      1.00000
     34     -94.0097      1.00000
     35     -93.9601      1.00000
     36     -92.4275      1.00000
     37     -92.3847      1.00000
     38     -92.3724      1.00000
     39     -92.1514      1.00000
     40     -92.1116      1.00000
     41     -92.0969      1.00000
     42     -91.9187      1.00000
     43     -91.8964      1.00000
     44     -91.8573      1.00000
     45     -91.8465      1.00000
     46     -91.8342      1.00000
     47     -91.8239      1.00000
     48     -69.0700      1.00000
     49     -69.0585      1.00000
     50     -69.0283      1.00000
     51     -66.5972      1.00000
     52     -66.5854      1.00000
     53     -66.5765      1.00000
     54     -66.5675      1.00000
     55     -66.5563      1.00000
     56     -66.5481      1.00000
     57     -66.4473      1.00000
     58     -66.4456      1.00000
     59     -66.4362      1.00000
     60     -66.4351      1.00000
     61     -66.4188      1.00000
     62     -66.4177      1.00000
     63     -66.3639      1.00000
     64     -66.3471      1.00000
     65     -66.3330      1.00000
     66     -66.3096      1.00000
     67     -66.3079      1.00000
     68     -66.2789      1.00000
     69     -66.2616      1.00000
     70     -66.2350      1.00000
     71     -66.2297      1.00000
     72     -66.2173      1.00000
     73     -66.2044      1.00000
     74     -66.1711      1.00000
     75     -66.1032      1.00000
     76     -66.0830      1.00000
     77     -66.0398      1.00000
     78     -66.0324      1.00000
     79     -66.0163      1.00000
     80     -65.9696      1.00000
     81     -65.9627      1.00000
     82     -65.9606      1.00000
     83     -65.9418      1.00000
     84     -65.9381      1.00000
     85     -65.9038      1.00000
     86     -65.9018      1.00000
     87     -65.3689      1.00000
     88     -65.3629      1.00000
     89     -65.3278      1.00000
     90     -65.3257      1.00000
     91     -65.2815      1.00000
     92     -65.2753      1.00000
     93     -25.6723      1.00000
     94     -25.3643      1.00000
     95     -24.9711      1.00000
     96     -24.9549      1.00000
     97     -24.9396      1.00000
     98     -24.8907      1.00000
     99     -24.6630      1.00000
    100     -24.6413      1.00000
    101     -24.5302      1.00000
    102     -24.4987      1.00000
    103     -24.3471      1.00000
    104     -24.3123      1.00000
    105     -24.2041      1.00000
    106     -24.1720      1.00000
    107     -23.9208      1.00000
    108     -23.3522      1.00000
    109     -23.3096      1.00000
    110     -23.1745      1.00000
    111     -23.1251      1.00000
    112     -22.9497      1.00000
    113     -22.8923      1.00000
    114     -22.8567      1.00000
    115     -22.6932      1.00000
    116     -22.6584      1.00000
    117     -22.5906      1.00000
    118     -22.5563      1.00000
    119     -22.4888      1.00000
    120     -22.4623      1.00000
    121     -22.3840      1.00000
    122     -22.3404      1.00000
    123     -22.2683      1.00000
    124     -22.2520      1.00000
    125     -22.2496      1.00000
    126     -22.2165      1.00000
    127     -22.2134      1.00000
    128     -22.1773      1.00000
    129     -22.1556      1.00000
    130     -22.0579      1.00000
    131     -22.0342      1.00000
    132     -22.0010      1.00000
    133     -21.9881      1.00000
    134     -21.9852      1.00000
    135     -21.9786      1.00000
    136     -21.9510      1.00000
    137     -21.9433      1.00000
    138     -21.9178      1.00000
    139     -21.9088      1.00000
    140     -21.8866      1.00000
    141     -21.8843      1.00000
    142     -21.8663      1.00000
    143     -21.8452      1.00000
    144     -21.8144      1.00000
    145     -21.7959      1.00000
    146     -21.7634      1.00000
    147     -21.7555      1.00000
    148     -21.7486      1.00000
    149     -21.7290      1.00000
    150     -21.7018      1.00000
    151     -21.6840      1.00000
    152     -21.6524      1.00000
    153     -20.9918      1.00000
    154     -20.7347      1.00000
    155     -20.5550      1.00000
    156     -20.4490      1.00000
    157     -20.3021      1.00000
    158     -20.2443      1.00000
    159     -20.0296      1.00000
    160     -19.9988      1.00000
    161     -19.8175      1.00000
    162     -19.7496      1.00000
    163     -19.7151      1.00000
    164     -19.5419      1.00000
    165     -14.1213      1.00000
    166     -13.3493      1.00000
    167     -13.2695      1.00000
    168     -13.1960      1.00000
    169     -13.0298      1.00000
    170     -12.6042      1.00000
    171     -12.2074      1.00000
    172     -12.1500      1.00000
    173     -12.0968      1.00000
    174     -12.0617      1.00000
    175     -11.8294      1.00000
    176     -11.7959      1.00000
    177     -11.7798      1.00000
    178     -11.5254      1.00000
    179     -11.3951      1.00000
    180     -10.8365      1.00000
    181     -10.7905      1.00000
    182     -10.7669      1.00000
    183     -10.7024      1.00000
    184     -10.4524      1.00000
    185     -10.2902      1.00000
    186     -10.2554      1.00000
    187     -10.1863      1.00000
    188     -10.1576      1.00000
    189     -10.0380      1.00000
    190     -10.0021      1.00000
    191      -9.9255      1.00000
    192      -9.8825      1.00000
    193      -9.7910      1.00000
    194      -9.7671      1.00000
    195      -9.7129      1.00000
    196      -9.5707      1.00000
    197      -9.5323      1.00000
    198      -9.5117      1.00000
    199      -9.3832      1.00000
    200      -9.3612      1.00000
    201      -9.2815      1.00000
    202      -9.2575      1.00000
    203      -9.1387      1.00000
    204      -9.1347      1.00000
    205      -9.0574      1.00000
    206      -9.0356      1.00000
    207      -8.9905      1.00000
    208      -8.9153      1.00000
    209      -8.9070      1.00000
    210      -8.8795      1.00000
    211      -8.8493      1.00000
    212      -8.8379      1.00000
    213      -8.7890      1.00000
    214      -8.7611      1.00000
    215      -8.7242      1.00000
    216      -8.6614      1.00000
    217      -8.5941      1.00000
    218      -8.5260      1.00000
    219      -8.5001      1.00000
    220      -8.4442      1.00000
    221      -8.4310      1.00000
    222      -8.3929      1.00000
    223      -8.2865      1.00000
    224      -8.2309      1.00000
    225      -7.9564      1.00000
    226      -7.7648      1.00000
    227      -7.6087      1.00000
    228      -7.5313      1.00000
    229      -7.4312      1.00000
    230      -7.3826      1.00000
    231      -7.3422      1.00000
    232      -7.2327      1.00000
    233      -7.1511      1.00000
    234      -7.1400      1.00000
    235      -7.0359      1.00000
    236      -7.0084      1.00000
    237      -6.9816      1.00000
    238      -6.9140      1.00000
    239      -6.8509      1.00000
    240      -6.8162      1.00000
    241      -6.7115      1.00000
    242      -6.6839      1.00000
    243      -6.6368      1.00000
    244      -6.6026      1.00000
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    246      -6.5643      1.00000
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    249      -6.5105      1.00000
    250      -6.4913      1.00000
    251      -6.4778      1.00000
    252      -6.4663      1.00000
    253      -6.4095      1.00000
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    255      -6.3804      1.00000
    256      -6.3696      1.00000
    257      -6.3609      1.00000
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    259      -6.2993      1.00000
    260      -6.2611      1.00000
    261      -6.2176      1.00000
    262      -6.1589      1.00000
    263      -6.1361      1.00000
    264      -6.1243      1.00000
    265      -6.0804      1.00000
    266      -5.9695      1.00000
    267      -5.9238      1.00000
    268      -5.9116      1.00000
    269      -5.8708      1.00000
    270      -5.8565      1.00000
    271      -5.8448      1.00000
    272      -5.8244      1.00000
    273      -5.8194      1.00000
    274      -5.8020      1.00000
    275      -5.7593      1.00000
    276      -5.7140      1.00000
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    278      -5.5366      1.00000
    279      -5.5262      1.00000
    280      -5.4933      1.00000
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    282      -5.4614      1.00000
    283      -5.4446      1.00000
    284      -5.4036      1.00000
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    286      -5.3541      1.00000
    287      -5.3457      1.00000
    288      -5.3333      1.00000
    289      -5.2851      1.00000
    290      -5.2713      1.00000
    291      -5.2490      1.00000
    292      -5.2238      1.00000
    293      -5.1938      1.00000
    294      -5.1900      1.00000
    295      -5.1628      1.00000
    296      -5.1457      1.00000
    297      -5.1247      1.00000
    298      -5.1182      1.00000
    299      -5.1090      1.00000
    300      -5.1018      1.00000
    301      -5.0689      1.00000
    302      -5.0489      1.00000
    303      -5.0336      1.00000
    304      -5.0258      1.00000
    305      -4.9961      1.00000
    306      -4.9663      1.00000
    307      -4.9523      1.00000
    308      -4.9279      1.00000
    309      -4.8736      1.00000
    310      -4.8705      1.00000
    311      -4.8454      1.00000
    312      -4.7823      1.00000
    313      -4.7057      1.00000
    314      -4.6818      1.00000
    315      -4.6626      1.00000
    316      -4.6033      1.00000
    317      -4.5811      1.00000
    318      -4.5463      1.00000
    319      -4.5213      1.00000
    320      -4.4845      1.00000
    321      -4.4781      1.00000
    322      -4.4361      1.00000
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    324      -4.3469      1.00000
    325      -4.3122      1.00000
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    346      -3.8455      1.00000
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    350      -3.7884      1.00000
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    368      -3.2126      1.00000
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    371      -2.9199      1.00000
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    380      -2.1291      1.00000
    381       0.3126      1.00000
    382       0.3592      1.00000
    383       0.3667      1.00000
    384       0.4102      1.00000
    385       0.4762      1.00000
    386       2.0865      0.00000
    387       3.3738      0.00000
    388       4.0288      0.00000
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    390       4.5226      0.00000
    391       4.6270      0.00000
    392       4.7036      0.00000
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    394       4.8704      0.00000
    395       5.0469      0.00000
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    470       7.9208      0.00000
    471       7.9257      0.00000
    472       7.9659      0.00000
    473       8.0202      0.00000
    474       8.0481      0.00000
    475       8.0624      0.00000
    476       8.0840      0.00000
    477       8.1257      0.00000
    478       8.1264      0.00000
    479       8.1506      0.00000
    480       8.1964      0.00000
    481       8.2085      0.00000
    482       8.2430      0.00000
    483       8.2952      0.00000
    484       8.3095      0.00000
    485       8.3492      0.00000
    486       8.3593      0.00000
    487       8.4080      0.00000
    488       8.4414      0.00000
    489       8.4844      0.00000
    490       8.5113      0.00000
    491       8.5407      0.00000
    492       8.5876      0.00000
    493       8.6092      0.00000
    494       8.6489      0.00000
    495       8.6605      0.00000
    496       8.7079      0.00000
    497       8.7477      0.00000
    498       8.7568      0.00000
    499       8.7909      0.00000
    500       8.8157      0.00000
    501       8.8399      0.00000
    502       8.8700      0.00000
    503       8.9083      0.00000
    504       8.9269      0.00000
    505       8.9532      0.00000
    506       8.9817      0.00000
    507       9.0077      0.00000
    508       9.0599      0.00000
    509       9.0666      0.00000
    510       9.1157      0.00000
    511       9.1397      0.00000
    512       9.1602      0.00000
    513       9.1954      0.00000
    514       9.2497      0.00000
    515       9.2746      0.00000
    516       9.3124      0.00000
    517       9.3187      0.00000
    518       9.3546      0.00000
    519       9.3891      0.00000
    520       9.4289      0.00000
 Fermi energy:         1.3135133134

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1739      1.00000
      2    -140.1580      1.00000
      3    -139.9212      1.00000
      4    -139.7799      1.00000
      5    -138.1802      1.00000
      6    -137.9048      1.00000
      7    -137.6599      1.00000
      8    -137.6361      1.00000
      9    -113.0892      1.00000
     10    -106.8570      1.00000
     11    -106.8284      1.00000
     12    -106.7051      1.00000
     13    -106.7040      1.00000
     14    -106.6121      1.00000
     15    -106.5783      1.00000
     16    -106.5051      1.00000
     17    -106.4772      1.00000
     18    -106.3464      1.00000
     19    -106.2766      1.00000
     20    -106.2071      1.00000
     21    -106.2045      1.00000
     22    -105.5977      1.00000
     23    -105.5932      1.00000
     24     -94.4237      1.00000
     25     -94.4077      1.00000
     26     -94.4060      1.00000
     27     -94.3908      1.00000
     28     -94.3421      1.00000
     29     -94.3263      1.00000
     30     -94.1628      1.00000
     31     -94.1521      1.00000
     32     -94.1046      1.00000
     33     -94.0202      1.00000
     34     -94.0098      1.00000
     35     -93.9601      1.00000
     36     -92.4272      1.00000
     37     -92.3843      1.00000
     38     -92.3722      1.00000
     39     -92.1514      1.00000
     40     -92.1116      1.00000
     41     -92.0969      1.00000
     42     -91.9187      1.00000
     43     -91.8964      1.00000
     44     -91.8573      1.00000
     45     -91.8465      1.00000
     46     -91.8342      1.00000
     47     -91.8239      1.00000
     48     -69.0698      1.00000
     49     -69.0043      1.00000
     50     -68.9792      1.00000
     51     -66.5971      1.00000
     52     -66.5854      1.00000
     53     -66.5765      1.00000
     54     -66.5675      1.00000
     55     -66.5563      1.00000
     56     -66.5481      1.00000
     57     -66.4473      1.00000
     58     -66.4456      1.00000
     59     -66.4362      1.00000
     60     -66.4350      1.00000
     61     -66.4188      1.00000
     62     -66.4177      1.00000
     63     -66.3640      1.00000
     64     -66.3473      1.00000
     65     -66.3330      1.00000
     66     -66.3099      1.00000
     67     -66.3079      1.00000
     68     -66.2789      1.00000
     69     -66.2615      1.00000
     70     -66.2349      1.00000
     71     -66.2296      1.00000
     72     -66.2173      1.00000
     73     -66.2044      1.00000
     74     -66.1710      1.00000
     75     -66.1032      1.00000
     76     -66.0830      1.00000
     77     -66.0398      1.00000
     78     -66.0324      1.00000
     79     -66.0162      1.00000
     80     -65.9696      1.00000
     81     -65.9627      1.00000
     82     -65.9605      1.00000
     83     -65.9418      1.00000
     84     -65.9381      1.00000
     85     -65.9038      1.00000
     86     -65.9017      1.00000
     87     -65.3688      1.00000
     88     -65.3629      1.00000
     89     -65.3277      1.00000
     90     -65.3257      1.00000
     91     -65.2814      1.00000
     92     -65.2753      1.00000
     93     -25.6724      1.00000
     94     -25.3645      1.00000
     95     -24.9726      1.00000
     96     -24.9567      1.00000
     97     -24.9402      1.00000
     98     -24.8907      1.00000
     99     -24.6653      1.00000
    100     -24.6423      1.00000
    101     -24.5312      1.00000
    102     -24.5006      1.00000
    103     -24.3472      1.00000
    104     -24.3123      1.00000
    105     -24.2041      1.00000
    106     -24.1720      1.00000
    107     -23.9208      1.00000
    108     -23.3525      1.00000
    109     -23.3096      1.00000
    110     -23.1821      1.00000
    111     -23.1254      1.00000
    112     -22.9501      1.00000
    113     -22.8924      1.00000
    114     -22.8568      1.00000
    115     -22.6939      1.00000
    116     -22.6591      1.00000
    117     -22.5966      1.00000
    118     -22.5567      1.00000
    119     -22.4911      1.00000
    120     -22.4644      1.00000
    121     -22.3844      1.00000
    122     -22.3405      1.00000
    123     -22.2705      1.00000
    124     -22.2562      1.00000
    125     -22.2506      1.00000
    126     -22.2375      1.00000
    127     -22.2160      1.00000
    128     -22.1776      1.00000
    129     -22.1569      1.00000
    130     -22.0608      1.00000
    131     -22.0343      1.00000
    132     -22.0012      1.00000
    133     -21.9882      1.00000
    134     -21.9855      1.00000
    135     -21.9789      1.00000
    136     -21.9517      1.00000
    137     -21.9434      1.00000
    138     -21.9180      1.00000
    139     -21.9090      1.00000
    140     -21.8873      1.00000
    141     -21.8861      1.00000
    142     -21.8664      1.00000
    143     -21.8454      1.00000
    144     -21.8145      1.00000
    145     -21.7966      1.00000
    146     -21.7640      1.00000
    147     -21.7558      1.00000
    148     -21.7487      1.00000
    149     -21.7292      1.00000
    150     -21.7018      1.00000
    151     -21.6841      1.00000
    152     -21.6524      1.00000
    153     -21.0124      1.00000
    154     -20.7348      1.00000
    155     -20.5550      1.00000
    156     -20.4490      1.00000
    157     -20.3236      1.00000
    158     -20.2518      1.00000
    159     -20.0296      1.00000
    160     -19.9989      1.00000
    161     -19.8175      1.00000
    162     -19.7496      1.00000
    163     -19.7151      1.00000
    164     -19.5419      1.00000
    165     -14.1215      1.00000
    166     -13.3537      1.00000
    167     -13.2697      1.00000
    168     -13.1967      1.00000
    169     -13.0301      1.00000
    170     -12.6048      1.00000
    171     -12.2094      1.00000
    172     -12.1514      1.00000
    173     -12.0979      1.00000
    174     -12.0632      1.00000
    175     -11.8297      1.00000
    176     -11.7965      1.00000
    177     -11.7800      1.00000
    178     -11.5256      1.00000
    179     -11.3952      1.00000
    180     -10.8367      1.00000
    181     -10.7916      1.00000
    182     -10.7690      1.00000
    183     -10.7031      1.00000
    184     -10.4529      1.00000
    185     -10.2920      1.00000
    186     -10.2564      1.00000
    187     -10.1875      1.00000
    188     -10.1589      1.00000
    189     -10.0385      1.00000
    190     -10.0027      1.00000
    191      -9.9277      1.00000
    192      -9.8839      1.00000
    193      -9.7916      1.00000
    194      -9.7679      1.00000
    195      -9.7163      1.00000
    196      -9.5715      1.00000
    197      -9.5340      1.00000
    198      -9.5130      1.00000
    199      -9.3848      1.00000
    200      -9.3614      1.00000
    201      -9.2823      1.00000
    202      -9.2584      1.00000
    203      -9.1394      1.00000
    204      -9.1354      1.00000
    205      -9.0582      1.00000
    206      -9.0361      1.00000
    207      -8.9913      1.00000
    208      -8.9158      1.00000
    209      -8.9077      1.00000
    210      -8.8798      1.00000
    211      -8.8495      1.00000
    212      -8.8383      1.00000
    213      -8.7892      1.00000
    214      -8.7629      1.00000
    215      -8.7245      1.00000
    216      -8.6616      1.00000
    217      -8.5944      1.00000
    218      -8.5265      1.00000
    219      -8.5005      1.00000
    220      -8.4450      1.00000
    221      -8.4314      1.00000
    222      -8.3941      1.00000
    223      -8.2871      1.00000
    224      -8.2311      1.00000
    225      -7.9568      1.00000
    226      -7.7754      1.00000
    227      -7.6089      1.00000
    228      -7.5355      1.00000
    229      -7.4318      1.00000
    230      -7.3830      1.00000
    231      -7.3429      1.00000
    232      -7.2416      1.00000
    233      -7.1610      1.00000
    234      -7.1416      1.00000
    235      -7.0363      1.00000
    236      -7.0121      1.00000
    237      -6.9837      1.00000
    238      -6.9216      1.00000
    239      -6.8514      1.00000
    240      -6.8164      1.00000
    241      -6.7134      1.00000
    242      -6.6845      1.00000
    243      -6.6398      1.00000
    244      -6.6043      1.00000
    245      -6.5932      1.00000
    246      -6.5655      1.00000
    247      -6.5449      1.00000
    248      -6.5330      1.00000
    249      -6.5121      1.00000
    250      -6.4916      1.00000
    251      -6.4809      1.00000
    252      -6.4667      1.00000
    253      -6.4108      1.00000
    254      -6.4002      1.00000
    255      -6.3812      1.00000
    256      -6.3701      1.00000
    257      -6.3615      1.00000
    258      -6.3184      1.00000
    259      -6.2997      1.00000
    260      -6.2615      1.00000
    261      -6.2196      1.00000
    262      -6.1596      1.00000
    263      -6.1376      1.00000
    264      -6.1301      1.00000
    265      -6.0819      1.00000
    266      -5.9701      1.00000
    267      -5.9387      1.00000
    268      -5.9124      1.00000
    269      -5.8712      1.00000
    270      -5.8576      1.00000
    271      -5.8455      1.00000
    272      -5.8247      1.00000
    273      -5.8201      1.00000
    274      -5.8028      1.00000
    275      -5.7602      1.00000
    276      -5.7145      1.00000
    277      -5.7011      1.00000
    278      -5.5406      1.00000
    279      -5.5266      1.00000
    280      -5.4968      1.00000
    281      -5.4691      1.00000
    282      -5.4622      1.00000
    283      -5.4470      1.00000
    284      -5.4040      1.00000
    285      -5.3715      1.00000
    286      -5.3550      1.00000
    287      -5.3464      1.00000
    288      -5.3345      1.00000
    289      -5.2861      1.00000
    290      -5.2723      1.00000
    291      -5.2504      1.00000
    292      -5.2261      1.00000
    293      -5.1958      1.00000
    294      -5.1909      1.00000
    295      -5.1631      1.00000
    296      -5.1472      1.00000
    297      -5.1256      1.00000
    298      -5.1190      1.00000
    299      -5.1099      1.00000
    300      -5.1029      1.00000
    301      -5.0692      1.00000
    302      -5.0494      1.00000
    303      -5.0347      1.00000
    304      -5.0276      1.00000
    305      -4.9979      1.00000
    306      -4.9704      1.00000
    307      -4.9585      1.00000
    308      -4.9382      1.00000
    309      -4.9103      1.00000
    310      -4.8739      1.00000
    311      -4.8498      1.00000
    312      -4.7838      1.00000
    313      -4.7063      1.00000
    314      -4.6827      1.00000
    315      -4.6632      1.00000
    316      -4.6040      1.00000
    317      -4.5892      1.00000
    318      -4.5522      1.00000
    319      -4.5284      1.00000
    320      -4.4949      1.00000
    321      -4.4835      1.00000
    322      -4.4388      1.00000
    323      -4.3709      1.00000
    324      -4.3511      1.00000
    325      -4.3140      1.00000
    326      -4.2877      1.00000
    327      -4.2775      1.00000
    328      -4.2362      1.00000
    329      -4.2163      1.00000
    330      -4.2041      1.00000
    331      -4.1852      1.00000
    332      -4.1475      1.00000
    333      -4.1122      1.00000
    334      -4.0852      1.00000
    335      -4.0758      1.00000
    336      -4.0505      1.00000
    337      -4.0410      1.00000
    338      -4.0331      1.00000
    339      -4.0070      1.00000
    340      -3.9911      1.00000
    341      -3.9636      1.00000
    342      -3.9225      1.00000
    343      -3.9021      1.00000
    344      -3.8899      1.00000
    345      -3.8748      1.00000
    346      -3.8467      1.00000
    347      -3.8350      1.00000
    348      -3.8267      1.00000
    349      -3.7970      1.00000
    350      -3.7892      1.00000
    351      -3.7588      1.00000
    352      -3.7315      1.00000
    353      -3.6781      1.00000
    354      -3.6452      1.00000
    355      -3.6220      1.00000
    356      -3.6036      1.00000
    357      -3.5681      1.00000
    358      -3.5239      1.00000
    359      -3.4952      1.00000
    360      -3.4879      1.00000
    361      -3.4142      1.00000
    362      -3.3909      1.00000
    363      -3.3755      1.00000
    364      -3.3617      1.00000
    365      -3.3445      1.00000
    366      -3.2923      1.00000
    367      -3.2555      1.00000
    368      -3.2133      1.00000
    369      -3.1711      1.00000
    370      -3.0638      1.00000
    371      -2.9200      1.00000
    372      -2.8611      1.00000
    373      -2.8492      1.00000
    374      -2.7899      1.00000
    375      -2.6677      1.00000
    376      -2.6191      1.00000
    377      -2.5971      1.00000
    378      -2.5268      1.00000
    379      -2.2013      1.00000
    380      -2.1292      1.00000
    381       0.1462      1.00000
    382       0.1939      1.00000
    383       0.2036      1.00000
    384       0.2180      1.00000
    385       0.3030      1.00000
    386       0.6719      1.00000
    387       3.3264      0.00000
    388       3.9856      0.00000
    389       4.1074      0.00000
    390       4.3804      0.00000
    391       4.4393      0.00000
    392       4.6332      0.00000
    393       4.6850      0.00000
    394       4.7746      0.00000
    395       5.0026      0.00000
    396       5.0412      0.00000
    397       5.1133      0.00000
    398       5.1652      0.00000
    399       5.2728      0.00000
    400       5.3452      0.00000
    401       5.4819      0.00000
    402       5.4872      0.00000
    403       5.5728      0.00000
    404       5.5772      0.00000
    405       5.6280      0.00000
    406       5.7193      0.00000
    407       5.8467      0.00000
    408       5.9303      0.00000
    409       5.9417      0.00000
    410       6.0666      0.00000
    411       6.1086      0.00000
    412       6.2316      0.00000
    413       6.2627      0.00000
    414       6.2685      0.00000
    415       6.3459      0.00000
    416       6.3883      0.00000
    417       6.4542      0.00000
    418       6.4851      0.00000
    419       6.4939      0.00000
    420       6.5498      0.00000
    421       6.5591      0.00000
    422       6.5798      0.00000
    423       6.6533      0.00000
    424       6.6839      0.00000
    425       6.7164      0.00000
    426       6.7322      0.00000
    427       6.7758      0.00000
    428       6.7921      0.00000
    429       6.8088      0.00000
    430       6.8291      0.00000
    431       6.8576      0.00000
    432       6.8745      0.00000
    433       6.9295      0.00000
    434       6.9587      0.00000
    435       6.9700      0.00000
    436       6.9871      0.00000
    437       7.0193      0.00000
    438       7.0296      0.00000
    439       7.0598      0.00000
    440       7.0885      0.00000
    441       7.1062      0.00000
    442       7.1415      0.00000
    443       7.1666      0.00000
    444       7.1985      0.00000
    445       7.2109      0.00000
    446       7.2470      0.00000
    447       7.2948      0.00000
    448       7.3081      0.00000
    449       7.3585      0.00000
    450       7.3731      0.00000
    451       7.4012      0.00000
    452       7.4516      0.00000
    453       7.4749      0.00000
    454       7.4959      0.00000
    455       7.5228      0.00000
    456       7.5309      0.00000
    457       7.5502      0.00000
    458       7.6128      0.00000
    459       7.6612      0.00000
    460       7.6860      0.00000
    461       7.6912      0.00000
    462       7.7020      0.00000
    463       7.7226      0.00000
    464       7.7560      0.00000
    465       7.8018      0.00000
    466       7.8270      0.00000
    467       7.8595      0.00000
    468       7.8631      0.00000
    469       7.8835      0.00000
    470       7.9029      0.00000
    471       7.9338      0.00000
    472       7.9407      0.00000
    473       7.9935      0.00000
    474       8.0407      0.00000
    475       8.0461      0.00000
    476       8.0792      0.00000
    477       8.0970      0.00000
    478       8.1101      0.00000
    479       8.1395      0.00000
    480       8.1796      0.00000
    481       8.2283      0.00000
    482       8.2374      0.00000
    483       8.2997      0.00000
    484       8.3003      0.00000
    485       8.3332      0.00000
    486       8.3375      0.00000
    487       8.3981      0.00000
    488       8.4206      0.00000
    489       8.4545      0.00000
    490       8.5048      0.00000
    491       8.5356      0.00000
    492       8.5448      0.00000
    493       8.6043      0.00000
    494       8.6426      0.00000
    495       8.6503      0.00000
    496       8.7004      0.00000
    497       8.7346      0.00000
    498       8.7533      0.00000
    499       8.7739      0.00000
    500       8.8106      0.00000
    501       8.8345      0.00000
    502       8.8622      0.00000
    503       8.9054      0.00000
    504       8.9168      0.00000
    505       8.9223      0.00000
    506       8.9473      0.00000
    507       8.9749      0.00000
    508       8.9959      0.00000
    509       9.0373      0.00000
    510       9.1205      0.00000
    511       9.1795      0.00000
    512       9.1836      0.00000
    513       9.2010      0.00000
    514       9.2348      0.00000
    515       9.2727      0.00000
    516       9.3137      0.00000
    517       9.3157      0.00000
    518       9.3441      0.00000
    519       9.3699      0.00000
    520       9.4167      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
-80.012  15.867 -16.241   0.029   0.012  -0.043   0.025   0.010
 15.867   3.761  -6.477  -0.005  -0.002   0.006  -0.004  -0.002
-16.241  -6.477  15.953  -0.009  -0.001   0.002  -0.005  -0.001
  0.029  -0.005  -0.009 -72.675  -0.009  -0.001 -63.377  -0.009
  0.012  -0.002  -0.001  -0.009 -72.664  -0.003  -0.009 -63.371
 -0.043   0.006   0.002  -0.001  -0.003 -72.687  -0.004  -0.004
  0.025  -0.004  -0.005 -63.377  -0.009  -0.004 -55.316  -0.008
  0.010  -0.002  -0.001  -0.009 -63.371  -0.004  -0.008 -55.314
 -0.037   0.004  -0.001  -0.004  -0.004 -63.389  -0.006  -0.005
  0.016  -0.000   0.016   8.883   0.004   0.036   5.274   0.005
  0.007  -0.000   0.004   0.004   8.926   0.017   0.005   5.319
 -0.016   0.006  -0.024   0.036   0.017   8.906   0.039   0.019
 -0.002  -0.019   0.023  -0.036   0.001   0.030  -0.033   0.001
 -0.010  -0.002   0.005   0.017   0.031   0.001   0.016   0.028
  0.010  -0.009   0.010  -0.019   0.012   0.023  -0.017   0.011
 -0.003  -0.009   0.012   0.001  -0.036   0.008   0.001  -0.032
 -0.006  -0.006   0.009  -0.033  -0.004  -0.040  -0.031  -0.004
 -0.026   0.008   0.034   0.025  -0.000  -0.024   0.021  -0.000
  0.004   0.001   0.004  -0.009  -0.022  -0.000  -0.009  -0.019
 -0.020   0.004   0.015   0.013  -0.009  -0.015   0.012  -0.008
 -0.011   0.004   0.015  -0.000   0.025  -0.009  -0.000   0.020
 -0.003   0.002   0.009   0.021   0.000   0.026   0.019   0.001
  0.054   0.024  -0.014  -0.003  -0.000   0.003   0.000  -0.000
  0.004   0.004  -0.003  -0.001   0.001  -0.000  -0.003  -0.001
  0.028   0.009  -0.005   0.000   0.003   0.001   0.001   0.002
  0.026   0.012  -0.007  -0.000  -0.004   0.004  -0.000  -0.001
  0.015   0.008  -0.006   0.003   0.002  -0.002   0.005   0.004
 -0.002  -0.001   0.004  -0.004   0.001  -0.012  -0.003   0.001
  0.001   0.000  -0.001  -0.006  -0.010  -0.002  -0.005  -0.007
 -0.000   0.000   0.001  -0.006  -0.004   0.004  -0.004  -0.003
 -0.000   0.000   0.001   0.002  -0.004   0.005   0.002  -0.003
  0.001  -0.000  -0.002   0.004  -0.007  -0.002   0.003  -0.005
 -0.003  -0.001   0.007   0.004  -0.004  -0.005   0.003  -0.003
 -0.001  -0.001   0.000   0.015   0.000  -0.007   0.012   0.000
  0.004   0.003   0.001   0.008  -0.003   0.019   0.008  -0.002
 -0.001  -0.001  -0.001   0.012   0.015   0.004   0.012   0.018
  0.001   0.000  -0.000   0.008   0.011  -0.009   0.010   0.010
  0.001   0.001  -0.000  -0.005   0.003  -0.009  -0.005   0.005
 -0.002  -0.001  -0.000  -0.009   0.013  -0.000  -0.010   0.014
  0.007   0.005   0.003  -0.011   0.008   0.010  -0.010   0.009
  0.002   0.001   0.001  -0.028  -0.000   0.016  -0.031  -0.001
 pseudopotential strength for first ion, spin component:           2
-80.062  15.869 -16.208   0.036   0.013  -0.049   0.033   0.012
 15.869   3.732  -6.570  -0.009  -0.003   0.009  -0.009  -0.003
-16.208  -6.570  15.455   0.013   0.003  -0.012   0.004   0.001
  0.036  -0.009   0.013 -72.622  -0.024  -0.035 -63.329  -0.020
  0.013  -0.003   0.003  -0.024 -72.642  -0.030  -0.020 -63.345
 -0.049   0.009  -0.012  -0.035  -0.030 -72.661  -0.029  -0.025
  0.033  -0.009   0.004 -63.329  -0.020  -0.029 -55.279  -0.017
  0.012  -0.003   0.001  -0.020 -63.345  -0.025  -0.017 -55.292
 -0.043   0.008  -0.007  -0.029  -0.025 -63.361  -0.024  -0.021
  0.040   0.005  -0.037   9.004  -0.012  -0.020   5.369  -0.010
  0.012   0.001  -0.008  -0.012   8.989  -0.017  -0.010   5.358
 -0.033   0.001   0.006  -0.020  -0.017   8.985  -0.015  -0.013
 -0.038   0.008  -0.026  -0.040   0.000   0.033  -0.034   0.000
 -0.025   0.005  -0.008   0.015   0.035   0.000   0.014   0.029
 -0.000   0.001  -0.009  -0.020   0.013   0.024  -0.017   0.011
 -0.032   0.007  -0.016   0.000  -0.039   0.011   0.000  -0.034
 -0.021   0.004  -0.009  -0.036  -0.002  -0.041  -0.031  -0.002
  0.028  -0.010   0.025   0.033   0.001  -0.031   0.029   0.000
  0.023  -0.004   0.004  -0.008  -0.029   0.001  -0.008  -0.028
 -0.001  -0.003   0.009   0.017  -0.011  -0.018   0.016  -0.010
  0.027  -0.007   0.013   0.001   0.032  -0.013   0.000   0.028
  0.017  -0.004   0.005   0.029  -0.003   0.030   0.027  -0.002
 -0.021   0.012  -0.010  -0.023  -0.001   0.029  -0.020  -0.001
 -0.019   0.002  -0.005  -0.000   0.026  -0.001  -0.001   0.023
  0.001   0.004  -0.001  -0.015   0.009   0.010  -0.013   0.008
 -0.022   0.006  -0.008  -0.001  -0.023   0.013  -0.001  -0.019
 -0.013   0.004  -0.005  -0.022   0.007  -0.017  -0.019   0.007
 -0.002  -0.000   0.004  -0.002  -0.001  -0.001  -0.002  -0.001
  0.001   0.000  -0.002  -0.001  -0.002  -0.002  -0.001  -0.001
  0.000  -0.000  -0.000   0.000  -0.002  -0.000   0.001  -0.001
 -0.000  -0.000   0.000   0.001   0.001   0.001   0.001   0.001
  0.001   0.000  -0.002  -0.000  -0.001   0.001  -0.000  -0.001
 -0.004  -0.001   0.009   0.000  -0.001  -0.001   0.000  -0.001
 -0.001  -0.000   0.004   0.002   0.000  -0.000   0.001   0.000
  0.004   0.003  -0.000   0.012   0.002   0.013   0.010   0.002
 -0.001  -0.001  -0.001   0.009   0.012   0.011   0.008   0.011
  0.000   0.000  -0.001  -0.001   0.010  -0.001  -0.001   0.009
  0.001   0.000  -0.001  -0.006  -0.003  -0.006  -0.005  -0.003
 -0.002  -0.001   0.001  -0.001   0.012  -0.003  -0.001   0.010
  0.007   0.006  -0.001  -0.005   0.008   0.009  -0.004   0.007
  0.002   0.002   0.000  -0.009  -0.000   0.004  -0.009  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.021  -0.001  -0.139  -0.036   0.054   0.149   0.038  -0.056  -0.004  -0.001   0.002   0.088   0.018   0.029   0.044
  0.005  -0.001   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
  0.001  -0.139   0.001   2.091   0.004  -0.075  -0.120  -0.004   0.080   0.004   0.000  -0.002  -0.013   0.043   0.005   0.004
  0.000  -0.036   0.000   0.004   2.005  -0.033  -0.004  -0.028   0.035   0.000   0.002  -0.001   0.004  -0.010  -0.008  -0.009
 -0.001   0.054  -0.001  -0.075  -0.033   2.074   0.080   0.035  -0.103  -0.002  -0.001   0.003  -0.036   0.011   0.024  -0.035
 -0.001   0.149  -0.001  -0.120  -0.004   0.080   0.157   0.004  -0.086  -0.004  -0.000   0.002   0.014  -0.047  -0.005  -0.005
 -0.000   0.038  -0.000  -0.004  -0.028   0.035   0.004   0.058  -0.038  -0.000  -0.001   0.001  -0.005   0.011   0.008   0.010
  0.001  -0.056   0.001   0.080   0.035  -0.103  -0.086  -0.038   0.140   0.002   0.001  -0.004   0.039  -0.012  -0.026   0.038
  0.000  -0.004   0.000   0.004   0.000  -0.002  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.001   0.002  -0.000   0.000
  0.000  -0.001   0.000   0.000   0.002  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001
 -0.000   0.002  -0.000  -0.002  -0.001   0.003   0.002   0.001  -0.004  -0.000  -0.000   0.000  -0.001   0.000   0.001  -0.001
  0.000   0.088  -0.000  -0.013   0.004  -0.036   0.014  -0.005   0.039  -0.001   0.000  -0.001   1.993  -0.000  -0.002  -0.004
  0.000   0.018  -0.000   0.043  -0.010   0.011  -0.047   0.011  -0.012   0.002   0.000   0.000  -0.000   2.003   0.001  -0.002
  0.000   0.029  -0.000   0.005  -0.008   0.024  -0.005   0.008  -0.026  -0.000  -0.000   0.001  -0.002   0.001   1.996  -0.003
  0.000   0.044   0.000   0.004  -0.009  -0.035  -0.005   0.010   0.038   0.000  -0.001  -0.001  -0.004  -0.002  -0.003   2.002
  0.000   0.032  -0.000  -0.020  -0.044  -0.048   0.023   0.048   0.053  -0.001  -0.001  -0.002  -0.010   0.006   0.001  -0.004
  0.000  -0.002  -0.000  -0.007  -0.001   0.006   0.008   0.001  -0.007  -0.000  -0.000   0.000  -0.004  -0.001  -0.000  -0.001
 -0.000   0.001   0.000  -0.002   0.003  -0.001   0.002  -0.004   0.002  -0.000   0.000  -0.000  -0.001  -0.006  -0.001   0.001
  0.000  -0.002  -0.000  -0.003  -0.000   0.004   0.004   0.000  -0.004  -0.000  -0.000   0.000  -0.000  -0.001  -0.004   0.000
 -0.000  -0.000  -0.000  -0.001  -0.004   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.005
  0.000   0.002   0.000  -0.003   0.003  -0.004   0.003  -0.003   0.004  -0.000   0.000  -0.000   0.002  -0.003  -0.001   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  -0.001   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  -0.001  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   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   0.001  -0.000   0.000  -0.001   0.003   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.005   0.001  -0.001  -0.001
 -0.000  -0.000   0.000   0.001   0.003  -0.002  -0.000  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.003  -0.000  -0.001
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.001  -0.003  -0.000
  0.000   0.001   0.000   0.000   0.002  -0.001   0.000  -0.002   0.001  -0.000   0.000  -0.000   0.000   0.002  -0.001  -0.003
 -0.000  -0.001  -0.000  -0.001   0.000   0.002   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.004  -0.000
  0.001   0.001  -0.000  -0.001   0.000   0.002   0.002   0.000  -0.002  -0.000  -0.000   0.000  -0.001   0.003  -0.000   0.004
  0.000   0.001  -0.000  -0.003   0.001   0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.004  -0.001  -0.001   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   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
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   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  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.914   0.001   0.197   0.043  -0.125  -0.214  -0.046   0.137   0.006   0.001  -0.004   0.100   0.022   0.042   0.053
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.197  -0.000  -0.039  -0.008   0.024   0.048   0.008  -0.029  -0.001  -0.000   0.000  -0.031  -0.002  -0.022  -0.004
 -0.000   0.043  -0.000  -0.008  -0.004   0.006   0.008   0.007  -0.008  -0.000   0.000   0.000  -0.001   0.040   0.009  -0.030
 -0.000  -0.125   0.000   0.024   0.006  -0.019  -0.029  -0.008   0.024   0.000   0.000  -0.000   0.039   0.001   0.011   0.017
  0.000  -0.214   0.000   0.048   0.008  -0.029  -0.058  -0.008   0.035   0.002   0.000  -0.001   0.034   0.002   0.024   0.004
  0.000  -0.046   0.000   0.008   0.007  -0.008  -0.008  -0.009   0.011   0.000   0.000  -0.000   0.002  -0.043  -0.010   0.033
  0.000   0.137  -0.000  -0.029  -0.008   0.024   0.035   0.011  -0.030  -0.001  -0.000   0.001  -0.043  -0.001  -0.012  -0.018
  0.000   0.006  -0.000  -0.001  -0.000   0.000   0.002   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   0.002   0.000  -0.001
 -0.000  -0.004   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000   0.002   0.000   0.000   0.001
  0.000   0.100  -0.001  -0.031  -0.001   0.039   0.034   0.002  -0.043  -0.001  -0.000   0.002  -0.003  -0.002  -0.004  -0.005
  0.000   0.022  -0.000  -0.002   0.040   0.001   0.002  -0.043  -0.001  -0.000   0.002   0.000  -0.002   0.007  -0.001  -0.002
  0.000   0.042  -0.000  -0.022   0.009   0.011   0.024  -0.010  -0.012  -0.001   0.000   0.000  -0.004  -0.001   0.006  -0.002
  0.000   0.053  -0.000  -0.004  -0.030   0.017   0.004   0.033  -0.018  -0.000  -0.001   0.001  -0.005  -0.002  -0.002   0.004
  0.000   0.036  -0.000  -0.038   0.008  -0.020   0.041  -0.009   0.022  -0.001   0.000  -0.001  -0.003  -0.001  -0.001  -0.002
  0.000  -0.005   0.000   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.011   0.001  -0.001   0.001
  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  -0.011   0.000   0.002
  0.000  -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  -0.010   0.001
  0.000  -0.003   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.010
  0.000  -0.001   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.001   0.000   0.001   0.000   0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.002  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.002   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.002
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.003  -0.000
  0.000  -0.000   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.002  -0.001  -0.001
  0.000   0.001  -0.000  -0.001   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.002  -0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.002   0.000   0.002
 -0.000  -0.001  -0.000  -0.002  -0.000   0.001  -0.000   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   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0073: real time      0.0073
    FORNL :  cpu time      0.2715: real time      0.2722
    STRESS:  cpu time      2.7864: real time      2.7933
    FORCOR:  cpu time      0.4249: real time      0.4259
    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   960.54643   960.54643   960.54643
  Ewald   -1390.70815   142.70718 -2887.49984  1052.39193  -298.89233   814.49291
  Hartree 21729.31438 23147.70274 20443.39843  1005.56494  -315.16626   752.27817
  E(xc)   -4581.20015 -4581.33987 -4580.39058     0.31843    -0.18778     0.26687
  Local  -35687.54310-38640.43498-32911.89989 -2062.28617   619.08518 -1566.49331
  n-local   422.77788   426.92982   413.36963    -2.72990     9.94747     2.38005
  augment  3759.04239  3759.33787  3761.43675     1.24518    -0.70990     0.69831
  Kinetic 14787.22711 14784.41202 14800.58942     5.49964   -13.96129    -3.73360
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.54320    -0.13878    -0.44963     0.00405     0.11508    -0.11060
  in kB      -0.36521    -0.09331    -0.30230     0.00272     0.07737    -0.07436
  external pressure =       -0.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2383.06
      direct lattice vectors                 reciprocal lattice vectors
    13.770730118  0.057964511  0.026716660     0.072442139  0.041920526 -0.000413697
    -6.838864789 11.818654085  0.053655494    -0.000354313  0.084409291 -0.000509036
     0.032363885  0.088226198 14.607295184    -0.000131195 -0.000386724  0.068461570

  length of vectors
    13.770878027 13.654798969 14.607597471     0.083698060  0.084411570  0.068462788


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.123E+04 -.728E+03 0.311E+03   -.124E+04 0.735E+03 -.309E+03   0.408E+01 -.643E+01 -.193E+01
   -.193E+03 0.160E+03 -.190E+03   0.197E+03 -.154E+03 0.191E+03   -.374E+01 -.590E+01 -.142E+01
   -.242E+03 0.149E+03 -.166E+03   0.247E+03 -.141E+03 0.168E+03   -.546E+01 -.796E+01 -.217E+01
   0.255E+03 -.176E+03 0.107E+03   -.261E+03 0.168E+03 -.109E+03   0.536E+01 0.826E+01 0.198E+01
   -.968E+02 -.177E+03 0.252E+03   0.948E+02 0.172E+03 -.254E+03   0.204E+01 0.476E+01 0.195E+01
   0.272E+03 -.158E+03 0.178E+03   -.275E+03 0.151E+03 -.177E+03   0.304E+01 0.777E+01 -.145E+01
   0.137E+03 0.190E+03 0.313E+03   -.140E+03 -.196E+03 -.312E+03   0.239E+01 0.624E+01 -.193E+01
   -.298E+03 0.922E+02 -.241E+03   0.301E+03 -.865E+02 0.238E+03   -.284E+01 -.570E+01 0.245E+01
   -.243E+03 0.160E+03 -.241E+03   0.246E+03 -.152E+03 0.240E+03   -.299E+01 -.789E+01 0.145E+01
   -.187E+03 -.125E+03 0.139E+03   0.186E+03 0.123E+03 -.138E+03   0.652E+00 0.134E+01 -.112E+01
   0.285E+03 -.354E+02 0.163E+03   -.285E+03 0.352E+02 -.162E+03   -.327E+00 0.251E+00 -.107E+01
   -.757E+02 0.182E+03 0.167E+03   0.718E+02 -.186E+03 -.171E+03   0.381E+01 0.355E+01 0.381E+01
   -.290E+03 0.387E+02 -.131E+03   0.290E+03 -.387E+02 0.130E+03   0.594E+00 -.140E-01 0.125E+01
   0.799E+02 -.117E+03 -.854E+02   -.764E+02 0.119E+03 0.882E+02   -.350E+01 -.213E+01 -.273E+01
   0.182E+03 0.902E+02 -.791E+02   -.181E+03 -.888E+02 0.782E+02   -.623E+00 -.137E+01 0.896E+00
   -.404E+02 0.287E+03 0.124E+03   0.345E+02 -.284E+03 -.127E+03   0.592E+01 -.214E+01 0.314E+01
   -.231E+03 -.207E+03 0.118E+03   0.235E+03 0.203E+03 -.110E+03   -.373E+01 0.316E+01 -.817E+01
   -.219E+03 -.144E+03 0.275E+03   0.221E+03 0.143E+03 -.267E+03   -.259E+01 0.540E+00 -.770E+01
   -.537E+01 0.348E+03 0.246E+03   0.407E+01 -.341E+03 -.247E+03   0.132E+01 -.728E+01 0.133E+01
   -.192E+01 -.341E+03 -.229E+03   0.404E+01 0.333E+03 0.230E+03   -.212E+01 0.825E+01 -.160E+01
   0.237E+03 0.148E+03 -.275E+03   -.240E+03 -.147E+03 0.267E+03   0.282E+01 -.665E+00 0.809E+01
   0.527E+02 -.276E+03 -.194E+03   -.467E+02 0.274E+03 0.197E+03   -.593E+01 0.193E+01 -.361E+01
   0.161E+03 0.298E+03 -.347E+03   -.163E+03 -.294E+03 0.341E+03   0.229E+01 -.374E+01 0.653E+01
   -.611E+01 -.924E+02 -.650E+02   0.604E+01 0.930E+02 0.653E+02   0.103E+00 -.579E+00 -.238E+00
   -.126E+02 -.130E+03 -.120E+03   0.128E+02 0.128E+03 0.124E+03   -.233E+00 0.160E+01 -.452E+01
   0.147E+03 0.375E+02 -.101E+03   -.151E+03 -.380E+02 0.988E+02   0.358E+01 0.531E+00 0.273E+01
   0.133E+03 0.349E+02 -.788E+02   -.136E+03 -.331E+02 0.750E+02   0.240E+01 -.191E+01 0.393E+01
   0.677E+02 -.311E+02 -.343E+02   -.662E+02 0.332E+02 0.313E+02   -.160E+01 -.223E+01 0.319E+01
   -.693E+02 -.138E+03 -.154E+03   0.706E+02 0.138E+03 0.158E+03   -.127E+01 0.488E+00 -.485E+01
   -.941E+02 0.755E+02 -.651E+02   0.936E+02 -.752E+02 0.649E+02   0.537E+00 -.386E+00 0.257E+00
   0.220E+02 0.153E+03 0.503E+02   -.233E+02 -.152E+03 -.546E+02   0.136E+01 -.916E+00 0.442E+01
   -.131E+03 -.406E+02 0.436E+02   0.134E+03 0.388E+02 -.399E+02   -.254E+01 0.204E+01 -.392E+01
   0.130E+02 0.116E+03 0.123E+03   -.133E+02 -.114E+03 -.127E+03   0.176E+00 -.150E+01 0.467E+01
   0.166E+02 0.103E+03 0.873E+02   -.167E+02 -.104E+03 -.874E+02   0.104E+00 0.540E+00 0.129E+00
   -.155E+03 -.409E+02 0.111E+03   0.158E+03 0.413E+02 -.108E+03   -.349E+01 -.427E+00 -.270E+01
   0.915E+02 -.740E+02 0.876E+02   -.912E+02 0.736E+02 -.873E+02   -.395E+00 0.355E+00 -.272E+00
   -.106E+03 0.135E+02 0.707E+02   0.104E+03 -.154E+02 -.682E+02   0.169E+01 0.200E+01 -.268E+01
   -.157E+03 0.120E+02 -.205E+03   0.160E+03 -.370E+02 0.219E+03   -.319E+01 0.251E+02 -.143E+02
   -.129E+03 0.275E+01 -.285E+03   0.130E+03 -.316E+02 0.300E+03   -.122E+01 0.289E+02 -.153E+02
   0.186E+03 -.135E+03 -.320E+03   -.179E+03 0.148E+03 0.345E+03   -.745E+01 -.124E+02 -.255E+02
   -.228E+03 -.204E+02 0.214E+03   0.249E+03 0.217E+02 -.221E+03   -.208E+02 -.122E+01 0.752E+01
   0.158E+03 -.583E+01 0.157E+03   -.161E+03 0.334E+02 -.170E+03   0.363E+01 -.277E+02 0.131E+02
   0.157E+03 -.141E+03 -.268E+03   -.147E+03 0.157E+03 0.288E+03   -.104E+02 -.151E+02 -.203E+02
   -.787E+02 -.135E+03 0.153E+03   0.105E+03 0.124E+03 -.155E+03   -.264E+02 0.107E+02 0.258E+01
   0.226E+02 -.219E+03 -.240E+03   -.167E+01 0.237E+03 0.259E+03   -.210E+02 -.188E+02 -.186E+02
   0.161E+03 -.138E+02 0.230E+03   -.164E+03 0.383E+02 -.245E+03   0.336E+01 -.246E+02 0.150E+02
   0.129E+03 -.908E+01 0.298E+03   -.131E+03 0.379E+02 -.314E+03   0.141E+01 -.289E+02 0.159E+02
   -.206E+03 0.416E+02 -.336E+03   0.210E+03 -.688E+02 0.352E+03   -.427E+01 0.273E+02 -.159E+02
   -.261E+03 0.541E+02 0.197E+03   0.282E+03 -.513E+02 -.199E+03   -.212E+02 -.283E+01 0.215E+01
   0.209E+03 -.237E+02 -.189E+03   -.228E+03 0.213E+02 0.192E+03   0.190E+02 0.243E+01 -.288E+01
   -.148E+03 0.128E+03 0.226E+03   0.138E+03 -.143E+03 -.246E+03   0.103E+02 0.154E+02 0.201E+02
   0.246E+03 0.252E+02 -.268E+03   -.267E+03 -.264E+02 0.277E+03   0.211E+02 0.120E+01 -.838E+01
   -.451E+02 0.203E+03 0.267E+03   0.241E+02 -.219E+03 -.287E+03   0.210E+02 0.160E+02 0.206E+02
   0.833E+02 0.154E+03 -.120E+03   -.111E+03 -.144E+03 0.122E+03   0.280E+02 -.934E+01 -.183E+01
   -.232E+03 0.144E+03 0.348E+03   0.224E+03 -.158E+03 -.373E+03   0.783E+01 0.146E+02 0.246E+02
   -.171E+03 -.271E+03 0.935E+02   0.164E+03 0.302E+03 -.857E+02   0.697E+01 -.303E+02 -.781E+01
   -.168E+03 -.307E+03 0.483E+02   0.160E+03 0.339E+03 -.426E+02   0.784E+01 -.326E+02 -.575E+01
   0.406E+03 -.533E+02 -.725E+01   -.434E+03 0.389E+02 0.205E+02   0.275E+02 0.145E+02 -.133E+02
   -.211E+03 0.317E+03 -.163E+03   0.224E+03 -.330E+03 0.175E+03   -.128E+02 0.126E+02 -.114E+02
   -.180E+03 -.350E+03 0.357E+02   0.166E+03 0.381E+03 -.358E+02   0.135E+02 -.312E+02 0.596E-01
   0.386E+03 -.194E+03 0.284E+01   -.413E+03 0.192E+03 0.114E+02   0.271E+02 0.186E+01 -.143E+02
   -.211E+03 0.243E+03 -.137E+03   0.221E+03 -.254E+03 0.148E+03   -.988E+01 0.109E+02 -.109E+02
   0.236E+03 -.294E+03 0.753E+02   -.263E+03 0.294E+03 -.609E+02   0.268E+02 0.838E-01 -.144E+02
   -.588E+02 0.285E+03 0.458E+02   0.795E+02 -.289E+03 -.310E+02   -.208E+02 0.410E+01 -.149E+02
   0.218E+03 -.315E+03 0.139E+03   -.230E+03 0.328E+03 -.151E+03   0.124E+02 -.126E+02 0.122E+02
   -.391E+03 0.208E+03 -.350E+02   0.422E+03 -.205E+03 0.239E+02   -.305E+02 -.291E+01 0.112E+02
   0.202E+03 -.102E+03 0.203E+03   -.212E+03 0.110E+03 -.212E+03   0.102E+02 -.838E+01 0.982E+01
   0.667E+02 -.300E+03 -.187E+02   -.879E+02 0.307E+03 0.297E+01   0.213E+02 -.686E+01 0.157E+02
   -.384E+03 0.509E+02 0.179E+02   0.410E+03 -.358E+02 -.308E+02   -.253E+02 -.152E+02 0.130E+02
   -.379E+03 0.187E+03 -.245E+02   0.406E+03 -.186E+03 0.886E+01   -.268E+02 -.378E+00 0.158E+02
   0.138E+03 0.363E+03 -.165E+03   -.126E+03 -.393E+03 0.164E+03   -.121E+02 0.311E+02 0.112E+01
   0.192E+03 0.284E+03 -.765E+02   -.185E+03 -.315E+03 0.686E+02   -.668E+01 0.304E+02 0.792E+01
   0.168E+03 0.276E+03 -.356E+02   -.160E+03 -.309E+03 0.304E+02   -.798E+01 0.330E+02 0.524E+01
   0.875E+02 -.106E+03 -.305E+03   -.664E+02 0.111E+03 0.329E+03   -.211E+02 -.588E+01 -.241E+02
   0.510E+02 -.243E+03 -.334E+03   -.276E+02 0.254E+03 0.354E+03   -.235E+02 -.120E+02 -.197E+02
   0.102E+03 0.107E+03 -.319E+03   -.114E+03 -.859E+02 0.337E+03   0.116E+02 -.208E+02 -.183E+02
   -.275E+02 0.274E+03 0.284E+03   0.356E+01 -.287E+03 -.308E+03   0.240E+02 0.137E+02 0.239E+02
   -.110E+03 -.141E+03 0.214E+03   0.124E+03 0.119E+03 -.229E+03   -.146E+02 0.221E+02 0.146E+02
   0.104E+03 0.144E+03 -.286E+03   -.119E+03 -.122E+03 0.300E+03   0.147E+02 -.215E+02 -.146E+02
   -.695E+02 0.137E+03 0.330E+03   0.475E+02 -.142E+03 -.352E+03   0.221E+02 0.575E+01 0.230E+02
   0.115E+03 0.860E+02 -.188E+03   -.136E+03 -.720E+02 0.200E+03   0.212E+02 -.141E+02 -.120E+02
   -.134E+03 -.114E+03 0.230E+03   0.153E+03 0.995E+02 -.243E+03   -.197E+02 0.149E+02 0.124E+02
   -.109E+03 -.112E+03 0.337E+03   0.122E+03 0.922E+02 -.356E+03   -.132E+02 0.197E+02 0.197E+02
   0.223E+02 -.261E+03 -.362E+03   0.213E+01 0.276E+03 0.385E+03   -.245E+02 -.145E+02 -.234E+02
   -.471E+02 0.240E+03 0.350E+03   0.242E+02 -.253E+03 -.371E+03   0.230E+02 0.131E+02 0.206E+02
   0.235E+03 -.965E+02 0.374E+03   -.248E+03 0.940E+02 -.396E+03   0.121E+02 0.255E+01 0.219E+02
   -.197E+03 0.746E+02 -.366E+03   0.207E+03 -.728E+02 0.385E+03   -.997E+01 -.181E+01 -.192E+02
   0.441E+02 0.391E+01 0.505E+03   -.550E+02 -.429E+01 -.527E+03   0.109E+02 0.343E+00 0.226E+02
   0.179E+03 -.170E+02 0.300E+03   -.175E+03 0.369E+02 -.322E+03   -.480E+01 -.200E+02 0.218E+02
   -.200E+03 0.320E+02 -.287E+03   0.198E+03 -.531E+02 0.310E+03   0.191E+01 0.211E+02 -.227E+02
   -.230E+03 0.931E+02 -.406E+03   0.242E+03 -.910E+02 0.428E+03   -.125E+02 -.211E+01 -.220E+02
   0.138E+03 -.242E+03 -.694E+02   -.142E+03 0.257E+03 0.491E+02   0.391E+01 -.144E+02 0.205E+02
   0.144E+03 -.302E+03 -.217E+03   -.150E+03 0.319E+03 0.209E+03   0.676E+01 -.171E+02 0.757E+01
   0.144E+03 0.276E+03 -.810E+02   -.144E+03 -.292E+03 0.550E+02   0.218E+00 0.161E+02 0.261E+02
   -.490E+03 0.358E+02 0.509E+02   0.512E+03 -.405E+02 -.583E+02   -.223E+02 0.476E+01 0.749E+01
   0.182E+03 0.342E+03 -.150E+02   -.188E+03 -.366E+03 -.940E+01   0.607E+01 0.242E+02 0.245E+02
   0.830E+02 0.270E+03 0.121E+02   -.848E+02 -.294E+03 -.343E+02   0.182E+01 0.247E+02 0.223E+02
   -.372E+03 0.607E+02 -.680E+02   0.397E+03 -.671E+02 0.495E+02   -.250E+02 0.633E+01 0.186E+02
   -.403E+03 0.484E+02 0.103E+03   0.420E+03 -.521E+02 -.111E+03   -.171E+02 0.361E+01 0.719E+01
   -.489E+02 -.283E+03 -.236E+03   0.497E+02 0.294E+03 0.229E+03   -.824E+00 -.118E+02 0.767E+01
   0.429E+03 -.494E+02 -.119E+03   -.447E+03 0.535E+02 0.127E+03   0.181E+02 -.407E+01 -.725E+01
   -.895E+02 0.315E+03 0.162E+03   0.897E+02 -.332E+03 -.154E+03   -.248E+00 0.171E+02 -.822E+01
   0.398E+03 0.120E+03 -.145E+03   -.418E+03 -.114E+03 0.152E+03   0.198E+02 -.570E+01 -.761E+01
   0.373E+03 -.736E+02 0.104E+03   -.398E+03 0.802E+02 -.855E+02   0.252E+02 -.659E+01 -.184E+02
   -.140E+03 0.249E+03 0.980E+02   0.146E+03 -.264E+03 -.776E+02   -.521E+01 0.144E+02 -.205E+02
   -.136E+03 0.274E+03 0.202E+03   0.142E+03 -.290E+03 -.195E+03   -.618E+01 0.161E+02 -.764E+01
   -.177E+03 -.344E+03 -.685E+01   0.182E+03 0.369E+03 0.306E+02   -.573E+01 -.251E+02 -.239E+02
   -.105E+03 -.258E+03 0.584E+02   0.107E+03 0.281E+03 -.357E+02   -.167E+01 -.230E+02 -.227E+02
   -.155E+03 -.271E+03 0.670E+02   0.156E+03 0.286E+03 -.410E+02   -.944E+00 -.151E+02 -.261E+02
 -----------------------------------------------------------------------------------------------
   0.397E+01 0.155E+01 0.473E+00   0.108E-11 -.102E-11 -.647E-12   -.423E+01 -.155E+01 0.305E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.40513      6.70266      3.96248        -0.156105     -0.116813      0.165153
      1.53607      5.26076     11.34764         0.006788     -0.011866     -0.008489
      8.46000      1.28862      6.42704        -0.023143     -0.015676      0.009926
     -1.48901     10.66678      8.25386         0.028577      0.022149     -0.012415
      5.43525      6.71059      3.37797         0.035416      0.035219      0.015962
     -3.02117      8.01156      8.13925         0.009390     -0.004854      0.009869
      3.83588      4.09963      3.37240        -0.021512     -0.039284     -0.022030
      3.18940      7.88425     11.32766        -0.001264      0.016351      0.008645
      9.97697      3.94395      6.56477         0.010684      0.009600     -0.021843
     -3.66924     11.88430     13.12978        -0.003494     -0.010987      0.000654
     -1.51687      2.77312     13.03830         0.013613     -0.009883     -0.007979
      5.38667      9.18556     13.21911        -0.006910      0.008584     -0.003397
     -5.25899      9.17974      1.63580         0.035172     -0.007091      0.013725
      1.57451      2.77028      1.52336         0.002567      0.017739      0.017843
     10.63615      0.08772      1.55061         0.028815     -0.014400      0.020696
     -1.51416      5.27859      8.18566         0.007596      0.017353     -0.012137
      3.15568      7.86240      8.25329         0.017787     -0.023608     -0.010833
     10.01554      3.92240      3.39520        -0.005213      0.000717      0.025095
      5.35061      1.37037      3.38463         0.014884      0.012355      0.003227
      1.65390     10.64498     11.28363         0.002814      0.002634      0.000234
     -3.04801      8.05019     11.29365         0.004678     -0.000508     -0.014846
      8.48233      6.67048      6.51543         0.007945     -0.006466     -0.036668
      3.82039      4.10999      6.48681         0.013648      0.057155     -0.002383
     -1.49920      2.70188      1.61769         0.030398     -0.017138      0.006688
     -1.44072     10.74633     11.37632         0.044710      0.002552     -0.020131
     -1.48465      5.31691     11.39354         0.019828     -0.009193     -0.010199
      5.39235      1.32247      6.48533         0.039260     -0.043008      0.000530
      5.45047      9.21123      1.72044         0.017920     -0.034401      0.014693
      5.43356      6.76576      6.53283         0.034495     -0.025094     -0.016561
     -3.69551     11.83705      1.59156         0.000309     -0.006607      0.004143
      1.53767      5.17082      8.22068        -0.038175     -0.014002      0.003324
      1.57781     10.63829      8.18999        -0.053890      0.088251      0.013798
      8.41872      1.23118      3.29814        -0.037753     -0.025124     -0.002543
      8.47702      9.26899     13.08497        -0.020631      0.000027      0.011061
      8.45078      6.64167      3.30083        -0.019190      0.045471      0.007555
     10.67400      0.15427     13.09333        -0.011421     -0.010631     -0.014390
      1.55211      2.79410     13.00117        -0.005542      0.033653      0.002321
     11.79206      1.32774      1.92444         0.006742     -0.006880     -0.004471
     -1.89540      9.33937     11.69003        -0.005977     -0.005519      0.007077
      0.00945      5.50779     11.86641        -0.008624     -0.004574      0.006689
     -1.83385      6.94557      7.96089         0.001726     -0.001041      0.014379
      1.97319      6.60266      7.95308         0.007685      0.001046     -0.008584
      6.89190      1.56045      6.83397        -0.002181     -0.009738      0.020086
      4.89330     10.87318     13.13363         0.003884     -0.006821      0.033378
      6.86273      9.62085      2.11479        -0.010249     -0.000767      0.014621
     -4.81717     10.64046     12.75373         0.003392      0.011193     -0.021218
      8.86684      2.63828      2.97857         0.026974      0.011938     -0.026913
      5.00859      5.34132      6.86608        -0.029707     -0.006852     -0.010206
      5.04285      3.03934      3.34043        -0.005269     -0.006277      0.032527
      2.02050      8.99549     11.36798         0.012059     -0.004689     -0.025052
      0.07746     10.39549      7.85030        -0.001799      0.012911      0.002247
      8.78788      5.00345      6.76745         0.003570     -0.000409      0.002488
      0.13698      2.45195     12.55515         0.006960      0.015095     -0.004125
      2.04030      1.07294      1.55612        -0.016446     -0.019502     -0.021052
      6.95348      6.41085      2.85732         0.011406      0.008605     -0.050163
     11.39999      3.76942      2.36339        -0.016393      0.024476      0.008472
     -2.30912     11.79146     12.04575        -0.008066      0.006268      0.006992
     -2.07983      4.18085     12.20691         0.007680      0.006944      0.005814
     11.21974      4.18481      7.52352        -0.013595      0.007971      0.002111
      4.43264      7.77759      7.05767        -0.006452     -0.004880     -0.020802
      4.89213      0.24142      7.47065         0.017276      0.010390     -0.003511
      4.34538      8.15233     12.38678        -0.010714      0.014788     -0.000665
      4.95990      8.11507      2.70961        -0.031408      0.017927     -0.005665
      4.29378      0.38771      2.45371        -0.010199      0.021427      0.007982
     -4.24829      7.76899      7.16245         0.014902     -0.002527     -0.001253
      2.10494      3.91447     12.07432        -0.015532      0.012594     -0.010383
      2.65337      3.75935      2.36701         0.013833     -0.029995     -0.004359
      2.67991     11.67522     12.20827         0.014137     -0.015828     -0.006629
      9.00221      7.80724      2.49994        -0.003581     -0.029000      0.003604
      2.07360     11.69811      7.17780        -0.012530      0.009995     -0.002276
      2.52799      4.16749      7.65238         0.009397      0.012982     -0.001899
     -4.43078      8.19484     12.33368         0.017745      0.004793     -0.010047
      9.28799      0.18208      2.64075         0.009522      0.004194      0.016930
     -0.06434      2.84254      2.10043        -0.009569     -0.004530     -0.028757
      0.00240     10.96725     11.76142        -0.012028     -0.002117      0.004156
     -2.20415      6.59384     11.74075         0.000710      0.019870     -0.003298
      0.15154      4.91428      7.69747         0.009679      0.010179      0.001031
      2.33284      9.37949      7.91944         0.016971     -0.021682      0.001625
      4.63085      2.57598      6.77810        -0.012476      0.005345     -0.011431
      7.03213      9.12840     12.63993        -0.002298      0.008867      0.013065
      4.49572     10.36134      1.91353         0.011562      0.013889     -0.024172
      2.46791      1.61527     12.78251         0.007529     -0.018189      0.013403
      9.20112      5.39070      2.92224        -0.000823     -0.015533     -0.001858
      6.82496      7.04436      7.03044        -0.015768      0.021717      0.010332
      6.98139      1.00432      2.89526         0.000765     -0.003620     -0.012107
     -2.38629      9.50031      7.73526        -0.001894     -0.003418     -0.004613
      2.47152      6.45836     11.74310        -0.002257      0.002489     -0.007203
      4.46569      5.55610      2.89247        -0.002218     -0.023136     -0.035926
     11.30305      1.46169     12.62848         0.013951     -0.006706     -0.002625
     -4.25853     10.50937      2.08394        -0.010144      0.009805      0.001681
      9.35875      2.44719      6.96199        -0.001325     -0.004067      0.025769
     -1.59000      2.98537      0.12099         0.030168     -0.014988      0.020936
     -1.57384     11.00615      9.83358         0.020442     -0.011333     -0.002062
     -1.47647      4.97338      9.93298         0.012465     -0.002106     -0.008603
      3.76123      7.74389      9.83252        -0.002310     -0.002609     -0.005963
      5.25971      0.80786      5.07498         0.022458     -0.006668      0.003408
      5.39899      8.64383      0.31831         0.012071      0.000440      0.013982
     -3.15079     11.67719      0.16566        -0.020583     -0.020230     -0.005571
     10.42385      3.83330      5.02809        -0.010589     -0.017324     -0.006607
      5.45370      6.93708      4.97485        -0.005757     -0.019090      0.029478
     -3.48821      8.14055      9.66829         0.012815      0.009277      0.006717
      1.53214      4.91554      9.76609        -0.001015      0.016960     -0.008804
      3.28842      4.29588      4.87712        -0.002222      0.027469     -0.004945
     10.11901      0.31360     14.51622         0.004286      0.016474      0.010384
      8.60320      9.00273     14.58317        -0.002678      0.042523     -0.002020
      8.53722      0.98293      4.84132        -0.013746      0.014138     -0.004125
      1.71322     11.19128      9.58653        -0.014397     -0.011310     -0.038984
      1.58806      3.30914     14.42418        -0.021658     -0.002057     -0.015059
      8.45681      6.96045      4.76770        -0.013339      0.007857     -0.005659
 -----------------------------------------------------------------------------------
    total drift:                               -0.259606     -0.001223      0.503578


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.67199805 eV

  energy  without entropy=    -1008.67199805  energy(sigma->0) =    -1008.67199805
 
 d Force = 0.6449021E-01[-0.500E-04, 0.129E+00]  d Energy = 0.7639766E-01-0.119E-01
 d Force = 0.1171414E+02[ 0.113E+02, 0.121E+02]  d Ewald  = 0.7556708E+01 0.416E+01


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


    POTLOK:  cpu time      2.2804: real time      2.2860


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


 stress matrix after NEB project (eV)
     -0.54320      0.00662     -0.11060
      0.00405     -0.13878      0.11330
     -0.10993      0.11508     -0.44963
  FORCES: max atom, RMS     0.255519    0.038322
  FORCE total and by dimension    0.400096    0.165153
  Stress total and by dimension    0.752966    0.543202


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


    WAVPRE:  cpu time      0.0198: real time      0.0201
    FEWALD:  cpu time      0.0021: real time      0.0021
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45235.90 KBytes
  max/ min on nodes  :       1618.29        997.92

    ORTHCH:  cpu time      0.1683: real time      0.1687
    POTLOK:  cpu time      2.4641: real time      2.4700
    EDDIAG:  cpu time      0.5147: real time      0.5160
     LOOP+:  cpu time    270.9423: real time    271.8013


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




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


    TRIAL :  cpu time      3.0358: real time      3.0434
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0442: real time      3.0519

 eigenvalue-minimisations  :  3230
 total energy-change (2. order) : 0.1483553E-01  (-0.5843400E+00)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3679267 magnetization       0.0556408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65344.39768425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.80713867
  PAW double counting   =     84500.20121643   -91933.39251626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21851.93022621
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.65715489 eV

  energy without entropy =    -1008.65715489  energy(sigma->0) =    -1008.65715489


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




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


    TRIAL :  cpu time      3.2698: real time      3.2779
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2708: real time      3.2793

 eigenvalue-minimisations  :  3460
 total energy-change (2. order) :-0.1643404E-01  (-0.1643403E-01)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3679267 magnetization       0.0556408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65344.39768425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.80713867
  PAW double counting   =     84500.20121643   -91933.39251626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21851.94666025
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67358893 eV

  energy without entropy =    -1008.67358893  energy(sigma->0) =    -1008.67358893


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




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


    TRIAL :  cpu time      3.5495: real time      3.5584
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5504: real time      3.5597

 eigenvalue-minimisations  :  4030
 total energy-change (2. order) :-0.1818808E-02  (-0.1818806E-02)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3679267 magnetization       0.0556408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65344.39768425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.80713867
  PAW double counting   =     84500.20121643   -91933.39251626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21851.94847906
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67540773 eV

  energy without entropy =    -1008.67540773  energy(sigma->0) =    -1008.67540773


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




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


    TRIAL :  cpu time      3.0493: real time      3.0569
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0505: real time      3.0585

 eigenvalue-minimisations  :  3340
 total energy-change (2. order) :-0.7598710E-04  (-0.7598791E-04)
 number of electron     770.9999928 magnetization      -1.0000000
 augmentation part      164.3679267 magnetization       0.0556408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65344.39768425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.80713867
  PAW double counting   =     84500.20121643   -91933.39251626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21851.94855505
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67548372 eV

  energy without entropy =    -1008.67548372  energy(sigma->0) =    -1008.67548372


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




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


    TRIAL :  cpu time      2.4401: real time      2.4462
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      2.5917: real time      2.5985

 eigenvalue-minimisations  :  2370
 total energy-change (2. order) :-0.1259838E-04  (-0.1259958E-04)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4064771 magnetization       0.0520847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65344.39768425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.80713867
  PAW double counting   =     84500.20121643   -91933.39251626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21851.94856764
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67549632 eV

  energy without entropy =    -1008.67549632  energy(sigma->0) =    -1008.67549632


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




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


    POTLOK:  cpu time      0.4662: real time      0.4674
    SETDIJ:  cpu time      1.7629: real time      1.7671
    TRIAL :  cpu time      1.8947: real time      1.8997
    CORREC:  cpu time      3.2487: real time      3.2569
    CHARGE:  cpu time      0.1543: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.5281: real time      7.5471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9046015E-02  (-0.1638016E-02)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4162409 magnetization       0.0518507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65311.15834434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88026346
  PAW double counting   =     84574.00861950   -92009.63668798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21880.81521768
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.66645031 eV

  energy without entropy =    -1008.66645031  energy(sigma->0) =    -1008.66645031


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




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


    POTLOK:  cpu time      0.4741: real time      0.4752
    SETDIJ:  cpu time      1.7555: real time      1.7597
    TRIAL :  cpu time      1.8883: real time      1.8932
    CORREC:  cpu time      3.2451: real time      3.2533
    CHARGE:  cpu time      0.1677: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time      7.5317: real time      7.5510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1608350E-02  (-0.3857552E-02)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4169705 magnetization       0.0523071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65313.69930110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.99569428
  PAW double counting   =     84575.12180074   -92011.63032617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21877.51084313
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.66805866 eV

  energy without entropy =    -1008.66805866  energy(sigma->0) =    -1008.66805866


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




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


    POTLOK:  cpu time      0.4846: real time      0.4858
    SETDIJ:  cpu time      1.8548: real time      1.8593
    TRIAL :  cpu time      1.9202: real time      1.9252
    CORREC:  cpu time      3.2109: real time      3.2190
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.6242: real time      7.6437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3664562E-02  (-0.4550443E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4250027 magnetization       0.0523379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65324.91173704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73875047
  PAW double counting   =     84553.04259489   -91988.03877415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.55747412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67172322 eV

  energy without entropy =    -1008.67172322  energy(sigma->0) =    -1008.67172322


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




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


    POTLOK:  cpu time      0.4746: real time      0.4757
    SETDIJ:  cpu time      1.8380: real time      1.8424
    TRIAL :  cpu time      1.8614: real time      1.8664
    CORREC:  cpu time      3.2195: real time      3.2277
    CHARGE:  cpu time      0.1831: real time      0.1835
    --------------------------------------------
      LOOP:  cpu time      7.5776: real time      7.5969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5305686E-03  (-0.5359622E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4486945 magnetization       0.0521542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65325.78286795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.80911989
  PAW double counting   =     84549.43920353   -91984.38261730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.81000869
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67225379 eV

  energy without entropy =    -1008.67225379  energy(sigma->0) =    -1008.67225379


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




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


    POTLOK:  cpu time      0.4890: real time      0.4903
    SETDIJ:  cpu time      1.7980: real time      1.8023
    TRIAL :  cpu time      1.9298: real time      1.9348
    CORREC:  cpu time      3.2120: real time      3.2200
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.5816: real time      7.6009

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5919237E-03  (-0.2917383E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4550593 magnetization       0.0521002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65327.10859504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.88761917
  PAW double counting   =     84546.90070024   -91982.61437163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.79311518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67284571 eV

  energy without entropy =    -1008.67284571  energy(sigma->0) =    -1008.67284571


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




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


    POTLOK:  cpu time      0.4674: real time      0.4686
    SETDIJ:  cpu time      1.8350: real time      1.8393
    TRIAL :  cpu time      1.9431: real time      1.9482
    CORREC:  cpu time      3.1806: real time      3.1886
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.5798: real time      7.5991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2711539E-03  (-0.2015448E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4519538 magnetization       0.0520791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65327.01301803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.88911539
  PAW double counting   =     84545.72298856   -91981.48122370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.84589582
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67311686 eV

  energy without entropy =    -1008.67311686  energy(sigma->0) =    -1008.67311686


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




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


    POTLOK:  cpu time      0.5036: real time      0.5049
    SETDIJ:  cpu time      1.8359: real time      1.8423
    TRIAL :  cpu time      1.8989: real time      1.9038
    CORREC:  cpu time      3.1934: real time      3.2014
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.5858: real time      7.6071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1270045E-03  (-0.1825814E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4389514 magnetization       0.0521108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65327.02382067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.88684895
  PAW double counting   =     84546.03931371   -91981.68524169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.94526091
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67324387 eV

  energy without entropy =    -1008.67324387  energy(sigma->0) =    -1008.67324387


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




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


    POTLOK:  cpu time      0.4606: real time      0.4618
    SETDIJ:  cpu time      1.8096: real time      1.8139
    TRIAL :  cpu time      1.8557: real time      1.8606
    CORREC:  cpu time      3.1768: real time      3.1853
    CHARGE:  cpu time      0.1540: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      7.4575: real time      7.4772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8510301E-04  (-0.9193801E-04)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4333521 magnetization       0.0521845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65326.96987520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.87736165
  PAW double counting   =     84547.18692827   -91982.45700531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.36565512
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67332897 eV

  energy without entropy =    -1008.67332897  energy(sigma->0) =    -1008.67332897


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




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


    POTLOK:  cpu time      0.4664: real time      0.4676
    SETDIJ:  cpu time      1.8308: real time      1.8352
    TRIAL :  cpu time      1.9009: real time      1.9059
    CORREC:  cpu time      3.3349: real time      3.3432
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.6865: real time      7.7059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8302605E-04  (-0.9572265E-04)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4253552 magnetization       0.0522237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65326.67047947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86369847
  PAW double counting   =     84547.17272143   -91982.22747377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.86679539
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67341200 eV

  energy without entropy =    -1008.67341200  energy(sigma->0) =    -1008.67341200


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




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


    POTLOK:  cpu time      0.4682: real time      0.4694
    SETDIJ:  cpu time      1.8432: real time      1.8476
    TRIAL :  cpu time      1.9559: real time      1.9610
    CORREC:  cpu time      3.2493: real time      3.2575
    CHARGE:  cpu time      0.1653: real time      0.1657
    --------------------------------------------
      LOOP:  cpu time      7.6827: real time      7.7023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8310922E-04  (-0.1019582E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4163352 magnetization       0.0522808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65326.67120395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85883986
  PAW double counting   =     84547.92015778   -91982.88217614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.95402939
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67349511 eV

  energy without entropy =    -1008.67349511  energy(sigma->0) =    -1008.67349511


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




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


    POTLOK:  cpu time      0.4978: real time      0.4990
    SETDIJ:  cpu time      1.8212: real time      1.8256
    TRIAL :  cpu time      2.0187: real time      2.0240
    CORREC:  cpu time      3.2021: real time      3.2101
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.6930: real time      7.7127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1000798E-03  (-0.1461189E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4034310 magnetization       0.0523694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65326.50048304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.84530989
  PAW double counting   =     84548.56663083   -91983.42381397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.21615563
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67359519 eV

  energy without entropy =    -1008.67359519  energy(sigma->0) =    -1008.67359519


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




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


    POTLOK:  cpu time      0.4703: real time      0.4715
    SETDIJ:  cpu time      1.8090: real time      1.8133
    TRIAL :  cpu time      1.8607: real time      1.8656
    CORREC:  cpu time      3.2176: real time      3.2256
    CHARGE:  cpu time      0.1671: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time      7.5259: real time      7.5447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1460622E-03  (-0.1279220E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.3964393 magnetization       0.0523887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65325.82482721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.80770303
  PAW double counting   =     84548.76599296   -91983.40180715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.07571961
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67374125 eV

  energy without entropy =    -1008.67374125  energy(sigma->0) =    -1008.67374125


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




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


    POTLOK:  cpu time      0.4670: real time      0.4681
    SETDIJ:  cpu time      1.8658: real time      1.8702
    TRIAL :  cpu time      1.9895: real time      1.9946
    CORREC:  cpu time      3.2036: real time      3.2116
    CHARGE:  cpu time      0.1532: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      7.6799: real time      7.6994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1192560E-03  (-0.1068732E-03)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.3970159 magnetization       0.0523867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65325.65741181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.79148570
  PAW double counting   =     84548.73489213   -91983.49483461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.10290865
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67386050 eV

  energy without entropy =    -1008.67386050  energy(sigma->0) =    -1008.67386050


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




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


    POTLOK:  cpu time      0.4747: real time      0.4759
    SETDIJ:  cpu time      1.8279: real time      1.8323
    TRIAL :  cpu time      1.8586: real time      1.8634
    CORREC:  cpu time      3.2286: real time      3.2367
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.5472: real time      7.5664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1103793E-03  (-0.7528869E-04)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4011967 magnetization       0.0523527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65325.59480416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.79374903
  PAW double counting   =     84547.93375404   -91982.55879393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.30279260
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67397088 eV

  energy without entropy =    -1008.67397088  energy(sigma->0) =    -1008.67397088


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




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


    POTLOK:  cpu time      0.5439: real time      0.5452
    SETDIJ:  cpu time      1.8224: real time      1.8268
    TRIAL :  cpu time      1.8695: real time      1.8744
    CORREC:  cpu time      3.2223: real time      3.2303
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.6111: real time      7.6306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7515248E-04  (-0.4985846E-04)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4041581 magnetization       0.0523130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65326.12277576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.82633737
  PAW double counting   =     84546.78587710   -91981.39178179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.82661969
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67404604 eV

  energy without entropy =    -1008.67404604  energy(sigma->0) =    -1008.67404604


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




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


    POTLOK:  cpu time      0.4719: real time      0.4730
    SETDIJ:  cpu time      1.8209: real time      1.8252
    TRIAL :  cpu time      1.8672: real time      1.8721
    CORREC:  cpu time      3.1682: real time      3.1762
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.4806: real time      7.4997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4960362E-04  (-0.1779664E-04)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4040219 magnetization       0.0523007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65326.64385652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86007754
  PAW double counting   =     84545.55723483   -91980.08707224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.41539598
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67409564 eV

  energy without entropy =    -1008.67409564  energy(sigma->0) =    -1008.67409564


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




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


    POTLOK:  cpu time      0.4670: real time      0.4681
    SETDIJ:  cpu time      1.8162: real time      1.8206
    TRIAL :  cpu time      1.9621: real time      1.9672
    CORREC:  cpu time      3.2604: real time      3.2685
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.6603: real time      7.6799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1451759E-04  (-0.5548861E-05)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4036732 magnetization       0.0522924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65326.84104105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.87460101
  PAW double counting   =     84544.97599495   -91979.41126178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.32732002
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67411016 eV

  energy without entropy =    -1008.67411016  energy(sigma->0) =    -1008.67411016


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




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


    POTLOK:  cpu time      0.4734: real time      0.4746
    SETDIJ:  cpu time      1.8089: real time      1.8133
    TRIAL :  cpu time      1.8902: real time      1.8951
    CORREC:  cpu time      3.3106: real time      3.3194
    EDDIAG:  cpu time      0.5294: real time      0.5307
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      8.1649: real time      8.1862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7676717E-06  (-0.1836480E-05)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4034480 magnetization       0.0522891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.37109362
  Ewald energy   TEWEN  =     -4130.59301849
  -Hartree energ DENC   =    -65326.94503454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.88104737
  PAW double counting   =     84544.86196558   -91979.27472436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.25228171
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67411093 eV

  energy without entropy =    -1008.67411093  energy(sigma->0) =    -1008.67411093


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


  average scaling for gradient   0.3875


 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 -85.8239       2 -53.8223       3 -54.2176       4 -54.2044       5 -53.9933
       6 -51.6931       7 -52.2361       8 -51.9536       9 -51.7216      10-106.0123
      11-105.8681      12-105.4417      13-105.8795      14-105.5164      15-105.9883
      16-104.7686      17-105.6327      18-105.3751      19-105.7531      20-105.6795
      21-105.3593      22-104.7744      23-105.7722      24 -84.9055      25 -85.5190
      26 -85.2089      27 -86.1072      28 -85.4353      29 -85.2378      30 -85.0530
      31 -85.2316      32 -86.0593      33 -85.5351      34 -84.8869      35 -85.2266
      36 -85.0323      37 -85.4225      38-125.3164      39-125.5219      40-126.2409
      41-123.5187      42-125.3953      43-126.8941      44-125.2671      45-125.5706
      46-125.2979      47-125.5471      48-125.4219      49-124.1979      50-123.9620
      51-126.8653      52-123.5391      53-125.5687      54-125.2705      55-126.2518
      56-125.0682      57-125.5933      58-125.3634      59-123.4557      60-125.3185
      61-126.7913      62-123.8112      63-126.3552      64-125.3929      65-123.4364
      66-126.2582      67-124.0648      68-125.3347      69-125.3937      70-126.7734
      71-125.3841      72-125.0516      73-125.6023      74-125.1070      75-125.5463
      76-125.3329      77-125.0560      78-125.9119      79-125.9777      80-125.0579
      81-125.6371      82-125.6392      83-125.3309      84-125.0396      85-125.5888
      86-125.0909      87-125.0299      88-125.3622      89-125.2870      90-125.3184
      91-125.1187      92-125.2905      93-126.6172      94-125.1739      95-123.8133
      96-125.9695      97-125.4541      98-125.3585      99-123.7259     100-126.3711
     101-123.6761     102-126.2818     103-124.2186     104-125.3293     105-125.2717
     106-126.6421     107-125.9296     108-125.4590     109-125.2008
 
 
 
 E-fermi :   1.1544     XC(G=0):  -6.4975     alpha+bet : -5.9063

 Fermi energy:         1.1543718016

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1657      1.00000
      2    -140.1520      1.00000
      3    -139.9440      1.00000
      4    -139.7704      1.00000
      5    -138.1732      1.00000
      6    -137.8899      1.00000
      7    -137.6561      1.00000
      8    -137.6258      1.00000
      9    -113.1324      1.00000
     10    -106.8357      1.00000
     11    -106.8125      1.00000
     12    -106.7029      1.00000
     13    -106.6920      1.00000
     14    -106.5972      1.00000
     15    -106.5772      1.00000
     16    -106.5031      1.00000
     17    -106.4561      1.00000
     18    -106.3394      1.00000
     19    -106.2642      1.00000
     20    -106.1977      1.00000
     21    -106.1821      1.00000
     22    -105.5986      1.00000
     23    -105.5918      1.00000
     24     -94.4153      1.00000
     25     -94.4016      1.00000
     26     -94.3977      1.00000
     27     -94.3847      1.00000
     28     -94.3336      1.00000
     29     -94.3201      1.00000
     30     -94.1855      1.00000
     31     -94.1752      1.00000
     32     -94.1278      1.00000
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    519       9.3994      0.00000
    520       9.4408      0.00000
 Fermi energy:         1.1543718016

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1657      1.00000
      2    -140.1520      1.00000
      3    -139.9439      1.00000
      4    -139.7702      1.00000
      5    -138.1732      1.00000
      6    -137.8899      1.00000
      7    -137.6561      1.00000
      8    -137.6257      1.00000
      9    -113.0785      1.00000
     10    -106.8357      1.00000
     11    -106.8125      1.00000
     12    -106.7029      1.00000
     13    -106.6920      1.00000
     14    -106.5974      1.00000
     15    -106.5772      1.00000
     16    -106.5031      1.00000
     17    -106.4561      1.00000
     18    -106.3394      1.00000
     19    -106.2642      1.00000
     20    -106.1977      1.00000
     21    -106.1821      1.00000
     22    -105.5986      1.00000
     23    -105.5918      1.00000
     24     -94.4153      1.00000
     25     -94.4016      1.00000
     26     -94.3977      1.00000
     27     -94.3848      1.00000
     28     -94.3336      1.00000
     29     -94.3201      1.00000
     30     -94.1853      1.00000
     31     -94.1749      1.00000
     32     -94.1274      1.00000
     33     -94.0104      1.00000
     34     -93.9999      1.00000
     35     -93.9500      1.00000
     36     -92.4199      1.00000
     37     -92.3773      1.00000
     38     -92.3652      1.00000
     39     -92.1364      1.00000
     40     -92.0965      1.00000
     41     -92.0817      1.00000
     42     -91.9148      1.00000
     43     -91.8858      1.00000
     44     -91.8534      1.00000
     45     -91.8426      1.00000
     46     -91.8236      1.00000
     47     -91.8134      1.00000
     48     -69.0594      1.00000
     49     -68.9933      1.00000
     50     -68.9686      1.00000
     51     -66.5757      1.00000
     52     -66.5639      1.00000
     53     -66.5552      1.00000
     54     -66.5514      1.00000
     55     -66.5403      1.00000
     56     -66.5323      1.00000
     57     -66.4451      1.00000
     58     -66.4339      1.00000
     59     -66.4333      1.00000
     60     -66.4229      1.00000
     61     -66.4165      1.00000
     62     -66.4055      1.00000
     63     -66.3492      1.00000
     64     -66.3322      1.00000
     65     -66.3317      1.00000
     66     -66.3068      1.00000
     67     -66.2952      1.00000
     68     -66.2777      1.00000
     69     -66.2595      1.00000
     70     -66.2328      1.00000
     71     -66.2085      1.00000
     72     -66.2022      1.00000
     73     -66.1961      1.00000
     74     -66.1499      1.00000
     75     -66.0962      1.00000
     76     -66.0759      1.00000
     77     -66.0329      1.00000
     78     -66.0197      1.00000
     79     -66.0036      1.00000
     80     -65.9571      1.00000
     81     -65.9531      1.00000
     82     -65.9378      1.00000
     83     -65.9321      1.00000
     84     -65.9153      1.00000
     85     -65.8947      1.00000
     86     -65.8794      1.00000
     87     -65.3680      1.00000
     88     -65.3630      1.00000
     89     -65.3311      1.00000
     90     -65.3217      1.00000
     91     -65.2805      1.00000
     92     -65.2751      1.00000
     93     -25.6872      1.00000
     94     -25.3749      1.00000
     95     -24.9848      1.00000
     96     -24.9633      1.00000
     97     -24.9452      1.00000
     98     -24.8906      1.00000
     99     -24.6806      1.00000
    100     -24.6465      1.00000
    101     -24.5428      1.00000
    102     -24.5102      1.00000
    103     -24.3487      1.00000
    104     -24.3107      1.00000
    105     -24.2024      1.00000
    106     -24.1684      1.00000
    107     -23.9378      1.00000
    108     -23.3511      1.00000
    109     -23.3262      1.00000
    110     -23.1882      1.00000
    111     -23.1258      1.00000
    112     -22.9477      1.00000
    113     -22.8940      1.00000
    114     -22.8536      1.00000
    115     -22.6846      1.00000
    116     -22.6474      1.00000
    117     -22.6106      1.00000
    118     -22.5590      1.00000
    119     -22.5039      1.00000
    120     -22.4670      1.00000
    121     -22.3794      1.00000
    122     -22.3322      1.00000
    123     -22.2628      1.00000
    124     -22.2574      1.00000
    125     -22.2469      1.00000
    126     -22.2225      1.00000
    127     -22.2148      1.00000
    128     -22.1684      1.00000
    129     -22.1470      1.00000
    130     -22.0515      1.00000
    131     -22.0283      1.00000
    132     -22.0003      1.00000
    133     -21.9831      1.00000
    134     -21.9794      1.00000
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    138     -21.9148      1.00000
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    140     -21.8903      1.00000
    141     -21.8804      1.00000
    142     -21.8634      1.00000
    143     -21.8383      1.00000
    144     -21.8091      1.00000
    145     -21.8056      1.00000
    146     -21.7684      1.00000
    147     -21.7508      1.00000
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    150     -21.6946      1.00000
    151     -21.6786      1.00000
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    160     -19.9917      1.00000
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    162     -19.7510      1.00000
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    164     -19.5444      1.00000
    165     -14.1267      1.00000
    166     -13.3681      1.00000
    167     -13.2713      1.00000
    168     -13.2005      1.00000
    169     -13.0334      1.00000
    170     -12.6027      1.00000
    171     -12.2125      1.00000
    172     -12.1527      1.00000
    173     -12.0987      1.00000
    174     -12.0657      1.00000
    175     -11.8314      1.00000
    176     -11.7956      1.00000
    177     -11.7780      1.00000
    178     -11.5216      1.00000
    179     -11.3897      1.00000
    180     -10.8474      1.00000
    181     -10.7877      1.00000
    182     -10.7659      1.00000
    183     -10.7023      1.00000
    184     -10.4507      1.00000
    185     -10.2895      1.00000
    186     -10.2504      1.00000
    187     -10.1814      1.00000
    188     -10.1540      1.00000
    189     -10.0346      1.00000
    190     -10.0019      1.00000
    191      -9.9257      1.00000
    192      -9.8832      1.00000
    193      -9.7928      1.00000
    194      -9.7656      1.00000
    195      -9.7156      1.00000
    196      -9.5716      1.00000
    197      -9.5320      1.00000
    198      -9.5088      1.00000
    199      -9.3809      1.00000
    200      -9.3568      1.00000
    201      -9.2790      1.00000
    202      -9.2550      1.00000
    203      -9.1365      1.00000
    204      -9.1311      1.00000
    205      -9.0538      1.00000
    206      -9.0375      1.00000
    207      -8.9866      1.00000
    208      -8.9093      1.00000
    209      -8.9027      1.00000
    210      -8.8737      1.00000
    211      -8.8466      1.00000
    212      -8.8336      1.00000
    213      -8.7853      1.00000
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    216      -8.6586      1.00000
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    218      -8.5248      1.00000
    219      -8.4982      1.00000
    220      -8.4468      1.00000
    221      -8.4302      1.00000
    222      -8.3951      1.00000
    223      -8.2866      1.00000
    224      -8.2279      1.00000
    225      -7.9662      1.00000
    226      -7.7733      1.00000
    227      -7.6098      1.00000
    228      -7.5434      1.00000
    229      -7.4349      1.00000
    230      -7.3873      1.00000
    231      -7.3415      1.00000
    232      -7.2481      1.00000
    233      -7.1742      1.00000
    234      -7.1410      1.00000
    235      -7.0367      1.00000
    236      -7.0194      1.00000
    237      -6.9872      1.00000
    238      -6.9273      1.00000
    239      -6.8514      1.00000
    240      -6.8143      1.00000
    241      -6.7145      1.00000
    242      -6.6889      1.00000
    243      -6.6397      1.00000
    244      -6.6034      1.00000
    245      -6.5936      1.00000
    246      -6.5632      1.00000
    247      -6.5410      1.00000
    248      -6.5294      1.00000
    249      -6.5099      1.00000
    250      -6.4878      1.00000
    251      -6.4760      1.00000
    252      -6.4668      1.00000
    253      -6.4095      1.00000
    254      -6.3969      1.00000
    255      -6.3772      1.00000
    256      -6.3671      1.00000
    257      -6.3555      1.00000
    258      -6.3182      1.00000
    259      -6.2982      1.00000
    260      -6.2564      1.00000
    261      -6.2187      1.00000
    262      -6.1617      1.00000
    263      -6.1414      1.00000
    264      -6.1349      1.00000
    265      -6.0846      1.00000
    266      -5.9716      1.00000
    267      -5.9418      1.00000
    268      -5.9112      1.00000
    269      -5.8701      1.00000
    270      -5.8568      1.00000
    271      -5.8529      1.00000
    272      -5.8231      1.00000
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    274      -5.8021      1.00000
    275      -5.7594      1.00000
    276      -5.7093      1.00000
    277      -5.7015      1.00000
    278      -5.5429      1.00000
    279      -5.5284      1.00000
    280      -5.5017      1.00000
    281      -5.4747      1.00000
    282      -5.4614      1.00000
    283      -5.4492      1.00000
    284      -5.4014      1.00000
    285      -5.3721      1.00000
    286      -5.3543      1.00000
    287      -5.3433      1.00000
    288      -5.3310      1.00000
    289      -5.2826      1.00000
    290      -5.2695      1.00000
    291      -5.2485      1.00000
    292      -5.2295      1.00000
    293      -5.1963      1.00000
    294      -5.1861      1.00000
    295      -5.1576      1.00000
    296      -5.1450      1.00000
    297      -5.1228      1.00000
    298      -5.1099      1.00000
    299      -5.1057      1.00000
    300      -5.1013      1.00000
    301      -5.0629      1.00000
    302      -5.0441      1.00000
    303      -5.0303      1.00000
    304      -5.0238      1.00000
    305      -4.9923      1.00000
    306      -4.9652      1.00000
    307      -4.9521      1.00000
    308      -4.9319      1.00000
    309      -4.9014      1.00000
    310      -4.8724      1.00000
    311      -4.8441      1.00000
    312      -4.7784      1.00000
    313      -4.6946      1.00000
    314      -4.6749      1.00000
    315      -4.6545      1.00000
    316      -4.5954      1.00000
    317      -4.5858      1.00000
    318      -4.5487      1.00000
    319      -4.5219      1.00000
    320      -4.4864      1.00000
    321      -4.4775      1.00000
    322      -4.4320      1.00000
    323      -4.3676      1.00000
    324      -4.3490      1.00000
    325      -4.3111      1.00000
    326      -4.2834      1.00000
    327      -4.2709      1.00000
    328      -4.2298      1.00000
    329      -4.2171      1.00000
    330      -4.1993      1.00000
    331      -4.1832      1.00000
    332      -4.1561      1.00000
    333      -4.1119      1.00000
    334      -4.0806      1.00000
    335      -4.0708      1.00000
    336      -4.0484      1.00000
    337      -4.0357      1.00000
    338      -4.0272      1.00000
    339      -4.0005      1.00000
    340      -3.9855      1.00000
    341      -3.9611      1.00000
    342      -3.9240      1.00000
    343      -3.8984      1.00000
    344      -3.8901      1.00000
    345      -3.8795      1.00000
    346      -3.8457      1.00000
    347      -3.8347      1.00000
    348      -3.8241      1.00000
    349      -3.7980      1.00000
    350      -3.7881      1.00000
    351      -3.7665      1.00000
    352      -3.7300      1.00000
    353      -3.6767      1.00000
    354      -3.6515      1.00000
    355      -3.6221      1.00000
    356      -3.6027      1.00000
    357      -3.5660      1.00000
    358      -3.5204      1.00000
    359      -3.4880      1.00000
    360      -3.4814      1.00000
    361      -3.4081      1.00000
    362      -3.3863      1.00000
    363      -3.3682      1.00000
    364      -3.3625      1.00000
    365      -3.3374      1.00000
    366      -3.2862      1.00000
    367      -3.2492      1.00000
    368      -3.2115      1.00000
    369      -3.1723      1.00000
    370      -3.0699      1.00000
    371      -2.9201      1.00000
    372      -2.8593      1.00000
    373      -2.8570      1.00000
    374      -2.7814      1.00000
    375      -2.6749      1.00000
    376      -2.6182      1.00000
    377      -2.5919      1.00000
    378      -2.5307      1.00000
    379      -2.2048      1.00000
    380      -2.1301      1.00000
    381       0.1568      1.00000
    382       0.2041      1.00000
    383       0.2140      1.00000
    384       0.2293      1.00000
    385       0.3130      1.00000
    386       0.6773      1.00000
    387       3.3351      0.00000
    388       3.9977      0.00000
    389       4.1123      0.00000
    390       4.3848      0.00000
    391       4.4464      0.00000
    392       4.6424      0.00000
    393       4.6911      0.00000
    394       4.7785      0.00000
    395       5.0106      0.00000
    396       5.0481      0.00000
    397       5.1200      0.00000
    398       5.1732      0.00000
    399       5.2785      0.00000
    400       5.3582      0.00000
    401       5.4890      0.00000
    402       5.4937      0.00000
    403       5.5811      0.00000
    404       5.5851      0.00000
    405       5.6337      0.00000
    406       5.7269      0.00000
    407       5.8554      0.00000
    408       5.9381      0.00000
    409       5.9479      0.00000
    410       6.0758      0.00000
    411       6.1182      0.00000
    412       6.2419      0.00000
    413       6.2755      0.00000
    414       6.2809      0.00000
    415       6.3583      0.00000
    416       6.3984      0.00000
    417       6.4637      0.00000
    418       6.4959      0.00000
    419       6.5046      0.00000
    420       6.5594      0.00000
    421       6.5686      0.00000
    422       6.5903      0.00000
    423       6.6591      0.00000
    424       6.6894      0.00000
    425       6.7266      0.00000
    426       6.7464      0.00000
    427       6.7874      0.00000
    428       6.7979      0.00000
    429       6.8154      0.00000
    430       6.8394      0.00000
    431       6.8645      0.00000
    432       6.8853      0.00000
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    449       7.3661      0.00000
    450       7.3805      0.00000
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    454       7.5033      0.00000
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    480       8.1894      0.00000
    481       8.2351      0.00000
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    486       8.3600      0.00000
    487       8.4104      0.00000
    488       8.4353      0.00000
    489       8.4659      0.00000
    490       8.5163      0.00000
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    492       8.5562      0.00000
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    494       8.6520      0.00000
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    508       9.0080      0.00000
    509       9.0576      0.00000
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    511       9.1871      0.00000
    512       9.1947      0.00000
    513       9.2109      0.00000
    514       9.2452      0.00000
    515       9.2843      0.00000
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    518       9.3590      0.00000
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    520       9.4287      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
-80.013  15.865 -16.240   0.029   0.011  -0.042   0.025   0.010
 15.865   3.761  -6.477  -0.005  -0.002   0.006  -0.004  -0.002
-16.240  -6.477  15.952  -0.009  -0.001   0.003  -0.005  -0.001
  0.029  -0.005  -0.009 -72.668  -0.010  -0.001 -63.370  -0.009
  0.011  -0.002  -0.001  -0.010 -72.657  -0.003  -0.009 -63.364
 -0.042   0.006   0.003  -0.001  -0.003 -72.679  -0.004  -0.004
  0.025  -0.004  -0.005 -63.370  -0.009  -0.004 -55.311  -0.008
  0.010  -0.002  -0.001  -0.009 -63.364  -0.004  -0.008 -55.308
 -0.036   0.004  -0.001  -0.004  -0.004 -63.382  -0.006  -0.005
  0.016  -0.001   0.016   8.886   0.004   0.037   5.277   0.005
  0.007  -0.000   0.003   0.004   8.931   0.017   0.005   5.323
 -0.016   0.006  -0.024   0.037   0.017   8.911   0.040   0.018
 -0.002  -0.019   0.023  -0.035   0.001   0.030  -0.032   0.001
 -0.010  -0.003   0.005   0.017   0.031   0.001   0.015   0.028
  0.010  -0.009   0.010  -0.019   0.012   0.023  -0.017   0.011
 -0.003  -0.009   0.012   0.001  -0.035   0.008   0.001  -0.031
 -0.006  -0.007   0.010  -0.033  -0.004  -0.039  -0.031  -0.004
 -0.026   0.008   0.034   0.025  -0.000  -0.024   0.021  -0.000
  0.004   0.001   0.005  -0.009  -0.022  -0.000  -0.009  -0.019
 -0.020   0.005   0.015   0.013  -0.009  -0.015   0.012  -0.008
 -0.010   0.004   0.015  -0.000   0.024  -0.008  -0.000   0.020
 -0.004   0.003   0.009   0.022   0.000   0.026   0.019   0.001
  0.055   0.025  -0.015  -0.002  -0.000   0.003   0.000  -0.000
  0.005   0.005  -0.003  -0.001   0.000  -0.000  -0.003  -0.001
  0.029   0.010  -0.005   0.000   0.003   0.001   0.001   0.002
  0.025   0.011  -0.006  -0.000  -0.003   0.004  -0.000  -0.000
  0.017   0.009  -0.006   0.003   0.002  -0.002   0.005   0.004
 -0.002  -0.001   0.004  -0.004   0.001  -0.012  -0.003   0.001
  0.000   0.000  -0.001  -0.006  -0.010  -0.002  -0.005  -0.008
 -0.000   0.000   0.001  -0.006  -0.004   0.004  -0.004  -0.004
 -0.000   0.000   0.001   0.002  -0.004   0.005   0.002  -0.003
  0.001  -0.000  -0.002   0.004  -0.006  -0.003   0.003  -0.005
 -0.003  -0.001   0.007   0.004  -0.004  -0.005   0.003  -0.003
 -0.001  -0.001  -0.000   0.016   0.000  -0.007   0.012   0.000
  0.003   0.003   0.001   0.008  -0.003   0.019   0.009  -0.002
 -0.001  -0.001  -0.001   0.011   0.015   0.005   0.012   0.018
  0.001   0.000  -0.000   0.008   0.011  -0.009   0.010   0.011
  0.001   0.001  -0.000  -0.006   0.003  -0.009  -0.005   0.005
 -0.002  -0.001  -0.000  -0.009   0.012  -0.000  -0.010   0.013
  0.007   0.005   0.003  -0.011   0.008   0.010  -0.011   0.009
  0.002   0.001   0.001  -0.029  -0.000   0.017  -0.032  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.063  15.867 -16.207   0.037   0.013  -0.048   0.033   0.011
 15.867   3.732  -6.570  -0.009  -0.003   0.009  -0.009  -0.002
-16.207  -6.570  15.454   0.013   0.003  -0.012   0.004   0.001
  0.037  -0.009   0.013 -72.615  -0.024  -0.035 -63.323  -0.020
  0.013  -0.003   0.003  -0.024 -72.635  -0.029  -0.020 -63.339
 -0.048   0.009  -0.012  -0.035  -0.029 -72.654  -0.029  -0.025
  0.033  -0.009   0.004 -63.323  -0.020  -0.029 -55.273  -0.017
  0.011  -0.002   0.001  -0.020 -63.339  -0.025  -0.017 -55.287
 -0.042   0.007  -0.007  -0.029  -0.025 -63.355  -0.025  -0.021
  0.040   0.005  -0.037   9.008  -0.012  -0.020   5.373  -0.010
  0.012   0.001  -0.009  -0.012   8.993  -0.017  -0.010   5.361
 -0.032   0.001   0.007  -0.020  -0.017   8.989  -0.016  -0.013
 -0.038   0.008  -0.026  -0.039   0.000   0.034  -0.033   0.000
 -0.026   0.005  -0.008   0.014   0.035   0.000   0.013   0.030
 -0.001   0.001  -0.009  -0.021   0.013   0.023  -0.018   0.011
 -0.032   0.007  -0.016   0.000  -0.038   0.011   0.000  -0.033
 -0.021   0.004  -0.010  -0.037  -0.002  -0.040  -0.032  -0.002
  0.029  -0.010   0.025   0.032   0.001  -0.031   0.028   0.000
  0.023  -0.004   0.004  -0.007  -0.030   0.001  -0.007  -0.028
 -0.001  -0.003   0.009   0.018  -0.011  -0.017   0.016  -0.010
  0.026  -0.007   0.013   0.001   0.031  -0.013   0.000   0.028
  0.018  -0.004   0.006   0.029  -0.003   0.029   0.028  -0.002
 -0.022   0.012  -0.010  -0.023  -0.001   0.029  -0.019  -0.001
 -0.019   0.002  -0.005  -0.000   0.026  -0.001  -0.002   0.023
  0.001   0.004  -0.001  -0.015   0.009   0.010  -0.013   0.008
 -0.022   0.006  -0.008  -0.001  -0.022   0.013  -0.001  -0.019
 -0.013   0.004  -0.005  -0.023   0.007  -0.016  -0.020   0.007
 -0.002  -0.000   0.004  -0.002  -0.001  -0.001  -0.002  -0.001
  0.001   0.000  -0.002  -0.001  -0.002  -0.002  -0.001  -0.001
  0.000  -0.000  -0.001   0.000  -0.002  -0.000   0.001  -0.001
 -0.000  -0.000   0.001   0.001   0.001   0.001   0.001   0.001
  0.001   0.000  -0.002  -0.000  -0.001   0.001  -0.000  -0.001
 -0.004  -0.001   0.009   0.000  -0.001  -0.001   0.000  -0.001
 -0.001  -0.000   0.004   0.002   0.000  -0.000   0.001   0.000
  0.004   0.003   0.000   0.012   0.003   0.013   0.011   0.002
 -0.001  -0.001  -0.001   0.009   0.013   0.011   0.008   0.012
  0.000   0.000  -0.001  -0.001   0.010  -0.001  -0.001   0.009
  0.001   0.001  -0.001  -0.006  -0.003  -0.007  -0.005  -0.003
 -0.002  -0.001   0.001  -0.001   0.012  -0.003  -0.001   0.010
  0.007   0.006  -0.001  -0.005   0.008   0.009  -0.004   0.007
  0.002   0.002   0.000  -0.009  -0.000   0.004  -0.009  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.008   0.005   0.001   0.000  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.008   1.022  -0.001  -0.139  -0.037   0.056   0.148   0.040  -0.059  -0.004  -0.001   0.002   0.089   0.019   0.030   0.043
  0.005  -0.001   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
  0.001  -0.139   0.001   2.092   0.003  -0.075  -0.121  -0.003   0.081   0.004   0.000  -0.002  -0.011   0.043   0.005   0.004
  0.000  -0.037   0.000   0.003   2.005  -0.032  -0.003  -0.028   0.035   0.000   0.002  -0.001   0.004  -0.010  -0.010  -0.008
 -0.001   0.056  -0.001  -0.075  -0.032   2.073   0.081   0.035  -0.102  -0.002  -0.001   0.003  -0.035   0.011   0.023  -0.036
 -0.001   0.148  -0.001  -0.121  -0.003   0.081   0.157   0.003  -0.086  -0.004  -0.000   0.002   0.013  -0.047  -0.005  -0.004
 -0.001   0.040  -0.000  -0.003  -0.028   0.035   0.003   0.058  -0.038  -0.000  -0.001   0.001  -0.004   0.010   0.011   0.009
  0.001  -0.059   0.001   0.081   0.035  -0.102  -0.086  -0.038   0.139   0.002   0.001  -0.003   0.038  -0.012  -0.025   0.039
  0.000  -0.004   0.000   0.004   0.000  -0.002  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.001   0.002  -0.000   0.000
  0.000  -0.001   0.000   0.000   0.002  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001
 -0.000   0.002  -0.000  -0.002  -0.001   0.003   0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.001  -0.001
  0.000   0.089   0.000  -0.011   0.004  -0.035   0.013  -0.004   0.038  -0.001   0.000  -0.001   1.993  -0.001  -0.002  -0.003
  0.000   0.019   0.000   0.043  -0.010   0.011  -0.047   0.010  -0.012   0.002   0.000   0.000  -0.001   2.003   0.001  -0.002
 -0.000   0.030  -0.000   0.005  -0.010   0.023  -0.005   0.011  -0.025  -0.000  -0.000   0.001  -0.002   0.001   1.996  -0.003
  0.000   0.043   0.000   0.004  -0.008  -0.036  -0.004   0.009   0.039   0.000  -0.001  -0.001  -0.003  -0.002  -0.003   2.002
  0.000   0.034  -0.000  -0.019  -0.045  -0.047   0.021   0.049   0.052  -0.001  -0.001  -0.002  -0.010   0.006   0.000  -0.005
  0.000  -0.002  -0.000  -0.007  -0.001   0.006   0.008   0.001  -0.007  -0.000  -0.000   0.000  -0.004  -0.001  -0.000  -0.001
 -0.000   0.001   0.000  -0.002   0.003  -0.001   0.002  -0.004   0.001  -0.000   0.000  -0.000  -0.001  -0.006  -0.001   0.001
  0.000  -0.002  -0.000  -0.003  -0.000   0.004   0.004   0.000  -0.004  -0.000  -0.000   0.000  -0.000  -0.001  -0.004   0.000
 -0.000  -0.000  -0.000  -0.001  -0.004   0.005   0.001   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.005
  0.000   0.001   0.000  -0.003   0.003  -0.004   0.004  -0.003   0.004  -0.000   0.000  -0.000   0.002  -0.003  -0.001   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  -0.001   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  -0.001  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   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   0.001  -0.000   0.000  -0.001   0.003   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.005   0.001  -0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.003  -0.002  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.001   0.003  -0.000  -0.001
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.001  -0.003  -0.000
  0.000   0.001   0.000   0.000   0.002  -0.001   0.000  -0.002   0.001  -0.000   0.000  -0.000   0.000   0.002  -0.001  -0.002
 -0.000  -0.001  -0.000  -0.001   0.000   0.002   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.004  -0.000
  0.001   0.001  -0.000  -0.002   0.000   0.002   0.002   0.000  -0.002  -0.000  -0.000   0.000  -0.001   0.003  -0.000   0.004
  0.000   0.001  -0.000  -0.004   0.001   0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.004  -0.001  -0.001   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   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
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -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  -0.001  -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  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.914   0.001   0.197   0.043  -0.127  -0.214  -0.047   0.138   0.006   0.001  -0.004   0.101   0.023   0.042   0.052
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.197  -0.000  -0.039  -0.008   0.024   0.048   0.008  -0.030  -0.001  -0.000   0.000  -0.031  -0.003  -0.023  -0.004
 -0.000   0.043  -0.000  -0.008  -0.004   0.006   0.008   0.007  -0.008  -0.000   0.000   0.000  -0.001   0.040   0.009  -0.030
 -0.000  -0.127   0.000   0.024   0.006  -0.019  -0.030  -0.008   0.024   0.000   0.000  -0.000   0.040   0.001   0.011   0.016
  0.000  -0.214   0.000   0.048   0.008  -0.030  -0.058  -0.008   0.036   0.002   0.000  -0.001   0.034   0.003   0.025   0.004
  0.000  -0.047   0.000   0.008   0.007  -0.008  -0.008  -0.009   0.011   0.000   0.000  -0.000   0.001  -0.044  -0.010   0.033
 -0.000   0.138  -0.000  -0.030  -0.008   0.024   0.036   0.011  -0.030  -0.001  -0.000   0.001  -0.043  -0.001  -0.012  -0.018
  0.000   0.006  -0.000  -0.001  -0.000   0.000   0.002   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   0.002   0.000  -0.001
 -0.000  -0.004   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000   0.002   0.000   0.000   0.001
  0.000   0.101  -0.001  -0.031  -0.001   0.040   0.034   0.001  -0.043  -0.001  -0.000   0.002  -0.003  -0.002  -0.004  -0.005
  0.000   0.023  -0.000  -0.003   0.040   0.001   0.003  -0.044  -0.001  -0.000   0.002   0.000  -0.002   0.007  -0.001  -0.002
  0.000   0.042  -0.000  -0.023   0.009   0.011   0.025  -0.010  -0.012  -0.001   0.000   0.000  -0.004  -0.001   0.006  -0.002
  0.000   0.052  -0.000  -0.004  -0.030   0.016   0.004   0.033  -0.018  -0.000  -0.001   0.001  -0.005  -0.002  -0.002   0.004
  0.000   0.038  -0.000  -0.039   0.008  -0.020   0.042  -0.009   0.022  -0.001   0.000  -0.001  -0.003  -0.001  -0.001  -0.002
  0.000  -0.005   0.000   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.011   0.001  -0.001   0.001
  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  -0.011   0.000   0.002
  0.000  -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  -0.010   0.001
  0.000  -0.003   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.010
  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   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001   0.000   0.001   0.000   0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.002  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.002   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.002
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.003  -0.000
  0.000  -0.000   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.002  -0.001  -0.001
  0.000   0.001  -0.000  -0.001   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.002  -0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.002   0.000   0.002
 -0.000  -0.001  -0.000  -0.002  -0.000   0.001  -0.000   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   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2654: real time      0.2660
    STRESS:  cpu time      3.3475: real time      3.3558
    FORCOR:  cpu time      0.4345: real time      0.4356
    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   961.37109   961.37109   961.37109
  Ewald   -1387.89007   132.07626 -2875.11593  1052.07633  -294.34613   816.00421
  Hartree 21732.31420 23143.26969 20451.40490  1002.84378  -308.58888   750.34031
  E(xc)   -4581.48371 -4581.60909 -4580.68774     0.29718    -0.18288     0.25969
  Local  -35695.57108-38628.35850-32933.99031 -2058.94103   607.66070 -1565.75013
  n-local   423.42756   427.18288   414.09973    -2.39692     9.84628     2.51278
  augment  3760.36895  3760.66621  3762.70671     1.22279    -0.70437     0.66122
  Kinetic 14788.03377 14785.60680 14800.88195     5.10534   -13.83631    -3.91870
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.57071     0.20535     0.67040     0.20749    -0.15160     0.10938
  in kB       0.38403     0.13818     0.45111     0.13962    -0.10201     0.07360
  external pressure =        0.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.01
      direct lattice vectors                 reciprocal lattice vectors
    13.766200961  0.058502551  0.026584823     0.072464301  0.041928083 -0.000414779
    -6.836154774 11.815461269  0.054148069    -0.000357815  0.084430192 -0.000512426
     0.032226641  0.088766587 14.603181355    -0.000130593 -0.000389393  0.068480884

  length of vectors
    13.766350940 13.650680170 14.603486699     0.083721031  0.084432505  0.068482116


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.123E+04 -.728E+03 0.314E+03   -.123E+04 0.735E+03 -.312E+03   0.413E+01 -.639E+01 -.200E+01
   -.193E+03 0.160E+03 -.190E+03   0.197E+03 -.154E+03 0.192E+03   -.377E+01 -.590E+01 -.142E+01
   -.243E+03 0.148E+03 -.165E+03   0.248E+03 -.140E+03 0.168E+03   -.550E+01 -.798E+01 -.220E+01
   0.257E+03 -.175E+03 0.107E+03   -.262E+03 0.167E+03 -.109E+03   0.534E+01 0.825E+01 0.199E+01
   -.938E+02 -.177E+03 0.251E+03   0.917E+02 0.172E+03 -.253E+03   0.203E+01 0.485E+01 0.203E+01
   0.272E+03 -.159E+03 0.178E+03   -.276E+03 0.151E+03 -.177E+03   0.303E+01 0.774E+01 -.144E+01
   0.137E+03 0.189E+03 0.314E+03   -.139E+03 -.195E+03 -.312E+03   0.235E+01 0.616E+01 -.192E+01
   -.298E+03 0.928E+02 -.241E+03   0.301E+03 -.871E+02 0.239E+03   -.282E+01 -.572E+01 0.249E+01
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 -----------------------------------------------------------------------------------------------
   0.392E+01 0.209E+01 0.219E+00   -.284E-12 -.227E-12 0.462E-12   -.426E+01 -.208E+01 0.229E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.39796      6.69625      3.96860        -0.069144     -0.085583      0.115381
      1.53619      5.25933     11.34418        -0.029555      0.056418      0.003088
      8.45628      1.28839      6.42559         0.027211      0.042673     -0.008766
     -1.48701     10.66536      8.25124        -0.053806     -0.045507      0.011050
      5.43539      6.71121      3.37794        -0.107236     -0.096225     -0.026341
     -3.01956      8.00930      8.13783        -0.005285      0.042999     -0.002188
      3.83395      4.09701      3.37073         0.032678      0.069938      0.024293
      3.18861      7.88356     11.32481         0.006433     -0.034219     -0.004028
      9.97419      3.94429      6.56137        -0.005388     -0.050235      0.070805
     -3.66783     11.88115     13.12656         0.004751      0.003351     -0.013167
     -1.51579      2.77235     13.03432        -0.013496      0.011559      0.023486
      5.38472      9.18442     13.21534         0.007217     -0.009206      0.034617
     -5.25509      9.17692      1.63639        -0.044457      0.007455     -0.005695
      1.57445      2.77076      1.52401        -0.035744     -0.053525     -0.032450
     10.63401      0.08754      1.55114        -0.035131      0.015561     -0.004311
     -1.51324      5.27845      8.18292        -0.001678     -0.023312      0.002839
      3.15577      7.85968      8.25076        -0.004315      0.030463     -0.016334
     10.01203      3.92198      3.39564         0.011234      0.006625     -0.064780
      5.34964      1.37124      3.38375        -0.012865     -0.037135      0.011907
      1.65391     10.64276     11.28109        -0.009353     -0.000586     -0.034946
     -3.04666      8.04850     11.29007         0.010000      0.005781      0.031336
      8.48017      6.66898      6.51194        -0.002309      0.023812      0.057549
      3.81992      4.11225      6.48498        -0.022171     -0.089302     -0.001045
     -1.49823      2.70064      1.61817        -0.024316      0.020674     -0.021100
     -1.43898     10.74405     11.37305        -0.037092     -0.000253      0.011514
     -1.48334      5.31584     11.39011        -0.020849      0.023348      0.022625
      5.39206      1.32114      6.48345        -0.064337      0.098364      0.012687
      5.44891      9.20738      1.72165         0.042669      0.096249     -0.085846
      5.43298      6.76326      6.53029        -0.040548      0.041244      0.091390
     -3.69346     11.83365      1.59147        -0.044199      0.025129      0.005525
      1.53609      5.16962      8.21854         0.070041      0.020476      0.006615
      1.57614     10.63846      8.18760         0.063220     -0.102838     -0.014555
      8.41474      1.23099      3.29665         0.051496      0.012360      0.007674
      8.47398      9.26751     13.08152         0.032461      0.026619     -0.009576
      8.44770      6.64134      3.30035         0.020800     -0.033115     -0.026219
     10.67034      0.15491     13.08933        -0.007401      0.001724      0.028491
      1.55175      2.79517     12.99731         0.011256     -0.052014      0.001832
     11.78854      1.32778      1.92352        -0.000953     -0.030820      0.027979
     -1.89464      9.33759     11.68736        -0.005408     -0.015929      0.011212
      0.00912      5.50668     11.86359         0.044188      0.000719      0.011954
     -1.83307      6.94395      7.95964         0.023755      0.005755      0.002228
      1.97294      6.60099      7.95086         0.006299      0.017170     -0.010529
      6.88961      1.56015      6.83294         0.021645      0.005255      0.034100
      4.89205     10.87089     13.13183         0.012948     -0.006031      0.022671
      6.86055      9.61889      2.11514         0.027157     -0.020335      0.038571
     -4.81519     10.63844     12.74969        -0.007798     -0.003009     -0.030393
      8.86499      2.63791      2.97663         0.010907      0.008981     -0.022716
      5.00574      5.34034      6.86377         0.017195     -0.005133      0.009225
      5.04097      3.03850      3.34103         0.022231     -0.001489      0.028193
      2.02062      8.99372     11.36398        -0.017454      0.011845     -0.018004
      0.07758     10.39386      7.84867        -0.018977     -0.001813     -0.037308
      8.78538      5.00280      6.76580        -0.016805      0.009839     -0.012807
      0.13727      2.45253     12.55159        -0.009999      0.003443     -0.030991
      2.03888      1.07196      1.55474        -0.019807      0.006163     -0.014862
      6.95192      6.41005      2.85436        -0.034203      0.016547     -0.031614
     11.39615      3.76966      2.36267        -0.031551      0.025148      0.033605
     -2.30804     11.78882     12.04291        -0.000661      0.011722      0.001808
     -2.07872      4.18054     12.20391        -0.011485     -0.008766      0.012662
     11.21570      4.18498      7.52174        -0.008782      0.008902     -0.012122
      4.43148      7.77568      7.05484         0.001761     -0.014080     -0.026467
      4.89126      0.24220      7.46842        -0.014220     -0.011524      0.019116
      4.34379      8.15174     12.38367        -0.002094      0.001408      0.006523
      4.95714      8.11457      2.70843        -0.072427     -0.098228      0.107921
      4.29176      0.38881      2.45325         0.027279      0.028948      0.029780
     -4.24590      7.76711      7.16080        -0.018292     -0.024841     -0.028185
      2.10344      3.91463     12.07063         0.033646     -0.003853     -0.014158
      2.65294      3.75702      2.36594         0.023799     -0.006199     -0.000792
      2.67966     11.67202     12.20467         0.018780     -0.000329     -0.000854
      8.99938      7.80477      2.49938         0.030095      0.008765     -0.010769
      2.07267     11.69598      7.17624         0.018911      0.028532     -0.043158
      2.52752      4.16759      7.65044         0.017428     -0.007067     -0.007497
     -4.42848      8.19360     12.33025         0.000721     -0.003953      0.000321
      9.28535      0.18274      2.64068         0.015258     -0.018311      0.009799
     -0.06429      2.84172      2.09858         0.039866      0.004761      0.027396
      0.00265     10.96493     11.75881         0.043404      0.007665      0.026966
     -2.20313      6.59324     11.73750         0.007724     -0.001073     -0.004351
      0.15177      4.91381      7.69558        -0.062186     -0.010010     -0.033308
      2.33225      9.37816      7.91790         0.004071     -0.002288      0.002353
      4.62912      2.57544      6.77566         0.002520     -0.003989     -0.025683
      7.02978      9.12732     12.63729        -0.022220     -0.002890     -0.011998
      4.49544     10.35928      1.91215         0.003324     -0.007158     -0.001905
      2.46704      1.61504     12.77966         0.006349      0.011413      0.004803
      9.19773      5.39002      2.92160         0.004099     -0.031193      0.014692
      6.82234      7.04425      7.02923         0.055069      0.005270      0.012574
      6.97888      1.00428      2.89386        -0.041402     -0.010198     -0.039424
     -2.38518      9.49825      7.73331         0.010639      0.011145     -0.003399
      2.47066      6.45735     11.73966         0.011799      0.011263      0.001848
      4.46412      5.55393      2.89009         0.066551      0.089116      0.012270
     11.29981      1.46177     12.62485         0.013903      0.002563     -0.019777
     -4.25728     10.50710      2.08380         0.002924     -0.019576      0.033654
      9.35542      2.44670      6.96118         0.013798      0.028716      0.010549
     -1.58796      2.98389      0.12206         0.011991     -0.009997     -0.036514
     -1.57206     11.00322      9.83103         0.012895      0.000506     -0.012361
     -1.47533      4.97239      9.93004         0.011385     -0.010264     -0.038479
      3.76003      7.74241      9.83006         0.017158     -0.009439     -0.014669
      5.25897      0.80780      5.07383         0.028671     -0.034515     -0.057002
      5.39807      8.64194      0.31906         0.006983     -0.028959     -0.004463
     -3.15038     11.67331      0.16620         0.018735     -0.030284     -0.034309
     10.41992      3.83219      5.02679         0.016671     -0.018242     -0.039056
      5.45178      6.93492      4.97529         0.004898     -0.012555     -0.112554
     -3.48622      8.13918      9.66625        -0.007818      0.010148     -0.013908
      1.53171      4.91558      9.76331        -0.003299     -0.000893     -0.004509
      3.28752      4.29629      4.87556        -0.005318      0.033391     -0.022101
     10.11580      0.31520     14.51232        -0.005575      0.017880      0.019533
      8.60045      9.00336     14.57952         0.007510      0.024818      0.008952
      8.53380      0.98384      4.84002        -0.019324      0.014716     -0.020749
      1.71240     11.18862      9.58294        -0.008452      0.036678      0.064630
      1.58654      3.30882     14.41967        -0.004830      0.027913      0.035243
      8.45369      6.95964      4.76642        -0.026391      0.018362      0.017258
 -----------------------------------------------------------------------------------
    total drift:                               -0.335626      0.009220      0.447332


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.67411093 eV

  energy  without entropy=    -1008.67411093  energy(sigma->0) =    -1008.67411093
 
 d Force = 0.2351170E-02[-0.178E-02, 0.649E-02]  d Energy = 0.2112876E-02 0.238E-03
 d Force =-0.5851549E+01[-0.589E+01,-0.581E+01]  d Ewald  =-0.4571232E+01-0.128E+01


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


    POTLOK:  cpu time      2.2590: real time      2.2646


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


 stress matrix after NEB project (eV)
      0.57071      0.20983      0.10938
      0.20749      0.20535     -0.15330
      0.11001     -0.15160      0.67040
  FORCES: max atom, RMS     0.162915    0.055296
  FORCE total and by dimension    0.577312    0.115381
  Stress total and by dimension    0.987394    0.670403
 Conjugate gradient step on ions:
 trial-energy change:   -0.002113  1 .order   -0.002315   -0.006839    0.002209
  (g-gl).g = 0.673E-02      g.g   = 0.797E-02  gl.gl    = 0.477E-01
 g(Force)  = 0.772E-02   g(Stress)= 0.251E-03 ortho     = 0.125E-02
 gamma     =   0.14114
 trial     =   0.83916
 opt step  =   0.61209  (harmonic =   0.63430) maximal distance =0.00511752
 next E    = -1008.674414   (d E  =  -0.00242)


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


    WAVPRE:  cpu time      0.0202: real time      0.0204
    FEWALD:  cpu time      0.0021: real time      0.0021
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45227.70 KBytes
  max/ min on nodes  :       1617.62        997.84

    ORTHCH:  cpu time      0.1721: real time      0.1725
    POTLOK:  cpu time      2.3075: real time      2.3131
    EDDIAG:  cpu time      0.5034: real time      0.5047
     LOOP+:  cpu time    163.8400: real time    164.2628


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




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


    TRIAL :  cpu time      3.1210: real time      3.1288
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1285: real time      3.1363

 eigenvalue-minimisations  :  3260
 total energy-change (2. order) : 0.6913670E-03  (-0.4302264E-01)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4034480 magnetization       0.0522891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83809125
  -Hartree energ DENC   =    -65320.49147298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56085298
  PAW double counting   =     84544.87564105   -91979.28879160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.91625680
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67341879 eV

  energy without entropy =    -1008.67341879  energy(sigma->0) =    -1008.67341879


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




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


    TRIAL :  cpu time      3.2131: real time      3.2211
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2142: real time      3.2225

 eigenvalue-minimisations  :  3430
 total energy-change (2. order) :-0.1300282E-02  (-0.1300283E-02)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4034480 magnetization       0.0522891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83809125
  -Hartree energ DENC   =    -65320.49147298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56085298
  PAW double counting   =     84544.87564105   -91979.28879160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.91755708
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67471907 eV

  energy without entropy =    -1008.67471907  energy(sigma->0) =    -1008.67471907


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




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


    TRIAL :  cpu time      3.2256: real time      3.2337
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2267: real time      3.2352

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.9842079E-04  (-0.9842020E-04)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4034480 magnetization       0.0522891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83809125
  -Hartree energ DENC   =    -65320.49147298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56085298
  PAW double counting   =     84544.87564105   -91979.28879160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.91765550
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67481749 eV

  energy without entropy =    -1008.67481749  energy(sigma->0) =    -1008.67481749


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




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


    TRIAL :  cpu time      2.4325: real time      2.4386
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4337: real time      2.4400

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.6826478E-05  (-0.6826139E-05)
 number of electron     770.9999951 magnetization      -1.0000000
 augmentation part      164.4034480 magnetization       0.0522891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83809125
  -Hartree energ DENC   =    -65320.49147298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56085298
  PAW double counting   =     84544.87564105   -91979.28879160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.91766233
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67482432 eV

  energy without entropy =    -1008.67482432  energy(sigma->0) =    -1008.67482432


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




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


    TRIAL :  cpu time      2.0059: real time      2.0109
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1538: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      2.1606: real time      2.1664

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.1053966E-05  (-0.1053136E-05)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3712802 magnetization       0.0526038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83809125
  -Hartree energ DENC   =    -65320.49147298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.56085298
  PAW double counting   =     84544.87564105   -91979.28879160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.91766338
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67482537 eV

  energy without entropy =    -1008.67482537  energy(sigma->0) =    -1008.67482537


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




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


    POTLOK:  cpu time      0.4740: real time      0.4752
    SETDIJ:  cpu time      1.8051: real time      1.8094
    TRIAL :  cpu time      1.9229: real time      1.9280
    CORREC:  cpu time      3.2249: real time      3.2331
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.5800: real time      7.5994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9487059E-03  (-0.1527423E-03)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3685937 magnetization       0.0526820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83809125
  -Hartree energ DENC   =    -65331.11340192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.17810093
  PAW double counting   =     84524.29382088   -91957.27725681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.34174830
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67387667 eV

  energy without entropy =    -1008.67387667  energy(sigma->0) =    -1008.67387667


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




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


    POTLOK:  cpu time      0.4634: real time      0.4646
    SETDIJ:  cpu time      1.8299: real time      1.8343
    TRIAL :  cpu time      1.8856: real time      1.8926
    CORREC:  cpu time      3.1993: real time      3.2073
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.5318: real time      7.5530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1610413E-03  (-0.1863754E-03)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3712218 magnetization       0.0526587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83809125
  -Hartree energ DENC   =    -65330.33608345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.14278271
  PAW double counting   =     84523.93770195   -91956.66385245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.34119502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67403771 eV

  energy without entropy =    -1008.67403771  energy(sigma->0) =    -1008.67403771


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




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


    POTLOK:  cpu time      0.4663: real time      0.4674
    SETDIJ:  cpu time      1.8455: real time      1.8499
    TRIAL :  cpu time      1.8692: real time      1.8741
    CORREC:  cpu time      3.2617: real time      3.2698
    CHARGE:  cpu time      0.1910: real time      0.1914
    --------------------------------------------
      LOOP:  cpu time      7.6345: real time      7.6540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2007540E-03  (-0.3876009E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3690337 magnetization       0.0526524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83809125
  -Hartree energ DENC   =    -65328.62222061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.02761018
  PAW double counting   =     84527.39367872   -91960.49145244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.56846287
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67423846 eV

  energy without entropy =    -1008.67423846  energy(sigma->0) =    -1008.67423846


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




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


    POTLOK:  cpu time      0.5450: real time      0.5463
    SETDIJ:  cpu time      1.8273: real time      1.8316
    TRIAL :  cpu time      1.8780: real time      1.8829
    CORREC:  cpu time      3.2857: real time      3.2946
    CHARGE:  cpu time      0.1570: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      7.6942: real time      7.7142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2155345E-04  (-0.4176619E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3644713 magnetization       0.0526615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83809125
  -Hartree energ DENC   =    -65328.23070052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.99974786
  PAW double counting   =     84528.48711715   -91961.59176225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.92527082
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67426002 eV

  energy without entropy =    -1008.67426002  energy(sigma->0) =    -1008.67426002


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




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


    POTLOK:  cpu time      0.5588: real time      0.5602
    SETDIJ:  cpu time      1.8286: real time      1.8330
    TRIAL :  cpu time      1.9056: real time      1.9106
    CORREC:  cpu time      3.2363: real time      3.2444
    CHARGE:  cpu time      0.1749: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time      7.7053: real time      7.7250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2110284E-04  (-0.2718554E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3659424 magnetization       0.0526598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83809125
  -Hartree energ DENC   =    -65327.58170690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.95833421
  PAW double counting   =     84529.76326161   -91962.76929322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.63148537
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67428112 eV

  energy without entropy =    -1008.67428112  energy(sigma->0) =    -1008.67428112


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




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


    POTLOK:  cpu time      0.5000: real time      0.5013
    SETDIJ:  cpu time      1.8192: real time      1.8235
    TRIAL :  cpu time      2.0004: real time      2.0057
    CORREC:  cpu time      3.1707: real time      3.1786
    CHARGE:  cpu time      0.1544: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.6458: real time      7.6652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2354896E-04  (-0.3046706E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3651765 magnetization       0.0526716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83809125
  -Hartree energ DENC   =    -65327.57550971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.95372518
  PAW double counting   =     84530.26380283   -91963.40758173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.49534980
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67430467 eV

  energy without entropy =    -1008.67430467  energy(sigma->0) =    -1008.67430467


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




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


    POTLOK:  cpu time      0.4701: real time      0.4713
    SETDIJ:  cpu time      1.8452: real time      1.8496
    TRIAL :  cpu time      1.9564: real time      1.9615
    CORREC:  cpu time      3.1607: real time      3.1695
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.5869: real time      7.6068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3361648E-04  (-0.1714357E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3657938 magnetization       0.0526834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83809125
  -Hartree energ DENC   =    -65327.37942531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.94539080
  PAW double counting   =     84530.11232303   -91963.17796717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.76126819
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67433829 eV

  energy without entropy =    -1008.67433829  energy(sigma->0) =    -1008.67433829


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




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


    POTLOK:  cpu time      0.4778: real time      0.4790
    SETDIJ:  cpu time      1.8052: real time      1.8095
    TRIAL :  cpu time      1.9271: real time      1.9321
    CORREC:  cpu time      3.2065: real time      3.2146
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.5767: real time      7.5962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1759769E-04  (-0.8364887E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3717203 magnetization       0.0528102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83809125
  -Hartree energ DENC   =    -65327.29685963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.93921226
  PAW double counting   =     84530.36221558   -91963.46921409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.79631857
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67435588 eV

  energy without entropy =    -1008.67435588  energy(sigma->0) =    -1008.67435588


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




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


    POTLOK:  cpu time      0.4858: real time      0.4870
    SETDIJ:  cpu time      1.8135: real time      1.8178
    TRIAL :  cpu time      2.0031: real time      2.0083
    CORREC:  cpu time      3.2302: real time      3.2383
    CHARGE:  cpu time      0.1569: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      7.6907: real time      7.7106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1199231E-03  (-0.2383077E-03)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3707548 magnetization       0.0528373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83809125
  -Hartree energ DENC   =    -65326.27826695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86828290
  PAW double counting   =     84532.86967903   -91966.34051582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.38002367
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67423596 eV

  energy without entropy =    -1008.67423596  energy(sigma->0) =    -1008.67423596


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




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


    POTLOK:  cpu time      0.4860: real time      0.4873
    SETDIJ:  cpu time      1.8214: real time      1.8264
    TRIAL :  cpu time      1.9833: real time      1.9887
    CORREC:  cpu time      3.2669: real time      3.2750
    CHARGE:  cpu time      0.1544: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.7132: real time      7.7336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2396511E-03  (-0.4578772E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3709389 magnetization       0.0528467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83809125
  -Hartree energ DENC   =    -65326.07571615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86046894
  PAW double counting   =     84532.62403062   -91965.98760584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.68226172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67447561 eV

  energy without entropy =    -1008.67447561  energy(sigma->0) =    -1008.67447561


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4850: real time      0.4862
    SETDIJ:  cpu time      1.8486: real time      1.8530
    TRIAL :  cpu time      1.9259: real time      1.9310
    CORREC:  cpu time      3.2212: real time      3.2293
    CHARGE:  cpu time      0.1540: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      7.6356: real time      7.6551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4380812E-04  (-0.2225142E-05)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3712326 magnetization       0.0528503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83809125
  -Hartree energ DENC   =    -65326.06878897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86048421
  PAW double counting   =     84532.59997733   -91965.95505254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.69774800
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67451942 eV

  energy without entropy =    -1008.67451942  energy(sigma->0) =    -1008.67451942


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4716: real time      0.4728
    SETDIJ:  cpu time      1.8279: real time      1.8323
    TRIAL :  cpu time      1.9124: real time      1.9175
    CORREC:  cpu time      3.2445: real time      3.2526
    EDDIAG:  cpu time      0.5258: real time      0.5271
    CHARGE:  cpu time      0.1697: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time      8.1531: real time      8.1739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1618610E-06  (-0.5415717E-06)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3713870 magnetization       0.0528523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83809125
  -Hartree energ DENC   =    -65326.10702312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86214702
  PAW double counting   =     84532.63659661   -91966.00781132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.64503701
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67451926 eV

  energy without entropy =    -1008.67451926  energy(sigma->0) =    -1008.67451926


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


  average scaling for gradient   0.4972


 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 -85.8249       2 -53.8247       3 -54.2198       4 -54.2059       5 -53.9878
       6 -51.6953       7 -52.2375       8 -51.9574       9 -51.7218      10-106.0174
      11-105.8708      12-105.4447      13-105.8797      14-105.5177      15-105.9920
      16-104.7694      17-105.6371      18-105.3762      19-105.7528      20-105.6799
      21-105.3647      22-104.7721      23-105.7749      24 -84.9091      25 -85.5222
      26 -85.2124      27 -86.1092      28 -85.4385      29 -85.2381      30 -85.0555
      31 -85.2337      32 -86.0624      33 -85.5358      34 -84.8894      35 -85.2244
      36 -85.0343      37 -85.4251      38-125.3175      39-125.5256      40-126.2429
      41-123.5175      42-125.3983      43-126.8908      44-125.2679      45-125.5737
      46-125.3017      47-125.5489      48-125.4179      49-124.1955      50-123.9629
      51-126.8620      52-123.5372      53-125.5710      54-125.2746      55-126.2462
      56-125.0713      57-125.5978      58-125.3668      59-123.4563      60-125.3227
      61-126.7889      62-123.8124      63-126.3495      64-125.3930      65-123.4373
      66-126.2561      67-124.0606      68-125.3340      69-125.3894      70-126.7707
      71-125.3868      72-125.0542      73-125.6042      74-125.1074      75-125.5463
      76-125.3372      77-125.0533      78-125.9215      79-125.9849      80-125.0583
      81-125.6408      82-125.6436      83-125.3307      84-125.0381      85-125.5846
      86-125.0942      87-125.0329      88-125.3698      89-125.2884      90-125.3186
      91-125.1221      92-125.2952      93-126.6178      94-125.1752      95-123.8167
      96-125.9688      97-125.4581      98-125.3595      99-123.7207     100-126.3642
     101-123.6770     102-126.2814     103-124.2182     104-125.3333     105-125.2725
     106-126.6423     107-125.9300     108-125.4611     109-125.1936
 
 
 
 E-fermi :   1.1456     XC(G=0):  -6.4960     alpha+bet : -5.9049

 Fermi energy:         1.1455949241

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1678      1.00000
      2    -140.1534      1.00000
      3    -139.9378      1.00000
      4    -139.7727      1.00000
      5    -138.1746      1.00000
      6    -137.8936      1.00000
      7    -137.6563      1.00000
      8    -137.6279      1.00000
      9    -113.1332      1.00000
     10    -106.8408      1.00000
     11    -106.8163      1.00000
     12    -106.7030      1.00000
     13    -106.6947      1.00000
     14    -106.6000      1.00000
     15    -106.5769      1.00000
     16    -106.5035      1.00000
     17    -106.4605      1.00000
     18    -106.3408      1.00000
     19    -106.2672      1.00000
     20    -106.1988      1.00000
     21    -106.1876      1.00000
     22    -105.5962      1.00000
     23    -105.5926      1.00000
     24     -94.4174      1.00000
     25     -94.4030      1.00000
     26     -94.3998      1.00000
     27     -94.3861      1.00000
     28     -94.3357      1.00000
     29     -94.3215      1.00000
     30     -94.1794      1.00000
     31     -94.1690      1.00000
     32     -94.1216      1.00000
     33     -94.0126      1.00000
     34     -94.0022      1.00000
     35     -93.9524      1.00000
     36     -92.4217      1.00000
     37     -92.3790      1.00000
     38     -92.3668      1.00000
     39     -92.1400      1.00000
     40     -92.1002      1.00000
     41     -92.0854      1.00000
     42     -91.9150      1.00000
     43     -91.8879      1.00000
     44     -91.8535      1.00000
     45     -91.8428      1.00000
     46     -91.8258      1.00000
     47     -91.8155      1.00000
     48     -69.0591      1.00000
     49     -69.0483      1.00000
     50     -69.0177      1.00000
     51     -66.5810      1.00000
     52     -66.5692      1.00000
     53     -66.5604      1.00000
     54     -66.5554      1.00000
     55     -66.5443      1.00000
     56     -66.5362      1.00000
     57     -66.4453      1.00000
     58     -66.4363      1.00000
     59     -66.4342      1.00000
     60     -66.4258      1.00000
     61     -66.4167      1.00000
     62     -66.4084      1.00000
     63     -66.3520      1.00000
     64     -66.3350      1.00000
     65     -66.3315      1.00000
     66     -66.3066      1.00000
     67     -66.2978      1.00000
     68     -66.2775      1.00000
     69     -66.2600      1.00000
     70     -66.2333      1.00000
     71     -66.2131      1.00000
     72     -66.2027      1.00000
     73     -66.2007      1.00000
     74     -66.1545      1.00000
     75     -66.0977      1.00000
     76     -66.0774      1.00000
     77     -66.0344      1.00000
     78     -66.0229      1.00000
     79     -66.0068      1.00000
     80     -65.9603      1.00000
     81     -65.9544      1.00000
     82     -65.9435      1.00000
     83     -65.9333      1.00000
     84     -65.9210      1.00000
     85     -65.8958      1.00000
     86     -65.8850      1.00000
     87     -65.3658      1.00000
     88     -65.3639      1.00000
     89     -65.3288      1.00000
     90     -65.3226      1.00000
     91     -65.2782      1.00000
     92     -65.2762      1.00000
     93     -25.6830      1.00000
     94     -25.3719      1.00000
     95     -24.9784      1.00000
     96     -24.9609      1.00000
     97     -24.9436      1.00000
     98     -24.8906      1.00000
     99     -24.6733      1.00000
    100     -24.6448      1.00000
    101     -24.5372      1.00000
    102     -24.5067      1.00000
    103     -24.3481      1.00000
    104     -24.3111      1.00000
    105     -24.2027      1.00000
    106     -24.1692      1.00000
    107     -23.9332      1.00000
    108     -23.3507      1.00000
    109     -23.3221      1.00000
    110     -23.1794      1.00000
    111     -23.1254      1.00000
    112     -22.9477      1.00000
    113     -22.8934      1.00000
    114     -22.8543      1.00000
    115     -22.6862      1.00000
    116     -22.6492      1.00000
    117     -22.6022      1.00000
    118     -22.5580      1.00000
    119     -22.4966      1.00000
    120     -22.4655      1.00000
    121     -22.3802      1.00000
    122     -22.3343      1.00000
    123     -22.2631      1.00000
    124     -22.2549      1.00000
    125     -22.2465      1.00000
    126     -22.2153      1.00000
    127     -22.2014      1.00000
    128     -22.1707      1.00000
    129     -22.1482      1.00000
    130     -22.0503      1.00000
    131     -22.0292      1.00000
    132     -21.9998      1.00000
    133     -21.9825      1.00000
    134     -21.9813      1.00000
    135     -21.9758      1.00000
    136     -21.9539      1.00000
    137     -21.9434      1.00000
    138     -21.9153      1.00000
    139     -21.9070      1.00000
    140     -21.8890      1.00000
    141     -21.8793      1.00000
    142     -21.8641      1.00000
    143     -21.8399      1.00000
    144     -21.8104      1.00000
    145     -21.8022      1.00000
    146     -21.7656      1.00000
    147     -21.7522      1.00000
    148     -21.7431      1.00000
    149     -21.7265      1.00000
    150     -21.6964      1.00000
    151     -21.6800      1.00000
    152     -21.6515      1.00000
    153     -20.9932      1.00000
    154     -20.7333      1.00000
    155     -20.5596      1.00000
    156     -20.4528      1.00000
    157     -20.3054      1.00000
    158     -20.2578      1.00000
    159     -20.0306      1.00000
    160     -19.9934      1.00000
    161     -19.8249      1.00000
    162     -19.7502      1.00000
    163     -19.7206      1.00000
    164     -19.5435      1.00000
    165     -14.1251      1.00000
    166     -13.3599      1.00000
    167     -13.2707      1.00000
    168     -13.1988      1.00000
    169     -13.0322      1.00000
    170     -12.6026      1.00000
    171     -12.2096      1.00000
    172     -12.1507      1.00000
    173     -12.0972      1.00000
    174     -12.0639      1.00000
    175     -11.8305      1.00000
    176     -11.7952      1.00000
    177     -11.7784      1.00000
    178     -11.5225      1.00000
    179     -11.3909      1.00000
    180     -10.8443      1.00000
    181     -10.7875      1.00000
    182     -10.7647      1.00000
    183     -10.7019      1.00000
    184     -10.4506      1.00000
    185     -10.2882      1.00000
    186     -10.2507      1.00000
    187     -10.1818      1.00000
    188     -10.1540      1.00000
    189     -10.0351      1.00000
    190     -10.0013      1.00000
    191      -9.9240      1.00000
    192      -9.8820      1.00000
    193      -9.7918      1.00000
    194      -9.7655      1.00000
    195      -9.7125      1.00000
    196      -9.5704      1.00000
    197      -9.5310      1.00000
    198      -9.5087      1.00000
    199      -9.3803      1.00000
    200      -9.3577      1.00000
    201      -9.2788      1.00000
    202      -9.2551      1.00000
    203      -9.1366      1.00000
    204      -9.1314      1.00000
    205      -9.0540      1.00000
    206      -9.0364      1.00000
    207      -8.9870      1.00000
    208      -8.9104      1.00000
    209      -8.9032      1.00000
    210      -8.8750      1.00000
    211      -8.8471      1.00000
    212      -8.8345      1.00000
    213      -8.7861      1.00000
    214      -8.7594      1.00000
    215      -8.7217      1.00000
    216      -8.6592      1.00000
    217      -8.5909      1.00000
    218      -8.5246      1.00000
    219      -8.4983      1.00000
    220      -8.4450      1.00000
    221      -8.4303      1.00000
    222      -8.3934      1.00000
    223      -8.2859      1.00000
    224      -8.2285      1.00000
    225      -7.9632      1.00000
    226      -7.7633      1.00000
    227      -7.6094      1.00000
    228      -7.5369      1.00000
    229      -7.4333      1.00000
    230      -7.3854      1.00000
    231      -7.3410      1.00000
    232      -7.2376      1.00000
    233      -7.1599      1.00000
    234      -7.1406      1.00000
    235      -7.0359      1.00000
    236      -7.0130      1.00000
    237      -6.9848      1.00000
    238      -6.9181      1.00000
    239      -6.8506      1.00000
    240      -6.8147      1.00000
    241      -6.7119      1.00000
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    249      -6.5089      1.00000
    250      -6.4883      1.00000
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    252      -6.4664      1.00000
    253      -6.4084      1.00000
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    255      -6.3772      1.00000
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    260      -6.2573      1.00000
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    266      -5.9703      1.00000
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    288      -5.3306      1.00000
    289      -5.2822      1.00000
    290      -5.2691      1.00000
    291      -5.2475      1.00000
    292      -5.2258      1.00000
    293      -5.1944      1.00000
    294      -5.1865      1.00000
    295      -5.1589      1.00000
    296      -5.1441      1.00000
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    298      -5.1115      1.00000
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    300      -5.1011      1.00000
    301      -5.0642      1.00000
    302      -5.0449      1.00000
    303      -5.0301      1.00000
    304      -5.0228      1.00000
    305      -4.9921      1.00000
    306      -4.9632      1.00000
    307      -4.9487      1.00000
    308      -4.9226      1.00000
    309      -4.8725      1.00000
    310      -4.8628      1.00000
    311      -4.8401      1.00000
    312      -4.7781      1.00000
    313      -4.6969      1.00000
    314      -4.6759      1.00000
    315      -4.6562      1.00000
    316      -4.5969      1.00000
    317      -4.5772      1.00000
    318      -4.5427      1.00000
    319      -4.5165      1.00000
    320      -4.4790      1.00000
    321      -4.4744      1.00000
    322      -4.4311      1.00000
    323      -4.3653      1.00000
    324      -4.3467      1.00000
    325      -4.3101      1.00000
    326      -4.2818      1.00000
    327      -4.2700      1.00000
    328      -4.2290      1.00000
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    336      -4.0472      1.00000
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    340      -3.9851      1.00000
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    365      -3.3375      1.00000
    366      -3.2873      1.00000
    367      -3.2496      1.00000
    368      -3.2111      1.00000
    369      -3.1409      1.00000
    370      -3.0566      1.00000
    371      -2.9197      1.00000
    372      -2.8587      1.00000
    373      -2.8443      1.00000
    374      -2.7832      1.00000
    375      -2.6724      1.00000
    376      -2.6182      1.00000
    377      -2.5933      1.00000
    378      -2.5293      1.00000
    379      -2.2036      1.00000
    380      -2.1295      1.00000
    381       0.3226      1.00000
    382       0.3688      1.00000
    383       0.3755      1.00000
    384       0.4201      1.00000
    385       0.4861      1.00000
    386       2.0901      0.00000
    387       3.3807      0.00000
    388       4.0384      0.00000
    389       4.1351      0.00000
    390       4.5299      0.00000
    391       4.6315      0.00000
    392       4.7096      0.00000
    393       4.7735      0.00000
    394       4.8744      0.00000
    395       5.0530      0.00000
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    411       6.1447      0.00000
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    414       6.3370      0.00000
    415       6.3733      0.00000
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    417       6.4808      0.00000
    418       6.5040      0.00000
    419       6.5453      0.00000
    420       6.5708      0.00000
    421       6.5722      0.00000
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    520       9.4378      0.00000
 Fermi energy:         1.1455949241

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1678      1.00000
      2    -140.1534      1.00000
      3    -139.9378      1.00000
      4    -139.7725      1.00000
      5    -138.1746      1.00000
      6    -137.8936      1.00000
      7    -137.6563      1.00000
      8    -137.6279      1.00000
      9    -113.0788      1.00000
     10    -106.8408      1.00000
     11    -106.8163      1.00000
     12    -106.7030      1.00000
     13    -106.6947      1.00000
     14    -106.6002      1.00000
     15    -106.5769      1.00000
     16    -106.5035      1.00000
     17    -106.4605      1.00000
     18    -106.3408      1.00000
     19    -106.2672      1.00000
     20    -106.1988      1.00000
     21    -106.1876      1.00000
     22    -105.5962      1.00000
     23    -105.5926      1.00000
     24     -94.4174      1.00000
     25     -94.4030      1.00000
     26     -94.3998      1.00000
     27     -94.3861      1.00000
     28     -94.3357      1.00000
     29     -94.3215      1.00000
     30     -94.1792      1.00000
     31     -94.1687      1.00000
     32     -94.1211      1.00000
     33     -94.0127      1.00000
     34     -94.0022      1.00000
     35     -93.9524      1.00000
     36     -92.4213      1.00000
     37     -92.3786      1.00000
     38     -92.3666      1.00000
     39     -92.1400      1.00000
     40     -92.1002      1.00000
     41     -92.0854      1.00000
     42     -91.9150      1.00000
     43     -91.8880      1.00000
     44     -91.8535      1.00000
     45     -91.8427      1.00000
     46     -91.8258      1.00000
     47     -91.8155      1.00000
     48     -69.0597      1.00000
     49     -68.9939      1.00000
     50     -68.9692      1.00000
     51     -66.5810      1.00000
     52     -66.5692      1.00000
     53     -66.5604      1.00000
     54     -66.5554      1.00000
     55     -66.5443      1.00000
     56     -66.5362      1.00000
     57     -66.4454      1.00000
     58     -66.4363      1.00000
     59     -66.4342      1.00000
     60     -66.4258      1.00000
     61     -66.4168      1.00000
     62     -66.4084      1.00000
     63     -66.3521      1.00000
     64     -66.3352      1.00000
     65     -66.3316      1.00000
     66     -66.3067      1.00000
     67     -66.2981      1.00000
     68     -66.2776      1.00000
     69     -66.2600      1.00000
     70     -66.2333      1.00000
     71     -66.2131      1.00000
     72     -66.2027      1.00000
     73     -66.2007      1.00000
     74     -66.1544      1.00000
     75     -66.0977      1.00000
     76     -66.0774      1.00000
     77     -66.0344      1.00000
     78     -66.0229      1.00000
     79     -66.0068      1.00000
     80     -65.9603      1.00000
     81     -65.9544      1.00000
     82     -65.9435      1.00000
     83     -65.9333      1.00000
     84     -65.9210      1.00000
     85     -65.8958      1.00000
     86     -65.8850      1.00000
     87     -65.3658      1.00000
     88     -65.3639      1.00000
     89     -65.3288      1.00000
     90     -65.3226      1.00000
     91     -65.2782      1.00000
     92     -65.2762      1.00000
     93     -25.6831      1.00000
     94     -25.3720      1.00000
     95     -24.9811      1.00000
     96     -24.9618      1.00000
     97     -24.9440      1.00000
     98     -24.8907      1.00000
     99     -24.6760      1.00000
    100     -24.6455      1.00000
    101     -24.5386      1.00000
    102     -24.5081      1.00000
    103     -24.3482      1.00000
    104     -24.3111      1.00000
    105     -24.2027      1.00000
    106     -24.1692      1.00000
    107     -23.9332      1.00000
    108     -23.3509      1.00000
    109     -23.3221      1.00000
    110     -23.1866      1.00000
    111     -23.1257      1.00000
    112     -22.9480      1.00000
    113     -22.8934      1.00000
    114     -22.8544      1.00000
    115     -22.6870      1.00000
    116     -22.6503      1.00000
    117     -22.6075      1.00000
    118     -22.5584      1.00000
    119     -22.4996      1.00000
    120     -22.4667      1.00000
    121     -22.3807      1.00000
    122     -22.3344      1.00000
    123     -22.2646      1.00000
    124     -22.2556      1.00000
    125     -22.2490      1.00000
    126     -22.2271      1.00000
    127     -22.2153      1.00000
    128     -22.1710      1.00000
    129     -22.1498      1.00000
    130     -22.0534      1.00000
    131     -22.0294      1.00000
    132     -22.0000      1.00000
    133     -21.9830      1.00000
    134     -21.9814      1.00000
    135     -21.9761      1.00000
    136     -21.9544      1.00000
    137     -21.9436      1.00000
    138     -21.9155      1.00000
    139     -21.9072      1.00000
    140     -21.8892      1.00000
    141     -21.8816      1.00000
    142     -21.8643      1.00000
    143     -21.8401      1.00000
    144     -21.8105      1.00000
    145     -21.8030      1.00000
    146     -21.7665      1.00000
    147     -21.7523      1.00000
    148     -21.7431      1.00000
    149     -21.7266      1.00000
    150     -21.6964      1.00000
    151     -21.6800      1.00000
    152     -21.6515      1.00000
    153     -21.0138      1.00000
    154     -20.7333      1.00000
    155     -20.5596      1.00000
    156     -20.4528      1.00000
    157     -20.3267      1.00000
    158     -20.2659      1.00000
    159     -20.0306      1.00000
    160     -19.9935      1.00000
    161     -19.8249      1.00000
    162     -19.7503      1.00000
    163     -19.7206      1.00000
    164     -19.5435      1.00000
    165     -14.1253      1.00000
    166     -13.3644      1.00000
    167     -13.2708      1.00000
    168     -13.1994      1.00000
    169     -13.0325      1.00000
    170     -12.6032      1.00000
    171     -12.2117      1.00000
    172     -12.1522      1.00000
    173     -12.0983      1.00000
    174     -12.0652      1.00000
    175     -11.8308      1.00000
    176     -11.7958      1.00000
    177     -11.7787      1.00000
    178     -11.5226      1.00000
    179     -11.3911      1.00000
    180     -10.8444      1.00000
    181     -10.7886      1.00000
    182     -10.7667      1.00000
    183     -10.7025      1.00000
    184     -10.4512      1.00000
    185     -10.2900      1.00000
    186     -10.2518      1.00000
    187     -10.1830      1.00000
    188     -10.1553      1.00000
    189     -10.0355      1.00000
    190     -10.0020      1.00000
    191      -9.9262      1.00000
    192      -9.8833      1.00000
    193      -9.7924      1.00000
    194      -9.7663      1.00000
    195      -9.7160      1.00000
    196      -9.5712      1.00000
    197      -9.5326      1.00000
    198      -9.5100      1.00000
    199      -9.3819      1.00000
    200      -9.3580      1.00000
    201      -9.2796      1.00000
    202      -9.2559      1.00000
    203      -9.1372      1.00000
    204      -9.1322      1.00000
    205      -9.0549      1.00000
    206      -9.0369      1.00000
    207      -8.9878      1.00000
    208      -8.9109      1.00000
    209      -8.9040      1.00000
    210      -8.8753      1.00000
    211      -8.8473      1.00000
    212      -8.8349      1.00000
    213      -8.7863      1.00000
    214      -8.7611      1.00000
    215      -8.7220      1.00000
    216      -8.6594      1.00000
    217      -8.5913      1.00000
    218      -8.5251      1.00000
    219      -8.4987      1.00000
    220      -8.4460      1.00000
    221      -8.4306      1.00000
    222      -8.3946      1.00000
    223      -8.2866      1.00000
    224      -8.2287      1.00000
    225      -7.9636      1.00000
    226      -7.7738      1.00000
    227      -7.6096      1.00000
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    231      -7.3417      1.00000
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    238      -6.9256      1.00000
    239      -6.8511      1.00000
    240      -6.8148      1.00000
    241      -6.7140      1.00000
    242      -6.6876      1.00000
    243      -6.6395      1.00000
    244      -6.6035      1.00000
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    256      -6.3679      1.00000
    257      -6.3570      1.00000
    258      -6.3181      1.00000
    259      -6.2987      1.00000
    260      -6.2577      1.00000
    261      -6.2185      1.00000
    262      -6.1610      1.00000
    263      -6.1400      1.00000
    264      -6.1341      1.00000
    265      -6.0839      1.00000
    266      -5.9711      1.00000
    267      -5.9409      1.00000
    268      -5.9114      1.00000
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    271      -5.8507      1.00000
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    280      -5.5002      1.00000
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    300      -5.1021      1.00000
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    456       7.5392      0.00000
    457       7.5607      0.00000
    458       7.6221      0.00000
    459       7.6683      0.00000
    460       7.6945      0.00000
    461       7.6964      0.00000
    462       7.7101      0.00000
    463       7.7263      0.00000
    464       7.7636      0.00000
    465       7.8091      0.00000
    466       7.8188      0.00000
    467       7.8311      0.00000
    468       7.8712      0.00000
    469       7.8899      0.00000
    470       7.9231      0.00000
    471       7.9390      0.00000
    472       7.9713      0.00000
    473       8.0000      0.00000
    474       8.0489      0.00000
    475       8.0618      0.00000
    476       8.0870      0.00000
    477       8.1034      0.00000
    478       8.1170      0.00000
    479       8.1471      0.00000
    480       8.1870      0.00000
    481       8.2335      0.00000
    482       8.2457      0.00000
    483       8.2904      0.00000
    484       8.3068      0.00000
    485       8.3404      0.00000
    486       8.3577      0.00000
    487       8.4078      0.00000
    488       8.4325      0.00000
    489       8.4630      0.00000
    490       8.5135      0.00000
    491       8.5432      0.00000
    492       8.5534      0.00000
    493       8.6113      0.00000
    494       8.6498      0.00000
    495       8.6609      0.00000
    496       8.7080      0.00000
    497       8.7419      0.00000
    498       8.7617      0.00000
    499       8.7823      0.00000
    500       8.8177      0.00000
    501       8.8442      0.00000
    502       8.8708      0.00000
    503       8.9141      0.00000
    504       8.9202      0.00000
    505       8.9295      0.00000
    506       8.9572      0.00000
    507       8.9827      0.00000
    508       9.0049      0.00000
    509       9.0543      0.00000
    510       9.1266      0.00000
    511       9.1852      0.00000
    512       9.1920      0.00000
    513       9.2084      0.00000
    514       9.2427      0.00000
    515       9.2814      0.00000
    516       9.3130      0.00000
    517       9.3315      0.00000
    518       9.3560      0.00000
    519       9.3772      0.00000
    520       9.4257      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
-80.012  15.865 -16.240   0.028   0.012  -0.043   0.024   0.010
 15.865   3.761  -6.477  -0.005  -0.002   0.006  -0.004  -0.002
-16.240  -6.477  15.953  -0.009  -0.001   0.002  -0.005  -0.000
  0.028  -0.005  -0.009 -72.668  -0.010  -0.001 -63.370  -0.009
  0.012  -0.002  -0.001  -0.010 -72.657  -0.003  -0.009 -63.365
 -0.043   0.006   0.002  -0.001  -0.003 -72.679  -0.004  -0.004
  0.024  -0.004  -0.005 -63.370  -0.009  -0.004 -55.311  -0.008
  0.010  -0.002  -0.000  -0.009 -63.365  -0.004  -0.008 -55.308
 -0.036   0.004  -0.001  -0.004  -0.004 -63.382  -0.006  -0.005
  0.016  -0.000   0.016   8.887   0.004   0.036   5.277   0.005
  0.008  -0.000   0.003   0.004   8.930   0.017   0.005   5.323
 -0.016   0.006  -0.024   0.036   0.017   8.911   0.039   0.018
 -0.002  -0.019   0.023  -0.036   0.001   0.030  -0.032   0.001
 -0.010  -0.002   0.005   0.017   0.031   0.001   0.016   0.028
  0.010  -0.009   0.010  -0.019   0.012   0.023  -0.017   0.011
 -0.003  -0.009   0.012   0.001  -0.035   0.009   0.001  -0.032
 -0.006  -0.006   0.009  -0.033  -0.004  -0.040  -0.031  -0.004
 -0.026   0.008   0.034   0.025  -0.000  -0.024   0.021  -0.000
  0.004   0.001   0.004  -0.010  -0.022  -0.000  -0.009  -0.019
 -0.020   0.004   0.015   0.013  -0.010  -0.015   0.012  -0.008
 -0.010   0.004   0.015  -0.000   0.025  -0.009  -0.000   0.020
 -0.004   0.003   0.009   0.021   0.000   0.026   0.019   0.001
  0.054   0.025  -0.015  -0.002  -0.000   0.003   0.000  -0.000
  0.004   0.005  -0.003  -0.001   0.000  -0.000  -0.003  -0.001
  0.028   0.009  -0.005   0.000   0.003   0.001   0.001   0.003
  0.025   0.011  -0.006  -0.000  -0.003   0.004  -0.000  -0.001
  0.016   0.009  -0.006   0.003   0.002  -0.002   0.005   0.004
 -0.002  -0.001   0.004  -0.004   0.001  -0.012  -0.003   0.001
  0.001   0.000  -0.001  -0.006  -0.010  -0.002  -0.005  -0.008
 -0.000   0.000   0.001  -0.006  -0.004   0.004  -0.004  -0.003
 -0.000   0.000   0.001   0.002  -0.004   0.005   0.002  -0.003
  0.001  -0.000  -0.002   0.004  -0.006  -0.002   0.003  -0.005
 -0.003  -0.001   0.007   0.004  -0.004  -0.005   0.003  -0.003
 -0.001  -0.001  -0.000   0.015   0.000  -0.007   0.012   0.000
  0.004   0.003   0.001   0.008  -0.003   0.019   0.009  -0.002
 -0.001  -0.001  -0.001   0.011   0.015   0.005   0.012   0.018
  0.001   0.000  -0.000   0.008   0.011  -0.009   0.010   0.011
  0.001   0.001  -0.000  -0.005   0.003  -0.009  -0.005   0.005
 -0.002  -0.001  -0.000  -0.009   0.013  -0.000  -0.010   0.013
  0.007   0.005   0.003  -0.011   0.008   0.010  -0.010   0.009
  0.002   0.001   0.001  -0.029  -0.000   0.016  -0.032  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.062  15.867 -16.207   0.036   0.013  -0.048   0.033   0.012
 15.867   3.732  -6.570  -0.009  -0.003   0.009  -0.009  -0.003
-16.207  -6.570  15.455   0.013   0.003  -0.012   0.004   0.001
  0.036  -0.009   0.013 -72.615  -0.024  -0.035 -63.323  -0.020
  0.013  -0.003   0.003  -0.024 -72.635  -0.029  -0.020 -63.339
 -0.048   0.009  -0.012  -0.035  -0.029 -72.654  -0.029  -0.025
  0.033  -0.009   0.004 -63.323  -0.020  -0.029 -55.274  -0.017
  0.012  -0.003   0.001  -0.020 -63.339  -0.025  -0.017 -55.286
 -0.042   0.008  -0.007  -0.029  -0.025 -63.355  -0.024  -0.021
  0.040   0.005  -0.038   9.008  -0.012  -0.020   5.373  -0.010
  0.012   0.001  -0.008  -0.012   8.993  -0.016  -0.010   5.362
 -0.033   0.001   0.006  -0.020  -0.016   8.989  -0.015  -0.013
 -0.038   0.008  -0.026  -0.039   0.000   0.033  -0.034   0.000
 -0.025   0.005  -0.008   0.015   0.035   0.000   0.014   0.029
 -0.000   0.001  -0.009  -0.020   0.013   0.024  -0.017   0.011
 -0.032   0.007  -0.016   0.000  -0.039   0.011   0.000  -0.034
 -0.021   0.004  -0.009  -0.036  -0.002  -0.040  -0.032  -0.002
  0.028  -0.010   0.025   0.032   0.001  -0.031   0.028   0.000
  0.023  -0.004   0.004  -0.008  -0.030   0.001  -0.008  -0.028
 -0.001  -0.003   0.009   0.017  -0.011  -0.017   0.016  -0.010
  0.026  -0.007   0.013   0.001   0.032  -0.013   0.000   0.028
  0.017  -0.004   0.005   0.029  -0.003   0.029   0.027  -0.002
 -0.022   0.012  -0.010  -0.023  -0.001   0.029  -0.019  -0.001
 -0.019   0.002  -0.005  -0.000   0.026  -0.001  -0.002   0.023
  0.001   0.004  -0.001  -0.015   0.009   0.010  -0.013   0.008
 -0.022   0.006  -0.008  -0.001  -0.023   0.013  -0.001  -0.019
 -0.013   0.004  -0.005  -0.022   0.007  -0.017  -0.019   0.007
 -0.002  -0.000   0.004  -0.002  -0.001  -0.001  -0.002  -0.001
  0.001   0.000  -0.002  -0.001  -0.002  -0.002  -0.001  -0.001
  0.000  -0.000  -0.001   0.000  -0.002  -0.000   0.001  -0.001
 -0.000  -0.000   0.000   0.001   0.001   0.001   0.001   0.001
  0.001   0.000  -0.002  -0.000  -0.001   0.001  -0.000  -0.001
 -0.004  -0.001   0.009   0.000  -0.001  -0.001   0.000  -0.001
 -0.001  -0.000   0.004   0.002   0.000  -0.000   0.001   0.000
  0.004   0.003  -0.000   0.012   0.002   0.013   0.010   0.002
 -0.001  -0.001  -0.001   0.009   0.012   0.011   0.008   0.012
  0.000   0.000  -0.001  -0.001   0.010  -0.001  -0.001   0.009
  0.001   0.000  -0.001  -0.006  -0.003  -0.006  -0.005  -0.003
 -0.002  -0.001   0.001  -0.001   0.012  -0.003  -0.001   0.010
  0.007   0.006  -0.001  -0.005   0.008   0.009  -0.004   0.007
  0.002   0.002   0.000  -0.009  -0.000   0.004  -0.009  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.021  -0.001  -0.141  -0.035   0.053   0.150   0.037  -0.056  -0.004  -0.001   0.002   0.089   0.019   0.030   0.043
  0.005  -0.001   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
  0.001  -0.141   0.001   2.092   0.003  -0.075  -0.121  -0.003   0.080   0.004   0.000  -0.002  -0.013   0.044   0.005   0.004
  0.000  -0.035   0.000   0.003   2.005  -0.032  -0.003  -0.028   0.035   0.000   0.002  -0.001   0.004  -0.011  -0.008  -0.009
 -0.001   0.053  -0.001  -0.075  -0.032   2.073   0.080   0.035  -0.102  -0.002  -0.001   0.003  -0.037   0.011   0.024  -0.035
 -0.001   0.150  -0.001  -0.121  -0.003   0.080   0.158   0.003  -0.086  -0.004  -0.000   0.002   0.015  -0.048  -0.006  -0.004
 -0.000   0.037  -0.000  -0.003  -0.028   0.035   0.003   0.058  -0.037  -0.000  -0.001   0.001  -0.004   0.011   0.008   0.011
  0.001  -0.056   0.001   0.080   0.035  -0.102  -0.086  -0.037   0.138   0.002   0.001  -0.003   0.039  -0.012  -0.026   0.038
  0.000  -0.004   0.000   0.004   0.000  -0.002  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.001   0.002  -0.000   0.000
  0.000  -0.001   0.000   0.000   0.002  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001
 -0.000   0.002  -0.000  -0.002  -0.001   0.003   0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.001  -0.001
  0.000   0.089   0.000  -0.013   0.004  -0.037   0.015  -0.004   0.039  -0.001   0.000  -0.001   1.993  -0.000  -0.002  -0.004
  0.000   0.019  -0.000   0.044  -0.011   0.011  -0.048   0.011  -0.012   0.002   0.000   0.000  -0.000   2.003   0.001  -0.002
 -0.000   0.030  -0.000   0.005  -0.008   0.024  -0.006   0.008  -0.026  -0.000  -0.000   0.001  -0.002   0.001   1.996  -0.003
  0.000   0.043   0.000   0.004  -0.009  -0.035  -0.004   0.011   0.038   0.000  -0.001  -0.001  -0.004  -0.002  -0.003   2.002
  0.000   0.033  -0.000  -0.019  -0.044  -0.048   0.021   0.048   0.053  -0.001  -0.001  -0.002  -0.010   0.006   0.001  -0.005
  0.000  -0.002  -0.000  -0.007  -0.001   0.006   0.008   0.001  -0.007  -0.000  -0.000   0.000  -0.004  -0.001  -0.000  -0.001
 -0.000   0.001   0.000  -0.002   0.003  -0.001   0.002  -0.004   0.001  -0.000   0.000  -0.000  -0.001  -0.006  -0.001   0.001
  0.000  -0.002  -0.000  -0.003  -0.000   0.004   0.004   0.000  -0.004  -0.000  -0.000   0.000  -0.000  -0.001  -0.004   0.000
 -0.000  -0.000  -0.000  -0.001  -0.004   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.005
  0.000   0.001   0.000  -0.003   0.003  -0.004   0.004  -0.003   0.004  -0.000   0.000  -0.000   0.002  -0.003  -0.001   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  -0.001   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  -0.001  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   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   0.001  -0.000   0.000  -0.001   0.003   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.005   0.001  -0.001  -0.001
 -0.000  -0.000   0.000   0.001   0.003  -0.002  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.001   0.003  -0.000  -0.001
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.001  -0.003  -0.000
  0.000   0.001   0.000   0.000   0.002  -0.001   0.000  -0.002   0.001  -0.000   0.000  -0.000   0.000   0.002  -0.001  -0.003
 -0.000  -0.001  -0.000  -0.001   0.000   0.002   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.004  -0.000
  0.001   0.001  -0.000  -0.002   0.000   0.002   0.002   0.000  -0.002  -0.000  -0.000   0.000  -0.001   0.003  -0.000   0.004
  0.000   0.001  -0.000  -0.004   0.001   0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.004  -0.001  -0.001   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   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
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   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  -0.001  -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  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.914   0.001   0.198   0.041  -0.124  -0.216  -0.045   0.135   0.006   0.001  -0.004   0.100   0.023   0.042   0.052
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.198  -0.000  -0.040  -0.007   0.024   0.049   0.007  -0.029  -0.001  -0.000   0.000  -0.031  -0.003  -0.023  -0.004
 -0.000   0.041  -0.000  -0.007  -0.004   0.006   0.007   0.006  -0.008  -0.000   0.000   0.000  -0.001   0.040   0.009  -0.030
 -0.000  -0.124   0.000   0.024   0.006  -0.019  -0.029  -0.008   0.024   0.000   0.000  -0.000   0.039   0.001   0.011   0.016
  0.000  -0.216   0.000   0.049   0.007  -0.029  -0.059  -0.007   0.035   0.002   0.000  -0.001   0.034   0.003   0.025   0.004
  0.000  -0.045   0.000   0.007   0.006  -0.008  -0.007  -0.009   0.010   0.000   0.000  -0.000   0.001  -0.044  -0.010   0.033
 -0.000   0.135  -0.000  -0.029  -0.008   0.024   0.035   0.010  -0.029  -0.001  -0.000   0.001  -0.043  -0.001  -0.012  -0.018
  0.000   0.006  -0.000  -0.001  -0.000   0.000   0.002   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   0.002   0.000  -0.001
 -0.000  -0.004   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000   0.002   0.000   0.000   0.001
  0.000   0.100  -0.001  -0.031  -0.001   0.039   0.034   0.001  -0.043  -0.001  -0.000   0.002  -0.003  -0.002  -0.004  -0.005
  0.000   0.023  -0.000  -0.003   0.040   0.001   0.003  -0.044  -0.001  -0.000   0.002   0.000  -0.002   0.007  -0.001  -0.002
  0.000   0.042  -0.000  -0.023   0.009   0.011   0.025  -0.010  -0.012  -0.001   0.000   0.000  -0.004  -0.001   0.006  -0.002
  0.000   0.052  -0.000  -0.004  -0.030   0.016   0.004   0.033  -0.018  -0.000  -0.001   0.001  -0.005  -0.002  -0.002   0.004
  0.000   0.037  -0.000  -0.038   0.008  -0.021   0.042  -0.009   0.022  -0.001   0.000  -0.001  -0.003  -0.001  -0.001  -0.002
  0.000  -0.005   0.000   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.011   0.001  -0.001   0.001
  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  -0.011   0.000   0.002
  0.000  -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  -0.010   0.001
  0.000  -0.003   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.010
  0.000  -0.001   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001   0.000   0.001   0.000   0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.002  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.002   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.002
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.003  -0.000
  0.000  -0.000   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.002  -0.001  -0.001
  0.000   0.001  -0.000  -0.001   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.002  -0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.002   0.000   0.002
 -0.000  -0.001  -0.000  -0.002  -0.000   0.001  -0.000   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   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0086: real time      0.0087
    FORNL :  cpu time      0.2781: real time      0.2788
    STRESS:  cpu time      3.0242: real time      3.0317
    FORCOR:  cpu time      0.4538: real time      0.4549
    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   961.14786   961.14786   961.14786
  Ewald   -1388.66133   134.95465 -2878.46810  1052.16142  -295.57483   815.59084
  Hartree 21731.76750 23144.83740 20449.51741  1003.55175  -310.35078   750.84373
  E(xc)   -4581.45321 -4581.58221 -4580.65405     0.30300    -0.18420     0.26183
  Local  -35692.93253-38631.33102-32927.57314 -2059.81493   610.73261 -1565.92540
  n-local   422.70523   426.55949   413.34170    -2.48803     9.87347     2.48350
  augment  3759.10834  3759.40878  3761.46071     1.22702    -0.70654     0.67241
  Kinetic 14788.90735 14786.40200 14801.87895     5.21277   -13.87341    -3.86680
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.58921     0.39695     0.65133     0.15300    -0.08368     0.06012
  in kB       0.39638     0.26704     0.43818     0.10293    -0.05630     0.04044
  external pressure =        0.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.57
      direct lattice vectors                 reciprocal lattice vectors
    13.767426486  0.058356965  0.026620496     0.072458303  0.041926038 -0.000414486
    -6.836888065 11.816325199  0.054014785    -0.000356867  0.084424536 -0.000511508
     0.032263777  0.088620366 14.604294499    -0.000130756 -0.000388671  0.068475657

  length of vectors
    13.767575903 13.651794652 14.604599013     0.083714814  0.084426839  0.068476885


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.123E+04 -.728E+03 0.313E+03   -.123E+04 0.735E+03 -.311E+03   0.404E+01 -.646E+01 -.191E+01
   -.193E+03 0.160E+03 -.190E+03   0.197E+03 -.154E+03 0.192E+03   -.376E+01 -.591E+01 -.142E+01
   -.242E+03 0.148E+03 -.166E+03   0.248E+03 -.140E+03 0.168E+03   -.549E+01 -.797E+01 -.218E+01
   0.256E+03 -.175E+03 0.107E+03   -.262E+03 0.167E+03 -.109E+03   0.535E+01 0.826E+01 0.199E+01
   -.946E+02 -.177E+03 0.252E+03   0.925E+02 0.172E+03 -.254E+03   0.204E+01 0.483E+01 0.201E+01
   0.272E+03 -.159E+03 0.178E+03   -.275E+03 0.151E+03 -.177E+03   0.303E+01 0.775E+01 -.144E+01
   0.137E+03 0.189E+03 0.314E+03   -.139E+03 -.195E+03 -.312E+03   0.236E+01 0.617E+01 -.193E+01
   -.298E+03 0.926E+02 -.241E+03   0.301E+03 -.869E+02 0.239E+03   -.282E+01 -.571E+01 0.248E+01
   -.243E+03 0.161E+03 -.242E+03   0.246E+03 -.153E+03 0.240E+03   -.299E+01 -.788E+01 0.142E+01
   -.187E+03 -.125E+03 0.140E+03   0.186E+03 0.123E+03 -.138E+03   0.673E+00 0.135E+01 -.109E+01
   0.286E+03 -.353E+02 0.163E+03   -.285E+03 0.351E+02 -.162E+03   -.362E+00 0.253E+00 -.105E+01
   -.757E+02 0.182E+03 0.167E+03   0.719E+02 -.186E+03 -.171E+03   0.382E+01 0.352E+01 0.382E+01
   -.290E+03 0.391E+02 -.132E+03   0.290E+03 -.390E+02 0.130E+03   0.562E+00 -.584E-01 0.126E+01
   0.801E+02 -.117E+03 -.849E+02   -.766E+02 0.119E+03 0.876E+02   -.353E+01 -.213E+01 -.274E+01
   0.182E+03 0.902E+02 -.793E+02   -.181E+03 -.889E+02 0.785E+02   -.692E+00 -.133E+01 0.893E+00
   -.402E+02 0.287E+03 0.124E+03   0.343E+02 -.285E+03 -.127E+03   0.593E+01 -.216E+01 0.312E+01
   -.231E+03 -.207E+03 0.118E+03   0.235E+03 0.204E+03 -.110E+03   -.372E+01 0.315E+01 -.816E+01
   -.219E+03 -.144E+03 0.275E+03   0.221E+03 0.143E+03 -.268E+03   -.257E+01 0.569E+00 -.770E+01
   -.543E+01 0.349E+03 0.246E+03   0.410E+01 -.342E+03 -.248E+03   0.133E+01 -.732E+01 0.133E+01
   -.178E+01 -.341E+03 -.229E+03   0.391E+01 0.333E+03 0.230E+03   -.214E+01 0.825E+01 -.164E+01
   0.238E+03 0.147E+03 -.275E+03   -.240E+03 -.147E+03 0.267E+03   0.281E+01 -.653E+00 0.810E+01
   0.526E+02 -.277E+03 -.194E+03   -.467E+02 0.275E+03 0.197E+03   -.595E+01 0.195E+01 -.359E+01
   0.161E+03 0.299E+03 -.347E+03   -.163E+03 -.295E+03 0.341E+03   0.226E+01 -.381E+01 0.650E+01
   -.567E+01 -.925E+02 -.654E+02   0.562E+01 0.930E+02 0.656E+02   0.475E-01 -.557E+00 -.211E+00
   -.124E+02 -.130E+03 -.120E+03   0.126E+02 0.128E+03 0.124E+03   -.288E+00 0.160E+01 -.451E+01
   0.148E+03 0.375E+02 -.101E+03   -.151E+03 -.380E+02 0.989E+02   0.353E+01 0.559E+00 0.273E+01
   0.134E+03 0.345E+02 -.786E+02   -.136E+03 -.327E+02 0.748E+02   0.235E+01 -.182E+01 0.394E+01
   0.678E+02 -.311E+02 -.342E+02   -.663E+02 0.332E+02 0.311E+02   -.159E+01 -.216E+01 0.314E+01
   -.696E+02 -.138E+03 -.154E+03   0.708E+02 0.138E+03 0.159E+03   -.132E+01 0.479E+00 -.478E+01
   -.944E+02 0.755E+02 -.653E+02   0.939E+02 -.751E+02 0.650E+02   0.529E+00 -.380E+00 0.275E+00
   0.220E+02 0.153E+03 0.502E+02   -.233E+02 -.152E+03 -.544E+02   0.141E+01 -.898E+00 0.443E+01
   -.132E+03 -.401E+02 0.437E+02   0.134E+03 0.383E+02 -.399E+02   -.249E+01 0.193E+01 -.397E+01
   0.130E+02 0.116E+03 0.123E+03   -.132E+02 -.114E+03 -.127E+03   0.214E+00 -.146E+01 0.468E+01
   0.165E+02 0.103E+03 0.874E+02   -.166E+02 -.104E+03 -.875E+02   0.137E+00 0.543E+00 0.120E+00
   -.155E+03 -.407E+02 0.111E+03   0.158E+03 0.412E+02 -.108E+03   -.349E+01 -.475E+00 -.269E+01
   0.918E+02 -.741E+02 0.876E+02   -.914E+02 0.738E+02 -.873E+02   -.409E+00 0.354E+00 -.271E+00
   -.106E+03 0.137E+02 0.708E+02   0.104E+03 -.156E+02 -.682E+02   0.173E+01 0.196E+01 -.271E+01
   -.157E+03 0.119E+02 -.205E+03   0.160E+03 -.369E+02 0.219E+03   -.317E+01 0.251E+02 -.142E+02
   -.129E+03 0.269E+01 -.285E+03   0.130E+03 -.315E+02 0.301E+03   -.117E+01 0.289E+02 -.154E+02
   0.186E+03 -.135E+03 -.320E+03   -.178E+03 0.148E+03 0.346E+03   -.746E+01 -.124E+02 -.256E+02
   -.228E+03 -.207E+02 0.214E+03   0.249E+03 0.219E+02 -.221E+03   -.208E+02 -.122E+01 0.749E+01
   0.158E+03 -.605E+01 0.156E+03   -.161E+03 0.336E+02 -.169E+03   0.358E+01 -.277E+02 0.131E+02
   0.157E+03 -.142E+03 -.268E+03   -.147E+03 0.157E+03 0.288E+03   -.104E+02 -.152E+02 -.203E+02
   -.786E+02 -.135E+03 0.152E+03   0.105E+03 0.124E+03 -.155E+03   -.264E+02 0.107E+02 0.248E+01
   0.222E+02 -.219E+03 -.240E+03   -.125E+01 0.237E+03 0.259E+03   -.210E+02 -.189E+02 -.185E+02
   0.161E+03 -.136E+02 0.230E+03   -.165E+03 0.381E+02 -.245E+03   0.333E+01 -.246E+02 0.150E+02
   0.129E+03 -.884E+01 0.299E+03   -.130E+03 0.376E+02 -.315E+03   0.130E+01 -.289E+02 0.159E+02
   -.207E+03 0.412E+02 -.336E+03   0.211E+03 -.683E+02 0.352E+03   -.415E+01 0.272E+02 -.159E+02
   -.261E+03 0.538E+02 0.197E+03   0.282E+03 -.509E+02 -.199E+03   -.212E+02 -.287E+01 0.209E+01
   0.209E+03 -.240E+02 -.188E+03   -.228E+03 0.216E+02 0.191E+03   0.189E+02 0.244E+01 -.282E+01
   -.148E+03 0.128E+03 0.226E+03   0.138E+03 -.144E+03 -.246E+03   0.102E+02 0.155E+02 0.201E+02
   0.246E+03 0.253E+02 -.269E+03   -.267E+03 -.265E+02 0.277E+03   0.211E+02 0.122E+01 -.849E+01
   -.451E+02 0.204E+03 0.267E+03   0.242E+02 -.219E+03 -.287E+03   0.210E+02 0.160E+02 0.206E+02
   0.835E+02 0.153E+03 -.120E+03   -.111E+03 -.144E+03 0.122E+03   0.280E+02 -.929E+01 -.177E+01
   -.231E+03 0.144E+03 0.349E+03   0.224E+03 -.159E+03 -.374E+03   0.779E+01 0.147E+02 0.248E+02
   -.171E+03 -.272E+03 0.938E+02   0.164E+03 0.302E+03 -.861E+02   0.699E+01 -.303E+02 -.773E+01
   -.168E+03 -.307E+03 0.484E+02   0.160E+03 0.339E+03 -.426E+02   0.787E+01 -.325E+02 -.576E+01
   0.407E+03 -.534E+02 -.749E+01   -.434E+03 0.389E+02 0.208E+02   0.275E+02 0.144E+02 -.133E+02
   -.211E+03 0.317E+03 -.164E+03   0.223E+03 -.330E+03 0.175E+03   -.127E+02 0.126E+02 -.115E+02
   -.180E+03 -.350E+03 0.358E+02   0.167E+03 0.381E+03 -.359E+02   0.135E+02 -.312E+02 0.970E-01
   0.386E+03 -.194E+03 0.266E+01   -.413E+03 0.193E+03 0.116E+02   0.271E+02 0.182E+01 -.143E+02
   -.211E+03 0.243E+03 -.138E+03   0.221E+03 -.254E+03 0.149E+03   -.987E+01 0.109E+02 -.109E+02
   0.238E+03 -.293E+03 0.746E+02   -.265E+03 0.293E+03 -.602E+02   0.270E+02 0.973E-01 -.144E+02
   -.588E+02 0.285E+03 0.457E+02   0.795E+02 -.289E+03 -.308E+02   -.208E+02 0.405E+01 -.149E+02
   0.219E+03 -.315E+03 0.139E+03   -.231E+03 0.328E+03 -.152E+03   0.124E+02 -.126E+02 0.121E+02
   -.392E+03 0.208E+03 -.354E+02   0.422E+03 -.205E+03 0.242E+02   -.304E+02 -.292E+01 0.112E+02
   0.201E+03 -.102E+03 0.203E+03   -.211E+03 0.110E+03 -.213E+03   0.101E+02 -.837E+01 0.984E+01
   0.664E+02 -.300E+03 -.188E+02   -.876E+02 0.307E+03 0.315E+01   0.213E+02 -.683E+01 0.157E+02
   -.385E+03 0.509E+02 0.183E+02   0.410E+03 -.358E+02 -.313E+02   -.253E+02 -.152E+02 0.130E+02
   -.380E+03 0.187E+03 -.244E+02   0.407E+03 -.187E+03 0.872E+01   -.268E+02 -.365E+00 0.157E+02
   0.138E+03 0.363E+03 -.165E+03   -.126E+03 -.394E+03 0.164E+03   -.121E+02 0.310E+02 0.112E+01
   0.192E+03 0.284E+03 -.767E+02   -.185E+03 -.315E+03 0.688E+02   -.674E+01 0.304E+02 0.794E+01
   0.168E+03 0.276E+03 -.355E+02   -.160E+03 -.309E+03 0.303E+02   -.804E+01 0.330E+02 0.522E+01
   0.875E+02 -.106E+03 -.305E+03   -.664E+02 0.111E+03 0.329E+03   -.211E+02 -.586E+01 -.240E+02
   0.508E+02 -.243E+03 -.335E+03   -.274E+02 0.255E+03 0.354E+03   -.234E+02 -.120E+02 -.198E+02
   0.102E+03 0.107E+03 -.319E+03   -.114E+03 -.863E+02 0.337E+03   0.116E+02 -.208E+02 -.183E+02
   -.272E+02 0.274E+03 0.284E+03   0.322E+01 -.288E+03 -.308E+03   0.240E+02 0.137E+02 0.239E+02
   -.110E+03 -.141E+03 0.214E+03   0.125E+03 0.119E+03 -.228E+03   -.146E+02 0.221E+02 0.145E+02
   0.104E+03 0.144E+03 -.285E+03   -.119E+03 -.122E+03 0.300E+03   0.148E+02 -.214E+02 -.146E+02
   -.696E+02 0.137E+03 0.330E+03   0.476E+02 -.142E+03 -.352E+03   0.221E+02 0.572E+01 0.229E+02
   0.115E+03 0.865E+02 -.187E+03   -.136E+03 -.725E+02 0.199E+03   0.212E+02 -.141E+02 -.118E+02
   -.134E+03 -.115E+03 0.230E+03   0.153E+03 0.998E+02 -.242E+03   -.196E+02 0.150E+02 0.123E+02
   -.109E+03 -.112E+03 0.337E+03   0.122E+03 0.920E+02 -.356E+03   -.132E+02 0.197E+02 0.197E+02
   0.215E+02 -.262E+03 -.362E+03   0.290E+01 0.276E+03 0.386E+03   -.245E+02 -.146E+02 -.234E+02
   -.472E+02 0.240E+03 0.351E+03   0.242E+02 -.253E+03 -.372E+03   0.230E+02 0.131E+02 0.206E+02
   0.236E+03 -.968E+02 0.374E+03   -.248E+03 0.942E+02 -.395E+03   0.121E+02 0.256E+01 0.219E+02
   -.197E+03 0.744E+02 -.366E+03   0.207E+03 -.726E+02 0.385E+03   -.994E+01 -.183E+01 -.191E+02
   0.437E+02 0.214E+01 0.505E+03   -.545E+02 -.247E+01 -.527E+03   0.110E+02 0.366E+00 0.227E+02
   0.179E+03 -.170E+02 0.300E+03   -.175E+03 0.369E+02 -.322E+03   -.483E+01 -.200E+02 0.218E+02
   -.200E+03 0.318E+02 -.287E+03   0.198E+03 -.528E+02 0.310E+03   0.199E+01 0.210E+02 -.226E+02
   -.230E+03 0.926E+02 -.406E+03   0.242E+03 -.904E+02 0.429E+03   -.125E+02 -.211E+01 -.221E+02
   0.138E+03 -.242E+03 -.689E+02   -.142E+03 0.257E+03 0.485E+02   0.384E+01 -.144E+02 0.204E+02
   0.144E+03 -.302E+03 -.217E+03   -.150E+03 0.319E+03 0.210E+03   0.677E+01 -.170E+02 0.757E+01
   0.144E+03 0.276E+03 -.810E+02   -.144E+03 -.292E+03 0.550E+02   0.227E+00 0.161E+02 0.261E+02
   -.490E+03 0.358E+02 0.508E+02   0.512E+03 -.405E+02 -.583E+02   -.223E+02 0.475E+01 0.749E+01
   0.182E+03 0.342E+03 -.146E+02   -.188E+03 -.366E+03 -.988E+01   0.612E+01 0.242E+02 0.245E+02
   0.830E+02 0.270E+03 0.124E+02   -.848E+02 -.295E+03 -.346E+02   0.179E+01 0.246E+02 0.223E+02
   -.372E+03 0.608E+02 -.681E+02   0.397E+03 -.672E+02 0.494E+02   -.249E+02 0.633E+01 0.187E+02
   -.403E+03 0.490E+02 0.104E+03   0.421E+03 -.527E+02 -.111E+03   -.171E+02 0.366E+01 0.722E+01
   -.485E+02 -.282E+03 -.235E+03   0.492E+02 0.294E+03 0.227E+03   -.685E+00 -.117E+02 0.760E+01
   0.429E+03 -.497E+02 -.119E+03   -.447E+03 0.538E+02 0.126E+03   0.180E+02 -.410E+01 -.727E+01
   -.895E+02 0.315E+03 0.162E+03   0.898E+02 -.332E+03 -.154E+03   -.289E+00 0.170E+02 -.822E+01
   0.397E+03 0.120E+03 -.144E+03   -.417E+03 -.114E+03 0.152E+03   0.198E+02 -.570E+01 -.762E+01
   0.373E+03 -.738E+02 0.104E+03   -.398E+03 0.804E+02 -.854E+02   0.252E+02 -.663E+01 -.184E+02
   -.140E+03 0.249E+03 0.981E+02   0.145E+03 -.263E+03 -.777E+02   -.517E+01 0.143E+02 -.205E+02
   -.136E+03 0.274E+03 0.202E+03   0.142E+03 -.290E+03 -.195E+03   -.624E+01 0.160E+02 -.763E+01
   -.177E+03 -.344E+03 -.775E+01   0.183E+03 0.369E+03 0.316E+02   -.578E+01 -.250E+02 -.239E+02
   -.105E+03 -.258E+03 0.580E+02   0.107E+03 0.281E+03 -.353E+02   -.160E+01 -.229E+02 -.227E+02
   -.155E+03 -.271E+03 0.672E+02   0.156E+03 0.286E+03 -.412E+02   -.970E+00 -.151E+02 -.261E+02
 -----------------------------------------------------------------------------------------------
   0.392E+01 0.195E+01 0.250E+00   -.881E-12 0.227E-12 -.298E-12   -.419E+01 -.195E+01 0.212E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.39990      6.69799      3.96695        -0.141027     -0.122612      0.176286
      1.53616      5.25972     11.34512        -0.018139      0.037184     -0.003396
      8.45729      1.28845      6.42598         0.013161      0.028031     -0.001911
     -1.48755     10.66575      8.25195        -0.029539     -0.027497      0.004761
      5.43536      6.71104      3.37795        -0.058333     -0.066399     -0.016884
     -3.02000      8.00991      8.13821         0.000160      0.029159      0.001154
      3.83447      4.09772      3.37119         0.014696      0.035362      0.012819
      3.18882      7.88375     11.32558         0.001276     -0.017262     -0.005263
      9.97494      3.94420      6.56229        -0.000427     -0.031540      0.044608
     -3.66821     11.88200     13.12743         0.000515     -0.002701     -0.009443
     -1.51609      2.77256     13.03540        -0.004623      0.003941      0.015387
      5.38525      9.18473     13.21636         0.002567     -0.000984      0.023918
     -5.25614      9.17768      1.63623        -0.017225      0.004723     -0.001661
      1.57446      2.77063      1.52384        -0.027161     -0.032779     -0.016550
     10.63459      0.08759      1.55100        -0.014874      0.008461      0.002822
     -1.51349      5.27849      8.18366         0.000697     -0.007302     -0.003021
      3.15575      7.86041      8.25145         0.000672      0.013157     -0.017571
     10.01298      3.92209      3.39552         0.006785      0.004881     -0.040037
      5.34990      1.37101      3.38399        -0.006314     -0.020453      0.009853
      1.65391     10.64336     11.28178        -0.004170     -0.002540     -0.025092
     -3.04703      8.04896     11.29104         0.007882      0.005016      0.017249
      8.48075      6.66939      6.51289         0.003253      0.012394      0.029761
      3.82004      4.11164      6.48548        -0.013207     -0.037778      0.000235
     -1.49850      2.70097      1.61804        -0.012054      0.010058     -0.011028
     -1.43945     10.74467     11.37394        -0.019578     -0.000818      0.003382
     -1.48369      5.31613     11.39104        -0.013487      0.014391      0.010140
      5.39214      1.32150      6.48396        -0.034792      0.060225      0.009815
      5.44933      9.20842      1.72133         0.036828      0.059090     -0.056787
      5.43314      6.76394      6.53098        -0.020033      0.023964      0.063014
     -3.69401     11.83457      1.59149        -0.033161      0.015548      0.006090
      1.53652      5.16994      8.21911         0.039893      0.013357      0.003833
      1.57659     10.63842      8.18825         0.029298     -0.047795     -0.010065
      8.41581      1.23104      3.29705         0.034308      0.005181      0.007771
      8.47480      9.26791     13.08245         0.018517      0.019519     -0.004432
      8.44853      6.64143      3.30048         0.009931     -0.013755     -0.021107
     10.67133      0.15474     13.09041        -0.008321     -0.001607      0.016779
      1.55185      2.79488     12.99836         0.007474     -0.027916     -0.000481
     11.78949      1.32777      1.92377         0.000509     -0.019751      0.017531
     -1.89485      9.33807     11.68808        -0.008518     -0.013007      0.008079
      0.00921      5.50698     11.86435         0.031620     -0.001075      0.007298
     -1.83328      6.94439      7.95998         0.020234      0.004624      0.004594
      1.97301      6.60144      7.95146         0.006608      0.012338     -0.017958
      6.89023      1.56023      6.83322         0.011090      0.002205      0.028989
      4.89239     10.87151     13.13232         0.010475     -0.001727      0.023655
      6.86114      9.61942      2.11504         0.017950     -0.010901      0.026122
     -4.81572     10.63898     12.75078        -0.003659      0.000269     -0.024961
      8.86549      2.63801      2.97715         0.015830      0.010083     -0.020946
      5.00651      5.34061      6.86439         0.000946     -0.000334      0.005940
      5.04148      3.03873      3.34087         0.012090     -0.004239      0.027666
      2.02059      8.99420     11.36506        -0.010090      0.004537     -0.022873
      0.07755     10.39430      7.84911        -0.009063     -0.001146     -0.026927
      8.78606      5.00297      6.76625        -0.009673      0.005456     -0.008292
      0.13719      2.45237     12.55255        -0.004413      0.005535     -0.021502
      2.03926      1.07223      1.55512        -0.017249     -0.000650     -0.016999
      6.95235      6.41027      2.85516        -0.011051      0.010701     -0.034229
     11.39719      3.76959      2.36287        -0.027956      0.022036      0.027505
     -2.30833     11.78954     12.04368        -0.005650      0.007130      0.003439
     -2.07902      4.18062     12.20472        -0.004272     -0.003158      0.008984
     11.21680      4.18493      7.52222        -0.008939      0.009862     -0.009180
      4.43179      7.77619      7.05560        -0.008832     -0.015345     -0.018535
      4.89149      0.24199      7.46903        -0.007460     -0.003217      0.011365
      4.34422      8.15190     12.38451        -0.005153      0.004850      0.000558
      4.95789      8.11471      2.70875        -0.041892     -0.060809      0.071843
      4.29231      0.38852      2.45338         0.015621      0.025867      0.021977
     -4.24655      7.76762      7.16124        -0.008260     -0.019442     -0.018599
      2.10385      3.91459     12.07163         0.020184     -0.003080     -0.011881
      2.65306      3.75765      2.36623         0.017051     -0.008503      0.006543
      2.67972     11.67288     12.20564         0.021281     -0.001932      0.001942
      9.00014      7.80544      2.49953         0.025352     -0.001920     -0.006975
      2.07293     11.69656      7.17666         0.010741      0.020250     -0.029234
      2.52764      4.16756      7.65097         0.013480      0.004582     -0.010830
     -4.42910      8.19394     12.33117         0.006242      0.000048     -0.003753
      9.28606      0.18256      2.64070         0.013959     -0.007035      0.008929
     -0.06430      2.84194      2.09908         0.022308      0.003777      0.015193
      0.00258     10.96556     11.75952         0.022106      0.003344      0.020091
     -2.20341      6.59340     11.73838         0.007750      0.001251     -0.005846
      0.15171      4.91394      7.69609        -0.036395     -0.001355     -0.029348
      2.33241      9.37852      7.91832         0.008120     -0.015035      0.002241
      4.62959      2.57558      6.77632        -0.003193      0.002049     -0.021682
      7.03041      9.12761     12.63801        -0.014130      0.002137     -0.007286
      4.49551     10.35983      1.91252         0.008502      0.002139     -0.009136
      2.46728      1.61510     12.78043         0.004271      0.002604      0.007161
      9.19865      5.39020      2.92177         0.008027     -0.031138      0.009514
      6.82305      7.04428      7.02956         0.034497      0.007401      0.013654
      6.97956      1.00429      2.89424        -0.026430     -0.006859     -0.031232
     -2.38548      9.49881      7.73383         0.009060      0.006012     -0.001128
      2.47090      6.45763     11.74059         0.006511      0.008513     -0.005821
      4.46455      5.55451      2.89073         0.059934      0.042439      0.006544
     11.30069      1.46175     12.62583         0.015054      0.001573     -0.012213
     -4.25762     10.50772      2.08384         0.001689     -0.006410      0.020794
      9.35632      2.44683      6.96140         0.010848      0.023075      0.010042
     -1.58851      2.98429      0.12177         0.014305     -0.012128     -0.022397
     -1.57254     11.00402      9.83172         0.011240     -0.003787     -0.007910
     -1.47564      4.97266      9.93084         0.011638     -0.005058     -0.027625
      3.76036      7.74281      9.83073         0.007359     -0.007313     -0.020100
      5.25917      0.80782      5.07414         0.023872     -0.024169     -0.036236
      5.39832      8.64245      0.31886         0.008426     -0.014537     -0.002567
     -3.15049     11.67436      0.16605         0.005461     -0.025192     -0.030183
     10.42099      3.83249      5.02714         0.011872     -0.015930     -0.034824
      5.45230      6.93551      4.97517         0.005316     -0.015639     -0.064730
     -3.48676      8.13955      9.66680        -0.001678      0.009071     -0.007585
      1.53183      4.91557      9.76407        -0.002217      0.004928     -0.011810
      3.28776      4.29618      4.87598        -0.020186      0.036680     -0.007302
     10.11667      0.31476     14.51338         0.001654      0.017094      0.018273
      8.60120      9.00319     14.58051         0.006265      0.028826      0.001103
      8.53473      0.98360      4.84037        -0.016343      0.014464     -0.016922
      1.71262     11.18934      9.58391        -0.008814      0.021386      0.034725
      1.58695      3.30891     14.42089        -0.010460      0.017316      0.021635
      8.45453      6.95986      4.76676        -0.016822      0.013463      0.008673
 -----------------------------------------------------------------------------------
    total drift:                               -0.264357     -0.006528      0.462154


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.67451926 eV

  energy  without entropy=    -1008.67451926  energy(sigma->0) =    -1008.67451926
 
 d Force = 0.6743751E-04[-0.348E-03, 0.483E-03]  d Energy = 0.4083317E-03-0.341E-03
 d Force = 0.1591685E+01[ 0.159E+01, 0.159E+01]  d Ewald  = 0.1245073E+01 0.347E+00


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


    POTLOK:  cpu time      2.3069: real time      2.3148


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


 stress matrix after NEB project (eV)
      0.58921      0.15543      0.06012
      0.15300      0.39695     -0.08542
      0.06077     -0.08368      0.65133
  FORCES: max atom, RMS     0.256903    0.042171
  FORCE total and by dimension    0.440283    0.176286
  Stress total and by dimension    0.999074    0.651335


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


    WAVPRE:  cpu time      0.0208: real time      0.0211
    FEWALD:  cpu time      0.0020: real time      0.0020
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45226.33 KBytes
  max/ min on nodes  :       1618.12        997.84

    ORTHCH:  cpu time      0.1658: real time      0.1662
    POTLOK:  cpu time      2.3378: real time      2.3435
    EDDIAG:  cpu time      0.5116: real time      0.5129
     LOOP+:  cpu time    117.2918: real time    117.5999


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




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


    TRIAL :  cpu time      2.8388: real time      2.8459
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8464: real time      2.8535

 eigenvalue-minimisations  :  3030
 total energy-change (2. order) : 0.6170266E-02  (-0.3079258E+00)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3713870 magnetization       0.0528523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383430
  -Hartree energ DENC   =    -65329.71490210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.99332066
  PAW double counting   =     84532.64788741   -91966.02462747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.80054925
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.66834915 eV

  energy without entropy =    -1008.66834915  energy(sigma->0) =    -1008.66834915


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




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


    TRIAL :  cpu time      3.3632: real time      3.3717
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3645: real time      3.3730

 eigenvalue-minimisations  :  3340
 total energy-change (2. order) :-0.6127894E-02  (-0.6127892E-02)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3713870 magnetization       0.0528523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383430
  -Hartree energ DENC   =    -65329.71490210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.99332066
  PAW double counting   =     84532.64788741   -91966.02462747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.80667715
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67447705 eV

  energy without entropy =    -1008.67447705  energy(sigma->0) =    -1008.67447705


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




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


    TRIAL :  cpu time      3.4852: real time      3.4940
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4865: real time      3.4954

 eigenvalue-minimisations  :  3810
 total energy-change (2. order) :-0.6624547E-03  (-0.6624549E-03)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3713870 magnetization       0.0528523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383430
  -Hartree energ DENC   =    -65329.71490210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.99332066
  PAW double counting   =     84532.64788741   -91966.02462747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.80733960
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67513950 eV

  energy without entropy =    -1008.67513950  energy(sigma->0) =    -1008.67513950


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




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


    TRIAL :  cpu time      2.5020: real time      2.5083
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5031: real time      2.5095

 eigenvalue-minimisations  :  2390
 total energy-change (2. order) :-0.1770450E-04  (-0.1770458E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3713870 magnetization       0.0528523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383430
  -Hartree energ DENC   =    -65329.71490210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.99332066
  PAW double counting   =     84532.64788741   -91966.02462747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.80735730
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67515721 eV

  energy without entropy =    -1008.67515721  energy(sigma->0) =    -1008.67515721


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




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


    TRIAL :  cpu time      2.2320: real time      2.2376
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1574: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      2.3905: real time      2.3968

 eigenvalue-minimisations  :  1950
 total energy-change (2. order) :-0.2495202E-05  (-0.2494435E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3899400 magnetization       0.0526142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383430
  -Hartree energ DENC   =    -65329.71490210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.99332066
  PAW double counting   =     84532.64788741   -91966.02462747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.80735980
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67515970 eV

  energy without entropy =    -1008.67515970  energy(sigma->0) =    -1008.67515970


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




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


    POTLOK:  cpu time      0.4855: real time      0.4867
    SETDIJ:  cpu time      1.8555: real time      1.8599
    TRIAL :  cpu time      1.9682: real time      1.9734
    CORREC:  cpu time      3.1765: real time      3.1845
    CHARGE:  cpu time      0.1738: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time      7.6604: real time      7.6800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1243345E-02  (-0.7328389E-04)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3908826 magnetization       0.0525929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383430
  -Hartree energ DENC   =    -65325.40869419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.71373541
  PAW double counting   =     84535.46845683   -91969.64530213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.03512055
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67640305 eV

  energy without entropy =    -1008.67640305  energy(sigma->0) =    -1008.67640305


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4674: real time      0.4686
    SETDIJ:  cpu time      1.8378: real time      1.8422
    TRIAL :  cpu time      1.9438: real time      1.9489
    CORREC:  cpu time      3.2117: real time      3.2197
    CHARGE:  cpu time      0.1528: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.6148: real time      7.6341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6995827E-04  (-0.5133972E-03)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3816058 magnetization       0.0528597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383430
  -Hartree energ DENC   =    -65325.83085847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73445000
  PAW double counting   =     84535.54767157   -91969.82748596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.53077173
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67647301 eV

  energy without entropy =    -1008.67647301  energy(sigma->0) =    -1008.67647301


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4769: real time      0.4780
    SETDIJ:  cpu time      1.8590: real time      1.8635
    TRIAL :  cpu time      1.8999: real time      1.9049
    CORREC:  cpu time      3.2184: real time      3.2265
    CHARGE:  cpu time      0.1640: real time      0.1644
    --------------------------------------------
      LOOP:  cpu time      7.6197: real time      7.6390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3720485E-03  (-0.1029618E-03)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3824088 magnetization       0.0528406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383430
  -Hartree energ DENC   =    -65327.34603394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86130434
  PAW double counting   =     84530.71424728   -91964.13619374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.00069059
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67684505 eV

  energy without entropy =    -1008.67684505  energy(sigma->0) =    -1008.67684505


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4780: real time      0.4792
    SETDIJ:  cpu time      1.8130: real time      1.8174
    TRIAL :  cpu time      2.0406: real time      2.0459
    CORREC:  cpu time      3.2515: real time      3.2597
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.7363: real time      7.7556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1210465E-03  (-0.1125631E-03)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3866160 magnetization       0.0527322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383430
  -Hartree energ DENC   =    -65328.23111819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.92009993
  PAW double counting   =     84529.38626355   -91962.77506104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.20767193
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67696610 eV

  energy without entropy =    -1008.67696610  energy(sigma->0) =    -1008.67696610


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4700: real time      0.4712
    SETDIJ:  cpu time      1.8223: real time      1.8267
    TRIAL :  cpu time      2.0554: real time      2.0607
    CORREC:  cpu time      3.2866: real time      3.2949
    CHARGE:  cpu time      0.1868: real time      0.1872
    --------------------------------------------
      LOOP:  cpu time      7.8222: real time      7.8422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1257718E-03  (-0.8070843E-04)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3909981 magnetization       0.0526348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383430
  -Hartree energ DENC   =    -65328.73413857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.95025188
  PAW double counting   =     84528.95622664   -91962.53252070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.54743271
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67709187 eV

  energy without entropy =    -1008.67709187  energy(sigma->0) =    -1008.67709187


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4824: real time      0.4836
    SETDIJ:  cpu time      1.8186: real time      1.8229
    TRIAL :  cpu time      1.9182: real time      1.9232
    CORREC:  cpu time      3.1809: real time      3.1889
    CHARGE:  cpu time      0.1525: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.5536: real time      7.5728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9226418E-04  (-0.6229059E-04)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3951668 magnetization       0.0525713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383430
  -Hartree energ DENC   =    -65328.65317515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.94956201
  PAW double counting   =     84528.66849542   -91962.38649799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.48609001
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67718414 eV

  energy without entropy =    -1008.67718414  energy(sigma->0) =    -1008.67718414


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4692: real time      0.4704
    SETDIJ:  cpu time      1.7972: real time      1.8015
    TRIAL :  cpu time      1.9929: real time      1.9983
    CORREC:  cpu time      3.2529: real time      3.2610
    CHARGE:  cpu time      0.1614: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      7.6745: real time      7.6943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6382719E-04  (-0.7717930E-04)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.4001702 magnetization       0.0525205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383430
  -Hartree energ DENC   =    -65328.27786866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.93070103
  PAW double counting   =     84528.80333105   -91962.66805938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.69587359
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67724796 eV

  energy without entropy =    -1008.67724796  energy(sigma->0) =    -1008.67724796


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4712: real time      0.4724
    SETDIJ:  cpu time      1.8121: real time      1.8165
    TRIAL :  cpu time      1.9263: real time      1.9317
    CORREC:  cpu time      3.2883: real time      3.2966
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.6502: real time      7.6702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5979338E-04  (-0.3506827E-04)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.4006727 magnetization       0.0525249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383430
  -Hartree energ DENC   =    -65327.97892036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.90982627
  PAW double counting   =     84529.69838899   -91963.84589019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.69123404
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67730776 eV

  energy without entropy =    -1008.67730776  energy(sigma->0) =    -1008.67730776


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4650: real time      0.4661
    SETDIJ:  cpu time      1.8301: real time      1.8346
    TRIAL :  cpu time      1.8866: real time      1.8916
    CORREC:  cpu time      3.2876: real time      3.2999
    CHARGE:  cpu time      0.1554: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.6255: real time      7.6492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7699258E-05  (-0.1842527E-04)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3988625 magnetization       0.0525502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383430
  -Hartree energ DENC   =    -65327.93656055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.90305642
  PAW double counting   =     84530.38480183   -91964.62807836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.63105638
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67731546 eV

  energy without entropy =    -1008.67731546  energy(sigma->0) =    -1008.67731546


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4825: real time      0.4836
    SETDIJ:  cpu time      1.8039: real time      1.8082
    TRIAL :  cpu time      1.9054: real time      1.9105
    CORREC:  cpu time      3.2153: real time      3.2233
    CHARGE:  cpu time      0.1527: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.5609: real time      7.5801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5981376E-05  (-0.1867332E-04)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3957259 magnetization       0.0525710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383430
  -Hartree energ DENC   =    -65327.87525664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.89716947
  PAW double counting   =     84530.84938540   -91965.05910272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.72002656
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67730947 eV

  energy without entropy =    -1008.67730947  energy(sigma->0) =    -1008.67730947


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4719: real time      0.4731
    SETDIJ:  cpu time      1.8200: real time      1.8244
    TRIAL :  cpu time      1.8644: real time      1.8694
    CORREC:  cpu time      3.1990: real time      3.2071
    EDDIAG:  cpu time      0.5308: real time      0.5321
    CHARGE:  cpu time      0.1628: real time      0.1632
    --------------------------------------------
      LOOP:  cpu time      8.0502: real time      8.0705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9310257E-05  (-0.8903687E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3943012 magnetization       0.0525904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383430
  -Hartree energ DENC   =    -65327.74992533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.89065325
  PAW double counting   =     84530.97496892   -91965.04683088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.97670633
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67731878 eV

  energy without entropy =    -1008.67731878  energy(sigma->0) =    -1008.67731878


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


  average scaling for gradient   0.5661


 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 -85.8144       2 -53.8247       3 -54.2197       4 -54.2056       5 -53.9704
       6 -51.6963       7 -52.2365       8 -51.9574       9 -51.7204      10-106.0150
      11-105.8694      12-105.4426      13-105.8806      14-105.5166      15-105.9895
      16-104.7661      17-105.6391      18-105.3674      19-105.7447      20-105.6787
      21-105.3636      22-104.7685      23-105.7789      24 -84.9101      25 -85.5228
      26 -85.2128      27 -86.1099      28 -85.4352      29 -85.2388      30 -85.0553
      31 -85.2365      32 -86.0642      33 -85.5333      34 -84.8900      35 -85.2207
      36 -85.0333      37 -85.4239      38-125.3150      39-125.5233      40-126.2418
      41-123.5170      42-125.3986      43-126.8896      44-125.2668      45-125.5716
      46-125.3001      47-125.5414      48-125.4212      49-124.1926      50-123.9628
      51-126.8626      52-123.5335      53-125.5677      54-125.2750      55-126.2340
      56-125.0675      57-125.5961      58-125.3634      59-123.4542      60-125.3274
      61-126.7876      62-123.8100      63-126.3274      64-125.3868      65-123.4332
      66-126.2525      67-124.0589      68-125.3327      69-125.3881      70-126.7704
      71-125.3896      72-125.0533      73-125.6018      74-125.1080      75-125.5427
      76-125.3387      77-125.0501      78-125.9207      79-125.9888      80-125.0553
      81-125.6404      82-125.6431      83-125.3268      84-125.0344      85-125.5770
      86-125.0939      87-125.0314      88-125.3563      89-125.2835      90-125.3170
      91-125.1181      92-125.2937      93-126.6175      94-125.1699      95-123.8138
      96-125.9620      97-125.4561      98-125.3550      99-123.7156     100-126.3536
     101-123.6766     102-126.2828     103-124.2178     104-125.3283     105-125.2719
     106-126.6400     107-125.9269     108-125.4554     109-125.1880
 
 
 
 E-fermi :   1.1490     XC(G=0):  -6.4970     alpha+bet : -5.9056

 Fermi energy:         1.1489973936

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1678      1.00000
      2    -140.1530      1.00000
      3    -139.9202      1.00000
      4    -139.7727      1.00000
      5    -138.1738      1.00000
      6    -137.8937      1.00000
      7    -137.6551      1.00000
      8    -137.6291      1.00000
      9    -113.1225      1.00000
     10    -106.8383      1.00000
     11    -106.8136      1.00000
     12    -106.7038      1.00000
     13    -106.6932      1.00000
     14    -106.6039      1.00000
     15    -106.5685      1.00000
     16    -106.5021      1.00000
     17    -106.4623      1.00000
     18    -106.3395      1.00000
     19    -106.2650      1.00000
     20    -106.1897      1.00000
     21    -106.1862      1.00000
     22    -105.5924      1.00000
     23    -105.5890      1.00000
     24     -94.4174      1.00000
     25     -94.4026      1.00000
     26     -94.3998      1.00000
     27     -94.3857      1.00000
     28     -94.3357      1.00000
     29     -94.3211      1.00000
     30     -94.1615      1.00000
     31     -94.1510      1.00000
     32     -94.1037      1.00000
     33     -94.0126      1.00000
     34     -94.0022      1.00000
     35     -93.9524      1.00000
     36     -92.4209      1.00000
     37     -92.3784      1.00000
     38     -92.3661      1.00000
     39     -92.1402      1.00000
     40     -92.1004      1.00000
     41     -92.0855      1.00000
     42     -91.9138      1.00000
     43     -91.8892      1.00000
     44     -91.8524      1.00000
     45     -91.8416      1.00000
     46     -91.8271      1.00000
     47     -91.8168      1.00000
     48     -69.0482      1.00000
     49     -69.0377      1.00000
     50     -69.0074      1.00000
     51     -66.5783      1.00000
     52     -66.5664      1.00000
     53     -66.5577      1.00000
     54     -66.5525      1.00000
     55     -66.5413      1.00000
     56     -66.5333      1.00000
     57     -66.4461      1.00000
     58     -66.4349      1.00000
     59     -66.4346      1.00000
     60     -66.4242      1.00000
     61     -66.4174      1.00000
     62     -66.4067      1.00000
     63     -66.3558      1.00000
     64     -66.3387      1.00000
     65     -66.3228      1.00000
     66     -66.3014      1.00000
     67     -66.2981      1.00000
     68     -66.2690      1.00000
     69     -66.2584      1.00000
     70     -66.2318      1.00000
     71     -66.2149      1.00000
     72     -66.2024      1.00000
     73     -66.2012      1.00000
     74     -66.1561      1.00000
     75     -66.0962      1.00000
     76     -66.0761      1.00000
     77     -66.0329      1.00000
     78     -66.0206      1.00000
     79     -66.0045      1.00000
     80     -65.9580      1.00000
     81     -65.9450      1.00000
     82     -65.9419      1.00000
     83     -65.9240      1.00000
     84     -65.9195      1.00000
     85     -65.8866      1.00000
     86     -65.8835      1.00000
     87     -65.3618      1.00000
     88     -65.3602      1.00000
     89     -65.3249      1.00000
     90     -65.3188      1.00000
     91     -65.2743      1.00000
     92     -65.2723      1.00000
     93     -25.6827      1.00000
     94     -25.3708      1.00000
     95     -24.9708      1.00000
     96     -24.9556      1.00000
     97     -24.9403      1.00000
     98     -24.8882      1.00000
     99     -24.6686      1.00000
    100     -24.6426      1.00000
    101     -24.5341      1.00000
    102     -24.5049      1.00000
    103     -24.3442      1.00000
    104     -24.3082      1.00000
    105     -24.1997      1.00000
    106     -24.1677      1.00000
    107     -23.9336      1.00000
    108     -23.3503      1.00000
    109     -23.3220      1.00000
    110     -23.1727      1.00000
    111     -23.1248      1.00000
    112     -22.9476      1.00000
    113     -22.8916      1.00000
    114     -22.8542      1.00000
    115     -22.6847      1.00000
    116     -22.6466      1.00000
    117     -22.5922      1.00000
    118     -22.5571      1.00000
    119     -22.4917      1.00000
    120     -22.4648      1.00000
    121     -22.3782      1.00000
    122     -22.3325      1.00000
    123     -22.2614      1.00000
    124     -22.2484      1.00000
    125     -22.2441      1.00000
    126     -22.2127      1.00000
    127     -22.1930      1.00000
    128     -22.1696      1.00000
    129     -22.1456      1.00000
    130     -22.0540      1.00000
    131     -22.0274      1.00000
    132     -21.9979      1.00000
    133     -21.9804      1.00000
    134     -21.9803      1.00000
    135     -21.9749      1.00000
    136     -21.9521      1.00000
    137     -21.9389      1.00000
    138     -21.9148      1.00000
    139     -21.9064      1.00000
    140     -21.8877      1.00000
    141     -21.8834      1.00000
    142     -21.8620      1.00000
    143     -21.8393      1.00000
    144     -21.8088      1.00000
    145     -21.7992      1.00000
    146     -21.7634      1.00000
    147     -21.7500      1.00000
    148     -21.7426      1.00000
    149     -21.7250      1.00000
    150     -21.6945      1.00000
    151     -21.6792      1.00000
    152     -21.6494      1.00000
    153     -20.9911      1.00000
    154     -20.7330      1.00000
    155     -20.5575      1.00000
    156     -20.4515      1.00000
    157     -20.3047      1.00000
    158     -20.2580      1.00000
    159     -20.0305      1.00000
    160     -19.9919      1.00000
    161     -19.8232      1.00000
    162     -19.7484      1.00000
    163     -19.7195      1.00000
    164     -19.5416      1.00000
    165     -14.1265      1.00000
    166     -13.3489      1.00000
    167     -13.2713      1.00000
    168     -13.1982      1.00000
    169     -13.0335      1.00000
    170     -12.6028      1.00000
    171     -12.2073      1.00000
    172     -12.1470      1.00000
    173     -12.0944      1.00000
    174     -12.0633      1.00000
    175     -11.8302      1.00000
    176     -11.7938      1.00000
    177     -11.7774      1.00000
    178     -11.5231      1.00000
    179     -11.3909      1.00000
    180     -10.8444      1.00000
    181     -10.7873      1.00000
    182     -10.7622      1.00000
    183     -10.7000      1.00000
    184     -10.4503      1.00000
    185     -10.2878      1.00000
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    520       9.4389      0.00000
 Fermi energy:         1.1489973936

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1678      1.00000
      2    -140.1530      1.00000
      3    -139.9200      1.00000
      4    -139.7725      1.00000
      5    -138.1738      1.00000
      6    -137.8937      1.00000
      7    -137.6551      1.00000
      8    -137.6291      1.00000
      9    -113.0681      1.00000
     10    -106.8383      1.00000
     11    -106.8136      1.00000
     12    -106.7038      1.00000
     13    -106.6932      1.00000
     14    -106.6040      1.00000
     15    -106.5685      1.00000
     16    -106.5020      1.00000
     17    -106.4623      1.00000
     18    -106.3396      1.00000
     19    -106.2650      1.00000
     20    -106.1897      1.00000
     21    -106.1862      1.00000
     22    -105.5924      1.00000
     23    -105.5890      1.00000
     24     -94.4174      1.00000
     25     -94.4026      1.00000
     26     -94.3998      1.00000
     27     -94.3857      1.00000
     28     -94.3357      1.00000
     29     -94.3211      1.00000
     30     -94.1613      1.00000
     31     -94.1508      1.00000
     32     -94.1033      1.00000
     33     -94.0127      1.00000
     34     -94.0023      1.00000
     35     -93.9524      1.00000
     36     -92.4206      1.00000
     37     -92.3780      1.00000
     38     -92.3659      1.00000
     39     -92.1402      1.00000
     40     -92.1004      1.00000
     41     -92.0855      1.00000
     42     -91.9138      1.00000
     43     -91.8892      1.00000
     44     -91.8524      1.00000
     45     -91.8416      1.00000
     46     -91.8271      1.00000
     47     -91.8168      1.00000
     48     -69.0488      1.00000
     49     -68.9835      1.00000
     50     -68.9590      1.00000
     51     -66.5783      1.00000
     52     -66.5664      1.00000
     53     -66.5577      1.00000
     54     -66.5525      1.00000
     55     -66.5413      1.00000
     56     -66.5333      1.00000
     57     -66.4461      1.00000
     58     -66.4349      1.00000
     59     -66.4346      1.00000
     60     -66.4242      1.00000
     61     -66.4174      1.00000
     62     -66.4067      1.00000
     63     -66.3560      1.00000
     64     -66.3389      1.00000
     65     -66.3229      1.00000
     66     -66.3018      1.00000
     67     -66.2981      1.00000
     68     -66.2691      1.00000
     69     -66.2584      1.00000
     70     -66.2318      1.00000
     71     -66.2149      1.00000
     72     -66.2023      1.00000
     73     -66.2012      1.00000
     74     -66.1561      1.00000
     75     -66.0963      1.00000
     76     -66.0761      1.00000
     77     -66.0329      1.00000
     78     -66.0206      1.00000
     79     -66.0045      1.00000
     80     -65.9580      1.00000
     81     -65.9450      1.00000
     82     -65.9419      1.00000
     83     -65.9240      1.00000
     84     -65.9195      1.00000
     85     -65.8866      1.00000
     86     -65.8835      1.00000
     87     -65.3618      1.00000
     88     -65.3602      1.00000
     89     -65.3249      1.00000
     90     -65.3188      1.00000
     91     -65.2743      1.00000
     92     -65.2723      1.00000
     93     -25.6829      1.00000
     94     -25.3710      1.00000
     95     -24.9726      1.00000
     96     -24.9570      1.00000
     97     -24.9409      1.00000
     98     -24.8883      1.00000
     99     -24.6711      1.00000
    100     -24.6434      1.00000
    101     -24.5354      1.00000
    102     -24.5063      1.00000
    103     -24.3442      1.00000
    104     -24.3082      1.00000
    105     -24.1997      1.00000
    106     -24.1677      1.00000
    107     -23.9336      1.00000
    108     -23.3505      1.00000
    109     -23.3220      1.00000
    110     -23.1799      1.00000
    111     -23.1251      1.00000
    112     -22.9480      1.00000
    113     -22.8916      1.00000
    114     -22.8543      1.00000
    115     -22.6855      1.00000
    116     -22.6475      1.00000
    117     -22.5977      1.00000
    118     -22.5575      1.00000
    119     -22.4944      1.00000
    120     -22.4663      1.00000
    121     -22.3787      1.00000
    122     -22.3326      1.00000
    123     -22.2625      1.00000
    124     -22.2488      1.00000
    125     -22.2463      1.00000
    126     -22.2189      1.00000
    127     -22.2128      1.00000
    128     -22.1699      1.00000
    129     -22.1475      1.00000
    130     -22.0573      1.00000
    131     -22.0277      1.00000
    132     -21.9982      1.00000
    133     -21.9808      1.00000
    134     -21.9804      1.00000
    135     -21.9754      1.00000
    136     -21.9527      1.00000
    137     -21.9390      1.00000
    138     -21.9151      1.00000
    139     -21.9066      1.00000
    140     -21.8881      1.00000
    141     -21.8854      1.00000
    142     -21.8621      1.00000
    143     -21.8395      1.00000
    144     -21.8089      1.00000
    145     -21.8000      1.00000
    146     -21.7642      1.00000
    147     -21.7501      1.00000
    148     -21.7426      1.00000
    149     -21.7251      1.00000
    150     -21.6945      1.00000
    151     -21.6793      1.00000
    152     -21.6494      1.00000
    153     -21.0119      1.00000
    154     -20.7330      1.00000
    155     -20.5576      1.00000
    156     -20.4515      1.00000
    157     -20.3265      1.00000
    158     -20.2660      1.00000
    159     -20.0305      1.00000
    160     -19.9920      1.00000
    161     -19.8232      1.00000
    162     -19.7484      1.00000
    163     -19.7195      1.00000
    164     -19.5416      1.00000
    165     -14.1267      1.00000
    166     -13.3531      1.00000
    167     -13.2714      1.00000
    168     -13.1989      1.00000
    169     -13.0337      1.00000
    170     -12.6034      1.00000
    171     -12.2093      1.00000
    172     -12.1485      1.00000
    173     -12.0954      1.00000
    174     -12.0647      1.00000
    175     -11.8305      1.00000
    176     -11.7945      1.00000
    177     -11.7777      1.00000
    178     -11.5232      1.00000
    179     -11.3911      1.00000
    180     -10.8446      1.00000
    181     -10.7883      1.00000
    182     -10.7642      1.00000
    183     -10.7006      1.00000
    184     -10.4508      1.00000
    185     -10.2896      1.00000
    186     -10.2524      1.00000
    187     -10.1814      1.00000
    188     -10.1533      1.00000
    189     -10.0345      1.00000
    190     -10.0003      1.00000
    191      -9.9235      1.00000
    192      -9.8813      1.00000
    193      -9.7905      1.00000
    194      -9.7640      1.00000
    195      -9.7110      1.00000
    196      -9.5698      1.00000
    197      -9.5298      1.00000
    198      -9.5078      1.00000
    199      -9.3794      1.00000
    200      -9.3566      1.00000
    201      -9.2797      1.00000
    202      -9.2552      1.00000
    203      -9.1356      1.00000
    204      -9.1315      1.00000
    205      -9.0548      1.00000
    206      -9.0352      1.00000
    207      -8.9857      1.00000
    208      -8.9093      1.00000
    209      -8.9024      1.00000
    210      -8.8739      1.00000
    211      -8.8453      1.00000
    212      -8.8330      1.00000
    213      -8.7844      1.00000
    214      -8.7631      1.00000
    215      -8.7207      1.00000
    216      -8.6577      1.00000
    217      -8.5902      1.00000
    218      -8.5241      1.00000
    219      -8.4983      1.00000
    220      -8.4453      1.00000
    221      -8.4290      1.00000
    222      -8.3942      1.00000
    223      -8.2855      1.00000
    224      -8.2281      1.00000
    225      -7.9645      1.00000
    226      -7.7697      1.00000
    227      -7.6101      1.00000
    228      -7.5394      1.00000
    229      -7.4334      1.00000
    230      -7.3841      1.00000
    231      -7.3418      1.00000
    232      -7.2431      1.00000
    233      -7.1636      1.00000
    234      -7.1400      1.00000
    235      -7.0361      1.00000
    236      -7.0142      1.00000
    237      -6.9843      1.00000
    238      -6.9243      1.00000
    239      -6.8490      1.00000
    240      -6.8148      1.00000
    241      -6.7125      1.00000
    242      -6.6867      1.00000
    243      -6.6374      1.00000
    244      -6.6028      1.00000
    245      -6.5926      1.00000
    246      -6.5625      1.00000
    247      -6.5411      1.00000
    248      -6.5296      1.00000
    249      -6.5090      1.00000
    250      -6.4874      1.00000
    251      -6.4757      1.00000
    252      -6.4659      1.00000
    253      -6.4099      1.00000
    254      -6.3972      1.00000
    255      -6.3776      1.00000
    256      -6.3659      1.00000
    257      -6.3563      1.00000
    258      -6.3174      1.00000
    259      -6.2977      1.00000
    260      -6.2567      1.00000
    261      -6.2197      1.00000
    262      -6.1604      1.00000
    263      -6.1359      1.00000
    264      -6.1283      1.00000
    265      -6.0826      1.00000
    266      -5.9690      1.00000
    267      -5.9327      1.00000
    268      -5.9098      1.00000
    269      -5.8687      1.00000
    270      -5.8551      1.00000
    271      -5.8476      1.00000
    272      -5.8221      1.00000
    273      -5.8194      1.00000
    274      -5.8004      1.00000
    275      -5.7581      1.00000
    276      -5.7096      1.00000
    277      -5.6994      1.00000
    278      -5.5404      1.00000
    279      -5.5253      1.00000
    280      -5.4968      1.00000
    281      -5.4690      1.00000
    282      -5.4608      1.00000
    283      -5.4457      1.00000
    284      -5.3988      1.00000
    285      -5.3701      1.00000
    286      -5.3516      1.00000
    287      -5.3414      1.00000
    288      -5.3299      1.00000
    289      -5.2816      1.00000
    290      -5.2692      1.00000
    291      -5.2477      1.00000
    292      -5.2271      1.00000
    293      -5.1939      1.00000
    294      -5.1854      1.00000
    295      -5.1571      1.00000
    296      -5.1437      1.00000
    297      -5.1220      1.00000
    298      -5.1116      1.00000
    299      -5.1049      1.00000
    300      -5.1012      1.00000
    301      -5.0628      1.00000
    302      -5.0436      1.00000
    303      -5.0307      1.00000
    304      -5.0251      1.00000
    305      -4.9923      1.00000
    306      -4.9648      1.00000
    307      -4.9502      1.00000
    308      -4.9297      1.00000
    309      -4.8969      1.00000
    310      -4.8711      1.00000
    311      -4.8437      1.00000
    312      -4.7786      1.00000
    313      -4.6976      1.00000
    314      -4.6764      1.00000
    315      -4.6567      1.00000
    316      -4.5979      1.00000
    317      -4.5856      1.00000
    318      -4.5486      1.00000
    319      -4.5226      1.00000
    320      -4.4887      1.00000
    321      -4.4780      1.00000
    322      -4.4314      1.00000
    323      -4.3666      1.00000
    324      -4.3489      1.00000
    325      -4.3104      1.00000
    326      -4.2833      1.00000
    327      -4.2720      1.00000
    328      -4.2301      1.00000
    329      -4.2158      1.00000
    330      -4.1999      1.00000
    331      -4.1818      1.00000
    332      -4.1510      1.00000
    333      -4.1107      1.00000
    334      -4.0809      1.00000
    335      -4.0705      1.00000
    336      -4.0463      1.00000
    337      -4.0354      1.00000
    338      -4.0280      1.00000
    339      -4.0011      1.00000
    340      -3.9860      1.00000
    341      -3.9607      1.00000
    342      -3.9226      1.00000
    343      -3.8985      1.00000
    344      -3.8882      1.00000
    345      -3.8753      1.00000
    346      -3.8451      1.00000
    347      -3.8338      1.00000
    348      -3.8239      1.00000
    349      -3.7960      1.00000
    350      -3.7880      1.00000
    351      -3.7611      1.00000
    352      -3.7286      1.00000
    353      -3.6763      1.00000
    354      -3.6477      1.00000
    355      -3.6209      1.00000
    356      -3.6017      1.00000
    357      -3.5651      1.00000
    358      -3.5202      1.00000
    359      -3.4888      1.00000
    360      -3.4823      1.00000
    361      -3.4094      1.00000
    362      -3.3873      1.00000
    363      -3.3688      1.00000
    364      -3.3607      1.00000
    365      -3.3381      1.00000
    366      -3.2867      1.00000
    367      -3.2495      1.00000
    368      -3.2109      1.00000
    369      -3.1704      1.00000
    370      -3.0673      1.00000
    371      -2.9180      1.00000
    372      -2.8584      1.00000
    373      -2.8556      1.00000
    374      -2.7826      1.00000
    375      -2.6705      1.00000
    376      -2.6174      1.00000
    377      -2.5926      1.00000
    378      -2.5279      1.00000
    379      -2.2020      1.00000
    380      -2.1278      1.00000
    381       0.1662      1.00000
    382       0.2127      1.00000
    383       0.2226      1.00000
    384       0.2380      1.00000
    385       0.3209      1.00000
    386       0.6803      1.00000
    387       3.3337      0.00000
    388       3.9957      0.00000
    389       4.1122      0.00000
    390       4.3857      0.00000
    391       4.4466      0.00000
    392       4.6411      0.00000
    393       4.6918      0.00000
    394       4.7782      0.00000
    395       5.0098      0.00000
    396       5.0471      0.00000
    397       5.1201      0.00000
    398       5.1719      0.00000
    399       5.2778      0.00000
    400       5.3553      0.00000
    401       5.4876      0.00000
    402       5.4929      0.00000
    403       5.5797      0.00000
    404       5.5844      0.00000
    405       5.6335      0.00000
    406       5.7255      0.00000
    407       5.8545      0.00000
    408       5.9370      0.00000
    409       5.9490      0.00000
    410       6.0745      0.00000
    411       6.1165      0.00000
    412       6.2409      0.00000
    413       6.2717      0.00000
    414       6.2777      0.00000
    415       6.3552      0.00000
    416       6.3965      0.00000
    417       6.4625      0.00000
    418       6.4940      0.00000
    419       6.5024      0.00000
    420       6.5583      0.00000
    421       6.5669      0.00000
    422       6.5880      0.00000
    423       6.6600      0.00000
    424       6.6899      0.00000
    425       6.7246      0.00000
    426       6.7444      0.00000
    427       6.7849      0.00000
    428       6.7990      0.00000
    429       6.8149      0.00000
    430       6.8377      0.00000
    431       6.8637      0.00000
    432       6.8840      0.00000
    433       6.9366      0.00000
    434       6.9684      0.00000
    435       6.9784      0.00000
    436       6.9958      0.00000
    437       7.0252      0.00000
    438       7.0367      0.00000
    439       7.0656      0.00000
    440       7.0968      0.00000
    441       7.1151      0.00000
    442       7.1514      0.00000
    443       7.1741      0.00000
    444       7.2067      0.00000
    445       7.2183      0.00000
    446       7.2535      0.00000
    447       7.3014      0.00000
    448       7.3160      0.00000
    449       7.3651      0.00000
    450       7.3790      0.00000
    451       7.4077      0.00000
    452       7.4585      0.00000
    453       7.4805      0.00000
    454       7.5011      0.00000
    455       7.5290      0.00000
    456       7.5394      0.00000
    457       7.5608      0.00000
    458       7.6227      0.00000
    459       7.6681      0.00000
    460       7.6951      0.00000
    461       7.6972      0.00000
    462       7.7094      0.00000
    463       7.7261      0.00000
    464       7.7638      0.00000
    465       7.8092      0.00000
    466       7.8193      0.00000
    467       7.8313      0.00000
    468       7.8713      0.00000
    469       7.8903      0.00000
    470       7.9225      0.00000
    471       7.9390      0.00000
    472       7.9728      0.00000
    473       8.0001      0.00000
    474       8.0496      0.00000
    475       8.0620      0.00000
    476       8.0872      0.00000
    477       8.1035      0.00000
    478       8.1178      0.00000
    479       8.1472      0.00000
    480       8.1877      0.00000
    481       8.2331      0.00000
    482       8.2459      0.00000
    483       8.2894      0.00000
    484       8.3069      0.00000
    485       8.3407      0.00000
    486       8.3574      0.00000
    487       8.4068      0.00000
    488       8.4320      0.00000
    489       8.4633      0.00000
    490       8.5135      0.00000
    491       8.5435      0.00000
    492       8.5553      0.00000
    493       8.6107      0.00000
    494       8.6505      0.00000
    495       8.6614      0.00000
    496       8.7086      0.00000
    497       8.7414      0.00000
    498       8.7620      0.00000
    499       8.7833      0.00000
    500       8.8178      0.00000
    501       8.8443      0.00000
    502       8.8719      0.00000
    503       8.9142      0.00000
    504       8.9210      0.00000
    505       8.9308      0.00000
    506       8.9587      0.00000
    507       8.9826      0.00000
    508       9.0054      0.00000
    509       9.0548      0.00000
    510       9.1270      0.00000
    511       9.1860      0.00000
    512       9.1917      0.00000
    513       9.2084      0.00000
    514       9.2439      0.00000
    515       9.2829      0.00000
    516       9.3139      0.00000
    517       9.3322      0.00000
    518       9.3564      0.00000
    519       9.3770      0.00000
    520       9.4268      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
-80.013  15.863 -16.239   0.029   0.011  -0.042   0.025   0.010
 15.863   3.761  -6.477  -0.006  -0.002   0.006  -0.004  -0.002
-16.239  -6.477  15.953  -0.009  -0.001   0.003  -0.005  -0.001
  0.029  -0.006  -0.009 -72.661  -0.010  -0.001 -63.364  -0.009
  0.011  -0.002  -0.001  -0.010 -72.650  -0.003  -0.009 -63.358
 -0.042   0.006   0.003  -0.001  -0.003 -72.671  -0.004  -0.004
  0.025  -0.004  -0.005 -63.364  -0.009  -0.004 -55.305  -0.008
  0.010  -0.002  -0.001  -0.009 -63.358  -0.004  -0.008 -55.303
 -0.036   0.004  -0.001  -0.004  -0.004 -63.376  -0.006  -0.005
  0.016  -0.000   0.015   8.891   0.005   0.036   5.280   0.006
  0.006  -0.000   0.004   0.005   8.935   0.016   0.006   5.327
 -0.015   0.006  -0.024   0.036   0.016   8.916   0.039   0.017
 -0.002  -0.019   0.023  -0.035   0.000   0.030  -0.031   0.000
 -0.010  -0.003   0.006   0.016   0.031   0.000   0.015   0.029
  0.009  -0.009   0.010  -0.019   0.011   0.023  -0.017   0.010
 -0.004  -0.008   0.012   0.000  -0.034   0.007   0.000  -0.031
 -0.006  -0.007   0.010  -0.034  -0.004  -0.039  -0.031  -0.004
 -0.026   0.008   0.034   0.024   0.000  -0.024   0.020   0.000
  0.003   0.001   0.005  -0.009  -0.022   0.000  -0.008  -0.019
 -0.020   0.005   0.015   0.014  -0.009  -0.015   0.012  -0.007
 -0.010   0.004   0.014   0.000   0.024  -0.008   0.000   0.019
 -0.005   0.003   0.010   0.022   0.000   0.025   0.019   0.001
  0.055   0.025  -0.015  -0.002  -0.000   0.003   0.001  -0.000
  0.005   0.005  -0.003  -0.002   0.001  -0.000  -0.003  -0.001
  0.029   0.010  -0.005  -0.000   0.003   0.000   0.001   0.002
  0.024   0.011  -0.006  -0.000  -0.003   0.003  -0.000  -0.000
  0.017   0.009  -0.006   0.002   0.002  -0.002   0.005   0.003
 -0.002  -0.001   0.004  -0.004   0.001  -0.011  -0.003   0.001
  0.000   0.000  -0.001  -0.006  -0.009  -0.002  -0.004  -0.007
 -0.000   0.000   0.001  -0.006  -0.004   0.004  -0.004  -0.004
 -0.001  -0.000   0.001   0.002  -0.004   0.004   0.002  -0.003
  0.001  -0.000  -0.002   0.004  -0.006  -0.003   0.003  -0.005
 -0.003  -0.001   0.007   0.004  -0.004  -0.005   0.003  -0.003
 -0.001  -0.001   0.000   0.015   0.000  -0.007   0.012   0.000
  0.003   0.003   0.001   0.008  -0.002   0.019   0.009  -0.002
 -0.001  -0.000  -0.001   0.011   0.015   0.005   0.012   0.017
  0.000   0.000  -0.000   0.008   0.011  -0.009   0.010   0.011
  0.001   0.001  -0.000  -0.006   0.003  -0.008  -0.006   0.005
 -0.002  -0.001  -0.000  -0.009   0.012   0.000  -0.010   0.013
  0.007   0.005   0.003  -0.011   0.008   0.010  -0.011   0.009
  0.002   0.001   0.001  -0.029  -0.000   0.016  -0.032  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.062  15.865 -16.206   0.037   0.012  -0.047   0.033   0.011
 15.865   3.732  -6.570  -0.009  -0.002   0.008  -0.009  -0.002
-16.206  -6.570  15.454   0.013   0.003  -0.012   0.004   0.001
  0.037  -0.009   0.013 -72.608  -0.024  -0.035 -63.316  -0.020
  0.012  -0.002   0.003  -0.024 -72.628  -0.029  -0.020 -63.333
 -0.047   0.008  -0.012  -0.035  -0.029 -72.646  -0.029  -0.024
  0.033  -0.009   0.004 -63.316  -0.020  -0.029 -55.268  -0.017
  0.011  -0.002   0.001  -0.020 -63.333  -0.024  -0.017 -55.281
 -0.041   0.007  -0.007  -0.029  -0.024 -63.349  -0.024  -0.020
  0.041   0.005  -0.038   9.013  -0.012  -0.020   5.377  -0.010
  0.010   0.001  -0.008  -0.012   8.997  -0.016  -0.010   5.365
 -0.032   0.001   0.007  -0.020  -0.016   8.994  -0.015  -0.013
 -0.038   0.008  -0.026  -0.038   0.000   0.034  -0.033   0.000
 -0.026   0.005  -0.009   0.014   0.035   0.000   0.013   0.030
 -0.001   0.002  -0.009  -0.021   0.012   0.023  -0.018   0.010
 -0.031   0.007  -0.015   0.000  -0.038   0.010   0.000  -0.033
 -0.021   0.004  -0.010  -0.037  -0.002  -0.039  -0.032  -0.002
  0.028  -0.010   0.025   0.031   0.001  -0.031   0.028   0.000
  0.023  -0.004   0.004  -0.006  -0.030   0.001  -0.007  -0.028
 -0.001  -0.003   0.009   0.018  -0.010  -0.017   0.017  -0.009
  0.026  -0.006   0.012   0.001   0.031  -0.012   0.000   0.027
  0.017  -0.004   0.006   0.030  -0.003   0.028   0.028  -0.002
 -0.021   0.012  -0.010  -0.022  -0.001   0.029  -0.019  -0.001
 -0.019   0.002  -0.005  -0.001   0.026  -0.001  -0.002   0.023
  0.000   0.004  -0.002  -0.015   0.008   0.009  -0.013   0.007
 -0.021   0.005  -0.007  -0.001  -0.022   0.012  -0.001  -0.019
 -0.013   0.004  -0.005  -0.023   0.007  -0.016  -0.020   0.007
 -0.002  -0.000   0.004  -0.002  -0.001  -0.001  -0.002  -0.001
  0.001   0.000  -0.002  -0.001  -0.002  -0.002  -0.001  -0.001
  0.000  -0.000  -0.001   0.000  -0.002  -0.000   0.001  -0.001
 -0.000  -0.000   0.001   0.001   0.001   0.001   0.001   0.001
  0.001   0.000  -0.002  -0.000  -0.001   0.001  -0.000  -0.001
 -0.004  -0.001   0.009   0.000  -0.001  -0.001   0.000  -0.001
 -0.001  -0.000   0.004   0.002   0.000  -0.000   0.001   0.000
  0.003   0.003   0.000   0.012   0.002   0.013   0.010   0.002
 -0.001  -0.001  -0.001   0.009   0.012   0.011   0.008   0.011
  0.000  -0.000  -0.001  -0.001   0.010  -0.001  -0.000   0.009
  0.001   0.001  -0.001  -0.006  -0.003  -0.006  -0.005  -0.002
 -0.002  -0.001   0.001  -0.001   0.011  -0.003  -0.001   0.010
  0.007   0.006  -0.001  -0.005   0.008   0.008  -0.004   0.007
  0.002   0.002   0.000  -0.009  -0.000   0.004  -0.009  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.021  -0.001  -0.138  -0.037   0.056   0.148   0.039  -0.059  -0.004  -0.001   0.002   0.088   0.020   0.030   0.041
  0.005  -0.001   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
  0.001  -0.138   0.001   2.092   0.002  -0.075  -0.121  -0.003   0.080   0.004   0.000  -0.002  -0.011   0.044   0.005   0.003
  0.000  -0.037   0.000   0.002   2.005  -0.032  -0.003  -0.028   0.034   0.000   0.002  -0.001   0.003  -0.009  -0.011  -0.008
 -0.001   0.056  -0.001  -0.075  -0.032   2.072   0.080   0.034  -0.101  -0.002  -0.001   0.003  -0.034   0.010   0.023  -0.035
 -0.001   0.148  -0.001  -0.121  -0.003   0.080   0.158   0.003  -0.086  -0.004  -0.000   0.002   0.012  -0.048  -0.005  -0.003
 -0.000   0.039  -0.000  -0.003  -0.028   0.034   0.003   0.058  -0.037  -0.000  -0.001   0.001  -0.003   0.010   0.012   0.009
  0.001  -0.059   0.001   0.080   0.034  -0.101  -0.086  -0.037   0.138   0.002   0.001  -0.003   0.036  -0.011  -0.025   0.038
  0.000  -0.004   0.000   0.004   0.000  -0.002  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.001   0.002  -0.000   0.000
  0.000  -0.001   0.000   0.000   0.002  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001
 -0.000   0.002  -0.000  -0.002  -0.001   0.003   0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.001  -0.001
  0.000   0.088   0.000  -0.011   0.003  -0.034   0.012  -0.003   0.036  -0.001   0.000  -0.001   1.993  -0.001  -0.002  -0.003
  0.000   0.020   0.000   0.044  -0.009   0.010  -0.048   0.010  -0.011   0.002   0.000   0.000  -0.001   2.003   0.001  -0.002
 -0.000   0.030  -0.000   0.005  -0.011   0.023  -0.005   0.012  -0.025  -0.000   0.000   0.001  -0.002   0.001   1.996  -0.003
  0.000   0.041   0.000   0.003  -0.008  -0.035  -0.003   0.009   0.038   0.000  -0.001  -0.001  -0.003  -0.002  -0.003   2.002
  0.000   0.035   0.000  -0.018  -0.045  -0.047   0.021   0.049   0.051  -0.001  -0.001  -0.002  -0.010   0.006   0.000  -0.005
  0.000  -0.002  -0.000  -0.007  -0.001   0.006   0.008   0.001  -0.007  -0.000  -0.000   0.000  -0.004  -0.001  -0.000  -0.001
 -0.000   0.001   0.000  -0.002   0.003  -0.001   0.002  -0.004   0.001  -0.000   0.000  -0.000  -0.001  -0.006  -0.001   0.001
  0.000  -0.002  -0.000  -0.003  -0.000   0.004   0.004   0.000  -0.004  -0.000  -0.000   0.000  -0.000  -0.001  -0.004   0.000
 -0.000  -0.000  -0.000  -0.001  -0.004   0.005   0.001   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.005
  0.000   0.001   0.000  -0.003   0.003  -0.004   0.004  -0.003   0.004  -0.000   0.000  -0.000   0.002  -0.003  -0.001   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  -0.001   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  -0.001  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   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   0.001  -0.000   0.000  -0.001   0.003   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.005   0.001  -0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.003  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.001   0.003  -0.000  -0.002
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.001  -0.003  -0.000
  0.000   0.001   0.000  -0.000   0.002  -0.001   0.000  -0.002   0.001  -0.000   0.000  -0.000   0.000   0.002  -0.001  -0.003
 -0.000  -0.001  -0.000  -0.001   0.000   0.002   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.004  -0.000
  0.001   0.001  -0.000  -0.002   0.000   0.002   0.002   0.000  -0.002  -0.000  -0.000   0.000  -0.001   0.003  -0.000   0.004
  0.000   0.001  -0.000  -0.004   0.001   0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.004  -0.001  -0.001   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   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
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -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  -0.001  -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  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.914   0.001   0.197   0.042  -0.126  -0.214  -0.046   0.137   0.006   0.001  -0.004   0.100   0.025   0.042   0.050
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.197  -0.000  -0.039  -0.008   0.024   0.048   0.008  -0.030  -0.001  -0.000   0.000  -0.031  -0.003  -0.023  -0.003
 -0.000   0.042  -0.000  -0.008  -0.004   0.006   0.008   0.007  -0.008  -0.000   0.000   0.000  -0.001   0.040   0.009  -0.030
 -0.000  -0.126   0.000   0.024   0.006  -0.019  -0.030  -0.008   0.024   0.000   0.000  -0.000   0.040   0.001   0.011   0.016
  0.000  -0.214   0.000   0.048   0.008  -0.030  -0.058  -0.007   0.036   0.002   0.000  -0.001   0.034   0.003   0.025   0.004
  0.000  -0.046   0.000   0.008   0.007  -0.008  -0.007  -0.009   0.011   0.000   0.000  -0.000   0.001  -0.044  -0.010   0.033
 -0.000   0.137  -0.000  -0.030  -0.008   0.024   0.036   0.011  -0.030  -0.001  -0.000   0.001  -0.043  -0.001  -0.012  -0.018
  0.000   0.006  -0.000  -0.001  -0.000   0.000   0.002   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   0.002   0.000  -0.001
 -0.000  -0.004   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000   0.002   0.000   0.000   0.001
  0.000   0.100  -0.001  -0.031  -0.001   0.040   0.034   0.001  -0.043  -0.001  -0.000   0.002  -0.003  -0.002  -0.004  -0.005
  0.000   0.025  -0.000  -0.003   0.040   0.001   0.003  -0.044  -0.001  -0.000   0.002   0.000  -0.002   0.006  -0.001  -0.002
  0.000   0.042  -0.000  -0.023   0.009   0.011   0.025  -0.010  -0.012  -0.001   0.000   0.000  -0.004  -0.001   0.006  -0.002
  0.000   0.050  -0.000  -0.003  -0.030   0.016   0.004   0.033  -0.018  -0.000  -0.001   0.001  -0.005  -0.002  -0.002   0.004
  0.000   0.038  -0.000  -0.039   0.008  -0.020   0.042  -0.009   0.022  -0.002   0.000  -0.001  -0.003  -0.001  -0.001  -0.002
  0.000  -0.005   0.000   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.011   0.001  -0.001   0.001
  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  -0.011   0.000   0.002
  0.000  -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  -0.010   0.001
  0.000  -0.003   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.010
  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  -0.001   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001   0.000   0.001   0.000   0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.002  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.002   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.002
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.003  -0.000
  0.000  -0.000   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.002  -0.001  -0.001
  0.000   0.001  -0.000  -0.001   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.002  -0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.002   0.000   0.002
 -0.000  -0.001  -0.000  -0.002  -0.000   0.001  -0.000   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   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0086: real time      0.0086
    FORNL :  cpu time      0.2906: real time      0.2913
    STRESS:  cpu time      2.8383: real time      2.8453
    FORCOR:  cpu time      0.4510: real time      0.4521
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   961.25751   961.25751   961.25751
  Ewald   -1385.67157   130.66740 -2876.63647  1051.44163  -286.73129   810.21803
  Hartree 21735.56898 23140.68998 20451.49634  1003.02415  -302.67646   745.87244
  E(xc)   -4581.48016 -4581.60920 -4580.68572     0.30227    -0.18625     0.26050
  Local  -35700.24031-38623.31208-32931.81711 -2058.58332   594.26451 -1555.54788
  n-local   423.19974   427.05193   413.77482    -2.54089     9.89735     2.44791
  augment  3759.89901  3760.18260  3762.20986     1.22731    -0.71473     0.65760
  Kinetic 14788.34665 14785.86300 14801.10231     5.12335   -13.93315    -3.93343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.87985     0.79115     0.70155    -0.00550    -0.08001    -0.02483
  in kB       0.59198     0.53230     0.47202    -0.00370    -0.05383    -0.01671
  external pressure =        0.53 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.30
      direct lattice vectors                 reciprocal lattice vectors
    13.766747043  0.058903960  0.026690780     0.072460220  0.041925051 -0.000415031
    -6.836087264 11.815532502  0.054013781    -0.000360252  0.084428267 -0.000511817
     0.032343745  0.088669647 14.603994932    -0.000131098 -0.000388887  0.068477066

  length of vectors
    13.766898932 13.650707486 14.604299929     0.083715983  0.084430587  0.068478296


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.123E+04 -.728E+03 0.315E+03   -.123E+04 0.735E+03 -.313E+03   0.409E+01 -.642E+01 -.193E+01
   -.193E+03 0.160E+03 -.190E+03   0.197E+03 -.154E+03 0.192E+03   -.374E+01 -.590E+01 -.145E+01
   -.243E+03 0.148E+03 -.165E+03   0.248E+03 -.140E+03 0.167E+03   -.547E+01 -.795E+01 -.223E+01
   0.257E+03 -.175E+03 0.107E+03   -.262E+03 0.167E+03 -.109E+03   0.534E+01 0.825E+01 0.201E+01
   -.940E+02 -.178E+03 0.252E+03   0.919E+02 0.173E+03 -.254E+03   0.211E+01 0.481E+01 0.204E+01
   0.273E+03 -.159E+03 0.178E+03   -.276E+03 0.151E+03 -.177E+03   0.302E+01 0.775E+01 -.146E+01
   0.136E+03 0.188E+03 0.315E+03   -.139E+03 -.194E+03 -.313E+03   0.235E+01 0.619E+01 -.192E+01
   -.298E+03 0.927E+02 -.241E+03   0.301E+03 -.870E+02 0.239E+03   -.281E+01 -.572E+01 0.248E+01
   -.243E+03 0.161E+03 -.241E+03   0.246E+03 -.153E+03 0.240E+03   -.300E+01 -.788E+01 0.139E+01
   -.187E+03 -.125E+03 0.140E+03   0.186E+03 0.123E+03 -.138E+03   0.664E+00 0.136E+01 -.109E+01
   0.286E+03 -.354E+02 0.163E+03   -.286E+03 0.351E+02 -.162E+03   -.383E+00 0.269E+00 -.104E+01
   -.755E+02 0.183E+03 0.167E+03   0.716E+02 -.186E+03 -.171E+03   0.381E+01 0.349E+01 0.383E+01
   -.290E+03 0.394E+02 -.132E+03   0.290E+03 -.393E+02 0.130E+03   0.523E+00 -.692E-01 0.124E+01
   0.796E+02 -.117E+03 -.848E+02   -.761E+02 0.119E+03 0.875E+02   -.350E+01 -.213E+01 -.274E+01
   0.182E+03 0.905E+02 -.794E+02   -.181E+03 -.891E+02 0.785E+02   -.719E+00 -.132E+01 0.879E+00
   -.398E+02 0.287E+03 0.124E+03   0.338E+02 -.285E+03 -.127E+03   0.589E+01 -.219E+01 0.311E+01
   -.232E+03 -.208E+03 0.118E+03   0.235E+03 0.205E+03 -.110E+03   -.371E+01 0.317E+01 -.816E+01
   -.218E+03 -.143E+03 0.275E+03   0.221E+03 0.143E+03 -.268E+03   -.258E+01 0.567E+00 -.769E+01
   -.546E+01 0.349E+03 0.246E+03   0.414E+01 -.342E+03 -.248E+03   0.131E+01 -.731E+01 0.132E+01
   -.195E+01 -.342E+03 -.229E+03   0.407E+01 0.333E+03 0.231E+03   -.212E+01 0.828E+01 -.162E+01
   0.238E+03 0.148E+03 -.275E+03   -.241E+03 -.147E+03 0.267E+03   0.280E+01 -.662E+00 0.809E+01
   0.527E+02 -.277E+03 -.194E+03   -.468E+02 0.275E+03 0.197E+03   -.597E+01 0.195E+01 -.357E+01
   0.160E+03 0.300E+03 -.347E+03   -.162E+03 -.296E+03 0.341E+03   0.225E+01 -.387E+01 0.648E+01
   -.541E+01 -.926E+02 -.656E+02   0.536E+01 0.931E+02 0.658E+02   0.240E-01 -.537E+00 -.177E+00
   -.124E+02 -.130E+03 -.120E+03   0.127E+02 0.128E+03 0.124E+03   -.278E+00 0.160E+01 -.450E+01
   0.148E+03 0.376E+02 -.101E+03   -.151E+03 -.381E+02 0.988E+02   0.354E+01 0.541E+00 0.270E+01
   0.134E+03 0.345E+02 -.784E+02   -.136E+03 -.327E+02 0.747E+02   0.236E+01 -.187E+01 0.389E+01
   0.679E+02 -.306E+02 -.346E+02   -.664E+02 0.327E+02 0.315E+02   -.161E+01 -.221E+01 0.320E+01
   -.701E+02 -.138E+03 -.154E+03   0.714E+02 0.137E+03 0.158E+03   -.127E+01 0.447E+00 -.482E+01
   -.948E+02 0.754E+02 -.653E+02   0.942E+02 -.751E+02 0.651E+02   0.588E+00 -.387E+00 0.275E+00
   0.222E+02 0.153E+03 0.500E+02   -.235E+02 -.153E+03 -.542E+02   0.136E+01 -.906E+00 0.440E+01
   -.132E+03 -.402E+02 0.437E+02   0.134E+03 0.383E+02 -.399E+02   -.248E+01 0.194E+01 -.397E+01
   0.133E+02 0.116E+03 0.123E+03   -.134E+02 -.114E+03 -.127E+03   0.172E+00 -.143E+01 0.466E+01
   0.166E+02 0.104E+03 0.874E+02   -.168E+02 -.104E+03 -.875E+02   0.123E+00 0.523E+00 0.116E+00
   -.155E+03 -.407E+02 0.110E+03   0.158E+03 0.411E+02 -.108E+03   -.348E+01 -.495E+00 -.265E+01
   0.920E+02 -.742E+02 0.875E+02   -.916E+02 0.738E+02 -.873E+02   -.398E+00 0.367E+00 -.264E+00
   -.106E+03 0.136E+02 0.708E+02   0.105E+03 -.155E+02 -.682E+02   0.173E+01 0.197E+01 -.270E+01
   -.157E+03 0.117E+02 -.205E+03   0.160E+03 -.367E+02 0.219E+03   -.317E+01 0.251E+02 -.142E+02
   -.129E+03 0.248E+01 -.285E+03   0.130E+03 -.312E+02 0.301E+03   -.115E+01 0.289E+02 -.154E+02
   0.186E+03 -.135E+03 -.320E+03   -.178E+03 0.148E+03 0.346E+03   -.746E+01 -.124E+02 -.256E+02
   -.228E+03 -.209E+02 0.214E+03   0.249E+03 0.221E+02 -.221E+03   -.208E+02 -.121E+01 0.748E+01
   0.158E+03 -.616E+01 0.156E+03   -.161E+03 0.337E+02 -.169E+03   0.359E+01 -.277E+02 0.131E+02
   0.158E+03 -.142E+03 -.268E+03   -.147E+03 0.157E+03 0.289E+03   -.104E+02 -.151E+02 -.204E+02
   -.784E+02 -.135E+03 0.152E+03   0.105E+03 0.124E+03 -.155E+03   -.264E+02 0.107E+02 0.245E+01
   0.222E+02 -.218E+03 -.240E+03   -.130E+01 0.237E+03 0.259E+03   -.210E+02 -.189E+02 -.186E+02
   0.161E+03 -.136E+02 0.230E+03   -.165E+03 0.381E+02 -.245E+03   0.333E+01 -.246E+02 0.150E+02
   0.129E+03 -.856E+01 0.299E+03   -.131E+03 0.373E+02 -.315E+03   0.125E+01 -.289E+02 0.159E+02
   -.208E+03 0.410E+02 -.336E+03   0.212E+03 -.681E+02 0.352E+03   -.410E+01 0.272E+02 -.159E+02
   -.261E+03 0.536E+02 0.196E+03   0.282E+03 -.507E+02 -.198E+03   -.212E+02 -.285E+01 0.205E+01
   0.209E+03 -.240E+02 -.188E+03   -.228E+03 0.216E+02 0.191E+03   0.189E+02 0.244E+01 -.279E+01
   -.149E+03 0.128E+03 0.226E+03   0.138E+03 -.144E+03 -.246E+03   0.102E+02 0.155E+02 0.201E+02
   0.246E+03 0.254E+02 -.269E+03   -.267E+03 -.266E+02 0.277E+03   0.210E+02 0.122E+01 -.850E+01
   -.452E+02 0.203E+03 0.267E+03   0.243E+02 -.219E+03 -.288E+03   0.210E+02 0.160E+02 0.206E+02
   0.835E+02 0.153E+03 -.120E+03   -.111E+03 -.144E+03 0.121E+03   0.280E+02 -.929E+01 -.173E+01
   -.231E+03 0.144E+03 0.349E+03   0.223E+03 -.158E+03 -.374E+03   0.782E+01 0.147E+02 0.249E+02
   -.171E+03 -.271E+03 0.944E+02   0.164E+03 0.302E+03 -.867E+02   0.701E+01 -.303E+02 -.775E+01
   -.168E+03 -.307E+03 0.485E+02   0.160E+03 0.339E+03 -.427E+02   0.787E+01 -.325E+02 -.579E+01
   0.407E+03 -.535E+02 -.751E+01   -.434E+03 0.391E+02 0.208E+02   0.275E+02 0.145E+02 -.133E+02
   -.211E+03 0.317E+03 -.164E+03   0.223E+03 -.330E+03 0.175E+03   -.127E+02 0.125E+02 -.115E+02
   -.180E+03 -.350E+03 0.360E+02   0.167E+03 0.382E+03 -.361E+02   0.135E+02 -.312E+02 0.156E+00
   0.386E+03 -.195E+03 0.266E+01   -.413E+03 0.193E+03 0.116E+02   0.271E+02 0.182E+01 -.143E+02
   -.211E+03 0.243E+03 -.138E+03   0.221E+03 -.254E+03 0.149E+03   -.986E+01 0.109E+02 -.109E+02
   0.239E+03 -.293E+03 0.748E+02   -.266E+03 0.293E+03 -.604E+02   0.270E+02 0.753E-01 -.144E+02
   -.583E+02 0.285E+03 0.461E+02   0.790E+02 -.289E+03 -.313E+02   -.208E+02 0.401E+01 -.149E+02
   0.218E+03 -.315E+03 0.139E+03   -.231E+03 0.328E+03 -.151E+03   0.124E+02 -.126E+02 0.122E+02
   -.392E+03 0.208E+03 -.355E+02   0.422E+03 -.205E+03 0.243E+02   -.304E+02 -.293E+01 0.112E+02
   0.201E+03 -.102E+03 0.203E+03   -.211E+03 0.110E+03 -.213E+03   0.101E+02 -.834E+01 0.985E+01
   0.663E+02 -.300E+03 -.188E+02   -.875E+02 0.307E+03 0.310E+01   0.213E+02 -.681E+01 0.158E+02
   -.385E+03 0.509E+02 0.185E+02   0.410E+03 -.358E+02 -.315E+02   -.253E+02 -.151E+02 0.130E+02
   -.380E+03 0.188E+03 -.246E+02   0.407E+03 -.187E+03 0.886E+01   -.268E+02 -.375E+00 0.157E+02
   0.138E+03 0.363E+03 -.165E+03   -.126E+03 -.394E+03 0.164E+03   -.122E+02 0.310E+02 0.114E+01
   0.192E+03 0.284E+03 -.770E+02   -.185E+03 -.315E+03 0.690E+02   -.676E+01 0.304E+02 0.796E+01
   0.168E+03 0.276E+03 -.357E+02   -.160E+03 -.309E+03 0.305E+02   -.807E+01 0.329E+02 0.521E+01
   0.880E+02 -.106E+03 -.305E+03   -.669E+02 0.111E+03 0.328E+03   -.212E+02 -.586E+01 -.239E+02
   0.509E+02 -.243E+03 -.335E+03   -.276E+02 0.255E+03 0.355E+03   -.234E+02 -.120E+02 -.198E+02
   0.102E+03 0.107E+03 -.319E+03   -.114E+03 -.864E+02 0.337E+03   0.116E+02 -.208E+02 -.183E+02
   -.276E+02 0.274E+03 0.284E+03   0.362E+01 -.288E+03 -.308E+03   0.240E+02 0.137E+02 0.239E+02
   -.110E+03 -.141E+03 0.214E+03   0.125E+03 0.119E+03 -.228E+03   -.146E+02 0.222E+02 0.145E+02
   0.105E+03 0.144E+03 -.285E+03   -.119E+03 -.122E+03 0.300E+03   0.148E+02 -.214E+02 -.145E+02
   -.698E+02 0.137E+03 0.330E+03   0.478E+02 -.143E+03 -.352E+03   0.221E+02 0.571E+01 0.229E+02
   0.115E+03 0.870E+02 -.187E+03   -.136E+03 -.730E+02 0.199E+03   0.212E+02 -.141E+02 -.118E+02
   -.134E+03 -.115E+03 0.230E+03   0.153E+03 0.999E+02 -.242E+03   -.196E+02 0.150E+02 0.123E+02
   -.109E+03 -.112E+03 0.337E+03   0.122E+03 0.923E+02 -.356E+03   -.132E+02 0.197E+02 0.197E+02
   0.216E+02 -.262E+03 -.362E+03   0.284E+01 0.277E+03 0.386E+03   -.245E+02 -.147E+02 -.234E+02
   -.477E+02 0.240E+03 0.351E+03   0.248E+02 -.253E+03 -.372E+03   0.230E+02 0.131E+02 0.206E+02
   0.236E+03 -.967E+02 0.374E+03   -.248E+03 0.941E+02 -.396E+03   0.121E+02 0.256E+01 0.219E+02
   -.197E+03 0.745E+02 -.366E+03   0.207E+03 -.726E+02 0.386E+03   -.994E+01 -.182E+01 -.191E+02
   0.445E+02 0.215E+01 0.505E+03   -.553E+02 -.248E+01 -.527E+03   0.109E+02 0.351E+00 0.227E+02
   0.180E+03 -.168E+02 0.301E+03   -.175E+03 0.367E+02 -.322E+03   -.486E+01 -.200E+02 0.218E+02
   -.200E+03 0.316E+02 -.287E+03   0.198E+03 -.526E+02 0.310E+03   0.201E+01 0.210E+02 -.226E+02
   -.230E+03 0.927E+02 -.407E+03   0.242E+03 -.906E+02 0.429E+03   -.125E+02 -.211E+01 -.221E+02
   0.138E+03 -.242E+03 -.689E+02   -.142E+03 0.257E+03 0.485E+02   0.378E+01 -.144E+02 0.205E+02
   0.144E+03 -.302E+03 -.217E+03   -.150E+03 0.319E+03 0.210E+03   0.674E+01 -.170E+02 0.759E+01
   0.144E+03 0.276E+03 -.815E+02   -.144E+03 -.292E+03 0.555E+02   0.207E+00 0.161E+02 0.261E+02
   -.490E+03 0.357E+02 0.505E+02   0.512E+03 -.405E+02 -.580E+02   -.222E+02 0.474E+01 0.749E+01
   0.182E+03 0.342E+03 -.149E+02   -.188E+03 -.367E+03 -.953E+01   0.609E+01 0.242E+02 0.245E+02
   0.830E+02 0.270E+03 0.123E+02   -.848E+02 -.295E+03 -.345E+02   0.180E+01 0.246E+02 0.223E+02
   -.372E+03 0.610E+02 -.685E+02   0.397E+03 -.673E+02 0.499E+02   -.249E+02 0.636E+01 0.187E+02
   -.403E+03 0.492E+02 0.103E+03   0.420E+03 -.529E+02 -.110E+03   -.171E+02 0.367E+01 0.724E+01
   -.485E+02 -.282E+03 -.235E+03   0.492E+02 0.294E+03 0.228E+03   -.666E+00 -.117E+02 0.760E+01
   0.429E+03 -.497E+02 -.119E+03   -.447E+03 0.538E+02 0.126E+03   0.180E+02 -.410E+01 -.728E+01
   -.894E+02 0.315E+03 0.162E+03   0.897E+02 -.332E+03 -.154E+03   -.281E+00 0.170E+02 -.824E+01
   0.397E+03 0.120E+03 -.144E+03   -.416E+03 -.114E+03 0.152E+03   0.198E+02 -.572E+01 -.763E+01
   0.373E+03 -.739E+02 0.104E+03   -.398E+03 0.806E+02 -.855E+02   0.252E+02 -.667E+01 -.185E+02
   -.140E+03 0.249E+03 0.982E+02   0.145E+03 -.263E+03 -.778E+02   -.516E+01 0.142E+02 -.205E+02
   -.136E+03 0.274E+03 0.202E+03   0.142E+03 -.290E+03 -.195E+03   -.622E+01 0.160E+02 -.765E+01
   -.177E+03 -.344E+03 -.768E+01   0.183E+03 0.369E+03 0.315E+02   -.577E+01 -.250E+02 -.239E+02
   -.105E+03 -.258E+03 0.580E+02   0.107E+03 0.281E+03 -.353E+02   -.155E+01 -.229E+02 -.227E+02
   -.155E+03 -.271E+03 0.674E+02   0.156E+03 0.286E+03 -.414E+02   -.953E+00 -.151E+02 -.261E+02
 -----------------------------------------------------------------------------------------------
   0.392E+01 0.222E+01 0.776E-01   -.426E-12 0.142E-11 0.109E-11   -.413E+01 -.215E+01 0.299E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.39501      6.69372      3.97269         0.045835      0.015440     -0.028576
      1.53628      5.25993     11.34467        -0.001077      0.031091     -0.007168
      8.45678      1.28901      6.42603         0.031420      0.054664     -0.028743
     -1.48701     10.66520      8.25158        -0.042327     -0.023471      0.015125
      5.43513      6.71070      3.37795        -0.048721     -0.042827     -0.022680
     -3.01933      8.00974      8.13830        -0.020252      0.020618     -0.022005
      3.83437      4.09749      3.37101         0.045323      0.078305     -0.000500
      3.18907      7.88358     11.32534         0.015062     -0.025091     -0.004708
      9.97480      3.94421      6.56227        -0.012452     -0.031761      0.010638
     -3.66755     11.88109     13.12702        -0.002425      0.003207     -0.007588
     -1.51566      2.77227     13.03521        -0.015851      0.007355      0.013620
      5.38528      9.18474     13.21639        -0.002652     -0.019731      0.028495
     -5.25503      9.17698      1.63645        -0.039340     -0.003740     -0.001902
      1.57421      2.77048      1.52397        -0.001528     -0.028746     -0.029603
     10.63441      0.08788      1.55151        -0.038804      0.012696     -0.008408
     -1.51304      5.27848      8.18318        -0.016022     -0.028464      0.008374
      3.15633      7.85993      8.25084        -0.000358      0.025307     -0.000599
     10.01262      3.92242      3.39543        -0.006553     -0.004368     -0.032506
      5.34992      1.37120      3.38414        -0.007316     -0.020519      0.009017
      1.65434     10.64292     11.28128        -0.002756      0.009141     -0.012159
     -3.04632      8.04860     11.29079         0.001382      0.005991      0.014486
      8.48086      6.66947      6.51254        -0.012516      0.010770      0.040413
      3.82012      4.11223      6.48533        -0.011779     -0.084805     -0.014921
     -1.49834      2.70072      1.61816        -0.026755      0.024217      0.003539
     -1.43883     10.74416     11.37358        -0.012708     -0.002790      0.018656
     -1.48327      5.31606     11.39079        -0.006843     -0.006549     -0.007373
      5.39201      1.32205      6.48400        -0.022678      0.017664     -0.024529
      5.44998      9.20843      1.72101         0.002127      0.006692     -0.001709
      5.43326      6.76373      6.53154         0.014079      0.017371      0.014247
     -3.69374     11.83399      1.59153         0.006972      0.010924      0.006450
      1.53684      5.16989      8.21903         0.002861      0.011849     -0.008902
      1.57682     10.63827      8.18777         0.038182     -0.047610      0.002238
      8.41551      1.23127      3.29694         0.008184      0.026399     -0.009682
      8.47491      9.26819     13.08217         0.006105      0.012287     -0.011266
      8.44833      6.64161      3.30025        -0.007566     -0.036834     -0.006892
     10.67072      0.15507     13.09038         0.004446      0.010759      0.025648
      1.55214      2.79491     12.99798         0.000064     -0.015497      0.009127
     11.78911      1.32779      1.92395         0.011309      0.007837      0.022557
     -1.89452      9.33748     11.68810         0.005360      0.011255      0.005275
      0.00982      5.50667     11.86438         0.004782      0.004409      0.006310
     -1.83256      6.94405      7.96020        -0.000600      0.029795      0.009600
      1.97341      6.60129      7.95095         0.008997      0.012340      0.014474
      6.89016      1.56031      6.83397        -0.005169      0.010741      0.025031
      4.89284     10.87112     13.13314        -0.003845      0.004251      0.023297
      6.86136      9.61912      2.11576         0.012595     -0.025504      0.026673
     -4.81502     10.63850     12.74975        -0.011973     -0.008401     -0.026824
      8.86585      2.63834      2.97634        -0.010232     -0.030527     -0.016713
      5.00596      5.34054      6.86417         0.040209      0.007697      0.021775
      5.04144      3.03856      3.34190         0.006380      0.020460      0.025818
      2.02096      8.99397     11.36403        -0.012137      0.001035     -0.008377
      0.07777     10.39412      7.84863         0.011207      0.001396     -0.028603
      8.78581      5.00321      6.76609        -0.013570     -0.005611     -0.011256
      0.13742      2.45269     12.55190         0.004669      0.000623     -0.025269
      2.03861      1.07190      1.55442        -0.013498     -0.000167     -0.012798
      6.95230      6.41061      2.85362        -0.010096      0.023191     -0.020736
     11.39624      3.77051      2.36330         0.029282     -0.024210     -0.022787
     -2.30779     11.78905     12.04355         0.012292     -0.000573     -0.014398
     -2.07860      4.18049     12.20473        -0.005342      0.013805     -0.002637
     11.21612      4.18558      7.52210        -0.006529      0.003009     -0.003558
      4.43179      7.77562      7.05475        -0.001113      0.012555     -0.005770
      4.89151      0.24229      7.46905        -0.015979      0.010614      0.004636
      4.34416      8.15216     12.38436        -0.005072     -0.000359      0.009058
      4.95670      8.11407      2.70962        -0.067563     -0.002778      0.028370
      4.29213      0.38949      2.45382        -0.035386      0.000504     -0.024596
     -4.24582      7.76679      7.16081         0.006173     -0.004780      0.000563
      2.10393      3.91474     12.07104         0.029363     -0.012538     -0.003039
      2.65349      3.75680      2.36609         0.028266     -0.004345     -0.010404
      2.68058     11.67212     12.20523         0.017247     -0.002894      0.008799
      9.00037      7.80502      2.49941         0.027106      0.016367     -0.014849
      2.07323     11.69665      7.17610         0.015624     -0.007639     -0.014588
      2.52805      4.16789      7.65069         0.013474     -0.020301      0.013189
     -4.42813      8.19365     12.33073        -0.019407      0.001772      0.015970
      9.28603      0.18292      2.64116         0.007983     -0.025538      0.010816
     -0.06384      2.84180      2.09872        -0.017763     -0.001267      0.024449
      0.00340     10.96515     11.75976        -0.004324      0.000693      0.017301
     -2.20279      6.59336     11.73796         0.010591     -0.013154     -0.002010
      0.15141      4.91392      7.69551         0.013096     -0.013426      0.000738
      2.33279      9.37823      7.91838         0.009032      0.007967      0.000324
      4.62935      2.57557      6.77561        -0.011381      0.020527     -0.016152
      7.03014      9.12774     12.63796         0.011802     -0.007273     -0.001089
      4.49618     10.35970      1.91189         0.002022     -0.024321      0.002888
      2.46735      1.61505     12.78060         0.006709      0.012682      0.002897
      9.19833      5.38991      2.92196        -0.013422      0.002189      0.012840
      6.82334      7.04484      7.02993         0.003386     -0.005569      0.006166
      6.97874      1.00435      2.89347         0.035040     -0.004638     -0.028830
     -2.38479      9.49845      7.73361        -0.008905     -0.003400     -0.001594
      2.47112      6.45764     11.74015         0.012001      0.008907      0.005190
      4.46541      5.55469      2.89010        -0.008991      0.024550     -0.001532
     11.30072      1.46200     12.62542        -0.002076     -0.016234     -0.007378
     -4.25718     10.50716      2.08415         0.011452     -0.000835      0.025671
      9.35604      2.44728      6.96196         0.003037      0.010887      0.001254
     -1.58750      2.98362      0.12181        -0.001727     -0.009479     -0.003756
     -1.57142     11.00322      9.83132         0.007463     -0.002468      0.013642
     -1.47490      4.97230      9.93005         0.005650     -0.001112      0.033092
      3.76057      7.74249      9.83026         0.017402     -0.010584     -0.008064
      5.25978      0.80751      5.07360         0.028362     -0.013790      0.019844
      5.39875      8.64206      0.31910         0.004751     -0.027530      0.004197
     -3.15024     11.67295      0.16562         0.006147     -0.023128      0.017243
     10.42059      3.83218      5.02657         0.002982     -0.021599      0.012700
      5.45227      6.93483      4.97475         0.004070     -0.010087     -0.027122
     -3.48599      8.13940      9.66663        -0.011110      0.011036     -0.006800
      1.53195      4.91587      9.76361         0.000378     -0.002291      0.002284
      3.28749      4.29722      4.87566         0.020195      0.006279     -0.019822
     10.11639      0.31578     14.51354        -0.006275      0.010429      0.004438
      8.60124      9.00447     14.58039         0.003040      0.017912     -0.004616
      8.53385      0.98441      4.84009        -0.017605      0.017271     -0.007750
      1.71263     11.18916      9.58378        -0.008521      0.024026      0.012121
      1.58650      3.30910     14.42074         0.002525      0.017699      0.005811
      8.45390      6.96029      4.76682        -0.026602      0.011699     -0.021238
 -----------------------------------------------------------------------------------
    total drift:                               -0.214309      0.073004      0.376411


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.67731878 eV

  energy  without entropy=    -1008.67731878  energy(sigma->0) =    -1008.67731878
 
 d Force = 0.1758397E-02[-0.172E-03, 0.369E-02]  d Energy = 0.2799527E-02-0.104E-02
 d Force =-0.7459148E+00[-0.757E+00,-0.735E+00]  d Ewald  =-0.5342569E+00-0.212E+00


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


    POTLOK:  cpu time      2.2512: real time      2.2567


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


 stress matrix after NEB project (eV)
      0.87985     -0.00308     -0.02483
     -0.00550      0.79115     -0.08171
     -0.02420     -0.08001      0.70155
  FORCES: max atom, RMS     0.090477    0.031964
  FORCE total and by dimension    0.333719    0.084805
  Stress total and by dimension    1.380776    0.879850
 Conjugate gradient step on ions:
 trial-energy change:   -0.002800  1 .order   -0.001688   -0.003642    0.000266
  (g-gl).g = 0.829E-02      g.g   = 0.979E-02  gl.gl    = 0.797E-02
 g(Force)  = 0.935E-02   g(Stress)= 0.442E-03 ortho     = 0.971E-03
 gamma     =   1.03979
 trial     =   0.33708
 opt step  =   0.32845  (harmonic =   0.31410) maximal distance =0.00564865
 next E    = -1008.677322   (d E  =  -0.00280)


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


    WAVPRE:  cpu time      0.0202: real time      0.0205
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45226.80 KBytes
  max/ min on nodes  :       1618.12        997.84

    ORTHCH:  cpu time      0.1725: real time      0.1729
    POTLOK:  cpu time      2.4568: real time      2.4628
    EDDIAG:  cpu time      0.5632: real time      0.5646
     LOOP+:  cpu time    110.0300: real time    110.3140


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      3.2191: real time      3.2271
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2268: real time      3.2349

 eigenvalue-minimisations  :  3310
 total energy-change (2. order) :-0.1069331E-03  (-0.2702728E-03)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3943012 magnetization       0.0525904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25470823
  Ewald energy   TEWEN  =     -4131.31778462
  -Hartree energ DENC   =    -65327.66311007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.88620096
  PAW double counting   =     84531.19054700   -91965.22937428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.07544523
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67741641 eV

  energy without entropy =    -1008.67741641  energy(sigma->0) =    -1008.67741641


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




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


    TRIAL :  cpu time      2.5532: real time      2.5596
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5542: real time      2.5610

 eigenvalue-minimisations  :  2330
 total energy-change (2. order) :-0.8320407E-05  (-0.8319980E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3943012 magnetization       0.0525904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25470823
  Ewald energy   TEWEN  =     -4131.31778462
  -Hartree energ DENC   =    -65327.66311007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.88620096
  PAW double counting   =     84531.19054700   -91965.22937428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.07545355
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67742473 eV

  energy without entropy =    -1008.67742473  energy(sigma->0) =    -1008.67742473


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




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


    TRIAL :  cpu time      2.0922: real time      2.0975
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0933: real time      2.0990

 eigenvalue-minimisations  :  1850
 total energy-change (2. order) :-0.9584764E-06  (-0.9593284E-06)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3943012 magnetization       0.0525904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25470823
  Ewald energy   TEWEN  =     -4131.31778462
  -Hartree energ DENC   =    -65327.66311007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.88620096
  PAW double counting   =     84531.19054700   -91965.22937428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.07545451
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67742569 eV

  energy without entropy =    -1008.67742569  energy(sigma->0) =    -1008.67742569


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




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


    TRIAL :  cpu time      1.8641: real time      1.8687
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8652: real time      1.8700

 eigenvalue-minimisations  :  1530
 total energy-change (2. order) :-0.1953595E-06  (-0.1946955E-06)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3943012 magnetization       0.0525904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25470823
  Ewald energy   TEWEN  =     -4131.31778462
  -Hartree energ DENC   =    -65327.66311007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.88620096
  PAW double counting   =     84531.19054700   -91965.22937428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.07545471
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67742588 eV

  energy without entropy =    -1008.67742588  energy(sigma->0) =    -1008.67742588


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




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


    TRIAL :  cpu time      1.6963: real time      1.7005
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      1.8486: real time      1.8535

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.1181616E-06  (-0.1183286E-06)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3757832 magnetization       0.0525987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25470823
  Ewald energy   TEWEN  =     -4131.31778462
  -Hartree energ DENC   =    -65327.66311007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.88620096
  PAW double counting   =     84531.19054700   -91965.22937428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.07545483
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67742600 eV

  energy without entropy =    -1008.67742600  energy(sigma->0) =    -1008.67742600


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4725: real time      0.4737
    SETDIJ:  cpu time      1.7601: real time      1.7643
    TRIAL :  cpu time      2.0013: real time      2.0065
    CORREC:  cpu time      3.2278: real time      3.2360
    CHARGE:  cpu time      0.1528: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.6158: real time      7.6350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7546434E-04  (-0.6114032E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3776084 magnetization       0.0525684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25470823
  Ewald energy   TEWEN  =     -4131.31778462
  -Hartree energ DENC   =    -65326.61375624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.80006078
  PAW double counting   =     84535.55101921   -91969.18989472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.43854477
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67735054 eV

  energy without entropy =    -1008.67735054  energy(sigma->0) =    -1008.67735054


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




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


    POTLOK:  cpu time      0.4714: real time      0.4725
    SETDIJ:  cpu time      1.8151: real time      1.8195
    TRIAL :  cpu time      1.8736: real time      1.8786
    CORREC:  cpu time      2.7690: real time      2.7757
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.0817: real time      7.0996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8529707E-05  ( 0.1401240E-04)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3835207 magnetization       0.0525169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25470823
  Ewald energy   TEWEN  =     -4131.31778462
  -Hartree energ DENC   =    -65326.82018883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.81110342
  PAW double counting   =     84535.40976230   -91969.13729541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.15450575
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67735907 eV

  energy without entropy =    -1008.67735907  energy(sigma->0) =    -1008.67735907


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4692: real time      0.4704
    SETDIJ:  cpu time      1.8105: real time      1.8149
    TRIAL :  cpu time      1.9372: real time      1.9423
    CORREC:  cpu time      3.2483: real time      3.2566
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.6192: real time      7.6387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4538876E-04  (-0.8857116E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3845550 magnetization       0.0525411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25470823
  Ewald energy   TEWEN  =     -4131.31778462
  -Hartree energ DENC   =    -65327.26987075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.84516331
  PAW double counting   =     84533.84441900   -91967.69162902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.61925221
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67740445 eV

  energy without entropy =    -1008.67740445  energy(sigma->0) =    -1008.67740445


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4704: real time      0.4716
    SETDIJ:  cpu time      1.8964: real time      1.9009
    TRIAL :  cpu time      1.9159: real time      1.9209
    CORREC:  cpu time      3.1595: real time      3.1674
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.5960: real time      7.6151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1686050E-04  (-0.5542360E-06)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3844824 magnetization       0.0525490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25470823
  Ewald energy   TEWEN  =     -4131.31778462
  -Hartree energ DENC   =    -65327.30877008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85372451
  PAW double counting   =     84533.03763822   -91966.83229538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.64148381
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67742131 eV

  energy without entropy =    -1008.67742131  energy(sigma->0) =    -1008.67742131


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4705: real time      0.4717
    SETDIJ:  cpu time      1.8254: real time      1.8298
    TRIAL :  cpu time      1.8580: real time      1.8629
    CORREC:  cpu time      3.2052: real time      3.2132
    EDDIAG:  cpu time      0.5448: real time      0.5462
    CHARGE:  cpu time      0.1609: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      8.0657: real time      8.0864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1953435E-05  (-0.6656938E-06)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3843194 magnetization       0.0525559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25470823
  Ewald energy   TEWEN  =     -4131.31778462
  -Hartree energ DENC   =    -65327.33715597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85549983
  PAW double counting   =     84533.01030302   -91966.80101840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.61881306
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67741936 eV

  energy without entropy =    -1008.67741936  energy(sigma->0) =    -1008.67741936


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


  average scaling for gradient   0.7281


 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 -85.8093       2 -53.8244       3 -54.2193       4 -54.2041       5 -53.9713
       6 -51.6963       7 -52.2372       8 -51.9574       9 -51.7202      10-106.0146
      11-105.8691      12-105.4432      13-105.8811      14-105.5164      15-105.9899
      16-104.7643      17-105.6382      18-105.3659      19-105.7438      20-105.6788
      21-105.3635      22-104.7683      23-105.7775      24 -84.9130      25 -85.5246
      26 -85.2150      27 -86.1108      28 -85.4384      29 -85.2400      30 -85.0578
      31 -85.2356      32 -86.0650      33 -85.5351      34 -84.8912      35 -85.2216
      36 -85.0345      37 -85.4247      38-125.3180      39-125.5255      40-126.2436
      41-123.5162      42-125.3983      43-126.8912      44-125.2676      45-125.5751
      46-125.3017      47-125.5430      48-125.4225      49-124.1930      50-123.9630
      51-126.8627      52-123.5340      53-125.5684      54-125.2767      55-126.2362
      56-125.0692      57-125.5976      58-125.3658      59-123.4548      60-125.3280
      61-126.7883      62-123.8123      63-126.3328      64-125.3893      65-123.4347
      66-126.2543      67-124.0614      68-125.3352      69-125.3900      70-126.7723
      71-125.3893      72-125.0548      73-125.6037      74-125.1089      75-125.5449
      76-125.3402      77-125.0498      78-125.9214      79-125.9903      80-125.0571
      81-125.6418      82-125.6442      83-125.3265      84-125.0381      85-125.5793
      86-125.0954      87-125.0336      88-125.3579      89-125.2854      90-125.3193
      91-125.1207      92-125.2958      93-126.6196      94-125.1721      95-123.8154
      96-125.9638      97-125.4599      98-125.3575      99-123.7163     100-126.3546
     101-123.6782     102-126.2849     103-124.2197     104-125.3309     105-125.2741
     106-126.6425     107-125.9289     108-125.4576     109-125.1903
 
 
 
 E-fermi :   1.1481     XC(G=0):  -6.4969     alpha+bet : -5.9056

 Fermi energy:         1.1481325090

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1674      1.00000
      2    -140.1515      1.00000
      3    -139.9212      1.00000
      4    -139.7723      1.00000
      5    -138.1744      1.00000
      6    -137.8937      1.00000
      7    -137.6548      1.00000
      8    -137.6291      1.00000
      9    -113.1167      1.00000
     10    -106.8381      1.00000
     11    -106.8141      1.00000
     12    -106.7044      1.00000
     13    -106.6929      1.00000
     14    -106.6026      1.00000
     15    -106.5679      1.00000
     16    -106.5023      1.00000
     17    -106.4615      1.00000
     18    -106.3395      1.00000
     19    -106.2657      1.00000
     20    -106.1885      1.00000
     21    -106.1864      1.00000
     22    -105.5924      1.00000
     23    -105.5875      1.00000
     24     -94.4170      1.00000
     25     -94.4011      1.00000
     26     -94.3993      1.00000
     27     -94.3841      1.00000
     28     -94.3352      1.00000
     29     -94.3195      1.00000
     30     -94.1626      1.00000
     31     -94.1520      1.00000
     32     -94.1047      1.00000
     33     -94.0123      1.00000
     34     -94.0018      1.00000
     35     -93.9520      1.00000
     36     -92.4214      1.00000
     37     -92.3789      1.00000
     38     -92.3667      1.00000
     39     -92.1401      1.00000
     40     -92.1003      1.00000
     41     -92.0854      1.00000
     42     -91.9134      1.00000
     43     -91.8891      1.00000
     44     -91.8520      1.00000
     45     -91.8412      1.00000
     46     -91.8269      1.00000
     47     -91.8166      1.00000
     48     -69.0427      1.00000
     49     -69.0323      1.00000
     50     -69.0019      1.00000
     51     -66.5782      1.00000
     52     -66.5664      1.00000
     53     -66.5576      1.00000
     54     -66.5531      1.00000
     55     -66.5420      1.00000
     56     -66.5340      1.00000
     57     -66.4467      1.00000
     58     -66.4356      1.00000
     59     -66.4345      1.00000
     60     -66.4240      1.00000
     61     -66.4181      1.00000
     62     -66.4066      1.00000
     63     -66.3545      1.00000
     64     -66.3374      1.00000
     65     -66.3224      1.00000
     66     -66.3003      1.00000
     67     -66.2976      1.00000
     68     -66.2685      1.00000
     69     -66.2588      1.00000
     70     -66.2322      1.00000
     71     -66.2142      1.00000
     72     -66.2017      1.00000
     73     -66.2015      1.00000
     74     -66.1554      1.00000
     75     -66.0963      1.00000
     76     -66.0761      1.00000
     77     -66.0330      1.00000
     78     -66.0214      1.00000
     79     -66.0053      1.00000
     80     -65.9588      1.00000
     81     -65.9440      1.00000
     82     -65.9422      1.00000
     83     -65.9229      1.00000
     84     -65.9197      1.00000
     85     -65.8855      1.00000
     86     -65.8838      1.00000
     87     -65.3620      1.00000
     88     -65.3588      1.00000
     89     -65.3251      1.00000
     90     -65.3174      1.00000
     91     -65.2744      1.00000
     92     -65.2710      1.00000
     93     -25.6833      1.00000
     94     -25.3715      1.00000
     95     -24.9727      1.00000
     96     -24.9573      1.00000
     97     -24.9415      1.00000
     98     -24.8896      1.00000
     99     -24.6697      1.00000
    100     -24.6435      1.00000
    101     -24.5350      1.00000
    102     -24.5056      1.00000
    103     -24.3459      1.00000
    104     -24.3095      1.00000
    105     -24.2013      1.00000
    106     -24.1689      1.00000
    107     -23.9341      1.00000
    108     -23.3510      1.00000
    109     -23.3226      1.00000
    110     -23.1745      1.00000
    111     -23.1255      1.00000
    112     -22.9483      1.00000
    113     -22.8929      1.00000
    114     -22.8552      1.00000
    115     -22.6857      1.00000
    116     -22.6474      1.00000
    117     -22.5941      1.00000
    118     -22.5580      1.00000
    119     -22.4927      1.00000
    120     -22.4656      1.00000
    121     -22.3796      1.00000
    122     -22.3336      1.00000
    123     -22.2628      1.00000
    124     -22.2497      1.00000
    125     -22.2452      1.00000
    126     -22.2142      1.00000
    127     -22.1944      1.00000
    128     -22.1713      1.00000
    129     -22.1470      1.00000
    130     -22.0538      1.00000
    131     -22.0285      1.00000
    132     -21.9991      1.00000
    133     -21.9815      1.00000
    134     -21.9812      1.00000
    135     -21.9758      1.00000
    136     -21.9530      1.00000
    137     -21.9404      1.00000
    138     -21.9159      1.00000
    139     -21.9078      1.00000
    140     -21.8890      1.00000
    141     -21.8833      1.00000
    142     -21.8632      1.00000
    143     -21.8405      1.00000
    144     -21.8100      1.00000
    145     -21.8004      1.00000
    146     -21.7641      1.00000
    147     -21.7516      1.00000
    148     -21.7438      1.00000
    149     -21.7262      1.00000
    150     -21.6956      1.00000
    151     -21.6803      1.00000
    152     -21.6506      1.00000
    153     -20.9920      1.00000
    154     -20.7337      1.00000
    155     -20.5578      1.00000
    156     -20.4518      1.00000
    157     -20.3051      1.00000
    158     -20.2592      1.00000
    159     -20.0313      1.00000
    160     -19.9928      1.00000
    161     -19.8234      1.00000
    162     -19.7485      1.00000
    163     -19.7197      1.00000
    164     -19.5416      1.00000
    165     -14.1269      1.00000
    166     -13.3504      1.00000
    167     -13.2720      1.00000
    168     -13.1990      1.00000
    169     -13.0337      1.00000
    170     -12.6035      1.00000
    171     -12.2084      1.00000
    172     -12.1480      1.00000
    173     -12.0952      1.00000
    174     -12.0638      1.00000
    175     -11.8309      1.00000
    176     -11.7947      1.00000
    177     -11.7783      1.00000
    178     -11.5239      1.00000
    179     -11.3918      1.00000
    180     -10.8448      1.00000
    181     -10.7879      1.00000
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    520       9.4388      0.00000
 Fermi energy:         1.1481325090

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1674      1.00000
      2    -140.1515      1.00000
      3    -139.9210      1.00000
      4    -139.7722      1.00000
      5    -138.1744      1.00000
      6    -137.8937      1.00000
      7    -137.6548      1.00000
      8    -137.6290      1.00000
      9    -113.0624      1.00000
     10    -106.8381      1.00000
     11    -106.8141      1.00000
     12    -106.7044      1.00000
     13    -106.6929      1.00000
     14    -106.6027      1.00000
     15    -106.5679      1.00000
     16    -106.5023      1.00000
     17    -106.4615      1.00000
     18    -106.3395      1.00000
     19    -106.2657      1.00000
     20    -106.1885      1.00000
     21    -106.1864      1.00000
     22    -105.5924      1.00000
     23    -105.5875      1.00000
     24     -94.4170      1.00000
     25     -94.4010      1.00000
     26     -94.3993      1.00000
     27     -94.3842      1.00000
     28     -94.3352      1.00000
     29     -94.3195      1.00000
     30     -94.1624      1.00000
     31     -94.1518      1.00000
     32     -94.1043      1.00000
     33     -94.0123      1.00000
     34     -94.0019      1.00000
     35     -93.9520      1.00000
     36     -92.4211      1.00000
     37     -92.3785      1.00000
     38     -92.3664      1.00000
     39     -92.1401      1.00000
     40     -92.1003      1.00000
     41     -92.0854      1.00000
     42     -91.9134      1.00000
     43     -91.8891      1.00000
     44     -91.8520      1.00000
     45     -91.8412      1.00000
     46     -91.8269      1.00000
     47     -91.8166      1.00000
     48     -69.0436      1.00000
     49     -68.9782      1.00000
     50     -68.9534      1.00000
     51     -66.5782      1.00000
     52     -66.5664      1.00000
     53     -66.5576      1.00000
     54     -66.5531      1.00000
     55     -66.5420      1.00000
     56     -66.5340      1.00000
     57     -66.4468      1.00000
     58     -66.4356      1.00000
     59     -66.4345      1.00000
     60     -66.4240      1.00000
     61     -66.4181      1.00000
     62     -66.4066      1.00000
     63     -66.3547      1.00000
     64     -66.3376      1.00000
     65     -66.3224      1.00000
     66     -66.3006      1.00000
     67     -66.2977      1.00000
     68     -66.2686      1.00000
     69     -66.2588      1.00000
     70     -66.2322      1.00000
     71     -66.2142      1.00000
     72     -66.2017      1.00000
     73     -66.2015      1.00000
     74     -66.1554      1.00000
     75     -66.0963      1.00000
     76     -66.0761      1.00000
     77     -66.0330      1.00000
     78     -66.0215      1.00000
     79     -66.0053      1.00000
     80     -65.9588      1.00000
     81     -65.9440      1.00000
     82     -65.9422      1.00000
     83     -65.9229      1.00000
     84     -65.9197      1.00000
     85     -65.8855      1.00000
     86     -65.8838      1.00000
     87     -65.3620      1.00000
     88     -65.3588      1.00000
     89     -65.3250      1.00000
     90     -65.3174      1.00000
     91     -65.2744      1.00000
     92     -65.2710      1.00000
     93     -25.6835      1.00000
     94     -25.3716      1.00000
     95     -24.9747      1.00000
     96     -24.9586      1.00000
     97     -24.9421      1.00000
     98     -24.8896      1.00000
     99     -24.6723      1.00000
    100     -24.6443      1.00000
    101     -24.5363      1.00000
    102     -24.5070      1.00000
    103     -24.3460      1.00000
    104     -24.3096      1.00000
    105     -24.2013      1.00000
    106     -24.1690      1.00000
    107     -23.9342      1.00000
    108     -23.3512      1.00000
    109     -23.3226      1.00000
    110     -23.1817      1.00000
    111     -23.1258      1.00000
    112     -22.9486      1.00000
    113     -22.8930      1.00000
    114     -22.8553      1.00000
    115     -22.6864      1.00000
    116     -22.6484      1.00000
    117     -22.5996      1.00000
    118     -22.5584      1.00000
    119     -22.4954      1.00000
    120     -22.4671      1.00000
    121     -22.3801      1.00000
    122     -22.3337      1.00000
    123     -22.2639      1.00000
    124     -22.2501      1.00000
    125     -22.2475      1.00000
    126     -22.2203      1.00000
    127     -22.2142      1.00000
    128     -22.1715      1.00000
    129     -22.1489      1.00000
    130     -22.0570      1.00000
    131     -22.0288      1.00000
    132     -21.9994      1.00000
    133     -21.9817      1.00000
    134     -21.9815      1.00000
    135     -21.9763      1.00000
    136     -21.9535      1.00000
    137     -21.9405      1.00000
    138     -21.9161      1.00000
    139     -21.9080      1.00000
    140     -21.8893      1.00000
    141     -21.8855      1.00000
    142     -21.8634      1.00000
    143     -21.8407      1.00000
    144     -21.8101      1.00000
    145     -21.8012      1.00000
    146     -21.7650      1.00000
    147     -21.7517      1.00000
    148     -21.7439      1.00000
    149     -21.7264      1.00000
    150     -21.6957      1.00000
    151     -21.6803      1.00000
    152     -21.6506      1.00000
    153     -21.0128      1.00000
    154     -20.7338      1.00000
    155     -20.5578      1.00000
    156     -20.4518      1.00000
    157     -20.3269      1.00000
    158     -20.2672      1.00000
    159     -20.0313      1.00000
    160     -19.9929      1.00000
    161     -19.8234      1.00000
    162     -19.7485      1.00000
    163     -19.7197      1.00000
    164     -19.5416      1.00000
    165     -14.1271      1.00000
    166     -13.3547      1.00000
    167     -13.2722      1.00000
    168     -13.1997      1.00000
    169     -13.0340      1.00000
    170     -12.6041      1.00000
    171     -12.2103      1.00000
    172     -12.1495      1.00000
    173     -12.0963      1.00000
    174     -12.0652      1.00000
    175     -11.8312      1.00000
    176     -11.7954      1.00000
    177     -11.7786      1.00000
    178     -11.5240      1.00000
    179     -11.3920      1.00000
    180     -10.8450      1.00000
    181     -10.7889      1.00000
    182     -10.7651      1.00000
    183     -10.7014      1.00000
    184     -10.4515      1.00000
    185     -10.2903      1.00000
    186     -10.2526      1.00000
    187     -10.1823      1.00000
    188     -10.1544      1.00000
    189     -10.0352      1.00000
    190     -10.0011      1.00000
    191      -9.9245      1.00000
    192      -9.8820      1.00000
    193      -9.7912      1.00000
    194      -9.7652      1.00000
    195      -9.7124      1.00000
    196      -9.5705      1.00000
    197      -9.5307      1.00000
    198      -9.5089      1.00000
    199      -9.3803      1.00000
    200      -9.3574      1.00000
    201      -9.2803      1.00000
    202      -9.2558      1.00000
    203      -9.1364      1.00000
    204      -9.1323      1.00000
    205      -9.0554      1.00000
    206      -9.0360      1.00000
    207      -8.9868      1.00000
    208      -8.9103      1.00000
    209      -8.9035      1.00000
    210      -8.8750      1.00000
    211      -8.8462      1.00000
    212      -8.8342      1.00000
    213      -8.7856      1.00000
    214      -8.7632      1.00000
    215      -8.7218      1.00000
    216      -8.6588      1.00000
    217      -8.5909      1.00000
    218      -8.5249      1.00000
    219      -8.4990      1.00000
    220      -8.4459      1.00000
    221      -8.4301      1.00000
    222      -8.3947      1.00000
    223      -8.2864      1.00000
    224      -8.2290      1.00000
    225      -7.9648      1.00000
    226      -7.7705      1.00000
    227      -7.6106      1.00000
    228      -7.5401      1.00000
    229      -7.4339      1.00000
    230      -7.3844      1.00000
    231      -7.3422      1.00000
    232      -7.2438      1.00000
    233      -7.1650      1.00000
    234      -7.1408      1.00000
    235      -7.0368      1.00000
    236      -7.0150      1.00000
    237      -6.9850      1.00000
    238      -6.9252      1.00000
    239      -6.8499      1.00000
    240      -6.8156      1.00000
    241      -6.7133      1.00000
    242      -6.6873      1.00000
    243      -6.6381      1.00000
    244      -6.6033      1.00000
    245      -6.5930      1.00000
    246      -6.5631      1.00000
    247      -6.5417      1.00000
    248      -6.5306      1.00000
    249      -6.5098      1.00000
    250      -6.4882      1.00000
    251      -6.4766      1.00000
    252      -6.4665      1.00000
    253      -6.4104      1.00000
    254      -6.3978      1.00000
    255      -6.3782      1.00000
    256      -6.3668      1.00000
    257      -6.3575      1.00000
    258      -6.3181      1.00000
    259      -6.2986      1.00000
    260      -6.2576      1.00000
    261      -6.2199      1.00000
    262      -6.1609      1.00000
    263      -6.1366      1.00000
    264      -6.1301      1.00000
    265      -6.0834      1.00000
    266      -5.9701      1.00000
    267      -5.9342      1.00000
    268      -5.9108      1.00000
    269      -5.8695      1.00000
    270      -5.8560      1.00000
    271      -5.8482      1.00000
    272      -5.8230      1.00000
    273      -5.8203      1.00000
    274      -5.8015      1.00000
    275      -5.7593      1.00000
    276      -5.7104      1.00000
    277      -5.7005      1.00000
    278      -5.5410      1.00000
    279      -5.5264      1.00000
    280      -5.4976      1.00000
    281      -5.4700      1.00000
    282      -5.4616      1.00000
    283      -5.4470      1.00000
    284      -5.4001      1.00000
    285      -5.3711      1.00000
    286      -5.3528      1.00000
    287      -5.3425      1.00000
    288      -5.3310      1.00000
    289      -5.2826      1.00000
    290      -5.2699      1.00000
    291      -5.2484      1.00000
    292      -5.2278      1.00000
    293      -5.1948      1.00000
    294      -5.1864      1.00000
    295      -5.1583      1.00000
    296      -5.1448      1.00000
    297      -5.1229      1.00000
    298      -5.1122      1.00000
    299      -5.1057      1.00000
    300      -5.1020      1.00000
    301      -5.0639      1.00000
    302      -5.0447      1.00000
    303      -5.0314      1.00000
    304      -5.0257      1.00000
    305      -4.9934      1.00000
    306      -4.9659      1.00000
    307      -4.9513      1.00000
    308      -4.9308      1.00000
    309      -4.8980      1.00000
    310      -4.8720      1.00000
    311      -4.8446      1.00000
    312      -4.7793      1.00000
    313      -4.6982      1.00000
    314      -4.6772      1.00000
    315      -4.6574      1.00000
    316      -4.5987      1.00000
    317      -4.5861      1.00000
    318      -4.5491      1.00000
    319      -4.5231      1.00000
    320      -4.4893      1.00000
    321      -4.4785      1.00000
    322      -4.4327      1.00000
    323      -4.3673      1.00000
    324      -4.3497      1.00000
    325      -4.3113      1.00000
    326      -4.2841      1.00000
    327      -4.2727      1.00000
    328      -4.2311      1.00000
    329      -4.2166      1.00000
    330      -4.2006      1.00000
    331      -4.1827      1.00000
    332      -4.1520      1.00000
    333      -4.1117      1.00000
    334      -4.0817      1.00000
    335      -4.0713      1.00000
    336      -4.0474      1.00000
    337      -4.0364      1.00000
    338      -4.0290      1.00000
    339      -4.0022      1.00000
    340      -3.9869      1.00000
    341      -3.9615      1.00000
    342      -3.9234      1.00000
    343      -3.8994      1.00000
    344      -3.8892      1.00000
    345      -3.8758      1.00000
    346      -3.8457      1.00000
    347      -3.8343      1.00000
    348      -3.8246      1.00000
    349      -3.7970      1.00000
    350      -3.7887      1.00000
    351      -3.7620      1.00000
    352      -3.7297      1.00000
    353      -3.6769      1.00000
    354      -3.6485      1.00000
    355      -3.6217      1.00000
    356      -3.6026      1.00000
    357      -3.5659      1.00000
    358      -3.5209      1.00000
    359      -3.4898      1.00000
    360      -3.4832      1.00000
    361      -3.4101      1.00000
    362      -3.3879      1.00000
    363      -3.3698      1.00000
    364      -3.3609      1.00000
    365      -3.3391      1.00000
    366      -3.2876      1.00000
    367      -3.2505      1.00000
    368      -3.2117      1.00000
    369      -3.1710      1.00000
    370      -3.0684      1.00000
    371      -2.9181      1.00000
    372      -2.8592      1.00000
    373      -2.8563      1.00000
    374      -2.7833      1.00000
    375      -2.6708      1.00000
    376      -2.6179      1.00000
    377      -2.5934      1.00000
    378      -2.5280      1.00000
    379      -2.2020      1.00000
    380      -2.1278      1.00000
    381       0.1699      1.00000
    382       0.2165      1.00000
    383       0.2267      1.00000
    384       0.2420      1.00000
    385       0.3250      1.00000
    386       0.6803      1.00000
    387       3.3336      0.00000
    388       3.9956      0.00000
    389       4.1121      0.00000
    390       4.3855      0.00000
    391       4.4465      0.00000
    392       4.6409      0.00000
    393       4.6914      0.00000
    394       4.7780      0.00000
    395       5.0096      0.00000
    396       5.0470      0.00000
    397       5.1199      0.00000
    398       5.1718      0.00000
    399       5.2778      0.00000
    400       5.3549      0.00000
    401       5.4874      0.00000
    402       5.4928      0.00000
    403       5.5795      0.00000
    404       5.5843      0.00000
    405       5.6333      0.00000
    406       5.7253      0.00000
    407       5.8544      0.00000
    408       5.9366      0.00000
    409       5.9487      0.00000
    410       6.0743      0.00000
    411       6.1164      0.00000
    412       6.2407      0.00000
    413       6.2714      0.00000
    414       6.2775      0.00000
    415       6.3551      0.00000
    416       6.3963      0.00000
    417       6.4623      0.00000
    418       6.4937      0.00000
    419       6.5021      0.00000
    420       6.5578      0.00000
    421       6.5665      0.00000
    422       6.5877      0.00000
    423       6.6597      0.00000
    424       6.6895      0.00000
    425       6.7245      0.00000
    426       6.7441      0.00000
    427       6.7847      0.00000
    428       6.7987      0.00000
    429       6.8146      0.00000
    430       6.8373      0.00000
    431       6.8633      0.00000
    432       6.8835      0.00000
    433       6.9364      0.00000
    434       6.9678      0.00000
    435       6.9782      0.00000
    436       6.9954      0.00000
    437       7.0248      0.00000
    438       7.0364      0.00000
    439       7.0654      0.00000
    440       7.0964      0.00000
    441       7.1148      0.00000
    442       7.1511      0.00000
    443       7.1738      0.00000
    444       7.2064      0.00000
    445       7.2180      0.00000
    446       7.2531      0.00000
    447       7.3010      0.00000
    448       7.3156      0.00000
    449       7.3648      0.00000
    450       7.3787      0.00000
    451       7.4073      0.00000
    452       7.4582      0.00000
    453       7.4802      0.00000
    454       7.5008      0.00000
    455       7.5288      0.00000
    456       7.5391      0.00000
    457       7.5604      0.00000
    458       7.6223      0.00000
    459       7.6679      0.00000
    460       7.6951      0.00000
    461       7.6970      0.00000
    462       7.7091      0.00000
    463       7.7259      0.00000
    464       7.7637      0.00000
    465       7.8091      0.00000
    466       7.8192      0.00000
    467       7.8310      0.00000
    468       7.8710      0.00000
    469       7.8901      0.00000
    470       7.9224      0.00000
    471       7.9390      0.00000
    472       7.9725      0.00000
    473       7.9999      0.00000
    474       8.0494      0.00000
    475       8.0617      0.00000
    476       8.0869      0.00000
    477       8.1032      0.00000
    478       8.1177      0.00000
    479       8.1469      0.00000
    480       8.1875      0.00000
    481       8.2326      0.00000
    482       8.2456      0.00000
    483       8.2889      0.00000
    484       8.3067      0.00000
    485       8.3403      0.00000
    486       8.3570      0.00000
    487       8.4064      0.00000
    488       8.4317      0.00000
    489       8.4632      0.00000
    490       8.5130      0.00000
    491       8.5432      0.00000
    492       8.5549      0.00000
    493       8.6104      0.00000
    494       8.6501      0.00000
    495       8.6610      0.00000
    496       8.7081      0.00000
    497       8.7411      0.00000
    498       8.7617      0.00000
    499       8.7829      0.00000
    500       8.8174      0.00000
    501       8.8439      0.00000
    502       8.8717      0.00000
    503       8.9138      0.00000
    504       8.9206      0.00000
    505       8.9305      0.00000
    506       8.9584      0.00000
    507       8.9823      0.00000
    508       9.0051      0.00000
    509       9.0543      0.00000
    510       9.1268      0.00000
    511       9.1857      0.00000
    512       9.1913      0.00000
    513       9.2081      0.00000
    514       9.2436      0.00000
    515       9.2824      0.00000
    516       9.3136      0.00000
    517       9.3320      0.00000
    518       9.3560      0.00000
    519       9.3767      0.00000
    520       9.4265      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
-80.010  15.862 -16.237   0.028   0.012  -0.042   0.024   0.011
 15.862   3.761  -6.478  -0.005  -0.002   0.006  -0.004  -0.002
-16.237  -6.478  15.954  -0.009  -0.001   0.002  -0.005  -0.000
  0.028  -0.005  -0.009 -72.656  -0.010  -0.001 -63.360  -0.009
  0.012  -0.002  -0.001  -0.010 -72.645  -0.003  -0.009 -63.354
 -0.042   0.006   0.002  -0.001  -0.003 -72.666  -0.004  -0.005
  0.024  -0.004  -0.005 -63.360  -0.009  -0.004 -55.302  -0.008
  0.011  -0.002  -0.000  -0.009 -63.354  -0.005  -0.008 -55.299
 -0.036   0.004  -0.001  -0.004  -0.005 -63.371  -0.006  -0.005
  0.015  -0.000   0.016   8.894   0.005   0.036   5.283   0.006
  0.008  -0.000   0.003   0.005   8.938   0.016   0.006   5.329
 -0.016   0.006  -0.024   0.036   0.016   8.918   0.039   0.018
 -0.002  -0.019   0.023  -0.036   0.000   0.029  -0.032   0.000
 -0.010  -0.003   0.006   0.018   0.030   0.000   0.016   0.028
  0.009  -0.009   0.010  -0.018   0.013   0.023  -0.017   0.011
 -0.004  -0.009   0.012   0.000  -0.035   0.009   0.000  -0.032
 -0.006  -0.007   0.010  -0.033  -0.004  -0.040  -0.030  -0.004
 -0.026   0.008   0.034   0.025   0.000  -0.023   0.021   0.000
  0.003   0.001   0.005  -0.010  -0.022   0.000  -0.009  -0.018
 -0.020   0.004   0.015   0.013  -0.010  -0.015   0.011  -0.009
 -0.010   0.004   0.014   0.000   0.025  -0.009   0.000   0.020
 -0.004   0.003   0.009   0.021   0.000   0.026   0.019   0.001
  0.055   0.025  -0.015  -0.003  -0.000   0.003   0.000  -0.000
  0.005   0.005  -0.003  -0.001   0.000  -0.000  -0.003  -0.002
  0.029   0.010  -0.005   0.000   0.004   0.001   0.001   0.003
  0.024   0.011  -0.006  -0.000  -0.003   0.004  -0.000  -0.001
  0.017   0.009  -0.006   0.003   0.002  -0.002   0.005   0.003
 -0.002  -0.001   0.004  -0.004   0.001  -0.011  -0.003   0.001
  0.000   0.000  -0.001  -0.006  -0.010  -0.002  -0.004  -0.007
 -0.000   0.000   0.001  -0.006  -0.004   0.004  -0.004  -0.004
 -0.001   0.000   0.001   0.002  -0.004   0.004   0.002  -0.003
  0.001  -0.000  -0.002   0.004  -0.006  -0.003   0.003  -0.005
 -0.003  -0.001   0.007   0.004  -0.004  -0.005   0.003  -0.003
 -0.001  -0.001  -0.000   0.015   0.000  -0.007   0.012   0.000
  0.003   0.003   0.001   0.008  -0.002   0.019   0.009  -0.002
 -0.001  -0.000  -0.001   0.011   0.015   0.005   0.012   0.018
  0.000   0.000  -0.000   0.008   0.011  -0.009   0.010   0.011
  0.001   0.001  -0.000  -0.006   0.003  -0.009  -0.006   0.005
 -0.002  -0.001  -0.000  -0.009   0.012   0.000  -0.010   0.013
  0.007   0.005   0.003  -0.011   0.008   0.010  -0.011   0.009
  0.002   0.001   0.001  -0.029  -0.000   0.016  -0.032  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.060  15.864 -16.205   0.036   0.014  -0.048   0.033   0.012
 15.864   3.733  -6.570  -0.009  -0.003   0.009  -0.009  -0.003
-16.205  -6.570  15.456   0.013   0.003  -0.012   0.004   0.001
  0.036  -0.009   0.013 -72.603  -0.024  -0.035 -63.312  -0.020
  0.014  -0.003   0.003  -0.024 -72.623  -0.029  -0.020 -63.328
 -0.048   0.009  -0.012  -0.035  -0.029 -72.641  -0.029  -0.024
  0.033  -0.009   0.004 -63.312  -0.020  -0.029 -55.265  -0.017
  0.012  -0.003   0.001  -0.020 -63.328  -0.024  -0.017 -55.278
 -0.042   0.008  -0.007  -0.029  -0.024 -63.345  -0.024  -0.021
  0.040   0.005  -0.038   9.016  -0.012  -0.020   5.379  -0.010
  0.012   0.001  -0.008  -0.012   9.000  -0.016  -0.010   5.367
 -0.033   0.001   0.006  -0.020  -0.016   8.996  -0.015  -0.013
 -0.038   0.008  -0.026  -0.039   0.000   0.033  -0.034   0.000
 -0.026   0.005  -0.009   0.015   0.034   0.000   0.014   0.029
 -0.001   0.002  -0.009  -0.020   0.014   0.024  -0.017   0.012
 -0.032   0.007  -0.016   0.000  -0.039   0.012   0.000  -0.034
 -0.021   0.004  -0.010  -0.036  -0.002  -0.040  -0.031  -0.002
  0.028  -0.010   0.025   0.032   0.001  -0.031   0.028   0.000
  0.023  -0.004   0.004  -0.008  -0.029   0.001  -0.008  -0.028
 -0.001  -0.003   0.009   0.017  -0.012  -0.017   0.016  -0.011
  0.026  -0.007   0.012   0.001   0.032  -0.013   0.000   0.028
  0.017  -0.004   0.006   0.029  -0.003   0.029   0.027  -0.002
 -0.021   0.012  -0.010  -0.023  -0.001   0.029  -0.020  -0.001
 -0.019   0.002  -0.005  -0.000   0.026  -0.001  -0.002   0.023
  0.000   0.004  -0.002  -0.015   0.009   0.010  -0.013   0.008
 -0.021   0.005  -0.007  -0.001  -0.023   0.013  -0.001  -0.019
 -0.013   0.004  -0.005  -0.023   0.007  -0.017  -0.019   0.007
 -0.002  -0.000   0.004  -0.002  -0.001  -0.001  -0.002  -0.001
  0.001   0.000  -0.002  -0.001  -0.002  -0.002  -0.001  -0.001
  0.000  -0.000  -0.001   0.000  -0.002  -0.000   0.001  -0.001
 -0.000  -0.000   0.001   0.001   0.001   0.001   0.001   0.001
  0.001   0.000  -0.002  -0.000  -0.001   0.001  -0.000  -0.001
 -0.004  -0.001   0.009   0.000  -0.001  -0.001   0.000  -0.001
 -0.001  -0.000   0.004   0.002   0.000  -0.000   0.001   0.000
  0.004   0.003  -0.000   0.012   0.002   0.013   0.010   0.002
 -0.001  -0.001  -0.001   0.009   0.012   0.011   0.008   0.011
  0.000  -0.000  -0.001  -0.001   0.011  -0.001  -0.000   0.009
  0.001   0.001  -0.001  -0.006  -0.003  -0.006  -0.005  -0.002
 -0.002  -0.001   0.001  -0.001   0.011  -0.003  -0.001   0.010
  0.007   0.006  -0.001  -0.005   0.008   0.008  -0.004   0.007
  0.002   0.002   0.000  -0.009  -0.000   0.004  -0.009  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.008   0.005   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
  0.008   1.021  -0.001  -0.140  -0.036   0.054   0.149   0.038  -0.057  -0.004  -0.001   0.002   0.088   0.020   0.030   0.042
  0.005  -0.001   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
  0.001  -0.140   0.001   2.092   0.002  -0.075  -0.121  -0.002   0.080   0.004   0.000  -0.002  -0.012   0.044   0.005   0.003
  0.000  -0.036   0.000   0.002   2.005  -0.031  -0.002  -0.028   0.034   0.000   0.002  -0.001   0.003  -0.010  -0.009  -0.009
 -0.001   0.054  -0.001  -0.075  -0.031   2.072   0.080   0.034  -0.101  -0.002  -0.001   0.003  -0.035   0.010   0.023  -0.035
 -0.001   0.149  -0.001  -0.121  -0.002   0.080   0.158   0.003  -0.086  -0.004  -0.000   0.002   0.014  -0.048  -0.006  -0.003
 -0.000   0.038  -0.000  -0.002  -0.028   0.034   0.003   0.058  -0.037  -0.000  -0.001   0.001  -0.003   0.011   0.010   0.010
  0.001  -0.057   0.001   0.080   0.034  -0.101  -0.086  -0.037   0.137   0.002   0.001  -0.003   0.038  -0.011  -0.026   0.037
  0.000  -0.004   0.000   0.004   0.000  -0.002  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.001   0.002  -0.000   0.000
  0.000  -0.001   0.000   0.000   0.002  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001
 -0.000   0.002  -0.000  -0.002  -0.001   0.003   0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.001  -0.001
  0.000   0.088   0.000  -0.012   0.003  -0.035   0.014  -0.003   0.038  -0.001   0.000  -0.001   1.993  -0.001  -0.002  -0.003
  0.000   0.020  -0.000   0.044  -0.010   0.010  -0.048   0.011  -0.011   0.002   0.000   0.000  -0.001   2.003   0.001  -0.002
 -0.000   0.030  -0.000   0.005  -0.009   0.023  -0.006   0.010  -0.026  -0.000  -0.000   0.001  -0.002   0.001   1.996  -0.003
  0.000   0.042   0.000   0.003  -0.009  -0.035  -0.003   0.010   0.037   0.000  -0.001  -0.001  -0.003  -0.002  -0.003   2.002
  0.000   0.034  -0.000  -0.018  -0.045  -0.048   0.020   0.049   0.052  -0.001  -0.001  -0.002  -0.010   0.006   0.000  -0.005
  0.000  -0.002  -0.000  -0.007  -0.001   0.006   0.008   0.001  -0.007  -0.000  -0.000   0.000  -0.004  -0.001  -0.000  -0.001
 -0.000   0.001   0.000  -0.002   0.003  -0.001   0.002  -0.004   0.001  -0.000   0.000  -0.000  -0.001  -0.006  -0.001   0.001
  0.000  -0.002  -0.000  -0.003  -0.000   0.004   0.004   0.000  -0.004  -0.000  -0.000   0.000  -0.000  -0.001  -0.004   0.000
 -0.000  -0.000  -0.000  -0.001  -0.004   0.005   0.001   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.005
  0.000   0.001   0.000  -0.003   0.003  -0.004   0.004  -0.003   0.004  -0.000   0.000  -0.000   0.002  -0.003  -0.001   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  -0.001   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  -0.001  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   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   0.001  -0.000   0.000  -0.001   0.003   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.005   0.001  -0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.003  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.001   0.003  -0.000  -0.002
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.001  -0.003  -0.000
  0.000   0.001   0.000  -0.000   0.002  -0.001   0.000  -0.002   0.001  -0.000   0.000  -0.000   0.000   0.002  -0.001  -0.002
 -0.000  -0.001  -0.000  -0.001   0.000   0.002   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.004  -0.000
  0.001   0.001  -0.000  -0.002   0.000   0.002   0.002   0.000  -0.002  -0.000  -0.000   0.000  -0.001   0.003  -0.000   0.004
  0.000   0.001  -0.000  -0.004   0.001   0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.004  -0.001  -0.001   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   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
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   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  -0.001  -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   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.914   0.001   0.198   0.041  -0.125  -0.216  -0.045   0.136   0.006   0.001  -0.004   0.100   0.024   0.042   0.051
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.198  -0.000  -0.039  -0.007   0.024   0.049   0.007  -0.029  -0.001  -0.000   0.000  -0.031  -0.003  -0.023  -0.004
 -0.000   0.041  -0.000  -0.007  -0.004   0.006   0.007   0.006  -0.008  -0.000   0.000   0.000  -0.001   0.040   0.009  -0.030
  0.000  -0.125   0.000   0.024   0.006  -0.019  -0.029  -0.008   0.024   0.000   0.000  -0.000   0.040   0.001   0.011   0.016
  0.000  -0.216   0.000   0.049   0.007  -0.029  -0.059  -0.007   0.035   0.002   0.000  -0.001   0.034   0.003   0.025   0.004
  0.000  -0.045   0.000   0.007   0.006  -0.008  -0.007  -0.009   0.010   0.000   0.000  -0.000   0.001  -0.044  -0.010   0.033
 -0.000   0.136  -0.000  -0.029  -0.008   0.024   0.035   0.010  -0.029  -0.001  -0.000   0.001  -0.043  -0.001  -0.012  -0.018
  0.000   0.006  -0.000  -0.001  -0.000   0.000   0.002   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   0.002   0.000  -0.001
 -0.000  -0.004   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000   0.002   0.000   0.000   0.001
  0.000   0.100  -0.001  -0.031  -0.001   0.040   0.034   0.001  -0.043  -0.001  -0.000   0.002  -0.003  -0.002  -0.004  -0.005
  0.000   0.024  -0.000  -0.003   0.040   0.001   0.003  -0.044  -0.001  -0.000   0.002   0.000  -0.002   0.007  -0.001  -0.002
  0.000   0.042  -0.000  -0.023   0.009   0.011   0.025  -0.010  -0.012  -0.001   0.000   0.000  -0.004  -0.001   0.006  -0.002
  0.000   0.051  -0.000  -0.004  -0.030   0.016   0.004   0.033  -0.018  -0.000  -0.001   0.001  -0.005  -0.002  -0.002   0.004
  0.000   0.038  -0.000  -0.039   0.008  -0.021   0.042  -0.009   0.022  -0.001   0.000  -0.001  -0.003  -0.001  -0.001  -0.002
  0.000  -0.005   0.000   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.011   0.001  -0.001   0.001
  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  -0.011   0.000   0.002
  0.000  -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  -0.010   0.001
  0.000  -0.003   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.010
  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  -0.001   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001   0.000   0.001   0.000   0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.002  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.002   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.002
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.003  -0.000
  0.000  -0.000   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.002  -0.001  -0.001
  0.000   0.001  -0.000  -0.001   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.002  -0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.002   0.000   0.002
 -0.000  -0.001  -0.000  -0.002  -0.000   0.001  -0.000   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   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0088: real time      0.0088
    FORNL :  cpu time      0.2728: real time      0.2735
    STRESS:  cpu time      2.9263: real time      2.9334
    FORCOR:  cpu time      0.4427: real time      0.4438
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   961.25471   961.25471   961.25471
  Ewald   -1385.74837   130.77720 -2876.68342  1051.46009  -286.95740   810.35526
  Hartree 21735.37941 23140.70984 20451.27340  1002.99028  -302.82073   745.98890
  E(xc)   -4581.45709 -4581.58573 -4580.66245     0.30281    -0.18633     0.26094
  Local  -35699.80497-38623.31184-32931.38096 -2058.56127   594.64490 -1555.80299
  n-local   422.56854   426.44348   413.14910    -2.53810     9.89137     2.45325
  augment  3759.52680  3759.81877  3761.84072     1.22628    -0.71650     0.66102
  Kinetic 14788.46142 14785.98844 14801.22638     5.14798   -13.93601    -3.92007
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.18044     0.09487     0.01748     0.02807    -0.08071    -0.00368
  in kB       0.12141     0.06383     0.01176     0.01889    -0.05430    -0.00248
  external pressure =        0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.30
      direct lattice vectors                 reciprocal lattice vectors
    13.766764428  0.058889963  0.026688981     0.072460171  0.041925077 -0.000415017
    -6.836107755 11.815552785  0.054013807    -0.000360165  0.084428171 -0.000511809
     0.032341699  0.088668386 14.604002597    -0.000131090 -0.000388881  0.068477030

  length of vectors
    13.766916254 13.650735304 14.604307581     0.083715953  0.084430491  0.068478260


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.123E+04 -.729E+03 0.315E+03   -.123E+04 0.735E+03 -.313E+03   0.409E+01 -.641E+01 -.196E+01
   -.193E+03 0.160E+03 -.190E+03   0.197E+03 -.154E+03 0.192E+03   -.375E+01 -.590E+01 -.145E+01
   -.243E+03 0.148E+03 -.165E+03   0.248E+03 -.140E+03 0.167E+03   -.548E+01 -.795E+01 -.222E+01
   0.257E+03 -.175E+03 0.107E+03   -.262E+03 0.167E+03 -.109E+03   0.534E+01 0.825E+01 0.200E+01
   -.940E+02 -.178E+03 0.252E+03   0.919E+02 0.173E+03 -.254E+03   0.209E+01 0.481E+01 0.204E+01
   0.273E+03 -.159E+03 0.178E+03   -.276E+03 0.151E+03 -.177E+03   0.302E+01 0.775E+01 -.145E+01
   0.136E+03 0.188E+03 0.315E+03   -.139E+03 -.194E+03 -.313E+03   0.235E+01 0.618E+01 -.192E+01
   -.298E+03 0.927E+02 -.241E+03   0.301E+03 -.870E+02 0.239E+03   -.281E+01 -.572E+01 0.248E+01
   -.243E+03 0.161E+03 -.241E+03   0.246E+03 -.153E+03 0.240E+03   -.299E+01 -.788E+01 0.140E+01
   -.187E+03 -.125E+03 0.140E+03   0.186E+03 0.123E+03 -.138E+03   0.664E+00 0.135E+01 -.109E+01
   0.286E+03 -.354E+02 0.163E+03   -.286E+03 0.351E+02 -.162E+03   -.380E+00 0.267E+00 -.104E+01
   -.755E+02 0.183E+03 0.167E+03   0.716E+02 -.186E+03 -.171E+03   0.381E+01 0.349E+01 0.383E+01
   -.290E+03 0.394E+02 -.132E+03   0.290E+03 -.393E+02 0.130E+03   0.532E+00 -.719E-01 0.125E+01
   0.796E+02 -.117E+03 -.848E+02   -.761E+02 0.119E+03 0.875E+02   -.350E+01 -.213E+01 -.274E+01
   0.182E+03 0.905E+02 -.794E+02   -.181E+03 -.891E+02 0.785E+02   -.718E+00 -.132E+01 0.884E+00
   -.398E+02 0.287E+03 0.124E+03   0.339E+02 -.285E+03 -.127E+03   0.590E+01 -.219E+01 0.311E+01
   -.232E+03 -.208E+03 0.118E+03   0.235E+03 0.204E+03 -.110E+03   -.371E+01 0.316E+01 -.816E+01
   -.218E+03 -.143E+03 0.275E+03   0.221E+03 0.143E+03 -.268E+03   -.258E+01 0.565E+00 -.769E+01
   -.546E+01 0.349E+03 0.246E+03   0.414E+01 -.342E+03 -.248E+03   0.132E+01 -.731E+01 0.132E+01
   -.195E+01 -.342E+03 -.229E+03   0.407E+01 0.333E+03 0.231E+03   -.212E+01 0.827E+01 -.162E+01
   0.238E+03 0.148E+03 -.275E+03   -.241E+03 -.147E+03 0.267E+03   0.280E+01 -.661E+00 0.809E+01
   0.527E+02 -.277E+03 -.194E+03   -.468E+02 0.275E+03 0.197E+03   -.597E+01 0.195E+01 -.357E+01
   0.160E+03 0.300E+03 -.347E+03   -.162E+03 -.296E+03 0.341E+03   0.226E+01 -.387E+01 0.648E+01
   -.541E+01 -.926E+02 -.656E+02   0.537E+01 0.931E+02 0.658E+02   0.257E-01 -.536E+00 -.178E+00
   -.124E+02 -.130E+03 -.120E+03   0.127E+02 0.128E+03 0.124E+03   -.278E+00 0.160E+01 -.450E+01
   0.148E+03 0.376E+02 -.101E+03   -.151E+03 -.381E+02 0.988E+02   0.354E+01 0.541E+00 0.270E+01
   0.134E+03 0.345E+02 -.784E+02   -.136E+03 -.327E+02 0.747E+02   0.236E+01 -.187E+01 0.389E+01
   0.679E+02 -.306E+02 -.346E+02   -.664E+02 0.327E+02 0.315E+02   -.161E+01 -.221E+01 0.319E+01
   -.701E+02 -.138E+03 -.154E+03   0.713E+02 0.137E+03 0.158E+03   -.128E+01 0.448E+00 -.482E+01
   -.948E+02 0.754E+02 -.653E+02   0.942E+02 -.751E+02 0.651E+02   0.586E+00 -.386E+00 0.275E+00
   0.222E+02 0.153E+03 0.500E+02   -.235E+02 -.153E+03 -.542E+02   0.136E+01 -.905E+00 0.440E+01
   -.132E+03 -.402E+02 0.437E+02   0.134E+03 0.383E+02 -.399E+02   -.248E+01 0.194E+01 -.397E+01
   0.133E+02 0.116E+03 0.123E+03   -.134E+02 -.114E+03 -.127E+03   0.172E+00 -.143E+01 0.466E+01
   0.166E+02 0.104E+03 0.874E+02   -.168E+02 -.104E+03 -.875E+02   0.124E+00 0.524E+00 0.116E+00
   -.155E+03 -.407E+02 0.110E+03   0.158E+03 0.411E+02 -.108E+03   -.348E+01 -.496E+00 -.265E+01
   0.920E+02 -.742E+02 0.875E+02   -.916E+02 0.738E+02 -.873E+02   -.398E+00 0.366E+00 -.265E+00
   -.106E+03 0.136E+02 0.708E+02   0.105E+03 -.155E+02 -.682E+02   0.173E+01 0.197E+01 -.270E+01
   -.157E+03 0.117E+02 -.205E+03   0.160E+03 -.367E+02 0.219E+03   -.317E+01 0.251E+02 -.142E+02
   -.129E+03 0.247E+01 -.285E+03   0.130E+03 -.313E+02 0.301E+03   -.115E+01 0.289E+02 -.154E+02
   0.186E+03 -.135E+03 -.320E+03   -.178E+03 0.148E+03 0.346E+03   -.746E+01 -.124E+02 -.256E+02
   -.228E+03 -.209E+02 0.214E+03   0.249E+03 0.221E+02 -.221E+03   -.208E+02 -.121E+01 0.748E+01
   0.158E+03 -.616E+01 0.156E+03   -.161E+03 0.337E+02 -.169E+03   0.358E+01 -.277E+02 0.131E+02
   0.158E+03 -.142E+03 -.268E+03   -.147E+03 0.157E+03 0.289E+03   -.104E+02 -.151E+02 -.204E+02
   -.784E+02 -.135E+03 0.152E+03   0.105E+03 0.124E+03 -.155E+03   -.264E+02 0.107E+02 0.245E+01
   0.223E+02 -.218E+03 -.240E+03   -.130E+01 0.237E+03 0.259E+03   -.210E+02 -.189E+02 -.186E+02
   0.161E+03 -.136E+02 0.230E+03   -.165E+03 0.381E+02 -.245E+03   0.333E+01 -.246E+02 0.150E+02
   0.129E+03 -.855E+01 0.299E+03   -.131E+03 0.373E+02 -.315E+03   0.125E+01 -.289E+02 0.160E+02
   -.208E+03 0.410E+02 -.336E+03   0.212E+03 -.681E+02 0.352E+03   -.410E+01 0.272E+02 -.159E+02
   -.261E+03 0.536E+02 0.196E+03   0.282E+03 -.507E+02 -.198E+03   -.212E+02 -.285E+01 0.205E+01
   0.209E+03 -.240E+02 -.188E+03   -.228E+03 0.216E+02 0.191E+03   0.189E+02 0.244E+01 -.279E+01
   -.149E+03 0.128E+03 0.226E+03   0.138E+03 -.144E+03 -.246E+03   0.102E+02 0.155E+02 0.201E+02
   0.246E+03 0.254E+02 -.269E+03   -.267E+03 -.266E+02 0.277E+03   0.210E+02 0.122E+01 -.850E+01
   -.452E+02 0.203E+03 0.267E+03   0.243E+02 -.219E+03 -.288E+03   0.210E+02 0.160E+02 0.206E+02
   0.834E+02 0.153E+03 -.120E+03   -.111E+03 -.144E+03 0.121E+03   0.280E+02 -.928E+01 -.173E+01
   -.231E+03 0.144E+03 0.349E+03   0.223E+03 -.159E+03 -.374E+03   0.782E+01 0.147E+02 0.249E+02
   -.171E+03 -.271E+03 0.944E+02   0.164E+03 0.302E+03 -.867E+02   0.701E+01 -.303E+02 -.775E+01
   -.168E+03 -.307E+03 0.485E+02   0.160E+03 0.339E+03 -.427E+02   0.787E+01 -.325E+02 -.579E+01
   0.407E+03 -.535E+02 -.750E+01   -.434E+03 0.391E+02 0.208E+02   0.275E+02 0.145E+02 -.133E+02
   -.211E+03 0.317E+03 -.164E+03   0.223E+03 -.330E+03 0.175E+03   -.127E+02 0.125E+02 -.115E+02
   -.180E+03 -.350E+03 0.360E+02   0.167E+03 0.381E+03 -.361E+02   0.135E+02 -.312E+02 0.159E+00
   0.386E+03 -.195E+03 0.266E+01   -.413E+03 0.193E+03 0.116E+02   0.271E+02 0.182E+01 -.143E+02
   -.211E+03 0.243E+03 -.138E+03   0.221E+03 -.254E+03 0.149E+03   -.986E+01 0.109E+02 -.109E+02
   0.239E+03 -.293E+03 0.748E+02   -.266E+03 0.293E+03 -.604E+02   0.270E+02 0.862E-01 -.144E+02
   -.583E+02 0.285E+03 0.461E+02   0.790E+02 -.289E+03 -.312E+02   -.208E+02 0.401E+01 -.149E+02
   0.218E+03 -.315E+03 0.139E+03   -.231E+03 0.328E+03 -.151E+03   0.124E+02 -.126E+02 0.122E+02
   -.392E+03 0.208E+03 -.355E+02   0.422E+03 -.205E+03 0.243E+02   -.304E+02 -.293E+01 0.112E+02
   0.201E+03 -.102E+03 0.203E+03   -.211E+03 0.110E+03 -.213E+03   0.101E+02 -.834E+01 0.986E+01
   0.663E+02 -.300E+03 -.188E+02   -.875E+02 0.307E+03 0.310E+01   0.213E+02 -.681E+01 0.158E+02
   -.385E+03 0.509E+02 0.185E+02   0.410E+03 -.358E+02 -.315E+02   -.253E+02 -.151E+02 0.130E+02
   -.380E+03 0.188E+03 -.246E+02   0.407E+03 -.187E+03 0.886E+01   -.268E+02 -.378E+00 0.157E+02
   0.138E+03 0.363E+03 -.165E+03   -.126E+03 -.394E+03 0.164E+03   -.122E+02 0.310E+02 0.113E+01
   0.192E+03 0.284E+03 -.770E+02   -.185E+03 -.315E+03 0.690E+02   -.676E+01 0.304E+02 0.795E+01
   0.168E+03 0.276E+03 -.357E+02   -.160E+03 -.309E+03 0.305E+02   -.807E+01 0.329E+02 0.521E+01
   0.880E+02 -.106E+03 -.305E+03   -.669E+02 0.111E+03 0.328E+03   -.212E+02 -.586E+01 -.239E+02
   0.509E+02 -.243E+03 -.335E+03   -.276E+02 0.255E+03 0.355E+03   -.234E+02 -.120E+02 -.198E+02
   0.102E+03 0.107E+03 -.319E+03   -.114E+03 -.864E+02 0.337E+03   0.116E+02 -.208E+02 -.183E+02
   -.276E+02 0.274E+03 0.284E+03   0.361E+01 -.288E+03 -.308E+03   0.240E+02 0.137E+02 0.239E+02
   -.110E+03 -.141E+03 0.214E+03   0.125E+03 0.119E+03 -.228E+03   -.146E+02 0.222E+02 0.145E+02
   0.105E+03 0.144E+03 -.285E+03   -.119E+03 -.122E+03 0.300E+03   0.148E+02 -.214E+02 -.145E+02
   -.698E+02 0.137E+03 0.330E+03   0.477E+02 -.143E+03 -.352E+03   0.221E+02 0.571E+01 0.229E+02
   0.115E+03 0.870E+02 -.187E+03   -.136E+03 -.729E+02 0.199E+03   0.212E+02 -.141E+02 -.118E+02
   -.134E+03 -.115E+03 0.230E+03   0.153E+03 0.999E+02 -.242E+03   -.196E+02 0.150E+02 0.123E+02
   -.109E+03 -.112E+03 0.337E+03   0.122E+03 0.923E+02 -.356E+03   -.132E+02 0.197E+02 0.197E+02
   0.216E+02 -.262E+03 -.362E+03   0.285E+01 0.277E+03 0.386E+03   -.245E+02 -.147E+02 -.234E+02
   -.477E+02 0.240E+03 0.351E+03   0.247E+02 -.253E+03 -.372E+03   0.230E+02 0.131E+02 0.206E+02
   0.236E+03 -.967E+02 0.374E+03   -.248E+03 0.941E+02 -.396E+03   0.121E+02 0.256E+01 0.219E+02
   -.197E+03 0.745E+02 -.367E+03   0.207E+03 -.726E+02 0.386E+03   -.994E+01 -.182E+01 -.191E+02
   0.445E+02 0.215E+01 0.505E+03   -.553E+02 -.248E+01 -.527E+03   0.109E+02 0.332E+00 0.227E+02
   0.180E+03 -.168E+02 0.301E+03   -.175E+03 0.367E+02 -.322E+03   -.486E+01 -.200E+02 0.218E+02
   -.200E+03 0.316E+02 -.287E+03   0.198E+03 -.526E+02 0.310E+03   0.201E+01 0.210E+02 -.226E+02
   -.230E+03 0.927E+02 -.407E+03   0.242E+03 -.906E+02 0.429E+03   -.125E+02 -.211E+01 -.221E+02
   0.138E+03 -.242E+03 -.689E+02   -.142E+03 0.257E+03 0.485E+02   0.378E+01 -.144E+02 0.205E+02
   0.144E+03 -.302E+03 -.217E+03   -.150E+03 0.319E+03 0.210E+03   0.674E+01 -.170E+02 0.759E+01
   0.144E+03 0.276E+03 -.815E+02   -.144E+03 -.292E+03 0.555E+02   0.208E+00 0.161E+02 0.261E+02
   -.490E+03 0.357E+02 0.505E+02   0.512E+03 -.405E+02 -.580E+02   -.222E+02 0.474E+01 0.749E+01
   0.182E+03 0.342E+03 -.149E+02   -.188E+03 -.367E+03 -.954E+01   0.609E+01 0.242E+02 0.245E+02
   0.830E+02 0.270E+03 0.123E+02   -.848E+02 -.295E+03 -.345E+02   0.180E+01 0.246E+02 0.223E+02
   -.372E+03 0.609E+02 -.685E+02   0.397E+03 -.673E+02 0.499E+02   -.249E+02 0.637E+01 0.187E+02
   -.403E+03 0.492E+02 0.103E+03   0.420E+03 -.529E+02 -.110E+03   -.171E+02 0.367E+01 0.725E+01
   -.485E+02 -.282E+03 -.235E+03   0.492E+02 0.294E+03 0.228E+03   -.661E+00 -.117E+02 0.761E+01
   0.429E+03 -.497E+02 -.119E+03   -.447E+03 0.538E+02 0.126E+03   0.180E+02 -.410E+01 -.728E+01
   -.894E+02 0.315E+03 0.162E+03   0.897E+02 -.332E+03 -.154E+03   -.283E+00 0.170E+02 -.824E+01
   0.397E+03 0.120E+03 -.144E+03   -.416E+03 -.114E+03 0.152E+03   0.197E+02 -.571E+01 -.762E+01
   0.373E+03 -.739E+02 0.104E+03   -.398E+03 0.806E+02 -.855E+02   0.252E+02 -.666E+01 -.185E+02
   -.140E+03 0.249E+03 0.982E+02   0.145E+03 -.263E+03 -.778E+02   -.516E+01 0.142E+02 -.205E+02
   -.136E+03 0.274E+03 0.202E+03   0.142E+03 -.290E+03 -.195E+03   -.622E+01 0.160E+02 -.764E+01
   -.177E+03 -.344E+03 -.767E+01   0.183E+03 0.369E+03 0.315E+02   -.577E+01 -.250E+02 -.239E+02
   -.105E+03 -.258E+03 0.580E+02   0.107E+03 0.281E+03 -.353E+02   -.155E+01 -.229E+02 -.227E+02
   -.155E+03 -.271E+03 0.674E+02   0.156E+03 0.286E+03 -.414E+02   -.949E+00 -.151E+02 -.261E+02
 -----------------------------------------------------------------------------------------------
   0.383E+01 0.213E+01 0.158E+00   -.568E-13 0.853E-12 0.931E-12   -.412E+01 -.213E+01 0.276E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.39514      6.69383      3.97255        -0.111401     -0.119236      0.172224
      1.53627      5.25993     11.34468        -0.012065      0.030293     -0.000472
      8.45680      1.28899      6.42603         0.018005      0.040783     -0.014500
     -1.48702     10.66521      8.25159        -0.028149     -0.020369      0.005323
      5.43514      6.71071      3.37795        -0.037148     -0.054102     -0.024402
     -3.01935      8.00975      8.13829        -0.004731      0.015372     -0.019881
      3.83437      4.09750      3.37101         0.037403      0.066396      0.010108
      3.18907      7.88358     11.32534         0.006194     -0.016662     -0.015119
      9.97481      3.94421      6.56227        -0.009812     -0.022379      0.023742
     -3.66757     11.88112     13.12703         0.000112      0.002026     -0.007995
     -1.51567      2.77227     13.03521        -0.008467      0.006306      0.012124
      5.38528      9.18474     13.21639         0.001391     -0.009559      0.024882
     -5.25506      9.17700      1.63644        -0.031528      0.000511     -0.000818
      1.57422      2.77048      1.52396        -0.014761     -0.030480     -0.025213
     10.63441      0.08787      1.55150        -0.030250      0.015442     -0.005691
     -1.51305      5.27848      8.18319        -0.005195     -0.017067     -0.001313
      3.15631      7.85994      8.25085        -0.006441      0.021602     -0.011051
     10.01263      3.92241      3.39543        -0.001725      0.002098     -0.036996
      5.34992      1.37120      3.38414        -0.004259     -0.022526      0.011574
      1.65433     10.64293     11.28130        -0.003664      0.005170     -0.021862
     -3.04633      8.04860     11.29079         0.006154      0.008155      0.017223
      8.48086      6.66947      6.51255        -0.001900      0.010871      0.035227
      3.82012      4.11221      6.48534        -0.021150     -0.059475     -0.014056
     -1.49835      2.70073      1.61816        -0.023069      0.023477      0.002380
     -1.43884     10.74417     11.37359        -0.012116     -0.003094      0.017655
     -1.48328      5.31606     11.39080        -0.004286     -0.004621     -0.007332
      5.39201      1.32203      6.48400        -0.021506      0.017941     -0.024172
      5.44997      9.20843      1.72101         0.010141      0.011648     -0.003898
      5.43326      6.76373      6.53152         0.005587      0.015094      0.009123
     -3.69375     11.83401      1.59152         0.003406      0.011426      0.005563
      1.53683      5.16990      8.21903         0.004847      0.016601     -0.021088
      1.57681     10.63828      8.18778         0.035195     -0.048925      0.001470
      8.41551      1.23126      3.29694         0.011495      0.027573     -0.008224
      8.47490      9.26818     13.08217         0.008534      0.015652     -0.011532
      8.44833      6.64161      3.30025        -0.003869     -0.037308     -0.006993
     10.67074      0.15506     13.09038         0.008431      0.011441      0.024746
      1.55213      2.79491     12.99799        -0.003023     -0.015872      0.008421
     11.78912      1.32779      1.92394         0.005415     -0.006790      0.023791
     -1.89453      9.33750     11.68810        -0.000716     -0.001824      0.007320
      0.00980      5.50668     11.86437         0.018674      0.001439      0.006540
     -1.83257      6.94406      7.96019         0.017041      0.014369      0.000869
      1.97340      6.60129      7.95096         0.003883      0.013007     -0.020321
      6.89016      1.56031      6.83395         0.001816      0.005587      0.026168
      4.89282     10.87113     13.13312         0.006013      0.003401      0.020208
      6.86135      9.61913      2.11574         0.029556     -0.015780      0.030712
     -4.81504     10.63852     12.74977        -0.004546      0.001540     -0.027991
      8.86584      2.63833      2.97636         0.003705     -0.007610     -0.016270
      5.00597      5.34054      6.86418         0.012391      0.000151      0.011866
      5.04144      3.03857      3.34187         0.012808      0.003753      0.028836
      2.02095      8.99398     11.36405        -0.013289      0.004368     -0.020139
      0.07777     10.39412      7.84864        -0.002660     -0.002786     -0.032024
      8.78581      5.00320      6.76610        -0.006108      0.001496     -0.013006
      0.13742      2.45268     12.55192        -0.002329      0.004273     -0.024121
      2.03862      1.07190      1.55444        -0.025077      0.012167     -0.012744
      6.95230      6.41061      2.85366        -0.017361      0.017009     -0.017638
     11.39627      3.77049      2.36329         0.003881      0.000145      0.004930
     -2.30781     11.78906     12.04356         0.002288      0.005704     -0.003575
     -2.07861      4.18049     12.20473        -0.003351      0.001151      0.005017
     11.21613      4.18556      7.52211         0.004739      0.014448     -0.004325
      4.43179      7.77564      7.05477        -0.024852      0.005236     -0.008739
      4.89151      0.24228      7.46905        -0.010595      0.000214      0.008524
      4.34416      8.15215     12.38436        -0.003126      0.004164      0.002210
      4.95673      8.11409      2.70960        -0.022822     -0.015658      0.035339
      4.29213      0.38946      2.45381        -0.011212      0.013399     -0.001281
     -4.24584      7.76681      7.16082         0.004647     -0.013982     -0.009976
      2.10393      3.91473     12.07105         0.022510     -0.007068     -0.008686
      2.65348      3.75682      2.36610         0.010796     -0.011495      0.004066
      2.68056     11.67214     12.20524         0.013478     -0.003754     -0.002056
      9.00036      7.80503      2.49942         0.032053      0.014269     -0.013832
      2.07322     11.69665      7.17611         0.011518      0.001044     -0.019425
      2.52804      4.16788      7.65070         0.010703     -0.002445     -0.011310
     -4.42816      8.19365     12.33075        -0.004471      0.001537      0.006284
      9.28604      0.18291      2.64114         0.015361     -0.016616      0.008121
     -0.06385      2.84180      2.09873         0.009204      0.006203      0.028236
      0.00338     10.96516     11.75975         0.008753      0.002027      0.016045
     -2.20280      6.59336     11.73797         0.006163      0.002338     -0.002828
      0.15141      4.91392      7.69552         0.001687      0.001763     -0.022058
      2.33278      9.37824      7.91838         0.006333     -0.012037     -0.002260
      4.62935      2.57557      6.77563        -0.016297      0.026946     -0.018231
      7.03015      9.12774     12.63796         0.002439      0.000169     -0.006627
      4.49617     10.35970      1.91190         0.003052      0.006325     -0.003669
      2.46735      1.61505     12.78060         0.008815      0.003930      0.003496
      9.19833      5.38992      2.92196         0.000754     -0.017400      0.014343
      6.82334      7.04483      7.02992         0.022587     -0.000692      0.005546
      6.97876      1.00434      2.89349         0.008198     -0.001949     -0.025160
     -2.38481      9.49846      7.73362         0.004677      0.001015     -0.006329
      2.47111      6.45764     11.74016         0.006951      0.006976     -0.002371
      4.46539      5.55469      2.89011         0.033308      0.001793      0.010445
     11.30072      1.46199     12.62543         0.007928     -0.007449     -0.010908
     -4.25720     10.50718      2.08414         0.006353     -0.008918      0.028295
      9.35605      2.44727      6.96194         0.004841      0.013259      0.005543
     -1.58753      2.98363      0.12181         0.008207     -0.007736     -0.023605
     -1.57145     11.00324      9.83133         0.011154     -0.001831     -0.004493
     -1.47492      4.97231      9.93007         0.011177     -0.000516      0.002671
      3.76057      7.74250      9.83028         0.009316     -0.008104     -0.013468
      5.25976      0.80752      5.07362         0.028533     -0.014807     -0.000361
      5.39874      8.64207      0.31909         0.011531     -0.024616     -0.016506
     -3.15024     11.67298      0.16563         0.007701     -0.023783     -0.005716
     10.42060      3.83218      5.02658         0.009473     -0.013631     -0.007780
      5.45227      6.93484      4.97476         0.008374     -0.020892     -0.031372
     -3.48601      8.13941      9.66663        -0.005035      0.009697     -0.003208
      1.53194      4.91586      9.76363        -0.003699      0.001568     -0.002066
      3.28750      4.29719      4.87567        -0.020437      0.043218     -0.002968
     10.11640      0.31575     14.51354        -0.001909      0.016836      0.010559
      8.60124      9.00444     14.58039         0.009062      0.023758     -0.001200
      8.53387      0.98439      4.84009        -0.018712      0.017324     -0.000358
      1.71263     11.18916      9.58378        -0.009924      0.022114      0.021699
      1.58651      3.30910     14.42074        -0.006961      0.015601      0.012099
      8.45391      6.96028      4.76682        -0.020741      0.009235     -0.007956
 -----------------------------------------------------------------------------------
    total drift:                               -0.280510      0.000206      0.434224


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.67741936 eV

  energy  without entropy=    -1008.67741936  energy(sigma->0) =    -1008.67741936
 
 d Force =-0.3345855E-04[-0.713E-04, 0.441E-05]  d Energy = 0.1005764E-03-0.134E-03
 d Force = 0.1936599E-01[ 0.194E-01, 0.194E-01]  d Ewald  = 0.1395032E-01 0.542E-02


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


    POTLOK:  cpu time      2.3353: real time      2.3410


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


 stress matrix after NEB project (eV)
      0.18044      0.03050     -0.00368
      0.02807      0.09487     -0.08241
     -0.00305     -0.08071      0.01748
  FORCES: max atom, RMS     0.237252    0.035933
  FORCE total and by dimension    0.375157    0.172224
  Stress total and by dimension    0.238564    0.180445


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


    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   :      45226.65 KBytes
  max/ min on nodes  :       1618.12        997.84

    ORTHCH:  cpu time      0.1850: real time      0.1854
    POTLOK:  cpu time      2.4240: real time      2.4299
    EDDIAG:  cpu time      0.5201: real time      0.5214
     LOOP+:  cpu time     60.5173: real time     60.6733


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      3.0718: real time      3.0796
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0795: real time      3.0873

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.5922555E-04  (-0.1679862E-03)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3843194 magnetization       0.0525559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25726863
  Ewald energy   TEWEN  =     -4131.30505617
  -Hartree energ DENC   =    -65327.44682991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85975118
  PAW double counting   =     84533.02965651   -91966.81799909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.53111329
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67748054 eV

  energy without entropy =    -1008.67748054  energy(sigma->0) =    -1008.67748054


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




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


    TRIAL :  cpu time      2.2250: real time      2.2305
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2263: real time      2.2321

 eigenvalue-minimisations  :  1900
 total energy-change (2. order) :-0.2470857E-05  (-0.2471000E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3843194 magnetization       0.0525559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25726863
  Ewald energy   TEWEN  =     -4131.30505617
  -Hartree energ DENC   =    -65327.44682991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85975118
  PAW double counting   =     84533.02965651   -91966.81799909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.53111576
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67748301 eV

  energy without entropy =    -1008.67748301  energy(sigma->0) =    -1008.67748301


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




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


    TRIAL :  cpu time      1.7809: real time      1.7853
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7818: real time      1.7867

 eigenvalue-minimisations  :  1380
 total energy-change (2. order) :-0.2856104E-06  (-0.2851342E-06)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3843194 magnetization       0.0525559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25726863
  Ewald energy   TEWEN  =     -4131.30505617
  -Hartree energ DENC   =    -65327.44682991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85975118
  PAW double counting   =     84533.02965651   -91966.81799909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.53111605
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67748330 eV

  energy without entropy =    -1008.67748330  energy(sigma->0) =    -1008.67748330


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




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


    TRIAL :  cpu time      1.6922: real time      1.6965
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6933: real time      1.6979

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.6418850E-07  (-0.6397628E-07)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3843194 magnetization       0.0525559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25726863
  Ewald energy   TEWEN  =     -4131.30505617
  -Hartree energ DENC   =    -65327.44682991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85975118
  PAW double counting   =     84533.02965651   -91966.81799909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.53111611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67748336 eV

  energy without entropy =    -1008.67748336  energy(sigma->0) =    -1008.67748336


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




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


    TRIAL :  cpu time      1.6777: real time      1.6819
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      1.8312: real time      1.8360

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.3965397E-07  (-0.4054126E-07)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3808791 magnetization       0.0525815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25726863
  Ewald energy   TEWEN  =     -4131.30505617
  -Hartree energ DENC   =    -65327.44682991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85975118
  PAW double counting   =     84533.02965651   -91966.81799909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.53111615
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67748340 eV

  energy without entropy =    -1008.67748340  energy(sigma->0) =    -1008.67748340


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4784: real time      0.4795
    SETDIJ:  cpu time      1.8097: real time      1.8141
    TRIAL :  cpu time      1.9116: real time      1.9170
    CORREC:  cpu time      3.1806: real time      3.1886
    CHARGE:  cpu time      0.1622: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      7.5435: real time      7.5631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4657300E-04  (-0.1589507E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3806605 magnetization       0.0525955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25726863
  Ewald energy   TEWEN  =     -4131.30505617
  -Hartree energ DENC   =    -65327.35172167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85604650
  PAW double counting   =     84533.60313600   -91967.32003994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.69391178
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67743683 eV

  energy without entropy =    -1008.67743683  energy(sigma->0) =    -1008.67743683


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4891: real time      0.4905
    SETDIJ:  cpu time      1.7797: real time      1.7840
    TRIAL :  cpu time      1.8659: real time      1.8708
    CORREC:  cpu time      3.1567: real time      3.1646
    EDDIAG:  cpu time      0.5118: real time      0.5131
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.9550: real time      7.9756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3236142E-05  (-0.7759619E-06)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3812958 magnetization       0.0526000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25726863
  Ewald energy   TEWEN  =     -4131.30505617
  -Hartree energ DENC   =    -65327.28494401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85353249
  PAW double counting   =     84533.50672839   -91967.19362876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.78818224
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67744006 eV

  energy without entropy =    -1008.67744006  energy(sigma->0) =    -1008.67744006


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


  average scaling for gradient   0.8965


 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 -85.8165       2 -53.8246       3 -54.2197       4 -54.2053       5 -53.9703
       6 -51.6962       7 -52.2366       8 -51.9571       9 -51.7201      10-106.0149
      11-105.8693      12-105.4430      13-105.8810      14-105.5166      15-105.9898
      16-104.7653      17-105.6393      18-105.3669      19-105.7443      20-105.6788
      21-105.3638      22-104.7684      23-105.7788      24 -84.9119      25 -85.5241
      26 -85.2144      27 -86.1110      28 -85.4370      29 -85.2402      30 -85.0569
      31 -85.2370      32 -86.0652      33 -85.5345      34 -84.8910      35 -85.2214
      36 -85.0343      37 -85.4245      38-125.3186      39-125.5261      40-126.2435
      41-123.5168      42-125.4001      43-126.8915      44-125.2673      45-125.5755
      46-125.3022      47-125.5436      48-125.4235      49-124.1928      50-123.9626
      51-126.8637      52-123.5342      53-125.5686      54-125.2770      55-126.2357
      56-125.0703      57-125.5977      58-125.3662      59-123.4563      60-125.3289
      61-126.7888      62-123.8133      63-126.3308      64-125.3901      65-123.4363
      66-126.2541      67-124.0625      68-125.3359      69-125.3903      70-126.7725
      71-125.3903      72-125.0551      73-125.6034      74-125.1091      75-125.5451
      76-125.3404      77-125.0513      78-125.9224      79-125.9911      80-125.0573
      81-125.6409      82-125.6444      83-125.3268      84-125.0390      85-125.5796
      86-125.0964      87-125.0338      88-125.3561      89-125.2858      90-125.3196
      91-125.1213      92-125.2962      93-126.6200      94-125.1733      95-123.8165
      96-125.9646      97-125.4599      98-125.3578      99-123.7178     100-126.3542
     101-123.6794     102-126.2855     103-124.2222     104-125.3311     105-125.2745
     106-126.6426     107-125.9294     108-125.4579     109-125.1912
 
 
 
 E-fermi :   1.1481     XC(G=0):  -6.4970     alpha+bet : -5.9056

 Fermi energy:         1.1481310221

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1677      1.00000
      2    -140.1527      1.00000
      3    -139.9201      1.00000
      4    -139.7725      1.00000
      5    -138.1737      1.00000
      6    -137.8934      1.00000
      7    -137.6547      1.00000
      8    -137.6289      1.00000
      9    -113.1248      1.00000
     10    -106.8384      1.00000
     11    -106.8141      1.00000
     12    -106.7043      1.00000
     13    -106.6932      1.00000
     14    -106.6039      1.00000
     15    -106.5683      1.00000
     16    -106.5023      1.00000
     17    -106.4626      1.00000
     18    -106.3397      1.00000
     19    -106.2655      1.00000
     20    -106.1895      1.00000
     21    -106.1867      1.00000
     22    -105.5925      1.00000
     23    -105.5885      1.00000
     24     -94.4173      1.00000
     25     -94.4022      1.00000
     26     -94.3996      1.00000
     27     -94.3853      1.00000
     28     -94.3355      1.00000
     29     -94.3207      1.00000
     30     -94.1615      1.00000
     31     -94.1510      1.00000
     32     -94.1036      1.00000
     33     -94.0124      1.00000
     34     -94.0020      1.00000
     35     -93.9522      1.00000
     36     -92.4207      1.00000
     37     -92.3782      1.00000
     38     -92.3659      1.00000
     39     -92.1398      1.00000
     40     -92.1000      1.00000
     41     -92.0851      1.00000
     42     -91.9133      1.00000
     43     -91.8889      1.00000
     44     -91.8519      1.00000
     45     -91.8411      1.00000
     46     -91.8268      1.00000
     47     -91.8165      1.00000
     48     -69.0504      1.00000
     49     -69.0399      1.00000
     50     -69.0096      1.00000
     51     -66.5785      1.00000
     52     -66.5666      1.00000
     53     -66.5579      1.00000
     54     -66.5531      1.00000
     55     -66.5420      1.00000
     56     -66.5340      1.00000
     57     -66.4466      1.00000
     58     -66.4355      1.00000
     59     -66.4347      1.00000
     60     -66.4243      1.00000
     61     -66.4180      1.00000
     62     -66.4068      1.00000
     63     -66.3558      1.00000
     64     -66.3387      1.00000
     65     -66.3229      1.00000
     66     -66.3016      1.00000
     67     -66.2981      1.00000
     68     -66.2690      1.00000
     69     -66.2588      1.00000
     70     -66.2322      1.00000
     71     -66.2152      1.00000
     72     -66.2027      1.00000
     73     -66.2015      1.00000
     74     -66.1565      1.00000
     75     -66.0966      1.00000
     76     -66.0764      1.00000
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     78     -66.0212      1.00000
     79     -66.0050      1.00000
     80     -65.9586      1.00000
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     83     -65.9240      1.00000
     84     -65.9200      1.00000
     85     -65.8866      1.00000
     86     -65.8841      1.00000
     87     -65.3620      1.00000
     88     -65.3598      1.00000
     89     -65.3251      1.00000
     90     -65.3184      1.00000
     91     -65.2745      1.00000
     92     -65.2719      1.00000
     93     -25.6837      1.00000
     94     -25.3718      1.00000
     95     -24.9722      1.00000
     96     -24.9569      1.00000
     97     -24.9414      1.00000
     98     -24.8895      1.00000
     99     -24.6697      1.00000
    100     -24.6437      1.00000
    101     -24.5352      1.00000
    102     -24.5059      1.00000
    103     -24.3457      1.00000
    104     -24.3094      1.00000
    105     -24.2012      1.00000
    106     -24.1689      1.00000
    107     -23.9345      1.00000
    108     -23.3514      1.00000
    109     -23.3229      1.00000
    110     -23.1739      1.00000
    111     -23.1257      1.00000
    112     -22.9487      1.00000
    113     -22.8929      1.00000
    114     -22.8554      1.00000
    115     -22.6861      1.00000
    116     -22.6477      1.00000
    117     -22.5935      1.00000
    118     -22.5581      1.00000
    119     -22.4927      1.00000
    120     -22.4658      1.00000
    121     -22.3794      1.00000
    122     -22.3335      1.00000
    123     -22.2627      1.00000
    124     -22.2498      1.00000
    125     -22.2452      1.00000
    126     -22.2142      1.00000
    127     -22.1936      1.00000
    128     -22.1710      1.00000
    129     -22.1468      1.00000
    130     -22.0548      1.00000
    131     -22.0289      1.00000
    132     -21.9993      1.00000
    133     -21.9818      1.00000
    134     -21.9815      1.00000
    135     -21.9762      1.00000
    136     -21.9534      1.00000
    137     -21.9405      1.00000
    138     -21.9161      1.00000
    139     -21.9079      1.00000
    140     -21.8891      1.00000
    141     -21.8842      1.00000
    142     -21.8634      1.00000
    143     -21.8405      1.00000
    144     -21.8099      1.00000
    145     -21.8009      1.00000
    146     -21.7648      1.00000
    147     -21.7517      1.00000
    148     -21.7440      1.00000
    149     -21.7264      1.00000
    150     -21.6958      1.00000
    151     -21.6804      1.00000
    152     -21.6505      1.00000
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    164     -19.5422      1.00000
    165     -14.1273      1.00000
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    167     -13.2722      1.00000
    168     -13.1991      1.00000
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    190     -10.0007      1.00000
    191      -9.9225      1.00000
    192      -9.8809      1.00000
    193      -9.7909      1.00000
    194      -9.7644      1.00000
    195      -9.7088      1.00000
    196      -9.5701      1.00000
    197      -9.5292      1.00000
    198      -9.5075      1.00000
    199      -9.3787      1.00000
    200      -9.3574      1.00000
    201      -9.2799      1.00000
    202      -9.2553      1.00000
    203      -9.1360      1.00000
    204      -9.1316      1.00000
    205      -9.0548      1.00000
    206      -9.0358      1.00000
    207      -8.9861      1.00000
    208      -8.9100      1.00000
    209      -8.9026      1.00000
    210      -8.8749      1.00000
    211      -8.8461      1.00000
    212      -8.8338      1.00000
    213      -8.7854      1.00000
    214      -8.7622      1.00000
    215      -8.7215      1.00000
    216      -8.6586      1.00000
    217      -8.5907      1.00000
    218      -8.5247      1.00000
    219      -8.4988      1.00000
    220      -8.4454      1.00000
    221      -8.4300      1.00000
    222      -8.3941      1.00000
    223      -8.2858      1.00000
    224      -8.2289      1.00000
    225      -7.9649      1.00000
    226      -7.7600      1.00000
    227      -7.6107      1.00000
    228      -7.5362      1.00000
    229      -7.4337      1.00000
    230      -7.3846      1.00000
    231      -7.3420      1.00000
    232      -7.2352      1.00000
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    234      -7.1400      1.00000
    235      -7.0365      1.00000
    236      -7.0111      1.00000
    237      -6.9832      1.00000
    238      -6.9180      1.00000
    239      -6.8496      1.00000
    240      -6.8158      1.00000
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    246      -6.5621      1.00000
    247      -6.5401      1.00000
    248      -6.5295      1.00000
    249      -6.5083      1.00000
    250      -6.4881      1.00000
    251      -6.4738      1.00000
    252      -6.4664      1.00000
    253      -6.4097      1.00000
    254      -6.3973      1.00000
    255      -6.3777      1.00000
    256      -6.3663      1.00000
    257      -6.3569      1.00000
    258      -6.3179      1.00000
    259      -6.2984      1.00000
    260      -6.2574      1.00000
    261      -6.2186      1.00000
    262      -6.1607      1.00000
    263      -6.1357      1.00000
    264      -6.1235      1.00000
    265      -6.0819      1.00000
    266      -5.9696      1.00000
    267      -5.9197      1.00000
    268      -5.9100      1.00000
    269      -5.8693      1.00000
    270      -5.8550      1.00000
    271      -5.8476      1.00000
    272      -5.8228      1.00000
    273      -5.8197      1.00000
    274      -5.8007      1.00000
    275      -5.7582      1.00000
    276      -5.7100      1.00000
    277      -5.7003      1.00000
    278      -5.5373      1.00000
    279      -5.5260      1.00000
    280      -5.4943      1.00000
    281      -5.4680      1.00000
    282      -5.4611      1.00000
    283      -5.4452      1.00000
    284      -5.3995      1.00000
    285      -5.3695      1.00000
    286      -5.3518      1.00000
    287      -5.3420      1.00000
    288      -5.3298      1.00000
    289      -5.2816      1.00000
    290      -5.2692      1.00000
    291      -5.2473      1.00000
    292      -5.2258      1.00000
    293      -5.1933      1.00000
    294      -5.1858      1.00000
    295      -5.1581      1.00000
    296      -5.1436      1.00000
    297      -5.1221      1.00000
    298      -5.1118      1.00000
    299      -5.1052      1.00000
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    520       9.4386      0.00000
 Fermi energy:         1.1481310221

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1677      1.00000
      2    -140.1526      1.00000
      3    -139.9199      1.00000
      4    -139.7724      1.00000
      5    -138.1737      1.00000
      6    -137.8934      1.00000
      7    -137.6546      1.00000
      8    -137.6289      1.00000
      9    -113.0705      1.00000
     10    -106.8384      1.00000
     11    -106.8141      1.00000
     12    -106.7043      1.00000
     13    -106.6932      1.00000
     14    -106.6040      1.00000
     15    -106.5684      1.00000
     16    -106.5023      1.00000
     17    -106.4626      1.00000
     18    -106.3398      1.00000
     19    -106.2655      1.00000
     20    -106.1895      1.00000
     21    -106.1867      1.00000
     22    -105.5925      1.00000
     23    -105.5885      1.00000
     24     -94.4173      1.00000
     25     -94.4022      1.00000
     26     -94.3996      1.00000
     27     -94.3853      1.00000
     28     -94.3355      1.00000
     29     -94.3207      1.00000
     30     -94.1613      1.00000
     31     -94.1508      1.00000
     32     -94.1033      1.00000
     33     -94.0125      1.00000
     34     -94.0020      1.00000
     35     -93.9522      1.00000
     36     -92.4204      1.00000
     37     -92.3778      1.00000
     38     -92.3657      1.00000
     39     -92.1398      1.00000
     40     -92.0999      1.00000
     41     -92.0851      1.00000
     42     -91.9133      1.00000
     43     -91.8889      1.00000
     44     -91.8519      1.00000
     45     -91.8411      1.00000
     46     -91.8268      1.00000
     47     -91.8165      1.00000
     48     -69.0512      1.00000
     49     -68.9858      1.00000
     50     -68.9611      1.00000
     51     -66.5785      1.00000
     52     -66.5666      1.00000
     53     -66.5579      1.00000
     54     -66.5531      1.00000
     55     -66.5420      1.00000
     56     -66.5340      1.00000
     57     -66.4467      1.00000
     58     -66.4355      1.00000
     59     -66.4347      1.00000
     60     -66.4243      1.00000
     61     -66.4180      1.00000
     62     -66.4068      1.00000
     63     -66.3560      1.00000
     64     -66.3389      1.00000
     65     -66.3229      1.00000
     66     -66.3019      1.00000
     67     -66.2982      1.00000
     68     -66.2691      1.00000
     69     -66.2588      1.00000
     70     -66.2322      1.00000
     71     -66.2152      1.00000
     72     -66.2027      1.00000
     73     -66.2015      1.00000
     74     -66.1565      1.00000
     75     -66.0966      1.00000
     76     -66.0764      1.00000
     77     -66.0333      1.00000
     78     -66.0212      1.00000
     79     -66.0051      1.00000
     80     -65.9586      1.00000
     81     -65.9450      1.00000
     82     -65.9425      1.00000
     83     -65.9240      1.00000
     84     -65.9200      1.00000
     85     -65.8866      1.00000
     86     -65.8841      1.00000
     87     -65.3620      1.00000
     88     -65.3598      1.00000
     89     -65.3251      1.00000
     90     -65.3184      1.00000
     91     -65.2745      1.00000
     92     -65.2719      1.00000
     93     -25.6838      1.00000
     94     -25.3720      1.00000
     95     -24.9740      1.00000
     96     -24.9583      1.00000
     97     -24.9419      1.00000
     98     -24.8896      1.00000
     99     -24.6722      1.00000
    100     -24.6445      1.00000
    101     -24.5364      1.00000
    102     -24.5073      1.00000
    103     -24.3458      1.00000
    104     -24.3095      1.00000
    105     -24.2012      1.00000
    106     -24.1689      1.00000
    107     -23.9345      1.00000
    108     -23.3517      1.00000
    109     -23.3230      1.00000
    110     -23.1810      1.00000
    111     -23.1260      1.00000
    112     -22.9491      1.00000
    113     -22.8930      1.00000
    114     -22.8555      1.00000
    115     -22.6869      1.00000
    116     -22.6487      1.00000
    117     -22.5990      1.00000
    118     -22.5585      1.00000
    119     -22.4953      1.00000
    120     -22.4674      1.00000
    121     -22.3799      1.00000
    122     -22.3336      1.00000
    123     -22.2638      1.00000
    124     -22.2501      1.00000
    125     -22.2474      1.00000
    126     -22.2195      1.00000
    127     -22.2142      1.00000
    128     -22.1713      1.00000
    129     -22.1488      1.00000
    130     -22.0580      1.00000
    131     -22.0292      1.00000
    132     -21.9995      1.00000
    133     -21.9821      1.00000
    134     -21.9816      1.00000
    135     -21.9766      1.00000
    136     -21.9540      1.00000
    137     -21.9406      1.00000
    138     -21.9164      1.00000
    139     -21.9081      1.00000
    140     -21.8895      1.00000
    141     -21.8863      1.00000
    142     -21.8635      1.00000
    143     -21.8407      1.00000
    144     -21.8100      1.00000
    145     -21.8017      1.00000
    146     -21.7656      1.00000
    147     -21.7517      1.00000
    148     -21.7440      1.00000
    149     -21.7265      1.00000
    150     -21.6958      1.00000
    151     -21.6804      1.00000
    152     -21.6505      1.00000
    153     -21.0130      1.00000
    154     -20.7340      1.00000
    155     -20.5584      1.00000
    156     -20.4525      1.00000
    157     -20.3278      1.00000
    158     -20.2676      1.00000
    159     -20.0314      1.00000
    160     -19.9934      1.00000
    161     -19.8242      1.00000
    162     -19.7492      1.00000
    163     -19.7204      1.00000
    164     -19.5422      1.00000
    165     -14.1275      1.00000
    166     -13.3540      1.00000
    167     -13.2724      1.00000
    168     -13.1998      1.00000
    169     -13.0345      1.00000
    170     -12.6043      1.00000
    171     -12.2103      1.00000
    172     -12.1493      1.00000
    173     -12.0962      1.00000
    174     -12.0655      1.00000
    175     -11.8314      1.00000
    176     -11.7955      1.00000
    177     -11.7787      1.00000
    178     -11.5242      1.00000
    179     -11.3921      1.00000
    180     -10.8454      1.00000
    181     -10.7892      1.00000
    182     -10.7651      1.00000
    183     -10.7016      1.00000
    184     -10.4518      1.00000
    185     -10.2905      1.00000
    186     -10.2532      1.00000
    187     -10.1823      1.00000
    188     -10.1543      1.00000
    189     -10.0354      1.00000
    190     -10.0013      1.00000
    191      -9.9245      1.00000
    192      -9.8822      1.00000
    193      -9.7914      1.00000
    194      -9.7652      1.00000
    195      -9.7121      1.00000
    196      -9.5708      1.00000
    197      -9.5308      1.00000
    198      -9.5089      1.00000
    199      -9.3803      1.00000
    200      -9.3577      1.00000
    201      -9.2807      1.00000
    202      -9.2561      1.00000
    203      -9.1365      1.00000
    204      -9.1324      1.00000
    205      -9.0557      1.00000
    206      -9.0362      1.00000
    207      -8.9869      1.00000
    208      -8.9104      1.00000
    209      -8.9034      1.00000
    210      -8.8751      1.00000
    211      -8.8463      1.00000
    212      -8.8342      1.00000
    213      -8.7856      1.00000
    214      -8.7639      1.00000
    215      -8.7218      1.00000
    216      -8.6588      1.00000
    217      -8.5911      1.00000
    218      -8.5252      1.00000
    219      -8.4992      1.00000
    220      -8.4464      1.00000
    221      -8.4302      1.00000
    222      -8.3952      1.00000
    223      -8.2864      1.00000
    224      -8.2291      1.00000
    225      -7.9653      1.00000
    226      -7.7705      1.00000
    227      -7.6109      1.00000
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    235      -7.0370      1.00000
    236      -7.0151      1.00000
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    238      -6.9255      1.00000
    239      -6.8501      1.00000
    240      -6.8159      1.00000
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    242      -6.6877      1.00000
    243      -6.6383      1.00000
    244      -6.6036      1.00000
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    256      -6.3669      1.00000
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    261      -6.2206      1.00000
    262      -6.1614      1.00000
    263      -6.1370      1.00000
    264      -6.1295      1.00000
    265      -6.0835      1.00000
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    268      -5.9109      1.00000
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    368      -3.2122      1.00000
    369      -3.1713      1.00000
    370      -3.0688      1.00000
    371      -2.9187      1.00000
    372      -2.8594      1.00000
    373      -2.8568      1.00000
    374      -2.7838      1.00000
    375      -2.6715      1.00000
    376      -2.6186      1.00000
    377      -2.5936      1.00000
    378      -2.5286      1.00000
    379      -2.2027      1.00000
    380      -2.1285      1.00000
    381       0.1643      1.00000
    382       0.2109      1.00000
    383       0.2209      1.00000
    384       0.2363      1.00000
    385       0.3192      1.00000
    386       0.6802      1.00000
    387       3.3335      0.00000
    388       3.9955      0.00000
    389       4.1120      0.00000
    390       4.3856      0.00000
    391       4.4464      0.00000
    392       4.6408      0.00000
    393       4.6916      0.00000
    394       4.7779      0.00000
    395       5.0096      0.00000
    396       5.0469      0.00000
    397       5.1200      0.00000
    398       5.1717      0.00000
    399       5.2776      0.00000
    400       5.3549      0.00000
    401       5.4873      0.00000
    402       5.4926      0.00000
    403       5.5794      0.00000
    404       5.5842      0.00000
    405       5.6333      0.00000
    406       5.7252      0.00000
    407       5.8543      0.00000
    408       5.9367      0.00000
    409       5.9487      0.00000
    410       6.0742      0.00000
    411       6.1162      0.00000
    412       6.2406      0.00000
    413       6.2712      0.00000
    414       6.2773      0.00000
    415       6.3549      0.00000
    416       6.3963      0.00000
    417       6.4622      0.00000
    418       6.4936      0.00000
    419       6.5021      0.00000
    420       6.5579      0.00000
    421       6.5665      0.00000
    422       6.5876      0.00000
    423       6.6596      0.00000
    424       6.6895      0.00000
    425       6.7243      0.00000
    426       6.7440      0.00000
    427       6.7846      0.00000
    428       6.7987      0.00000
    429       6.8145      0.00000
    430       6.8374      0.00000
    431       6.8633      0.00000
    432       6.8836      0.00000
    433       6.9362      0.00000
    434       6.9679      0.00000
    435       6.9781      0.00000
    436       6.9954      0.00000
    437       7.0248      0.00000
    438       7.0363      0.00000
    439       7.0653      0.00000
    440       7.0964      0.00000
    441       7.1147      0.00000
    442       7.1510      0.00000
    443       7.1737      0.00000
    444       7.2064      0.00000
    445       7.2179      0.00000
    446       7.2532      0.00000
    447       7.3010      0.00000
    448       7.3156      0.00000
    449       7.3647      0.00000
    450       7.3787      0.00000
    451       7.4073      0.00000
    452       7.4582      0.00000
    453       7.4801      0.00000
    454       7.5007      0.00000
    455       7.5287      0.00000
    456       7.5391      0.00000
    457       7.5603      0.00000
    458       7.6223      0.00000
    459       7.6678      0.00000
    460       7.6949      0.00000
    461       7.6969      0.00000
    462       7.7091      0.00000
    463       7.7259      0.00000
    464       7.7635      0.00000
    465       7.8090      0.00000
    466       7.8190      0.00000
    467       7.8310      0.00000
    468       7.8709      0.00000
    469       7.8900      0.00000
    470       7.9222      0.00000
    471       7.9388      0.00000
    472       7.9725      0.00000
    473       7.9998      0.00000
    474       8.0493      0.00000
    475       8.0616      0.00000
    476       8.0868      0.00000
    477       8.1033      0.00000
    478       8.1176      0.00000
    479       8.1468      0.00000
    480       8.1874      0.00000
    481       8.2326      0.00000
    482       8.2455      0.00000
    483       8.2889      0.00000
    484       8.3065      0.00000
    485       8.3403      0.00000
    486       8.3570      0.00000
    487       8.4063      0.00000
    488       8.4316      0.00000
    489       8.4630      0.00000
    490       8.5130      0.00000
    491       8.5431      0.00000
    492       8.5550      0.00000
    493       8.6103      0.00000
    494       8.6501      0.00000
    495       8.6609      0.00000
    496       8.7081      0.00000
    497       8.7410      0.00000
    498       8.7616      0.00000
    499       8.7830      0.00000
    500       8.8174      0.00000
    501       8.8438      0.00000
    502       8.8717      0.00000
    503       8.9137      0.00000
    504       8.9206      0.00000
    505       8.9304      0.00000
    506       8.9583      0.00000
    507       8.9822      0.00000
    508       9.0050      0.00000
    509       9.0543      0.00000
    510       9.1267      0.00000
    511       9.1857      0.00000
    512       9.1913      0.00000
    513       9.2080      0.00000
    514       9.2436      0.00000
    515       9.2824      0.00000
    516       9.3136      0.00000
    517       9.3319      0.00000
    518       9.3560      0.00000
    519       9.3766      0.00000
    520       9.4264      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
-80.014  15.864 -16.239   0.029   0.012  -0.042   0.024   0.010
 15.864   3.761  -6.477  -0.005  -0.002   0.006  -0.004  -0.002
-16.239  -6.477  15.952  -0.009  -0.001   0.002  -0.005  -0.000
  0.029  -0.005  -0.009 -72.663  -0.010  -0.001 -63.366  -0.009
  0.012  -0.002  -0.001  -0.010 -72.652  -0.003  -0.009 -63.360
 -0.042   0.006   0.002  -0.001  -0.003 -72.673  -0.004  -0.004
  0.024  -0.004  -0.005 -63.366  -0.009  -0.004 -55.307  -0.008
  0.010  -0.002  -0.000  -0.009 -63.360  -0.004  -0.008 -55.305
 -0.036   0.004  -0.001  -0.004  -0.004 -63.377  -0.006  -0.005
  0.016  -0.000   0.016   8.890   0.005   0.036   5.279   0.006
  0.007  -0.000   0.003   0.005   8.934   0.016   0.006   5.326
 -0.016   0.006  -0.024   0.036   0.016   8.915   0.039   0.018
 -0.002  -0.019   0.023  -0.036   0.000   0.030  -0.032   0.000
 -0.010  -0.003   0.006   0.017   0.031   0.000   0.016   0.028
  0.009  -0.009   0.010  -0.019   0.012   0.023  -0.017   0.011
 -0.003  -0.009   0.012   0.000  -0.035   0.008   0.000  -0.032
 -0.006  -0.007   0.010  -0.033  -0.004  -0.039  -0.031  -0.004
 -0.026   0.008   0.034   0.025   0.000  -0.023   0.021   0.000
  0.003   0.001   0.005  -0.009  -0.022   0.000  -0.009  -0.019
 -0.020   0.004   0.015   0.013  -0.010  -0.015   0.012  -0.008
 -0.010   0.004   0.014   0.000   0.024  -0.009   0.000   0.020
 -0.004   0.003   0.010   0.022   0.000   0.026   0.019   0.001
  0.054   0.025  -0.015  -0.002  -0.000   0.003   0.000  -0.000
  0.005   0.005  -0.003  -0.001   0.000  -0.000  -0.003  -0.001
  0.029   0.010  -0.005   0.000   0.003   0.001   0.001   0.003
  0.024   0.011  -0.006  -0.000  -0.003   0.004  -0.000  -0.001
  0.017   0.009  -0.006   0.003   0.002  -0.002   0.005   0.003
 -0.002  -0.001   0.004  -0.004   0.001  -0.011  -0.003   0.001
  0.000   0.000  -0.001  -0.006  -0.009  -0.002  -0.004  -0.007
 -0.000   0.000   0.001  -0.006  -0.004   0.004  -0.004  -0.004
 -0.001   0.000   0.001   0.002  -0.004   0.004   0.002  -0.003
  0.001  -0.000  -0.002   0.004  -0.006  -0.003   0.003  -0.005
 -0.003  -0.001   0.007   0.004  -0.004  -0.005   0.003  -0.003
 -0.001  -0.001  -0.000   0.015   0.000  -0.007   0.012   0.000
  0.003   0.003   0.001   0.008  -0.002   0.019   0.009  -0.002
 -0.001  -0.000  -0.001   0.011   0.015   0.005   0.012   0.018
  0.000   0.000  -0.000   0.008   0.011  -0.009   0.010   0.011
  0.001   0.001  -0.000  -0.006   0.003  -0.009  -0.006   0.005
 -0.002  -0.001  -0.000  -0.009   0.012   0.000  -0.010   0.013
  0.007   0.005   0.003  -0.011   0.008   0.010  -0.011   0.009
  0.002   0.001   0.001  -0.029  -0.000   0.016  -0.032  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.063  15.865 -16.206   0.037   0.013  -0.048   0.033   0.012
 15.865   3.732  -6.570  -0.009  -0.003   0.009  -0.009  -0.003
-16.206  -6.570  15.454   0.013   0.003  -0.012   0.004   0.001
  0.037  -0.009   0.013 -72.610  -0.024  -0.035 -63.318  -0.020
  0.013  -0.003   0.003  -0.024 -72.630  -0.029  -0.020 -63.334
 -0.048   0.009  -0.012  -0.035  -0.029 -72.648  -0.029  -0.024
  0.033  -0.009   0.004 -63.318  -0.020  -0.029 -55.270  -0.017
  0.012  -0.003   0.001  -0.020 -63.334  -0.024  -0.017 -55.283
 -0.042   0.008  -0.007  -0.029  -0.024 -63.350  -0.024  -0.021
  0.040   0.005  -0.038   9.012  -0.012  -0.020   5.376  -0.010
  0.012   0.001  -0.008  -0.012   8.996  -0.016  -0.010   5.364
 -0.033   0.001   0.006  -0.020  -0.016   8.993  -0.015  -0.013
 -0.038   0.008  -0.026  -0.039   0.000   0.033  -0.034   0.000
 -0.026   0.005  -0.009   0.015   0.035   0.000   0.013   0.030
 -0.001   0.002  -0.009  -0.020   0.013   0.023  -0.017   0.011
 -0.031   0.007  -0.016   0.000  -0.039   0.011   0.000  -0.033
 -0.021   0.004  -0.010  -0.037  -0.002  -0.040  -0.032  -0.002
  0.028  -0.010   0.025   0.032   0.001  -0.031   0.028   0.000
  0.023  -0.004   0.004  -0.007  -0.030   0.001  -0.008  -0.028
 -0.001  -0.003   0.009   0.018  -0.011  -0.017   0.016  -0.010
  0.026  -0.007   0.012   0.001   0.031  -0.013   0.000   0.028
  0.017  -0.004   0.006   0.029  -0.003   0.029   0.028  -0.002
 -0.022   0.012  -0.010  -0.023  -0.001   0.029  -0.019  -0.001
 -0.019   0.002  -0.005  -0.001   0.026  -0.001  -0.002   0.023
  0.000   0.004  -0.002  -0.015   0.009   0.010  -0.013   0.008
 -0.022   0.005  -0.007  -0.001  -0.022   0.013  -0.001  -0.019
 -0.013   0.004  -0.005  -0.023   0.007  -0.016  -0.020   0.007
 -0.002  -0.000   0.004  -0.002  -0.001  -0.001  -0.002  -0.001
  0.001   0.000  -0.002  -0.001  -0.002  -0.002  -0.001  -0.001
  0.000  -0.000  -0.001   0.000  -0.002  -0.000   0.001  -0.001
 -0.000  -0.000   0.001   0.001   0.001   0.001   0.001   0.001
  0.001   0.000  -0.002  -0.000  -0.001   0.001  -0.000  -0.001
 -0.004  -0.001   0.009   0.000  -0.001  -0.001   0.000  -0.001
 -0.001  -0.000   0.004   0.002   0.000  -0.000   0.001   0.000
  0.004   0.003  -0.000   0.012   0.002   0.013   0.010   0.002
 -0.001  -0.001  -0.001   0.009   0.012   0.011   0.008   0.011
  0.000  -0.000  -0.001  -0.001   0.011  -0.001  -0.000   0.009
  0.001   0.001  -0.001  -0.006  -0.003  -0.006  -0.005  -0.002
 -0.002  -0.001   0.001  -0.001   0.011  -0.003  -0.001   0.010
  0.007   0.006  -0.001  -0.005   0.008   0.008  -0.004   0.007
  0.002   0.002   0.000  -0.009  -0.000   0.004  -0.009  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.008   0.005   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
  0.008   1.021  -0.001  -0.140  -0.035   0.054   0.149   0.037  -0.057  -0.004  -0.001   0.002   0.088   0.020   0.030   0.042
  0.005  -0.001   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
  0.001  -0.140   0.001   2.092   0.002  -0.075  -0.121  -0.002   0.080   0.004   0.000  -0.002  -0.012   0.044   0.005   0.003
  0.000  -0.035   0.000   0.002   2.005  -0.031  -0.002  -0.028   0.034   0.000   0.002  -0.001   0.003  -0.010  -0.009  -0.009
 -0.001   0.054  -0.001  -0.075  -0.031   2.072   0.080   0.034  -0.100  -0.002  -0.001   0.003  -0.035   0.010   0.023  -0.035
 -0.001   0.149  -0.001  -0.121  -0.002   0.080   0.158   0.002  -0.086  -0.004  -0.000   0.002   0.014  -0.048  -0.006  -0.003
 -0.000   0.037  -0.000  -0.002  -0.028   0.034   0.002   0.058  -0.037  -0.000  -0.001   0.001  -0.003   0.010   0.010   0.010
  0.001  -0.057   0.001   0.080   0.034  -0.100  -0.086  -0.037   0.137   0.002   0.001  -0.003   0.038  -0.011  -0.026   0.038
  0.000  -0.004   0.000   0.004   0.000  -0.002  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.001   0.002  -0.000   0.000
  0.000  -0.001   0.000   0.000   0.002  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001
 -0.000   0.002  -0.000  -0.002  -0.001   0.003   0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.001  -0.001
  0.000   0.088   0.000  -0.012   0.003  -0.035   0.014  -0.003   0.038  -0.001   0.000  -0.001   1.993  -0.001  -0.002  -0.003
  0.000   0.020  -0.000   0.044  -0.010   0.010  -0.048   0.010  -0.011   0.002   0.000   0.000  -0.001   2.003   0.001  -0.002
 -0.000   0.030  -0.000   0.005  -0.009   0.023  -0.006   0.010  -0.026  -0.000  -0.000   0.001  -0.002   0.001   1.996  -0.003
  0.000   0.042   0.000   0.003  -0.009  -0.035  -0.003   0.010   0.038   0.000  -0.001  -0.001  -0.003  -0.002  -0.003   2.002
  0.000   0.034  -0.000  -0.019  -0.045  -0.047   0.021   0.049   0.052  -0.001  -0.001  -0.002  -0.010   0.006   0.000  -0.005
  0.000  -0.002  -0.000  -0.007  -0.001   0.006   0.008   0.001  -0.007  -0.000  -0.000   0.000  -0.004  -0.001  -0.000  -0.001
 -0.000   0.001   0.000  -0.002   0.003  -0.001   0.002  -0.004   0.001  -0.000   0.000  -0.000  -0.001  -0.006  -0.001   0.001
  0.000  -0.002  -0.000  -0.003  -0.000   0.004   0.004   0.000  -0.004  -0.000  -0.000   0.000  -0.000  -0.001  -0.004   0.000
 -0.000  -0.000  -0.000  -0.001  -0.004   0.005   0.001   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.005
  0.000   0.001   0.000  -0.003   0.003  -0.004   0.004  -0.003   0.004  -0.000   0.000  -0.000   0.002  -0.003  -0.001   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  -0.001   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  -0.001  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   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   0.001  -0.000   0.000  -0.001   0.003   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.005   0.001  -0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.003  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.001   0.003  -0.000  -0.002
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.001  -0.003  -0.000
  0.000   0.001   0.000  -0.000   0.002  -0.001   0.000  -0.002   0.001  -0.000   0.000  -0.000   0.000   0.002  -0.001  -0.002
 -0.000  -0.001  -0.000  -0.001   0.000   0.002   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.004  -0.000
  0.001   0.001  -0.000  -0.002   0.000   0.002   0.002   0.000  -0.002  -0.000  -0.000   0.000  -0.001   0.003  -0.000   0.004
  0.000   0.001  -0.000  -0.004   0.001   0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.004  -0.001  -0.001   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   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
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   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  -0.001  -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  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.914   0.001   0.198   0.041  -0.124  -0.216  -0.044   0.136   0.006   0.001  -0.004   0.100   0.024   0.042   0.051
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.198  -0.000  -0.040  -0.007   0.024   0.049   0.007  -0.029  -0.001  -0.000   0.000  -0.031  -0.003  -0.023  -0.004
 -0.000   0.041  -0.000  -0.007  -0.004   0.006   0.007   0.006  -0.008  -0.000   0.000   0.000  -0.001   0.040   0.009  -0.030
 -0.000  -0.124   0.000   0.024   0.006  -0.019  -0.029  -0.008   0.024   0.000   0.000  -0.000   0.040   0.001   0.011   0.016
  0.000  -0.216   0.000   0.049   0.007  -0.029  -0.059  -0.007   0.035   0.002   0.000  -0.001   0.034   0.003   0.025   0.004
  0.000  -0.044   0.000   0.007   0.006  -0.008  -0.007  -0.009   0.010   0.000   0.000  -0.000   0.001  -0.044  -0.010   0.033
 -0.000   0.136  -0.000  -0.029  -0.008   0.024   0.035   0.010  -0.029  -0.001  -0.000   0.001  -0.043  -0.001  -0.012  -0.018
  0.000   0.006  -0.000  -0.001  -0.000   0.000   0.002   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   0.002   0.000  -0.001
 -0.000  -0.004   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000   0.002   0.000   0.000   0.001
  0.000   0.100  -0.001  -0.031  -0.001   0.040   0.034   0.001  -0.043  -0.001  -0.000   0.002  -0.003  -0.002  -0.004  -0.005
  0.000   0.024  -0.000  -0.003   0.040   0.001   0.003  -0.044  -0.001  -0.000   0.002   0.000  -0.002   0.007  -0.001  -0.002
  0.000   0.042  -0.000  -0.023   0.009   0.011   0.025  -0.010  -0.012  -0.001   0.000   0.000  -0.004  -0.001   0.006  -0.002
  0.000   0.051  -0.000  -0.004  -0.030   0.016   0.004   0.033  -0.018  -0.000  -0.001   0.001  -0.005  -0.002  -0.002   0.004
  0.000   0.038  -0.000  -0.039   0.008  -0.020   0.042  -0.009   0.022  -0.001   0.000  -0.001  -0.003  -0.001  -0.001  -0.002
  0.000  -0.005   0.000   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.011   0.001  -0.001   0.001
  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  -0.011   0.000   0.002
  0.000  -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  -0.010   0.001
  0.000  -0.003   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.010
  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  -0.001   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001   0.000   0.001   0.000   0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.002  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.002   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.002
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.003  -0.000
  0.000  -0.000   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.002  -0.001  -0.001
  0.000   0.001  -0.000  -0.001   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.002  -0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.002   0.000   0.002
 -0.000  -0.001  -0.000  -0.002  -0.000   0.001  -0.000   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   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2642: real time      0.2648
    STRESS:  cpu time      3.0828: real time      3.0913
    FORCOR:  cpu time      0.4318: real time      0.4333
    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   961.25727   961.25727   961.25727
  Ewald   -1385.67830   130.67701 -2876.64058  1051.44325  -286.75109   810.23004
  Hartree 21735.41016 23140.63590 20451.29099  1002.97817  -302.70097   745.89772
  E(xc)   -4581.43872 -4581.56736 -4580.64413     0.30288    -0.18653     0.26097
  Local  -35699.91412-38623.15148-32931.43499 -2058.52466   594.32287 -1555.58561
  n-local   423.09147   426.96038   413.67217    -2.53716     9.89496     2.45350
  augment  3759.46364  3759.75478  3761.77368     1.22448    -0.71677     0.65970
  Kinetic 14788.55204 14786.08135 14801.31250     5.14895   -13.94097    -3.92096
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.74344     0.64783     0.58690     0.03592    -0.07850    -0.00464
  in kB       0.50020     0.43587     0.39488     0.02416    -0.05282    -0.00312
  external pressure =        0.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.30
      direct lattice vectors                 reciprocal lattice vectors
    13.766748565  0.058902734  0.026690622     0.072460216  0.041925054 -0.000415030
    -6.836089058 11.815534277  0.054013783    -0.000360244  0.084428258 -0.000511816
     0.032343566  0.088669536 14.603995603    -0.000131098 -0.000388886  0.068477063

  length of vectors
    13.766900449 13.650709921 14.604300599     0.083715980  0.084430578  0.068478292


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.123E+04 -.729E+03 0.315E+03   -.123E+04 0.735E+03 -.313E+03   0.408E+01 -.642E+01 -.193E+01
   -.193E+03 0.160E+03 -.190E+03   0.197E+03 -.154E+03 0.192E+03   -.375E+01 -.590E+01 -.145E+01
   -.243E+03 0.148E+03 -.165E+03   0.248E+03 -.140E+03 0.167E+03   -.548E+01 -.796E+01 -.222E+01
   0.257E+03 -.175E+03 0.107E+03   -.262E+03 0.167E+03 -.109E+03   0.534E+01 0.825E+01 0.200E+01
   -.940E+02 -.178E+03 0.252E+03   0.919E+02 0.173E+03 -.254E+03   0.210E+01 0.481E+01 0.204E+01
   0.273E+03 -.159E+03 0.178E+03   -.276E+03 0.151E+03 -.177E+03   0.302E+01 0.775E+01 -.146E+01
   0.136E+03 0.188E+03 0.315E+03   -.139E+03 -.194E+03 -.313E+03   0.235E+01 0.618E+01 -.191E+01
   -.298E+03 0.927E+02 -.241E+03   0.301E+03 -.870E+02 0.239E+03   -.281E+01 -.572E+01 0.247E+01
   -.243E+03 0.161E+03 -.241E+03   0.246E+03 -.153E+03 0.240E+03   -.299E+01 -.788E+01 0.140E+01
   -.187E+03 -.125E+03 0.140E+03   0.186E+03 0.123E+03 -.138E+03   0.664E+00 0.135E+01 -.109E+01
   0.286E+03 -.354E+02 0.163E+03   -.286E+03 0.351E+02 -.162E+03   -.380E+00 0.267E+00 -.104E+01
   -.755E+02 0.183E+03 0.167E+03   0.716E+02 -.186E+03 -.171E+03   0.381E+01 0.349E+01 0.383E+01
   -.290E+03 0.394E+02 -.132E+03   0.290E+03 -.393E+02 0.130E+03   0.532E+00 -.708E-01 0.125E+01
   0.796E+02 -.117E+03 -.848E+02   -.761E+02 0.119E+03 0.875E+02   -.350E+01 -.213E+01 -.274E+01
   0.182E+03 0.905E+02 -.794E+02   -.181E+03 -.891E+02 0.785E+02   -.717E+00 -.132E+01 0.884E+00
   -.398E+02 0.287E+03 0.124E+03   0.338E+02 -.285E+03 -.127E+03   0.590E+01 -.219E+01 0.311E+01
   -.232E+03 -.208E+03 0.118E+03   0.235E+03 0.205E+03 -.110E+03   -.371E+01 0.316E+01 -.816E+01
   -.218E+03 -.143E+03 0.275E+03   0.221E+03 0.143E+03 -.268E+03   -.258E+01 0.567E+00 -.769E+01
   -.547E+01 0.349E+03 0.246E+03   0.414E+01 -.342E+03 -.248E+03   0.132E+01 -.731E+01 0.132E+01
   -.196E+01 -.342E+03 -.229E+03   0.407E+01 0.333E+03 0.231E+03   -.212E+01 0.827E+01 -.163E+01
   0.238E+03 0.148E+03 -.275E+03   -.241E+03 -.147E+03 0.267E+03   0.280E+01 -.662E+00 0.809E+01
   0.527E+02 -.277E+03 -.194E+03   -.468E+02 0.275E+03 0.197E+03   -.596E+01 0.195E+01 -.357E+01
   0.160E+03 0.300E+03 -.347E+03   -.162E+03 -.296E+03 0.341E+03   0.225E+01 -.386E+01 0.648E+01
   -.541E+01 -.926E+02 -.656E+02   0.536E+01 0.931E+02 0.658E+02   0.251E-01 -.536E+00 -.177E+00
   -.124E+02 -.130E+03 -.120E+03   0.127E+02 0.128E+03 0.124E+03   -.278E+00 0.160E+01 -.450E+01
   0.148E+03 0.376E+02 -.101E+03   -.151E+03 -.381E+02 0.988E+02   0.354E+01 0.541E+00 0.270E+01
   0.134E+03 0.345E+02 -.784E+02   -.136E+03 -.327E+02 0.747E+02   0.236E+01 -.187E+01 0.389E+01
   0.679E+02 -.306E+02 -.346E+02   -.664E+02 0.327E+02 0.315E+02   -.161E+01 -.221E+01 0.320E+01
   -.701E+02 -.138E+03 -.154E+03   0.714E+02 0.137E+03 0.158E+03   -.127E+01 0.447E+00 -.482E+01
   -.948E+02 0.754E+02 -.653E+02   0.942E+02 -.751E+02 0.651E+02   0.588E+00 -.386E+00 0.275E+00
   0.222E+02 0.153E+03 0.500E+02   -.235E+02 -.153E+03 -.542E+02   0.136E+01 -.905E+00 0.440E+01
   -.132E+03 -.402E+02 0.437E+02   0.134E+03 0.383E+02 -.399E+02   -.248E+01 0.194E+01 -.397E+01
   0.133E+02 0.116E+03 0.123E+03   -.134E+02 -.114E+03 -.127E+03   0.171E+00 -.143E+01 0.466E+01
   0.166E+02 0.104E+03 0.874E+02   -.168E+02 -.104E+03 -.875E+02   0.124E+00 0.524E+00 0.116E+00
   -.155E+03 -.407E+02 0.110E+03   0.158E+03 0.411E+02 -.108E+03   -.348E+01 -.496E+00 -.265E+01
   0.920E+02 -.742E+02 0.875E+02   -.916E+02 0.738E+02 -.873E+02   -.398E+00 0.367E+00 -.265E+00
   -.106E+03 0.136E+02 0.708E+02   0.105E+03 -.155E+02 -.682E+02   0.173E+01 0.197E+01 -.270E+01
   -.157E+03 0.117E+02 -.205E+03   0.160E+03 -.367E+02 0.219E+03   -.317E+01 0.251E+02 -.142E+02
   -.129E+03 0.247E+01 -.285E+03   0.130E+03 -.312E+02 0.301E+03   -.115E+01 0.289E+02 -.154E+02
   0.186E+03 -.135E+03 -.320E+03   -.178E+03 0.148E+03 0.346E+03   -.746E+01 -.124E+02 -.256E+02
   -.228E+03 -.209E+02 0.214E+03   0.249E+03 0.221E+02 -.221E+03   -.208E+02 -.121E+01 0.748E+01
   0.158E+03 -.616E+01 0.156E+03   -.161E+03 0.337E+02 -.169E+03   0.358E+01 -.277E+02 0.131E+02
   0.158E+03 -.142E+03 -.268E+03   -.147E+03 0.157E+03 0.289E+03   -.104E+02 -.151E+02 -.204E+02
   -.784E+02 -.135E+03 0.152E+03   0.105E+03 0.124E+03 -.155E+03   -.264E+02 0.107E+02 0.244E+01
   0.222E+02 -.218E+03 -.240E+03   -.130E+01 0.237E+03 0.259E+03   -.210E+02 -.189E+02 -.186E+02
   0.161E+03 -.136E+02 0.230E+03   -.165E+03 0.381E+02 -.245E+03   0.333E+01 -.246E+02 0.150E+02
   0.129E+03 -.855E+01 0.299E+03   -.131E+03 0.373E+02 -.315E+03   0.125E+01 -.289E+02 0.160E+02
   -.208E+03 0.410E+02 -.336E+03   0.212E+03 -.681E+02 0.352E+03   -.410E+01 0.272E+02 -.159E+02
   -.261E+03 0.536E+02 0.196E+03   0.282E+03 -.507E+02 -.198E+03   -.212E+02 -.285E+01 0.205E+01
   0.209E+03 -.240E+02 -.188E+03   -.228E+03 0.216E+02 0.191E+03   0.189E+02 0.244E+01 -.279E+01
   -.149E+03 0.128E+03 0.226E+03   0.138E+03 -.144E+03 -.246E+03   0.102E+02 0.155E+02 0.201E+02
   0.246E+03 0.254E+02 -.269E+03   -.267E+03 -.266E+02 0.277E+03   0.210E+02 0.122E+01 -.850E+01
   -.452E+02 0.203E+03 0.267E+03   0.243E+02 -.219E+03 -.288E+03   0.210E+02 0.160E+02 0.206E+02
   0.835E+02 0.153E+03 -.120E+03   -.111E+03 -.144E+03 0.121E+03   0.280E+02 -.929E+01 -.172E+01
   -.231E+03 0.144E+03 0.349E+03   0.223E+03 -.158E+03 -.374E+03   0.782E+01 0.147E+02 0.249E+02
   -.171E+03 -.271E+03 0.944E+02   0.164E+03 0.302E+03 -.867E+02   0.702E+01 -.303E+02 -.775E+01
   -.168E+03 -.307E+03 0.485E+02   0.160E+03 0.339E+03 -.427E+02   0.787E+01 -.325E+02 -.579E+01
   0.407E+03 -.535E+02 -.751E+01   -.434E+03 0.391E+02 0.208E+02   0.275E+02 0.145E+02 -.133E+02
   -.211E+03 0.317E+03 -.164E+03   0.223E+03 -.330E+03 0.175E+03   -.127E+02 0.125E+02 -.115E+02
   -.180E+03 -.350E+03 0.360E+02   0.167E+03 0.382E+03 -.361E+02   0.135E+02 -.312E+02 0.160E+00
   0.386E+03 -.195E+03 0.266E+01   -.413E+03 0.193E+03 0.116E+02   0.271E+02 0.182E+01 -.143E+02
   -.211E+03 0.243E+03 -.138E+03   0.221E+03 -.254E+03 0.149E+03   -.986E+01 0.108E+02 -.109E+02
   0.239E+03 -.293E+03 0.748E+02   -.266E+03 0.293E+03 -.604E+02   0.270E+02 0.864E-01 -.144E+02
   -.583E+02 0.285E+03 0.461E+02   0.790E+02 -.289E+03 -.313E+02   -.208E+02 0.401E+01 -.149E+02
   0.218E+03 -.315E+03 0.139E+03   -.231E+03 0.328E+03 -.151E+03   0.124E+02 -.126E+02 0.122E+02
   -.392E+03 0.208E+03 -.355E+02   0.422E+03 -.205E+03 0.243E+02   -.304E+02 -.293E+01 0.112E+02
   0.201E+03 -.102E+03 0.203E+03   -.211E+03 0.110E+03 -.213E+03   0.101E+02 -.834E+01 0.986E+01
   0.663E+02 -.300E+03 -.188E+02   -.875E+02 0.307E+03 0.310E+01   0.213E+02 -.680E+01 0.158E+02
   -.385E+03 0.509E+02 0.185E+02   0.410E+03 -.358E+02 -.315E+02   -.253E+02 -.151E+02 0.130E+02
   -.380E+03 0.188E+03 -.246E+02   0.407E+03 -.187E+03 0.886E+01   -.268E+02 -.378E+00 0.157E+02
   0.138E+03 0.363E+03 -.165E+03   -.126E+03 -.394E+03 0.164E+03   -.122E+02 0.310E+02 0.113E+01
   0.192E+03 0.284E+03 -.770E+02   -.185E+03 -.315E+03 0.690E+02   -.676E+01 0.304E+02 0.796E+01
   0.168E+03 0.276E+03 -.357E+02   -.160E+03 -.309E+03 0.305E+02   -.807E+01 0.329E+02 0.521E+01
   0.880E+02 -.106E+03 -.305E+03   -.669E+02 0.111E+03 0.328E+03   -.212E+02 -.586E+01 -.239E+02
   0.509E+02 -.243E+03 -.335E+03   -.276E+02 0.255E+03 0.355E+03   -.234E+02 -.120E+02 -.198E+02
   0.102E+03 0.107E+03 -.319E+03   -.114E+03 -.864E+02 0.337E+03   0.116E+02 -.208E+02 -.183E+02
   -.276E+02 0.274E+03 0.284E+03   0.362E+01 -.288E+03 -.308E+03   0.240E+02 0.137E+02 0.239E+02
   -.110E+03 -.141E+03 0.214E+03   0.125E+03 0.119E+03 -.228E+03   -.146E+02 0.222E+02 0.145E+02
   0.105E+03 0.144E+03 -.285E+03   -.119E+03 -.122E+03 0.300E+03   0.148E+02 -.214E+02 -.145E+02
   -.698E+02 0.137E+03 0.330E+03   0.478E+02 -.143E+03 -.352E+03   0.221E+02 0.571E+01 0.229E+02
   0.115E+03 0.870E+02 -.187E+03   -.136E+03 -.730E+02 0.199E+03   0.212E+02 -.141E+02 -.118E+02
   -.134E+03 -.115E+03 0.230E+03   0.153E+03 0.999E+02 -.242E+03   -.196E+02 0.150E+02 0.123E+02
   -.109E+03 -.112E+03 0.337E+03   0.122E+03 0.923E+02 -.356E+03   -.132E+02 0.197E+02 0.197E+02
   0.216E+02 -.262E+03 -.362E+03   0.284E+01 0.277E+03 0.386E+03   -.245E+02 -.147E+02 -.234E+02
   -.477E+02 0.240E+03 0.351E+03   0.248E+02 -.253E+03 -.372E+03   0.230E+02 0.131E+02 0.206E+02
   0.236E+03 -.967E+02 0.374E+03   -.248E+03 0.941E+02 -.396E+03   0.121E+02 0.256E+01 0.219E+02
   -.197E+03 0.745E+02 -.367E+03   0.207E+03 -.726E+02 0.386E+03   -.994E+01 -.182E+01 -.191E+02
   0.445E+02 0.216E+01 0.505E+03   -.553E+02 -.248E+01 -.527E+03   0.109E+02 0.330E+00 0.227E+02
   0.180E+03 -.168E+02 0.301E+03   -.175E+03 0.367E+02 -.322E+03   -.486E+01 -.200E+02 0.218E+02
   -.200E+03 0.316E+02 -.287E+03   0.198E+03 -.526E+02 0.310E+03   0.201E+01 0.210E+02 -.226E+02
   -.230E+03 0.927E+02 -.407E+03   0.242E+03 -.906E+02 0.429E+03   -.125E+02 -.211E+01 -.221E+02
   0.138E+03 -.242E+03 -.689E+02   -.142E+03 0.257E+03 0.485E+02   0.378E+01 -.144E+02 0.205E+02
   0.144E+03 -.302E+03 -.217E+03   -.150E+03 0.319E+03 0.210E+03   0.674E+01 -.170E+02 0.759E+01
   0.144E+03 0.276E+03 -.815E+02   -.144E+03 -.292E+03 0.555E+02   0.208E+00 0.161E+02 0.261E+02
   -.490E+03 0.357E+02 0.505E+02   0.512E+03 -.405E+02 -.580E+02   -.222E+02 0.474E+01 0.749E+01
   0.182E+03 0.342E+03 -.149E+02   -.188E+03 -.367E+03 -.953E+01   0.608E+01 0.242E+02 0.245E+02
   0.830E+02 0.270E+03 0.123E+02   -.848E+02 -.295E+03 -.345E+02   0.180E+01 0.246E+02 0.223E+02
   -.372E+03 0.609E+02 -.685E+02   0.397E+03 -.673E+02 0.499E+02   -.249E+02 0.637E+01 0.187E+02
   -.403E+03 0.492E+02 0.103E+03   0.420E+03 -.529E+02 -.110E+03   -.171E+02 0.367E+01 0.725E+01
   -.485E+02 -.282E+03 -.235E+03   0.492E+02 0.294E+03 0.228E+03   -.660E+00 -.117E+02 0.761E+01
   0.429E+03 -.497E+02 -.119E+03   -.447E+03 0.538E+02 0.126E+03   0.180E+02 -.410E+01 -.728E+01
   -.894E+02 0.315E+03 0.162E+03   0.897E+02 -.332E+03 -.154E+03   -.282E+00 0.170E+02 -.824E+01
   0.397E+03 0.120E+03 -.144E+03   -.416E+03 -.114E+03 0.152E+03   0.197E+02 -.571E+01 -.762E+01
   0.373E+03 -.739E+02 0.104E+03   -.398E+03 0.806E+02 -.855E+02   0.252E+02 -.666E+01 -.185E+02
   -.140E+03 0.249E+03 0.982E+02   0.145E+03 -.263E+03 -.778E+02   -.516E+01 0.142E+02 -.205E+02
   -.136E+03 0.274E+03 0.202E+03   0.142E+03 -.290E+03 -.195E+03   -.622E+01 0.160E+02 -.764E+01
   -.177E+03 -.344E+03 -.767E+01   0.183E+03 0.369E+03 0.315E+02   -.577E+01 -.250E+02 -.239E+02
   -.105E+03 -.258E+03 0.580E+02   0.107E+03 0.281E+03 -.353E+02   -.155E+01 -.229E+02 -.227E+02
   -.155E+03 -.271E+03 0.674E+02   0.156E+03 0.286E+03 -.414E+02   -.949E+00 -.151E+02 -.261E+02
 -----------------------------------------------------------------------------------------------
   0.381E+01 0.214E+01 0.145E+00   -.153E-11 -.114E-12 0.115E-11   -.411E+01 -.214E+01 0.320E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.39502      6.69373      3.97268        -0.082500     -0.094291      0.117059
      1.53628      5.25993     11.34467        -0.009251      0.027779      0.000729
      8.45678      1.28900      6.42603         0.022944      0.038449     -0.015806
     -1.48701     10.66520      8.25158        -0.030786     -0.017604      0.009805
      5.43513      6.71070      3.37795        -0.044444     -0.046162     -0.029224
     -3.01933      8.00974      8.13830        -0.006217      0.016134     -0.019751
      3.83437      4.09749      3.37101         0.041005      0.069635      0.007830
      3.18907      7.88358     11.32534         0.005954     -0.017934     -0.011121
      9.97480      3.94421      6.56227        -0.011591     -0.025980      0.023742
     -3.66755     11.88110     13.12703         0.000599      0.003469     -0.007876
     -1.51566      2.77227     13.03521        -0.010227      0.007522      0.011329
      5.38528      9.18474     13.21639         0.000693     -0.011914      0.024569
     -5.25503      9.17699      1.63645        -0.034577     -0.000608     -0.002727
      1.57421      2.77048      1.52397        -0.010189     -0.028624     -0.029351
     10.63441      0.08788      1.55151        -0.033942      0.015480     -0.007711
     -1.51304      5.27848      8.18318        -0.007850     -0.023750      0.006198
      3.15633      7.85993      8.25084        -0.005414      0.023474     -0.005757
     10.01262      3.92242      3.39543        -0.002055     -0.001442     -0.035759
      5.34992      1.37120      3.38414        -0.005857     -0.022679      0.009059
      1.65434     10.64292     11.28128        -0.004236      0.006526     -0.017206
     -3.04632      8.04860     11.29079         0.002039      0.007083      0.017198
      8.48086      6.66947      6.51254        -0.007850      0.010835      0.040595
      3.82012      4.11222      6.48533        -0.018312     -0.069792     -0.013203
     -1.49834      2.70072      1.61816        -0.023444      0.024526      0.001851
     -1.43883     10.74416     11.37358        -0.011924     -0.001898      0.018101
     -1.48327      5.31606     11.39079        -0.004949     -0.005130     -0.007161
      5.39201      1.32204      6.48400        -0.021489      0.017350     -0.024698
      5.44998      9.20843      1.72101         0.004867      0.008771     -0.001751
      5.43326      6.76373      6.53154         0.009903      0.016980      0.009511
     -3.69374     11.83400      1.59153         0.005805      0.011439      0.005160
      1.53683      5.16989      8.21903         0.004174      0.013935     -0.016198
      1.57682     10.63827      8.18777         0.037336     -0.047643      0.001382
      8.41551      1.23127      3.29694         0.010564      0.027028     -0.010048
      8.47491      9.26819     13.08217         0.007700      0.014255     -0.012214
      8.44833      6.64161      3.30025        -0.005635     -0.037645     -0.008634
     10.67073      0.15507     13.09038         0.007685      0.011180      0.024853
      1.55213      2.79491     12.99798        -0.001223     -0.014948      0.007945
     11.78911      1.32779      1.92395         0.009531      0.000598      0.022920
     -1.89452      9.33748     11.68810         0.003058      0.004164      0.007391
      0.00982      5.50668     11.86438         0.012210      0.002984      0.007384
     -1.83256      6.94406      7.96019         0.009282      0.022083      0.004258
      1.97341      6.60129      7.95095         0.005331      0.014279     -0.007792
      6.89016      1.56031      6.83397        -0.000482      0.008577      0.026601
      4.89283     10.87112     13.13313         0.001774      0.003939      0.021303
      6.86136      9.61912      2.11576         0.022575     -0.018263      0.029656
     -4.81502     10.63850     12.74975        -0.007753     -0.002332     -0.028751
      8.86584      2.63834      2.97634        -0.002834     -0.018386     -0.017914
      5.00596      5.34054      6.86417         0.026351      0.002998      0.016274
      5.04144      3.03856      3.34190         0.008792      0.012010      0.027088
      2.02096      8.99397     11.36403        -0.011752      0.003015     -0.015425
      0.07777     10.39412      7.84863         0.005113     -0.000456     -0.031570
      8.78581      5.00321      6.76609        -0.009224     -0.001586     -0.011750
      0.13742      2.45269     12.55190         0.001306      0.003583     -0.025486
      2.03861      1.07190      1.55442        -0.018398      0.005740     -0.013835
      6.95230      6.41061      2.85363        -0.014501      0.019009     -0.021109
     11.39625      3.77051      2.36330         0.016828     -0.009600     -0.008831
     -2.30779     11.78905     12.04355         0.008379      0.003510     -0.008888
     -2.07860      4.18049     12.20473        -0.004838      0.007900      0.000954
     11.21612      4.18558      7.52211        -0.000530      0.008275     -0.004064
      4.43179      7.77562      7.05475        -0.012545      0.009009     -0.008800
      4.89151      0.24229      7.46905        -0.013031      0.006611      0.005842
      4.34416      8.15216     12.38436        -0.003729      0.001604      0.005298
      4.95670      8.11407      2.70962        -0.038600     -0.010979      0.030604
      4.29213      0.38949      2.45382        -0.020596      0.007145     -0.012334
     -4.24582      7.76679      7.16081         0.004660     -0.009139     -0.006586
      2.10393      3.91474     12.07104         0.026965     -0.009051     -0.006851
      2.65349      3.75680      2.36609         0.019181     -0.005460     -0.002088
      2.68058     11.67212     12.20523         0.014695     -0.002560      0.001685
      9.00037      7.80502      2.49941         0.030550      0.014634     -0.015361
      2.07323     11.69665      7.17610         0.015179     -0.001848     -0.017997
      2.52805      4.16789      7.65069         0.011998     -0.011417      0.000472
     -4.42813      8.19365     12.33073        -0.010409      0.001510      0.009467
      9.28603      0.18292      2.64115         0.011382     -0.019142      0.009261
     -0.06384      2.84180      2.09872        -0.004143      0.004104      0.024699
      0.00340     10.96515     11.75976         0.003655      0.002654      0.017949
     -2.20279      6.59336     11.73796         0.009302     -0.005405     -0.002275
      0.15141      4.91392      7.69551         0.004850     -0.005062     -0.014633
      2.33279      9.37823      7.91838         0.007591     -0.002001     -0.001716
      4.62935      2.57557      6.77561        -0.013434      0.023803     -0.017050
      7.03014      9.12774     12.63796         0.006313     -0.002724     -0.005952
      4.49618     10.35970      1.91189         0.004026     -0.008884     -0.002001
      2.46735      1.61505     12.78060         0.008578      0.008970      0.002615
      9.19833      5.38991      2.92196        -0.006784     -0.007355      0.012193
      6.82334      7.04484      7.02992         0.017338     -0.000350      0.008125
      6.97875      1.00435      2.89347         0.020221     -0.003723     -0.028790
     -2.38479      9.49845      7.73361        -0.003016     -0.002563     -0.006555
      2.47112      6.45764     11.74015         0.010601      0.008323      0.001922
      4.46541      5.55469      2.89010         0.018363      0.010840      0.004550
     11.30072      1.46200     12.62542         0.003980     -0.010506     -0.011233
     -4.25718     10.50716      2.08415         0.010281     -0.003655      0.027043
      9.35604      2.44728      6.96196         0.005997      0.013852      0.006218
     -1.58750      2.98362      0.12181         0.005547     -0.007595     -0.013473
     -1.57142     11.00323      9.83132         0.009638     -0.000106      0.005977
     -1.47490      4.97230      9.93005         0.009460     -0.001626      0.015704
      3.76057      7.74249      9.83027         0.014302     -0.009517     -0.010477
      5.25978      0.80751      5.07360         0.028642     -0.015399      0.006434
      5.39875      8.64206      0.31910         0.007344     -0.027227     -0.007865
     -3.15024     11.67295      0.16562         0.008695     -0.023140      0.004509
     10.42059      3.83218      5.02657         0.007825     -0.018093      0.000949
      5.45227      6.93483      4.97475         0.008609     -0.015131     -0.033194
     -3.48599      8.13940      9.66663        -0.007931      0.010852     -0.005691
      1.53195      4.91587      9.76362        -0.001215     -0.001258     -0.000273
      3.28749      4.29722      4.87566        -0.008757      0.033053     -0.014418
     10.11639      0.31578     14.51354        -0.004980      0.014896      0.007940
      8.60124      9.00447     14.58039         0.007214      0.021130     -0.002992
      8.53385      0.98440      4.84009        -0.017318      0.016209     -0.006056
      1.71263     11.18916      9.58378        -0.008293      0.024961      0.018559
      1.58650      3.30910     14.42074        -0.002099      0.018914      0.009849
      8.45390      6.96029      4.76682        -0.023624      0.011995     -0.012334
 -----------------------------------------------------------------------------------
    total drift:                               -0.296305     -0.003957      0.465202


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.67744006 eV

  energy  without entropy=    -1008.67744006  energy(sigma->0) =    -1008.67744006
 
 d Force = 0.5626005E-04[ 0.474E-04, 0.651E-04]  d Energy = 0.2070244E-04 0.356E-04
 d Force =-0.1766999E-01[-0.177E-01,-0.177E-01]  d Ewald  =-0.1272845E-01-0.494E-02


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


    POTLOK:  cpu time      2.2865: real time      2.2927


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


 stress matrix after NEB project (eV)
      0.74344      0.03835     -0.00464
      0.03592      0.64783     -0.08021
     -0.00401     -0.07850      0.58690
  FORCES: max atom, RMS     0.171464    0.032564
  FORCE total and by dimension    0.339980    0.117059
  Stress total and by dimension    1.154230    0.743444


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


    WAVPRE:  cpu time      0.0197: real time      0.0200
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45226.33 KBytes
  max/ min on nodes  :       1618.12        997.84

    ORTHCH:  cpu time      0.1696: real time      0.1700
    POTLOK:  cpu time      2.3091: real time      2.3160
    EDDIAG:  cpu time      0.5360: real time      0.5373
     LOOP+:  cpu time     37.0513: real time     37.1525


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      1.8780: real time      1.8834
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8854: real time      1.8909

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) :-0.1172713E-04  (-0.3363140E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3812958 magnetization       0.0526000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25748485
  Ewald energy   TEWEN  =     -4131.30398070
  -Hartree energ DENC   =    -65327.34414848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85609924
  PAW double counting   =     84533.51326690   -91967.23544287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.69756910
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67744855 eV

  energy without entropy =    -1008.67744855  energy(sigma->0) =    -1008.67744855


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




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


    TRIAL :  cpu time      1.9731: real time      1.9787
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9742: real time      1.9802

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.3309688E-06  (-0.3299890E-06)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3812958 magnetization       0.0526000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25748485
  Ewald energy   TEWEN  =     -4131.30398070
  -Hartree energ DENC   =    -65327.34414848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85609924
  PAW double counting   =     84533.51326690   -91967.23544287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.69756943
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67744889 eV

  energy without entropy =    -1008.67744889  energy(sigma->0) =    -1008.67744889


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




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


    TRIAL :  cpu time      1.6363: real time      1.6412
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6373: real time      1.6426

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.1536828E-06  (-0.1540403E-06)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3812958 magnetization       0.0526000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25748485
  Ewald energy   TEWEN  =     -4131.30398070
  -Hartree energ DENC   =    -65327.34414848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85609924
  PAW double counting   =     84533.51326690   -91967.23544287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.69756959
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67744904 eV

  energy without entropy =    -1008.67744904  energy(sigma->0) =    -1008.67744904


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




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


    TRIAL :  cpu time      1.6472: real time      1.6516
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6483: real time      1.6530

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1081789E-06  (-0.1080377E-06)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3812958 magnetization       0.0526000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25748485
  Ewald energy   TEWEN  =     -4131.30398070
  -Hartree energ DENC   =    -65327.34414848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85609924
  PAW double counting   =     84533.51326690   -91967.23544287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.69756969
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67744915 eV

  energy without entropy =    -1008.67744915  energy(sigma->0) =    -1008.67744915


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




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


    TRIAL :  cpu time      1.6263: real time      1.6311
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      1.7778: real time      1.7834

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.8293136E-07  (-0.8291402E-07)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3816155 magnetization       0.0526169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25748485
  Ewald energy   TEWEN  =     -4131.30398070
  -Hartree energ DENC   =    -65327.34414848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85609924
  PAW double counting   =     84533.51326690   -91967.23544287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.69756978
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67744923 eV

  energy without entropy =    -1008.67744923  energy(sigma->0) =    -1008.67744923


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4721: real time      0.4737
    SETDIJ:  cpu time      1.7895: real time      1.7941
    TRIAL :  cpu time      1.9722: real time      1.9781
    CORREC:  cpu time      3.1709: real time      3.1789
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.5634: real time      7.5843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1514405E-04  (-0.2320937E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3819662 magnetization       0.0526066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25748485
  Ewald energy   TEWEN  =     -4131.30398070
  -Hartree energ DENC   =    -65327.30106759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85666318
  PAW double counting   =     84532.78869177   -91966.48546004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.76660716
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67743409 eV

  energy without entropy =    -1008.67743409  energy(sigma->0) =    -1008.67743409


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4996: real time      0.5008
    SETDIJ:  cpu time      1.7920: real time      1.7963
    TRIAL :  cpu time      1.9672: real time      1.9724
    CORREC:  cpu time      3.3041: real time      3.3131
    EDDIAG:  cpu time      0.5100: real time      0.5113
    CHARGE:  cpu time      0.1701: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      8.2437: real time      8.2655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1351960E-05  (-0.1370936E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3824176 magnetization       0.0525785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25748485
  Ewald energy   TEWEN  =     -4131.30398070
  -Hartree energ DENC   =    -65327.36979542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85927558
  PAW double counting   =     84532.87928780   -91966.61084742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.66570174
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67743544 eV

  energy without entropy =    -1008.67743544  energy(sigma->0) =    -1008.67743544


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


  average scaling for gradient   0.8602


 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 -85.8221       2 -53.8247       3 -54.2195       4 -54.2042       5 -53.9712
       6 -51.6963       7 -52.2372       8 -51.9575       9 -51.7201      10-106.0146
      11-105.8690      12-105.4430      13-105.8808      14-105.5163      15-105.9897
      16-104.7642      17-105.6380      18-105.3657      19-105.7436      20-105.6787
      21-105.3634      22-104.7679      23-105.7774      24 -84.9133      25 -85.5249
      26 -85.2153      27 -86.1110      28 -85.4383      29 -85.2398      30 -85.0580
      31 -85.2358      32 -86.0652      33 -85.5353      34 -84.8913      35 -85.2216
      36 -85.0347      37 -85.4249      38-125.3182      39-125.5256      40-126.2441
      41-123.5162      42-125.3981      43-126.8915      44-125.2676      45-125.5748
      46-125.3017      47-125.5428      48-125.4225      49-124.1930      50-123.9632
      51-126.8625      52-123.5342      53-125.5684      54-125.2767      55-126.2363
      56-125.0690      57-125.5978      58-125.3660      59-123.4547      60-125.3279
      61-126.7884      62-123.8124      63-126.3332      64-125.3893      65-123.4346
      66-126.2547      67-124.0619      68-125.3354      69-125.3900      70-126.7727
      71-125.3897      72-125.0549      73-125.6040      74-125.1089      75-125.5452
      76-125.3405      77-125.0497      78-125.9212      79-125.9905      80-125.0571
      81-125.6417      82-125.6444      83-125.3261      84-125.0384      85-125.5793
      86-125.0956      87-125.0340      88-125.3583      89-125.2853      90-125.3194
      91-125.1209      92-125.2961      93-126.6199      94-125.1719      95-123.8153
      96-125.9638      97-125.4600      98-125.3576      99-123.7161     100-126.3541
     101-123.6783     102-126.2855     103-124.2196     104-125.3311     105-125.2743
     106-126.6428     107-125.9293     108-125.4579     109-125.1902
 
 
 
 E-fermi :   1.1480     XC(G=0):  -6.4969     alpha+bet : -5.9056

 Fermi energy:         1.1479645913

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1676      1.00000
      2    -140.1516      1.00000
      3    -139.9210      1.00000
      4    -139.7726      1.00000
      5    -138.1743      1.00000
      6    -137.8937      1.00000
      7    -137.6547      1.00000
      8    -137.6290      1.00000
      9    -113.1305      1.00000
     10    -106.8380      1.00000
     11    -106.8139      1.00000
     12    -106.7041      1.00000
     13    -106.6929      1.00000
     14    -106.6025      1.00000
     15    -106.5677      1.00000
     16    -106.5022      1.00000
     17    -106.4613      1.00000
     18    -106.3394      1.00000
     19    -106.2655      1.00000
     20    -106.1882      1.00000
     21    -106.1862      1.00000
     22    -105.5920      1.00000
     23    -105.5873      1.00000
     24     -94.4171      1.00000
     25     -94.4011      1.00000
     26     -94.3995      1.00000
     27     -94.3842      1.00000
     28     -94.3354      1.00000
     29     -94.3196      1.00000
     30     -94.1624      1.00000
     31     -94.1518      1.00000
     32     -94.1045      1.00000
     33     -94.0125      1.00000
     34     -94.0021      1.00000
     35     -93.9523      1.00000
     36     -92.4213      1.00000
     37     -92.3788      1.00000
     38     -92.3666      1.00000
     39     -92.1401      1.00000
     40     -92.1003      1.00000
     41     -92.0855      1.00000
     42     -91.9133      1.00000
     43     -91.8891      1.00000
     44     -91.8519      1.00000
     45     -91.8411      1.00000
     46     -91.8269      1.00000
     47     -91.8166      1.00000
     48     -69.0560      1.00000
     49     -69.0455      1.00000
     50     -69.0151      1.00000
     51     -66.5781      1.00000
     52     -66.5663      1.00000
     53     -66.5575      1.00000
     54     -66.5529      1.00000
     55     -66.5418      1.00000
     56     -66.5338      1.00000
     57     -66.4464      1.00000
     58     -66.4352      1.00000
     59     -66.4344      1.00000
     60     -66.4239      1.00000
     61     -66.4177      1.00000
     62     -66.4065      1.00000
     63     -66.3544      1.00000
     64     -66.3373      1.00000
     65     -66.3222      1.00000
     66     -66.3002      1.00000
     67     -66.2974      1.00000
     68     -66.2683      1.00000
     69     -66.2587      1.00000
     70     -66.2321      1.00000
     71     -66.2140      1.00000
     72     -66.2015      1.00000
     73     -66.2014      1.00000
     74     -66.1552      1.00000
     75     -66.0962      1.00000
     76     -66.0760      1.00000
     77     -66.0329      1.00000
     78     -66.0212      1.00000
     79     -66.0051      1.00000
     80     -65.9586      1.00000
     81     -65.9437      1.00000
     82     -65.9420      1.00000
     83     -65.9227      1.00000
     84     -65.9196      1.00000
     85     -65.8853      1.00000
     86     -65.8836      1.00000
     87     -65.3615      1.00000
     88     -65.3586      1.00000
     89     -65.3246      1.00000
     90     -65.3172      1.00000
     91     -65.2740      1.00000
     92     -65.2708      1.00000
     93     -25.6834      1.00000
     94     -25.3715      1.00000
     95     -24.9726      1.00000
     96     -24.9573      1.00000
     97     -24.9416      1.00000
     98     -24.8897      1.00000
     99     -24.6696      1.00000
    100     -24.6436      1.00000
    101     -24.5350      1.00000
    102     -24.5056      1.00000
    103     -24.3459      1.00000
    104     -24.3095      1.00000
    105     -24.2013      1.00000
    106     -24.1689      1.00000
    107     -23.9343      1.00000
    108     -23.3511      1.00000
    109     -23.3227      1.00000
    110     -23.1744      1.00000
    111     -23.1257      1.00000
    112     -22.9484      1.00000
    113     -22.8930      1.00000
    114     -22.8553      1.00000
    115     -22.6857      1.00000
    116     -22.6474      1.00000
    117     -22.5940      1.00000
    118     -22.5582      1.00000
    119     -22.4927      1.00000
    120     -22.4657      1.00000
    121     -22.3796      1.00000
    122     -22.3337      1.00000
    123     -22.2628      1.00000
    124     -22.2496      1.00000
    125     -22.2452      1.00000
    126     -22.2142      1.00000
    127     -22.1944      1.00000
    128     -22.1713      1.00000
    129     -22.1471      1.00000
    130     -22.0539      1.00000
    131     -22.0285      1.00000
    132     -21.9991      1.00000
    133     -21.9816      1.00000
    134     -21.9812      1.00000
    135     -21.9759      1.00000
    136     -21.9529      1.00000
    137     -21.9403      1.00000
    138     -21.9160      1.00000
    139     -21.9079      1.00000
    140     -21.8890      1.00000
    141     -21.8834      1.00000
    142     -21.8632      1.00000
    143     -21.8405      1.00000
    144     -21.8100      1.00000
    145     -21.8003      1.00000
    146     -21.7641      1.00000
    147     -21.7516      1.00000
    148     -21.7438      1.00000
    149     -21.7263      1.00000
    150     -21.6956      1.00000
    151     -21.6803      1.00000
    152     -21.6506      1.00000
    153     -20.9921      1.00000
    154     -20.7338      1.00000
    155     -20.5577      1.00000
    156     -20.4518      1.00000
    157     -20.3051      1.00000
    158     -20.2594      1.00000
    159     -20.0314      1.00000
    160     -19.9927      1.00000
    161     -19.8233      1.00000
    162     -19.7484      1.00000
    163     -19.7197      1.00000
    164     -19.5415      1.00000
    165     -14.1271      1.00000
    166     -13.3502      1.00000
    167     -13.2722      1.00000
    168     -13.1991      1.00000
    169     -13.0338      1.00000
    170     -12.6036      1.00000
    171     -12.2083      1.00000
    172     -12.1481      1.00000
    173     -12.0952      1.00000
    174     -12.0639      1.00000
    175     -11.8310      1.00000
    176     -11.7948      1.00000
    177     -11.7783      1.00000
    178     -11.5239      1.00000
    179     -11.3919      1.00000
    180     -10.8449      1.00000
    181     -10.7879      1.00000
    182     -10.7631      1.00000
    183     -10.7008      1.00000
    184     -10.4510      1.00000
    185     -10.2886      1.00000
    186     -10.2516      1.00000
    187     -10.1812      1.00000
    188     -10.1532      1.00000
    189     -10.0347      1.00000
    190     -10.0004      1.00000
    191      -9.9224      1.00000
    192      -9.8807      1.00000
    193      -9.7907      1.00000
    194      -9.7644      1.00000
    195      -9.7091      1.00000
    196      -9.5697      1.00000
    197      -9.5292      1.00000
    198      -9.5076      1.00000
    199      -9.3788      1.00000
    200      -9.3572      1.00000
    201      -9.2795      1.00000
    202      -9.2550      1.00000
    203      -9.1359      1.00000
    204      -9.1314      1.00000
    205      -9.0546      1.00000
    206      -9.0355      1.00000
    207      -8.9860      1.00000
    208      -8.9099      1.00000
    209      -8.9027      1.00000
    210      -8.8748      1.00000
    211      -8.8460      1.00000
    212      -8.8338      1.00000
    213      -8.7854      1.00000
    214      -8.7615      1.00000
    215      -8.7216      1.00000
    216      -8.6586      1.00000
    217      -8.5906      1.00000
    218      -8.5245      1.00000
    219      -8.4987      1.00000
    220      -8.4449      1.00000
    221      -8.4299      1.00000
    222      -8.3936      1.00000
    223      -8.2857      1.00000
    224      -8.2288      1.00000
    225      -7.9645      1.00000
    226      -7.7600      1.00000
    227      -7.6105      1.00000
    228      -7.5359      1.00000
    229      -7.4333      1.00000
    230      -7.3840      1.00000
    231      -7.3415      1.00000
    232      -7.2352      1.00000
    233      -7.1547      1.00000
    234      -7.1401      1.00000
    235      -7.0364      1.00000
    236      -7.0110      1.00000
    237      -6.9832      1.00000
    238      -6.9177      1.00000
    239      -6.8494      1.00000
    240      -6.8156      1.00000
    241      -6.7112      1.00000
    242      -6.6867      1.00000
    243      -6.6350      1.00000
    244      -6.6016      1.00000
    245      -6.5916      1.00000
    246      -6.5619      1.00000
    247      -6.5398      1.00000
    248      -6.5294      1.00000
    249      -6.5082      1.00000
    250      -6.4880      1.00000
    251      -6.4738      1.00000
    252      -6.4662      1.00000
    253      -6.4092      1.00000
    254      -6.3970      1.00000
    255      -6.3774      1.00000
    256      -6.3663      1.00000
    257      -6.3569      1.00000
    258      -6.3176      1.00000
    259      -6.2983      1.00000
    260      -6.2573      1.00000
    261      -6.2181      1.00000
    262      -6.1603      1.00000
    263      -6.1352      1.00000
    264      -6.1242      1.00000
    265      -6.0820      1.00000
    266      -5.9695      1.00000
    267      -5.9201      1.00000
    268      -5.9099      1.00000
    269      -5.8691      1.00000
    270      -5.8551      1.00000
    271      -5.8474      1.00000
    272      -5.8227      1.00000
    273      -5.8197      1.00000
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    275      -5.7583      1.00000
    276      -5.7100      1.00000
    277      -5.7004      1.00000
    278      -5.5370      1.00000
    279      -5.5259      1.00000
    280      -5.4942      1.00000
    281      -5.4680      1.00000
    282      -5.4609      1.00000
    283      -5.4454      1.00000
    284      -5.3996      1.00000
    285      -5.3694      1.00000
    286      -5.3518      1.00000
    287      -5.3419      1.00000
    288      -5.3297      1.00000
    289      -5.2815      1.00000
    290      -5.2689      1.00000
    291      -5.2471      1.00000
    292      -5.2254      1.00000
    293      -5.1930      1.00000
    294      -5.1856      1.00000
    295      -5.1581      1.00000
    296      -5.1434      1.00000
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    298      -5.1115      1.00000
    299      -5.1048      1.00000
    300      -5.1010      1.00000
    301      -5.0636      1.00000
    302      -5.0443      1.00000
    303      -5.0300      1.00000
    304      -5.0242      1.00000
    305      -4.9919      1.00000
    306      -4.9631      1.00000
    307      -4.9473      1.00000
    308      -4.9190      1.00000
    309      -4.8717      1.00000
    310      -4.8586      1.00000
    311      -4.8371      1.00000
    312      -4.7775      1.00000
    313      -4.6977      1.00000
    314      -4.6762      1.00000
    315      -4.6569      1.00000
    316      -4.5981      1.00000
    317      -4.5767      1.00000
    318      -4.5422      1.00000
    319      -4.5161      1.00000
    320      -4.4785      1.00000
    321      -4.4752      1.00000
    322      -4.4299      1.00000
    323      -4.3647      1.00000
    324      -4.3464      1.00000
    325      -4.3096      1.00000
    326      -4.2816      1.00000
    327      -4.2700      1.00000
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    330      -4.2000      1.00000
    331      -4.1819      1.00000
    332      -4.1462      1.00000
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    334      -4.0811      1.00000
    335      -4.0701      1.00000
    336      -4.0459      1.00000
    337      -4.0354      1.00000
    338      -4.0281      1.00000
    339      -4.0020      1.00000
    340      -3.9850      1.00000
    341      -3.9598      1.00000
    342      -3.9213      1.00000
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    344      -3.8874      1.00000
    345      -3.8748      1.00000
    346      -3.8444      1.00000
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    348      -3.8237      1.00000
    349      -3.7959      1.00000
    350      -3.7879      1.00000
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    354      -3.6477      1.00000
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    368      -3.2110      1.00000
    369      -3.1399      1.00000
    370      -3.0570      1.00000
    371      -2.9178      1.00000
    372      -2.8590      1.00000
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    376      -2.6178      1.00000
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    380      -2.1277      1.00000
    381       0.3264      1.00000
    382       0.3722      1.00000
    383       0.3783      1.00000
    384       0.4229      1.00000
    385       0.4890      1.00000
    386       2.0924      0.00000
    387       3.3813      0.00000
    388       4.0392      0.00000
    389       4.1360      0.00000
    390       4.5308      0.00000
    391       4.6326      0.00000
    392       4.7106      0.00000
    393       4.7740      0.00000
    394       4.8751      0.00000
    395       5.0533      0.00000
    396       5.1942      0.00000
    397       5.2254      0.00000
    398       5.3112      0.00000
    399       5.3381      0.00000
    400       5.3745      0.00000
    401       5.4985      0.00000
    402       5.5030      0.00000
    403       5.5928      0.00000
    404       5.5986      0.00000
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    408       6.0523      0.00000
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    410       6.1187      0.00000
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    420       6.5711      0.00000
    421       6.5724      0.00000
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    424       6.7170      0.00000
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    426       6.7632      0.00000
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    520       9.4388      0.00000
 Fermi energy:         1.1479645913

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1675      1.00000
      2    -140.1515      1.00000
      3    -139.9208      1.00000
      4    -139.7725      1.00000
      5    -138.1743      1.00000
      6    -137.8937      1.00000
      7    -137.6547      1.00000
      8    -137.6290      1.00000
      9    -113.0762      1.00000
     10    -106.8380      1.00000
     11    -106.8139      1.00000
     12    -106.7041      1.00000
     13    -106.6929      1.00000
     14    -106.6026      1.00000
     15    -106.5677      1.00000
     16    -106.5022      1.00000
     17    -106.4613      1.00000
     18    -106.3394      1.00000
     19    -106.2655      1.00000
     20    -106.1882      1.00000
     21    -106.1862      1.00000
     22    -105.5920      1.00000
     23    -105.5873      1.00000
     24     -94.4171      1.00000
     25     -94.4011      1.00000
     26     -94.3995      1.00000
     27     -94.3842      1.00000
     28     -94.3354      1.00000
     29     -94.3196      1.00000
     30     -94.1622      1.00000
     31     -94.1517      1.00000
     32     -94.1041      1.00000
     33     -94.0126      1.00000
     34     -94.0021      1.00000
     35     -93.9523      1.00000
     36     -92.4210      1.00000
     37     -92.3784      1.00000
     38     -92.3663      1.00000
     39     -92.1401      1.00000
     40     -92.1003      1.00000
     41     -92.0855      1.00000
     42     -91.9133      1.00000
     43     -91.8891      1.00000
     44     -91.8519      1.00000
     45     -91.8411      1.00000
     46     -91.8269      1.00000
     47     -91.8166      1.00000
     48     -69.0568      1.00000
     49     -68.9914      1.00000
     50     -68.9666      1.00000
     51     -66.5781      1.00000
     52     -66.5663      1.00000
     53     -66.5575      1.00000
     54     -66.5529      1.00000
     55     -66.5418      1.00000
     56     -66.5338      1.00000
     57     -66.4464      1.00000
     58     -66.4353      1.00000
     59     -66.4344      1.00000
     60     -66.4239      1.00000
     61     -66.4178      1.00000
     62     -66.4065      1.00000
     63     -66.3546      1.00000
     64     -66.3375      1.00000
     65     -66.3222      1.00000
     66     -66.3005      1.00000
     67     -66.2974      1.00000
     68     -66.2684      1.00000
     69     -66.2587      1.00000
     70     -66.2321      1.00000
     71     -66.2140      1.00000
     72     -66.2015      1.00000
     73     -66.2014      1.00000
     74     -66.1552      1.00000
     75     -66.0962      1.00000
     76     -66.0760      1.00000
     77     -66.0329      1.00000
     78     -66.0212      1.00000
     79     -66.0051      1.00000
     80     -65.9586      1.00000
     81     -65.9437      1.00000
     82     -65.9420      1.00000
     83     -65.9227      1.00000
     84     -65.9196      1.00000
     85     -65.8853      1.00000
     86     -65.8836      1.00000
     87     -65.3615      1.00000
     88     -65.3586      1.00000
     89     -65.3246      1.00000
     90     -65.3172      1.00000
     91     -65.2740      1.00000
     92     -65.2708      1.00000
     93     -25.6836      1.00000
     94     -25.3717      1.00000
     95     -24.9745      1.00000
     96     -24.9586      1.00000
     97     -24.9422      1.00000
     98     -24.8897      1.00000
     99     -24.6722      1.00000
    100     -24.6444      1.00000
    101     -24.5362      1.00000
    102     -24.5070      1.00000
    103     -24.3459      1.00000
    104     -24.3095      1.00000
    105     -24.2013      1.00000
    106     -24.1689      1.00000
    107     -23.9343      1.00000
    108     -23.3513      1.00000
    109     -23.3228      1.00000
    110     -23.1816      1.00000
    111     -23.1260      1.00000
    112     -22.9487      1.00000
    113     -22.8931      1.00000
    114     -22.8554      1.00000
    115     -22.6864      1.00000
    116     -22.6484      1.00000
    117     -22.5995      1.00000
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    119     -22.4953      1.00000
    120     -22.4673      1.00000
    121     -22.3800      1.00000
    122     -22.3338      1.00000
    123     -22.2639      1.00000
    124     -22.2499      1.00000
    125     -22.2475      1.00000
    126     -22.2203      1.00000
    127     -22.2142      1.00000
    128     -22.1715      1.00000
    129     -22.1490      1.00000
    130     -22.0571      1.00000
    131     -22.0288      1.00000
    132     -21.9994      1.00000
    133     -21.9817      1.00000
    134     -21.9815      1.00000
    135     -21.9763      1.00000
    136     -21.9535      1.00000
    137     -21.9405      1.00000
    138     -21.9162      1.00000
    139     -21.9081      1.00000
    140     -21.8893      1.00000
    141     -21.8855      1.00000
    142     -21.8634      1.00000
    143     -21.8408      1.00000
    144     -21.8101      1.00000
    145     -21.8011      1.00000
    146     -21.7649      1.00000
    147     -21.7517      1.00000
    148     -21.7439      1.00000
    149     -21.7264      1.00000
    150     -21.6956      1.00000
    151     -21.6803      1.00000
    152     -21.6506      1.00000
    153     -21.0128      1.00000
    154     -20.7339      1.00000
    155     -20.5577      1.00000
    156     -20.4518      1.00000
    157     -20.3269      1.00000
    158     -20.2673      1.00000
    159     -20.0314      1.00000
    160     -19.9928      1.00000
    161     -19.8233      1.00000
    162     -19.7484      1.00000
    163     -19.7197      1.00000
    164     -19.5415      1.00000
    165     -14.1273      1.00000
    166     -13.3545      1.00000
    167     -13.2724      1.00000
    168     -13.1998      1.00000
    169     -13.0341      1.00000
    170     -12.6042      1.00000
    171     -12.2103      1.00000
    172     -12.1495      1.00000
    173     -12.0963      1.00000
    174     -12.0653      1.00000
    175     -11.8313      1.00000
    176     -11.7954      1.00000
    177     -11.7786      1.00000
    178     -11.5241      1.00000
    179     -11.3921      1.00000
    180     -10.8451      1.00000
    181     -10.7890      1.00000
    182     -10.7651      1.00000
    183     -10.7014      1.00000
    184     -10.4515      1.00000
    185     -10.2904      1.00000
    186     -10.2527      1.00000
    187     -10.1824      1.00000
    188     -10.1545      1.00000
    189     -10.0352      1.00000
    190     -10.0011      1.00000
    191      -9.9245      1.00000
    192      -9.8821      1.00000
    193      -9.7913      1.00000
    194      -9.7653      1.00000
    195      -9.7124      1.00000
    196      -9.5705      1.00000
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    198      -9.5089      1.00000
    199      -9.3804      1.00000
    200      -9.3575      1.00000
    201      -9.2803      1.00000
    202      -9.2558      1.00000
    203      -9.1364      1.00000
    204      -9.1323      1.00000
    205      -9.0554      1.00000
    206      -9.0359      1.00000
    207      -8.9869      1.00000
    208      -8.9104      1.00000
    209      -8.9035      1.00000
    210      -8.8750      1.00000
    211      -8.8462      1.00000
    212      -8.8342      1.00000
    213      -8.7856      1.00000
    214      -8.7632      1.00000
    215      -8.7218      1.00000
    216      -8.6588      1.00000
    217      -8.5910      1.00000
    218      -8.5250      1.00000
    219      -8.4990      1.00000
    220      -8.4459      1.00000
    221      -8.4301      1.00000
    222      -8.3947      1.00000
    223      -8.2864      1.00000
    224      -8.2291      1.00000
    225      -7.9649      1.00000
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    239      -6.8499      1.00000
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    256      -6.3669      1.00000
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    300      -5.1020      1.00000
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    494       8.6501      0.00000
    495       8.6610      0.00000
    496       8.7081      0.00000
    497       8.7411      0.00000
    498       8.7616      0.00000
    499       8.7829      0.00000
    500       8.8174      0.00000
    501       8.8439      0.00000
    502       8.8718      0.00000
    503       8.9137      0.00000
    504       8.9206      0.00000
    505       8.9305      0.00000
    506       8.9584      0.00000
    507       8.9823      0.00000
    508       9.0051      0.00000
    509       9.0543      0.00000
    510       9.1268      0.00000
    511       9.1857      0.00000
    512       9.1913      0.00000
    513       9.2081      0.00000
    514       9.2437      0.00000
    515       9.2824      0.00000
    516       9.3137      0.00000
    517       9.3320      0.00000
    518       9.3560      0.00000
    519       9.3767      0.00000
    520       9.4265      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
-80.013  15.865 -16.240   0.028   0.012  -0.042   0.024   0.010
 15.865   3.761  -6.477  -0.005  -0.002   0.006  -0.004  -0.002
-16.240  -6.477  15.953  -0.009  -0.001   0.002  -0.005  -0.000
  0.028  -0.005  -0.009 -72.667  -0.010  -0.001 -63.369  -0.009
  0.012  -0.002  -0.001  -0.010 -72.656  -0.003  -0.009 -63.363
 -0.042   0.006   0.002  -0.001  -0.003 -72.677  -0.004  -0.004
  0.024  -0.004  -0.005 -63.369  -0.009  -0.004 -55.309  -0.008
  0.010  -0.002  -0.000  -0.009 -63.363  -0.004  -0.008 -55.307
 -0.036   0.004  -0.001  -0.004  -0.004 -63.380  -0.006  -0.005
  0.015  -0.000   0.016   8.887   0.005   0.036   5.277   0.006
  0.008  -0.000   0.003   0.005   8.931   0.017   0.006   5.324
 -0.016   0.006  -0.024   0.036   0.017   8.912   0.039   0.018
 -0.002  -0.019   0.023  -0.036   0.000   0.030  -0.032   0.000
 -0.010  -0.003   0.006   0.017   0.031   0.000   0.016   0.028
  0.009  -0.009   0.010  -0.018   0.013   0.023  -0.017   0.011
 -0.003  -0.009   0.012   0.000  -0.035   0.009   0.000  -0.032
 -0.006  -0.007   0.010  -0.033  -0.004  -0.039  -0.030  -0.004
 -0.026   0.008   0.034   0.025   0.000  -0.023   0.021   0.000
  0.003   0.001   0.005  -0.010  -0.022   0.000  -0.009  -0.019
 -0.020   0.004   0.015   0.013  -0.010  -0.015   0.012  -0.008
 -0.010   0.004   0.014   0.000   0.024  -0.009   0.000   0.020
 -0.004   0.003   0.010   0.021   0.000   0.026   0.019   0.001
  0.055   0.025  -0.015  -0.002  -0.000   0.003   0.000  -0.000
  0.005   0.005  -0.003  -0.001   0.000  -0.000  -0.003  -0.001
  0.029   0.010  -0.005   0.000   0.004   0.001   0.001   0.003
  0.024   0.011  -0.006  -0.000  -0.003   0.004  -0.000  -0.001
  0.017   0.009  -0.006   0.003   0.002  -0.002   0.005   0.003
 -0.002  -0.001   0.004  -0.004   0.001  -0.011  -0.003   0.001
  0.000   0.000  -0.001  -0.006  -0.010  -0.002  -0.004  -0.007
 -0.000   0.000   0.001  -0.006  -0.004   0.004  -0.004  -0.004
 -0.001   0.000   0.001   0.002  -0.004   0.004   0.002  -0.003
  0.001  -0.000  -0.002   0.004  -0.006  -0.003   0.003  -0.005
 -0.003  -0.001   0.007   0.004  -0.004  -0.005   0.003  -0.003
 -0.001  -0.001  -0.000   0.015   0.000  -0.007   0.012   0.000
  0.003   0.003   0.001   0.008  -0.002   0.019   0.009  -0.002
 -0.001  -0.000  -0.001   0.011   0.015   0.005   0.012   0.018
  0.000   0.000  -0.000   0.008   0.011  -0.009   0.010   0.011
  0.001   0.001  -0.000  -0.006   0.003  -0.009  -0.006   0.005
 -0.002  -0.001  -0.000  -0.009   0.012   0.000  -0.010   0.013
  0.007   0.005   0.003  -0.011   0.008   0.010  -0.011   0.009
  0.002   0.001   0.001  -0.029  -0.000   0.016  -0.032  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.062  15.866 -16.207   0.037   0.013  -0.048   0.033   0.012
 15.866   3.732  -6.570  -0.009  -0.003   0.009  -0.009  -0.003
-16.207  -6.570  15.455   0.013   0.003  -0.012   0.004   0.001
  0.037  -0.009   0.013 -72.614  -0.024  -0.035 -63.321  -0.020
  0.013  -0.003   0.003  -0.024 -72.633  -0.029  -0.020 -63.338
 -0.048   0.009  -0.012  -0.035  -0.029 -72.652  -0.029  -0.024
  0.033  -0.009   0.004 -63.321  -0.020  -0.029 -55.272  -0.017
  0.012  -0.003   0.001  -0.020 -63.338  -0.024  -0.017 -55.286
 -0.042   0.008  -0.007  -0.029  -0.024 -63.354  -0.024  -0.021
  0.040   0.005  -0.038   9.009  -0.012  -0.020   5.374  -0.010
  0.012   0.001  -0.008  -0.012   8.994  -0.016  -0.010   5.362
 -0.033   0.001   0.006  -0.020  -0.016   8.990  -0.015  -0.013
 -0.038   0.008  -0.026  -0.039   0.000   0.033  -0.034   0.000
 -0.026   0.005  -0.009   0.015   0.035   0.000   0.014   0.029
 -0.001   0.002  -0.009  -0.020   0.013   0.023  -0.017   0.011
 -0.032   0.007  -0.016   0.000  -0.039   0.011   0.000  -0.033
 -0.021   0.004  -0.010  -0.037  -0.002  -0.040  -0.032  -0.002
  0.028  -0.010   0.025   0.032   0.001  -0.031   0.028   0.000
  0.023  -0.004   0.004  -0.008  -0.030   0.001  -0.008  -0.028
 -0.001  -0.003   0.009   0.018  -0.011  -0.017   0.016  -0.010
  0.026  -0.007   0.012   0.001   0.032  -0.013   0.000   0.028
  0.017  -0.004   0.006   0.029  -0.003   0.029   0.028  -0.002
 -0.022   0.012  -0.010  -0.023  -0.001   0.029  -0.019  -0.001
 -0.019   0.002  -0.005  -0.000   0.026  -0.001  -0.002   0.023
  0.000   0.004  -0.002  -0.015   0.009   0.010  -0.013   0.008
 -0.022   0.005  -0.007  -0.001  -0.023   0.013  -0.001  -0.019
 -0.013   0.004  -0.005  -0.023   0.007  -0.016  -0.020   0.007
 -0.002  -0.000   0.004  -0.002  -0.001  -0.001  -0.002  -0.001
  0.001   0.000  -0.002  -0.001  -0.002  -0.002  -0.001  -0.001
  0.000  -0.000  -0.001   0.000  -0.002  -0.000   0.001  -0.001
 -0.000  -0.000   0.001   0.001   0.001   0.001   0.001   0.001
  0.001   0.000  -0.002  -0.000  -0.001   0.001  -0.000  -0.001
 -0.004  -0.001   0.009   0.000  -0.001  -0.001   0.000  -0.001
 -0.001  -0.000   0.004   0.002   0.000  -0.000   0.001   0.000
  0.004   0.003  -0.000   0.012   0.002   0.013   0.010   0.002
 -0.001  -0.001  -0.001   0.009   0.012   0.011   0.008   0.011
  0.000  -0.000  -0.001  -0.001   0.011  -0.001  -0.000   0.009
  0.001   0.001  -0.001  -0.006  -0.003  -0.006  -0.005  -0.002
 -0.002  -0.001   0.001  -0.001   0.011  -0.003  -0.001   0.010
  0.007   0.006  -0.001  -0.005   0.008   0.008  -0.004   0.007
  0.002   0.002   0.000  -0.009  -0.000   0.004  -0.009  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.008   0.005   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
  0.008   1.021  -0.001  -0.140  -0.035   0.054   0.150   0.037  -0.057  -0.004  -0.001   0.002   0.088   0.020   0.030   0.042
  0.005  -0.001   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
  0.001  -0.140   0.001   2.092   0.002  -0.075  -0.121  -0.002   0.080   0.004   0.000  -0.002  -0.012   0.044   0.005   0.003
  0.000  -0.035   0.000   0.002   2.005  -0.031  -0.002  -0.028   0.034   0.000   0.002  -0.001   0.003  -0.010  -0.009  -0.009
 -0.001   0.054  -0.001  -0.075  -0.031   2.072   0.080   0.034  -0.100  -0.002  -0.001   0.003  -0.035   0.010   0.023  -0.035
 -0.001   0.150  -0.001  -0.121  -0.002   0.080   0.158   0.002  -0.086  -0.004  -0.000   0.002   0.014  -0.048  -0.006  -0.003
 -0.000   0.037  -0.000  -0.002  -0.028   0.034   0.002   0.058  -0.037  -0.000  -0.001   0.001  -0.003   0.010   0.010   0.010
  0.001  -0.057   0.001   0.080   0.034  -0.100  -0.086  -0.037   0.137   0.002   0.001  -0.003   0.038  -0.011  -0.026   0.038
  0.000  -0.004   0.000   0.004   0.000  -0.002  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.001   0.002  -0.000   0.000
  0.000  -0.001   0.000   0.000   0.002  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001
 -0.000   0.002  -0.000  -0.002  -0.001   0.003   0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.001  -0.001
  0.000   0.088   0.000  -0.012   0.003  -0.035   0.014  -0.003   0.038  -0.001   0.000  -0.001   1.993  -0.001  -0.002  -0.003
  0.000   0.020  -0.000   0.044  -0.010   0.010  -0.048   0.010  -0.011   0.002   0.000   0.000  -0.001   2.003   0.001  -0.002
 -0.000   0.030  -0.000   0.005  -0.009   0.023  -0.006   0.010  -0.026  -0.000  -0.000   0.001  -0.002   0.001   1.996  -0.003
  0.000   0.042   0.000   0.003  -0.009  -0.035  -0.003   0.010   0.038   0.000  -0.001  -0.001  -0.003  -0.002  -0.003   2.002
  0.000   0.034  -0.000  -0.019  -0.045  -0.047   0.021   0.049   0.052  -0.001  -0.001  -0.002  -0.010   0.006   0.000  -0.005
  0.000  -0.002  -0.000  -0.007  -0.001   0.006   0.008   0.001  -0.007  -0.000  -0.000   0.000  -0.004  -0.001  -0.000  -0.001
 -0.000   0.001   0.000  -0.002   0.003  -0.001   0.002  -0.004   0.001  -0.000   0.000  -0.000  -0.001  -0.006  -0.001   0.001
  0.000  -0.002  -0.000  -0.003  -0.000   0.004   0.004   0.000  -0.004  -0.000  -0.000   0.000  -0.000  -0.001  -0.004   0.000
 -0.000  -0.000  -0.000  -0.001  -0.004   0.005   0.001   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.005
  0.000   0.001   0.000  -0.003   0.003  -0.004   0.004  -0.003   0.004  -0.000   0.000  -0.000   0.002  -0.003  -0.001   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  -0.001   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  -0.001  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   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   0.001  -0.000   0.000  -0.001   0.003   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.005   0.001  -0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.003  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.001   0.003  -0.000  -0.002
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.001  -0.003  -0.000
  0.000   0.001   0.000  -0.000   0.002  -0.001   0.000  -0.002   0.001  -0.000   0.000  -0.000   0.000   0.002  -0.001  -0.002
 -0.000  -0.001  -0.000  -0.001   0.000   0.002   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.004  -0.000
  0.001   0.001  -0.000  -0.002   0.000   0.002   0.002   0.000  -0.002  -0.000  -0.000   0.000  -0.001   0.003  -0.000   0.004
  0.000   0.001  -0.000  -0.004   0.001   0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.004  -0.001  -0.001   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   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
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   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  -0.001  -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  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.914   0.001   0.198   0.041  -0.124  -0.216  -0.044   0.135   0.006   0.001  -0.004   0.100   0.024   0.042   0.051
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.198  -0.000  -0.040  -0.007   0.024   0.049   0.007  -0.029  -0.001  -0.000   0.000  -0.031  -0.003  -0.023  -0.004
 -0.000   0.041  -0.000  -0.007  -0.004   0.006   0.007   0.006  -0.008  -0.000   0.000   0.000  -0.001   0.040   0.009  -0.030
 -0.000  -0.124   0.000   0.024   0.006  -0.019  -0.029  -0.008   0.024   0.000   0.000  -0.000   0.040   0.001   0.011   0.016
  0.000  -0.216   0.000   0.049   0.007  -0.029  -0.059  -0.007   0.035   0.002   0.000  -0.001   0.034   0.003   0.025   0.004
  0.000  -0.044   0.000   0.007   0.006  -0.008  -0.007  -0.009   0.010   0.000   0.000  -0.000   0.001  -0.044  -0.010   0.033
 -0.000   0.135  -0.000  -0.029  -0.008   0.024   0.035   0.010  -0.029  -0.001  -0.000   0.001  -0.043  -0.001  -0.012  -0.018
  0.000   0.006  -0.000  -0.001  -0.000   0.000   0.002   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   0.002   0.000  -0.001
 -0.000  -0.004   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000   0.002   0.000   0.000   0.001
  0.000   0.100  -0.001  -0.031  -0.001   0.040   0.034   0.001  -0.043  -0.001  -0.000   0.002  -0.003  -0.002  -0.004  -0.005
  0.000   0.024  -0.000  -0.003   0.040   0.001   0.003  -0.044  -0.001  -0.000   0.002   0.000  -0.002   0.007  -0.001  -0.002
  0.000   0.042  -0.000  -0.023   0.009   0.011   0.025  -0.010  -0.012  -0.001   0.000   0.000  -0.004  -0.001   0.006  -0.002
  0.000   0.051  -0.000  -0.004  -0.030   0.016   0.004   0.033  -0.018  -0.000  -0.001   0.001  -0.005  -0.002  -0.002   0.004
  0.000   0.038  -0.000  -0.039   0.008  -0.020   0.042  -0.009   0.022  -0.001   0.000  -0.001  -0.003  -0.001  -0.001  -0.002
  0.000  -0.005   0.000   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.011   0.001  -0.001   0.001
  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  -0.011   0.000   0.002
  0.000  -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  -0.010   0.001
  0.000  -0.003   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.010
  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  -0.001   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001   0.000   0.001   0.000   0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.002  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.002   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.002
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.003  -0.000
  0.000  -0.000   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.002  -0.001  -0.001
  0.000   0.001  -0.000  -0.001   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.002  -0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.002   0.000   0.002
 -0.000  -0.001  -0.000  -0.002  -0.000   0.001  -0.000   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   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0086: real time      0.0086
    FORNL :  cpu time      0.2661: real time      0.2668
    STRESS:  cpu time      2.9143: real time      2.9215
    FORCOR:  cpu time      0.4277: real time      0.4288
    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   961.25748   961.25748   961.25748
  Ewald   -1385.67238   130.66855 -2876.63696  1051.44183  -286.73366   810.21947
  Hartree 21735.48164 23140.64856 20451.35456  1002.98378  -302.64590   745.88158
  E(xc)   -4581.44493 -4581.57341 -4580.65037     0.30287    -0.18656     0.26093
  Local  -35699.95511-38623.11469-32931.47289 -2058.53612   594.24835 -1555.56102
  n-local   423.48636   427.35614   414.06944    -2.53917     9.89134     2.45452
  augment  3759.49621  3759.78732  3761.80803     1.22580    -0.71696     0.66030
  Kinetic 14788.51912 14786.05125 14801.27855     5.14903   -13.94201    -3.92116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.16840     1.08120     1.00783     0.02802    -0.08540    -0.00538
  in kB       0.78612     0.72745     0.67809     0.01885    -0.05746    -0.00362
  external pressure =        0.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.30
      direct lattice vectors                 reciprocal lattice vectors
    13.766747225  0.058903813  0.026690761     0.072460220  0.041925052 -0.000415031
    -6.836087479 11.815532715  0.054013781    -0.000360251  0.084428266 -0.000511817
     0.032343724  0.088669633 14.603995013    -0.000131098 -0.000388887  0.068477065

  length of vectors
    13.766899114 13.650707778 14.604300009     0.083715982  0.084430586  0.068478295


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.123E+04 -.729E+03 0.315E+03   -.123E+04 0.735E+03 -.313E+03   0.408E+01 -.642E+01 -.196E+01
   -.193E+03 0.160E+03 -.190E+03   0.197E+03 -.154E+03 0.192E+03   -.375E+01 -.590E+01 -.145E+01
   -.243E+03 0.148E+03 -.165E+03   0.248E+03 -.140E+03 0.167E+03   -.548E+01 -.795E+01 -.222E+01
   0.257E+03 -.175E+03 0.107E+03   -.262E+03 0.167E+03 -.109E+03   0.534E+01 0.825E+01 0.200E+01
   -.940E+02 -.178E+03 0.252E+03   0.919E+02 0.173E+03 -.254E+03   0.209E+01 0.481E+01 0.204E+01
   0.273E+03 -.159E+03 0.178E+03   -.276E+03 0.151E+03 -.177E+03   0.302E+01 0.775E+01 -.145E+01
   0.136E+03 0.188E+03 0.315E+03   -.139E+03 -.194E+03 -.313E+03   0.235E+01 0.618E+01 -.192E+01
   -.298E+03 0.927E+02 -.241E+03   0.301E+03 -.870E+02 0.239E+03   -.281E+01 -.572E+01 0.248E+01
   -.243E+03 0.161E+03 -.241E+03   0.246E+03 -.153E+03 0.240E+03   -.299E+01 -.788E+01 0.140E+01
   -.187E+03 -.125E+03 0.140E+03   0.186E+03 0.123E+03 -.138E+03   0.664E+00 0.135E+01 -.109E+01
   0.286E+03 -.354E+02 0.163E+03   -.286E+03 0.351E+02 -.162E+03   -.379E+00 0.267E+00 -.104E+01
   -.754E+02 0.183E+03 0.167E+03   0.716E+02 -.186E+03 -.171E+03   0.381E+01 0.349E+01 0.383E+01
   -.290E+03 0.394E+02 -.132E+03   0.290E+03 -.393E+02 0.130E+03   0.533E+00 -.723E-01 0.124E+01
   0.796E+02 -.117E+03 -.848E+02   -.761E+02 0.119E+03 0.875E+02   -.350E+01 -.213E+01 -.274E+01
   0.182E+03 0.905E+02 -.794E+02   -.181E+03 -.891E+02 0.785E+02   -.719E+00 -.132E+01 0.884E+00
   -.398E+02 0.287E+03 0.124E+03   0.338E+02 -.285E+03 -.127E+03   0.590E+01 -.219E+01 0.311E+01
   -.232E+03 -.208E+03 0.118E+03   0.235E+03 0.205E+03 -.110E+03   -.371E+01 0.316E+01 -.816E+01
   -.218E+03 -.143E+03 0.275E+03   0.221E+03 0.143E+03 -.268E+03   -.258E+01 0.566E+00 -.769E+01
   -.547E+01 0.349E+03 0.246E+03   0.414E+01 -.342E+03 -.248E+03   0.132E+01 -.731E+01 0.132E+01
   -.196E+01 -.342E+03 -.229E+03   0.407E+01 0.333E+03 0.231E+03   -.212E+01 0.827E+01 -.162E+01
   0.238E+03 0.148E+03 -.275E+03   -.241E+03 -.147E+03 0.267E+03   0.280E+01 -.662E+00 0.809E+01
   0.527E+02 -.277E+03 -.194E+03   -.468E+02 0.275E+03 0.197E+03   -.597E+01 0.195E+01 -.357E+01
   0.160E+03 0.300E+03 -.347E+03   -.162E+03 -.296E+03 0.341E+03   0.225E+01 -.387E+01 0.648E+01
   -.541E+01 -.926E+02 -.656E+02   0.536E+01 0.931E+02 0.658E+02   0.249E-01 -.535E+00 -.177E+00
   -.124E+02 -.130E+03 -.120E+03   0.127E+02 0.128E+03 0.124E+03   -.278E+00 0.160E+01 -.450E+01
   0.148E+03 0.376E+02 -.101E+03   -.151E+03 -.381E+02 0.988E+02   0.354E+01 0.540E+00 0.270E+01
   0.134E+03 0.345E+02 -.784E+02   -.136E+03 -.327E+02 0.747E+02   0.236E+01 -.187E+01 0.389E+01
   0.679E+02 -.306E+02 -.346E+02   -.664E+02 0.327E+02 0.315E+02   -.161E+01 -.221E+01 0.319E+01
   -.701E+02 -.138E+03 -.154E+03   0.714E+02 0.137E+03 0.158E+03   -.127E+01 0.447E+00 -.482E+01
   -.948E+02 0.754E+02 -.653E+02   0.942E+02 -.751E+02 0.651E+02   0.588E+00 -.386E+00 0.275E+00
   0.222E+02 0.153E+03 0.500E+02   -.235E+02 -.153E+03 -.542E+02   0.136E+01 -.905E+00 0.440E+01
   -.132E+03 -.402E+02 0.437E+02   0.134E+03 0.383E+02 -.399E+02   -.248E+01 0.194E+01 -.397E+01
   0.133E+02 0.116E+03 0.123E+03   -.134E+02 -.114E+03 -.127E+03   0.171E+00 -.143E+01 0.466E+01
   0.166E+02 0.104E+03 0.874E+02   -.168E+02 -.104E+03 -.875E+02   0.124E+00 0.524E+00 0.116E+00
   -.155E+03 -.407E+02 0.110E+03   0.158E+03 0.411E+02 -.108E+03   -.348E+01 -.496E+00 -.265E+01
   0.920E+02 -.742E+02 0.875E+02   -.916E+02 0.738E+02 -.873E+02   -.398E+00 0.367E+00 -.265E+00
   -.106E+03 0.136E+02 0.708E+02   0.105E+03 -.155E+02 -.682E+02   0.173E+01 0.197E+01 -.270E+01
   -.157E+03 0.117E+02 -.205E+03   0.160E+03 -.367E+02 0.219E+03   -.317E+01 0.251E+02 -.142E+02
   -.129E+03 0.247E+01 -.285E+03   0.130E+03 -.312E+02 0.301E+03   -.115E+01 0.289E+02 -.154E+02
   0.186E+03 -.135E+03 -.320E+03   -.178E+03 0.148E+03 0.346E+03   -.746E+01 -.124E+02 -.256E+02
   -.228E+03 -.209E+02 0.214E+03   0.249E+03 0.221E+02 -.221E+03   -.208E+02 -.121E+01 0.748E+01
   0.158E+03 -.616E+01 0.156E+03   -.161E+03 0.337E+02 -.169E+03   0.358E+01 -.277E+02 0.131E+02
   0.158E+03 -.142E+03 -.268E+03   -.147E+03 0.157E+03 0.289E+03   -.104E+02 -.151E+02 -.204E+02
   -.784E+02 -.135E+03 0.152E+03   0.105E+03 0.124E+03 -.155E+03   -.264E+02 0.107E+02 0.244E+01
   0.223E+02 -.218E+03 -.240E+03   -.130E+01 0.237E+03 0.259E+03   -.210E+02 -.189E+02 -.186E+02
   0.161E+03 -.136E+02 0.230E+03   -.165E+03 0.381E+02 -.245E+03   0.333E+01 -.246E+02 0.150E+02
   0.129E+03 -.854E+01 0.299E+03   -.131E+03 0.373E+02 -.315E+03   0.125E+01 -.289E+02 0.160E+02
   -.208E+03 0.410E+02 -.336E+03   0.212E+03 -.681E+02 0.352E+03   -.410E+01 0.272E+02 -.159E+02
   -.261E+03 0.536E+02 0.196E+03   0.282E+03 -.507E+02 -.198E+03   -.212E+02 -.285E+01 0.205E+01
   0.209E+03 -.240E+02 -.188E+03   -.228E+03 0.216E+02 0.191E+03   0.189E+02 0.244E+01 -.279E+01
   -.149E+03 0.128E+03 0.226E+03   0.138E+03 -.144E+03 -.246E+03   0.102E+02 0.155E+02 0.201E+02
   0.246E+03 0.254E+02 -.269E+03   -.267E+03 -.266E+02 0.277E+03   0.210E+02 0.122E+01 -.850E+01
   -.452E+02 0.203E+03 0.267E+03   0.243E+02 -.219E+03 -.288E+03   0.210E+02 0.160E+02 0.206E+02
   0.834E+02 0.153E+03 -.120E+03   -.111E+03 -.144E+03 0.121E+03   0.280E+02 -.929E+01 -.172E+01
   -.231E+03 0.144E+03 0.349E+03   0.223E+03 -.158E+03 -.374E+03   0.782E+01 0.147E+02 0.249E+02
   -.171E+03 -.271E+03 0.944E+02   0.164E+03 0.302E+03 -.867E+02   0.702E+01 -.303E+02 -.775E+01
   -.168E+03 -.307E+03 0.485E+02   0.160E+03 0.339E+03 -.427E+02   0.787E+01 -.325E+02 -.579E+01
   0.407E+03 -.535E+02 -.750E+01   -.434E+03 0.391E+02 0.208E+02   0.275E+02 0.145E+02 -.133E+02
   -.211E+03 0.317E+03 -.164E+03   0.223E+03 -.330E+03 0.175E+03   -.127E+02 0.125E+02 -.115E+02
   -.180E+03 -.350E+03 0.360E+02   0.167E+03 0.382E+03 -.361E+02   0.135E+02 -.312E+02 0.161E+00
   0.386E+03 -.195E+03 0.266E+01   -.413E+03 0.193E+03 0.116E+02   0.271E+02 0.182E+01 -.143E+02
   -.211E+03 0.243E+03 -.138E+03   0.221E+03 -.254E+03 0.149E+03   -.986E+01 0.108E+02 -.109E+02
   0.239E+03 -.293E+03 0.748E+02   -.266E+03 0.293E+03 -.604E+02   0.270E+02 0.871E-01 -.144E+02
   -.583E+02 0.285E+03 0.461E+02   0.790E+02 -.289E+03 -.313E+02   -.208E+02 0.401E+01 -.149E+02
   0.218E+03 -.315E+03 0.139E+03   -.231E+03 0.328E+03 -.151E+03   0.124E+02 -.126E+02 0.122E+02
   -.392E+03 0.208E+03 -.355E+02   0.422E+03 -.205E+03 0.243E+02   -.304E+02 -.293E+01 0.112E+02
   0.201E+03 -.102E+03 0.203E+03   -.211E+03 0.110E+03 -.213E+03   0.101E+02 -.834E+01 0.986E+01
   0.663E+02 -.300E+03 -.188E+02   -.875E+02 0.307E+03 0.310E+01   0.213E+02 -.680E+01 0.158E+02
   -.385E+03 0.509E+02 0.185E+02   0.410E+03 -.358E+02 -.315E+02   -.253E+02 -.151E+02 0.130E+02
   -.380E+03 0.188E+03 -.246E+02   0.407E+03 -.187E+03 0.886E+01   -.268E+02 -.379E+00 0.157E+02
   0.138E+03 0.363E+03 -.165E+03   -.126E+03 -.394E+03 0.164E+03   -.122E+02 0.310E+02 0.113E+01
   0.192E+03 0.284E+03 -.770E+02   -.185E+03 -.315E+03 0.690E+02   -.676E+01 0.304E+02 0.795E+01
   0.168E+03 0.276E+03 -.357E+02   -.160E+03 -.309E+03 0.305E+02   -.807E+01 0.329E+02 0.521E+01
   0.880E+02 -.106E+03 -.305E+03   -.669E+02 0.111E+03 0.328E+03   -.212E+02 -.586E+01 -.239E+02
   0.509E+02 -.243E+03 -.335E+03   -.276E+02 0.255E+03 0.355E+03   -.234E+02 -.120E+02 -.198E+02
   0.102E+03 0.107E+03 -.319E+03   -.114E+03 -.864E+02 0.337E+03   0.116E+02 -.208E+02 -.183E+02
   -.276E+02 0.274E+03 0.284E+03   0.362E+01 -.288E+03 -.308E+03   0.240E+02 0.137E+02 0.239E+02
   -.110E+03 -.141E+03 0.214E+03   0.125E+03 0.119E+03 -.228E+03   -.146E+02 0.222E+02 0.145E+02
   0.105E+03 0.144E+03 -.285E+03   -.119E+03 -.122E+03 0.300E+03   0.148E+02 -.214E+02 -.145E+02
   -.698E+02 0.137E+03 0.330E+03   0.478E+02 -.143E+03 -.352E+03   0.221E+02 0.571E+01 0.229E+02
   0.115E+03 0.870E+02 -.187E+03   -.136E+03 -.730E+02 0.199E+03   0.212E+02 -.141E+02 -.118E+02
   -.134E+03 -.115E+03 0.230E+03   0.153E+03 0.999E+02 -.242E+03   -.196E+02 0.150E+02 0.123E+02
   -.109E+03 -.112E+03 0.337E+03   0.122E+03 0.923E+02 -.356E+03   -.132E+02 0.197E+02 0.197E+02
   0.216E+02 -.262E+03 -.362E+03   0.284E+01 0.277E+03 0.386E+03   -.245E+02 -.147E+02 -.234E+02
   -.477E+02 0.240E+03 0.351E+03   0.248E+02 -.253E+03 -.372E+03   0.230E+02 0.131E+02 0.206E+02
   0.236E+03 -.967E+02 0.374E+03   -.248E+03 0.941E+02 -.396E+03   0.121E+02 0.256E+01 0.219E+02
   -.197E+03 0.745E+02 -.367E+03   0.207E+03 -.726E+02 0.386E+03   -.994E+01 -.182E+01 -.191E+02
   0.445E+02 0.215E+01 0.505E+03   -.553E+02 -.248E+01 -.527E+03   0.109E+02 0.330E+00 0.227E+02
   0.180E+03 -.168E+02 0.301E+03   -.175E+03 0.367E+02 -.322E+03   -.486E+01 -.200E+02 0.218E+02
   -.200E+03 0.316E+02 -.287E+03   0.198E+03 -.526E+02 0.310E+03   0.201E+01 0.210E+02 -.226E+02
   -.230E+03 0.927E+02 -.407E+03   0.242E+03 -.906E+02 0.429E+03   -.125E+02 -.211E+01 -.221E+02
   0.138E+03 -.242E+03 -.689E+02   -.142E+03 0.257E+03 0.485E+02   0.378E+01 -.144E+02 0.205E+02
   0.144E+03 -.302E+03 -.217E+03   -.150E+03 0.319E+03 0.210E+03   0.674E+01 -.170E+02 0.759E+01
   0.144E+03 0.276E+03 -.815E+02   -.144E+03 -.292E+03 0.555E+02   0.208E+00 0.161E+02 0.261E+02
   -.490E+03 0.357E+02 0.505E+02   0.512E+03 -.405E+02 -.580E+02   -.222E+02 0.474E+01 0.749E+01
   0.182E+03 0.342E+03 -.149E+02   -.188E+03 -.367E+03 -.953E+01   0.608E+01 0.242E+02 0.245E+02
   0.830E+02 0.270E+03 0.123E+02   -.848E+02 -.295E+03 -.345E+02   0.180E+01 0.246E+02 0.223E+02
   -.372E+03 0.609E+02 -.685E+02   0.397E+03 -.673E+02 0.499E+02   -.249E+02 0.637E+01 0.187E+02
   -.403E+03 0.492E+02 0.103E+03   0.420E+03 -.529E+02 -.110E+03   -.171E+02 0.367E+01 0.725E+01
   -.485E+02 -.282E+03 -.235E+03   0.492E+02 0.294E+03 0.228E+03   -.659E+00 -.117E+02 0.761E+01
   0.429E+03 -.497E+02 -.119E+03   -.447E+03 0.538E+02 0.126E+03   0.180E+02 -.410E+01 -.728E+01
   -.894E+02 0.315E+03 0.162E+03   0.897E+02 -.332E+03 -.154E+03   -.282E+00 0.170E+02 -.824E+01
   0.397E+03 0.120E+03 -.144E+03   -.416E+03 -.114E+03 0.152E+03   0.197E+02 -.571E+01 -.762E+01
   0.373E+03 -.739E+02 0.104E+03   -.398E+03 0.806E+02 -.855E+02   0.252E+02 -.666E+01 -.185E+02
   -.140E+03 0.249E+03 0.982E+02   0.145E+03 -.263E+03 -.778E+02   -.516E+01 0.142E+02 -.205E+02
   -.136E+03 0.274E+03 0.202E+03   0.142E+03 -.290E+03 -.195E+03   -.622E+01 0.160E+02 -.764E+01
   -.177E+03 -.344E+03 -.767E+01   0.183E+03 0.369E+03 0.315E+02   -.577E+01 -.250E+02 -.239E+02
   -.105E+03 -.258E+03 0.580E+02   0.107E+03 0.281E+03 -.353E+02   -.155E+01 -.229E+02 -.227E+02
   -.155E+03 -.271E+03 0.674E+02   0.156E+03 0.286E+03 -.414E+02   -.949E+00 -.151E+02 -.261E+02
 -----------------------------------------------------------------------------------------------
   0.383E+01 0.214E+01 0.157E+00   -.995E-12 0.000E+00 0.234E-12   -.411E+01 -.213E+01 0.287E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.39501      6.69372      3.97269        -0.085394     -0.092764      0.138687
      1.53628      5.25993     11.34467        -0.010276      0.028461      0.000074
      8.45678      1.28901      6.42603         0.020067      0.041695     -0.015389
     -1.48701     10.66520      8.25158        -0.029763     -0.019788      0.006894
      5.43513      6.71070      3.37795        -0.040668     -0.049863     -0.025484
     -3.01933      8.00974      8.13830        -0.005845      0.015368     -0.020317
      3.83437      4.09749      3.37101         0.039889      0.067944      0.010799
      3.18907      7.88358     11.32534         0.006192     -0.017598     -0.013695
      9.97480      3.94421      6.56227        -0.010534     -0.023909      0.022442
     -3.66755     11.88109     13.12702         0.000068      0.003071     -0.007779
     -1.51566      2.77227     13.03521        -0.010006      0.007137      0.011670
      5.38528      9.18474     13.21639         0.001286     -0.011535      0.024446
     -5.25503      9.17699      1.63645        -0.034658      0.000103     -0.002209
      1.57421      2.77048      1.52397        -0.011226     -0.029622     -0.027602
     10.63441      0.08788      1.55151        -0.032825      0.015508     -0.007312
     -1.51304      5.27848      8.18318        -0.006457     -0.020741      0.002849
      3.15633      7.85993      8.25084        -0.006730      0.023060     -0.007532
     10.01262      3.92242      3.39543        -0.002025      0.000080     -0.036265
      5.34992      1.37120      3.38414        -0.005818     -0.022966      0.010222
      1.65434     10.64292     11.28128        -0.004419      0.006187     -0.018211
     -3.04632      8.04860     11.29079         0.003695      0.007496      0.017206
      8.48086      6.66947      6.51254        -0.005326      0.010679      0.038250
      3.82012      4.11222      6.48533        -0.020486     -0.066995     -0.013793
     -1.49834      2.70072      1.61816        -0.023844      0.023974      0.002859
     -1.43883     10.74416     11.37358        -0.011972     -0.003039      0.017971
     -1.48327      5.31606     11.39079        -0.004704     -0.005344     -0.008171
      5.39201      1.32204      6.48400        -0.021429      0.016840     -0.025438
      5.44998      9.20843      1.72101         0.007702      0.009768     -0.001905
      5.43326      6.76373      6.53154         0.007977      0.015761      0.008403
     -3.69374     11.83399      1.59153         0.005142      0.011108      0.005782
      1.53684      5.16989      8.21903         0.003719      0.015711     -0.019488
      1.57682     10.63827      8.18777         0.036083     -0.048774      0.001556
      8.41551      1.23127      3.29694         0.010265      0.027905     -0.009227
      8.47491      9.26819     13.08217         0.007798      0.014811     -0.011954
      8.44833      6.64161      3.30025        -0.004731     -0.037971     -0.006825
     10.67072      0.15507     13.09038         0.008225      0.011688      0.024794
      1.55214      2.79491     12.99798        -0.002482     -0.015725      0.008423
     11.78911      1.32779      1.92395         0.007374     -0.003828      0.024038
     -1.89452      9.33748     11.68810         0.001219      0.000370      0.006603
      0.00982      5.50667     11.86438         0.015151      0.002561      0.005949
     -1.83256      6.94405      7.96020         0.013387      0.018031      0.002170
      1.97341      6.60129      7.95095         0.004503      0.013209     -0.014257
      6.89016      1.56031      6.83397        -0.000169      0.007366      0.025055
      4.89284     10.87112     13.13314         0.003600      0.004364      0.019853
      6.86136      9.61912      2.11576         0.027639     -0.016084      0.029744
     -4.81502     10.63850     12.74975        -0.006394     -0.000217     -0.027802
      8.86585      2.63834      2.97634        -0.000292     -0.012171     -0.016032
      5.00596      5.34054      6.86417         0.019453      0.001775      0.014490
      5.04144      3.03856      3.34190         0.010116      0.009004      0.026945
      2.02096      8.99397     11.36403        -0.012802      0.003553     -0.018060
      0.07777     10.39412      7.84863         0.000678     -0.002668     -0.031405
      8.78581      5.00321      6.76609        -0.007559     -0.000161     -0.013056
      0.13742      2.45269     12.55190        -0.000721      0.003037     -0.024485
      2.03861      1.07190      1.55442        -0.022643      0.010039     -0.012249
      6.95230      6.41061      2.85362        -0.014011      0.017439     -0.016857
     11.39624      3.77051      2.36330         0.010426     -0.004450     -0.001637
     -2.30779     11.78905     12.04355         0.004733      0.004568     -0.006570
     -2.07860      4.18049     12.20473        -0.004789      0.003729      0.002995
     11.21612      4.18558      7.52210         0.003762      0.011684     -0.004010
      4.43179      7.77562      7.05475        -0.019894      0.007238     -0.007381
      4.89151      0.24229      7.46905        -0.012013      0.002451      0.007173
      4.34416      8.15216     12.38436        -0.002690      0.002473      0.003653
      4.95670      8.11407      2.70962        -0.029451     -0.009955      0.031108
      4.29213      0.38949      2.45382        -0.016358      0.009224     -0.006784
     -4.24582      7.76679      7.16081         0.005018     -0.010840     -0.008212
      2.10393      3.91474     12.07104         0.024488     -0.008648     -0.007759
      2.65349      3.75680      2.36609         0.014227     -0.008423      0.000264
      2.68058     11.67212     12.20523         0.013412     -0.002884     -0.000563
      9.00037      7.80502      2.49941         0.031958      0.015687     -0.014421
      2.07323     11.69665      7.17610         0.013133     -0.002159     -0.017905
      2.52805      4.16789      7.65069         0.010756     -0.006133     -0.005865
     -4.42813      8.19365     12.33073        -0.008063      0.001302      0.008312
      9.28603      0.18292      2.64115         0.013554     -0.018428      0.008472
     -0.06384      2.84180      2.09872         0.002898      0.004658      0.028182
      0.00340     10.96515     11.75976         0.005714      0.001847      0.016156
     -2.20279      6.59336     11.73796         0.007253     -0.000791     -0.002895
      0.15141      4.91392      7.69551         0.005943     -0.001286     -0.018096
      2.33279      9.37823      7.91838         0.006954     -0.008562     -0.002566
      4.62935      2.57557      6.77561        -0.015711      0.026961     -0.017248
      7.03014      9.12774     12.63796         0.005131     -0.001354     -0.006407
      4.49618     10.35970      1.91189         0.003237     -0.000073     -0.002182
      2.46735      1.61505     12.78060         0.008338      0.005864      0.002680
      9.19833      5.38991      2.92196        -0.002458     -0.012118      0.014176
      6.82334      7.04484      7.02993         0.018155     -0.001468      0.006898
      6.97874      1.00435      2.89347         0.014958     -0.002630     -0.026062
     -2.38479      9.49845      7.73361         0.001638     -0.000183     -0.006193
      2.47112      6.45764     11.74015         0.008108      0.007220     -0.000921
      4.46541      5.55469      2.89010         0.022968      0.004696      0.008964
     11.30072      1.46200     12.62542         0.005824     -0.008906     -0.010991
     -4.25718     10.50716      2.08415         0.007819     -0.007350      0.028108
      9.35604      2.44728      6.96196         0.004782      0.012583      0.004914
     -1.58750      2.98362      0.12181         0.005500     -0.007391     -0.020158
     -1.57142     11.00322      9.83132         0.009976     -0.001777     -0.001406
     -1.47490      4.97230      9.93005         0.010240     -0.001225      0.008715
      3.76057      7.74249      9.83026         0.011756     -0.009067     -0.013467
      5.25978      0.80751      5.07360         0.027645     -0.014548      0.005135
      5.39875      8.64206      0.31910         0.010048     -0.025942     -0.014032
     -3.15024     11.67295      0.16562         0.008425     -0.023131     -0.000559
     10.42059      3.83218      5.02657         0.008950     -0.015113     -0.002621
      5.45227      6.93483      4.97475         0.008243     -0.017727     -0.027155
     -3.48599      8.13940      9.66663        -0.006700      0.010254     -0.003877
      1.53195      4.91587      9.76361        -0.002663      0.000414     -0.002503
      3.28749      4.29722      4.87566        -0.012068      0.033070     -0.006401
     10.11639      0.31578     14.51354        -0.003384      0.015580      0.008864
      8.60124      9.00447     14.58039         0.007954      0.021353     -0.002055
      8.53385      0.98441      4.84009        -0.017937      0.016862     -0.001067
      1.71263     11.18916      9.58378        -0.009293      0.022859      0.019126
      1.58650      3.30910     14.42074        -0.004202      0.016502      0.010843
      8.45390      6.96029      4.76682        -0.021261      0.010145     -0.010139
 -----------------------------------------------------------------------------------
    total drift:                               -0.277632      0.010449      0.444376


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.67743544 eV

  energy  without entropy=    -1008.67743544  energy(sigma->0) =    -1008.67743544
 
 d Force = 0.4176896E-05[ 0.435E-05, 0.401E-05]  d Energy =-0.4625341E-05 0.880E-05
 d Force =-0.1492772E-02[-0.149E-02,-0.149E-02]  d Ewald  =-0.1075464E-02-0.417E-03


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


    POTLOK:  cpu time      2.3092: real time      2.3147


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


 stress matrix after NEB project (eV)
      1.16840      0.03045     -0.00538
      0.02802      1.08120     -0.08711
     -0.00475     -0.08540      1.00783
  FORCES: max atom, RMS     0.187433    0.032881
  FORCE total and by dimension    0.343285    0.138687
  Stress total and by dimension    1.888526    1.168399


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


    WAVPRE:  cpu time      0.0203: real time      0.0206
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45226.33 KBytes
  max/ min on nodes  :       1618.12        997.84

    ORTHCH:  cpu time      0.1718: real time      0.1723
    POTLOK:  cpu time      2.2853: real time      2.2908
    EDDIAG:  cpu time      0.5223: real time      0.5236
     LOOP+:  cpu time     35.4786: real time     35.5753


--------------------------------------- Ionic step       10  -------------------------------------------




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


    TRIAL :  cpu time      2.0465: real time      2.0518
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0541: real time      2.0594

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.2118231E-04  (-0.1995682E-04)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3824176 magnetization       0.0525785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751094
  Ewald energy   TEWEN  =     -4131.30385093
  -Hartree energ DENC   =    -65327.48561137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86263386
  PAW double counting   =     84533.17426984   -91966.96630670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.49294253
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67745527 eV

  energy without entropy =    -1008.67745527  energy(sigma->0) =    -1008.67745527


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




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


    TRIAL :  cpu time      1.7537: real time      1.7580
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7550: real time      1.7596

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.3172172E-06  (-0.3169942E-06)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3824176 magnetization       0.0525785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751094
  Ewald energy   TEWEN  =     -4131.30385093
  -Hartree energ DENC   =    -65327.48561137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86263386
  PAW double counting   =     84533.17426984   -91966.96630670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.49294284
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67745559 eV

  energy without entropy =    -1008.67745559  energy(sigma->0) =    -1008.67745559


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




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


    TRIAL :  cpu time      1.7688: real time      1.7733
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7701: real time      1.7747

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) :-0.4003232E-07  (-0.3992014E-07)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3824176 magnetization       0.0525785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751094
  Ewald energy   TEWEN  =     -4131.30385093
  -Hartree energ DENC   =    -65327.48561137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86263386
  PAW double counting   =     84533.17426984   -91966.96630670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.49294288
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67745563 eV

  energy without entropy =    -1008.67745563  energy(sigma->0) =    -1008.67745563


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




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


    TRIAL :  cpu time      1.7080: real time      1.7123
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7093: real time      1.7137

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.1970329E-07  (-0.2027257E-07)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3824176 magnetization       0.0525785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751094
  Ewald energy   TEWEN  =     -4131.30385093
  -Hartree energ DENC   =    -65327.48561137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86263386
  PAW double counting   =     84533.17426984   -91966.96630670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.49294290
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67745565 eV

  energy without entropy =    -1008.67745565  energy(sigma->0) =    -1008.67745565


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




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


    TRIAL :  cpu time      1.5761: real time      1.5800
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      1.7289: real time      1.7335

 eigenvalue-minimisations  :  1090
 total energy-change (2. order) :-0.1373701E-07  (-0.1282018E-07)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3799476 magnetization       0.0525723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751094
  Ewald energy   TEWEN  =     -4131.30385093
  -Hartree energ DENC   =    -65327.48561137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86263386
  PAW double counting   =     84533.17426984   -91966.96630670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.49294292
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67745566 eV

  energy without entropy =    -1008.67745566  energy(sigma->0) =    -1008.67745566


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4656: real time      0.4668
    SETDIJ:  cpu time      1.7689: real time      1.7731
    TRIAL :  cpu time      1.8816: real time      1.8866
    CORREC:  cpu time      3.1877: real time      3.1958
    CHARGE:  cpu time      0.1685: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time      7.4730: real time      7.4946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5372705E-04  (-0.3474856E-04)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3814293 magnetization       0.0525362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751094
  Ewald energy   TEWEN  =     -4131.30385093
  -Hartree energ DENC   =    -65326.83834245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.83738731
  PAW double counting   =     84532.72269791   -91966.31986241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.30978391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67740193 eV

  energy without entropy =    -1008.67740193  energy(sigma->0) =    -1008.67740193


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5523: real time      0.5536
    SETDIJ:  cpu time      1.7992: real time      1.8035
    TRIAL :  cpu time      1.9569: real time      1.9619
    CORREC:  cpu time      3.2038: real time      3.2118
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.6658: real time      7.6852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2900312E-04  (-0.2018407E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3818280 magnetization       0.0525357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751094
  Ewald energy   TEWEN  =     -4131.30385093
  -Hartree energ DENC   =    -65327.12330422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.84847477
  PAW double counting   =     84533.05868254   -91966.79696885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.89481679
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67743094 eV

  energy without entropy =    -1008.67743094  energy(sigma->0) =    -1008.67743094


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4843: real time      0.4856
    SETDIJ:  cpu time      1.8210: real time      1.8254
    TRIAL :  cpu time      1.8823: real time      1.8872
    CORREC:  cpu time     12.9185: real time     12.9509
    CHARGE:  cpu time      0.1638: real time      0.1642
    --------------------------------------------
      LOOP:  cpu time     17.2710: real time     17.3147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2009328E-05  (-0.9206865E-04)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3822915 magnetization       0.0527508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751094
  Ewald energy   TEWEN  =     -4131.30385093
  -Hartree energ DENC   =    -65327.21472876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85197094
  PAW double counting   =     84533.15151001   -91966.91998439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.77670236
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67743294 eV

  energy without entropy =    -1008.67743294  energy(sigma->0) =    -1008.67743294


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4702: real time      0.4714
    SETDIJ:  cpu time      1.8687: real time      1.8732
    TRIAL :  cpu time      1.9747: real time      1.9798
    CORREC:  cpu time      3.2680: real time      3.2762
    CHARGE:  cpu time      0.1866: real time      0.1871
    --------------------------------------------
      LOOP:  cpu time      7.7693: real time      7.7891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1726247E-03  (-0.7273589E-04)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3843874 magnetization       0.0526584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751094
  Ewald energy   TEWEN  =     -4131.30385093
  -Hartree energ DENC   =    -65327.65192153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86752966
  PAW double counting   =     84533.28799658   -91966.89665781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.51470884
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67726032 eV

  energy without entropy =    -1008.67726032  energy(sigma->0) =    -1008.67726032


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




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


    POTLOK:  cpu time      0.4842: real time      0.4855
    SETDIJ:  cpu time      1.8341: real time      1.8385
    TRIAL :  cpu time      1.9316: real time      1.9367
    CORREC:  cpu time      3.2181: real time      3.2262
    CHARGE:  cpu time      0.1537: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      7.6228: real time      7.6423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6404579E-04  (-0.1278296E-03)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3840205 magnetization       0.0524573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751094
  Ewald energy   TEWEN  =     -4131.30385093
  -Hartree energ DENC   =    -65328.02431718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.88204873
  PAW double counting   =     84533.74443250   -91967.55372322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.95626682
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67732437 eV

  energy without entropy =    -1008.67732437  energy(sigma->0) =    -1008.67732437


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4776: real time      0.4788
    SETDIJ:  cpu time      1.8134: real time      1.8178
    TRIAL :  cpu time      1.9255: real time      1.9306
    CORREC:  cpu time      3.2588: real time      3.2670
    CHARGE:  cpu time      0.1600: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      7.6363: real time      7.6558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1225486E-03  (-0.1655157E-04)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3830959 magnetization       0.0525411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751094
  Ewald energy   TEWEN  =     -4131.30385093
  -Hartree energ DENC   =    -65327.74014110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.87107484
  PAW double counting   =     84533.53931865   -91967.31785205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.26034886
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67744691 eV

  energy without entropy =    -1008.67744691  energy(sigma->0) =    -1008.67744691


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5296: real time      0.5309
    SETDIJ:  cpu time      1.8209: real time      1.8253
    TRIAL :  cpu time      1.9037: real time      1.9087
    CORREC:  cpu time      3.2129: real time      3.2212
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.6205: real time      7.6402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1332561E-04  (-0.4863990E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3831556 magnetization       0.0525694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751094
  Ewald energy   TEWEN  =     -4131.30385093
  -Hartree energ DENC   =    -65327.57930812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86468683
  PAW double counting   =     84533.38482800   -91967.09812054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.48004803
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67746024 eV

  energy without entropy =    -1008.67746024  energy(sigma->0) =    -1008.67746024


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4714: real time      0.4726
    SETDIJ:  cpu time      1.8580: real time      1.8624
    TRIAL :  cpu time      1.9236: real time      1.9286
    CORREC:  cpu time      3.3177: real time      3.3271
    EDDIAG:  cpu time      0.5225: real time      0.5238
    CHARGE:  cpu time      0.1635: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time      8.2575: real time      8.2796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1825538E-06  (-0.2399991E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3830407 magnetization       0.0525806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751094
  Ewald energy   TEWEN  =     -4131.30385093
  -Hartree energ DENC   =    -65327.61474188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86603617
  PAW double counting   =     84533.44216219   -91967.17796196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.42345655
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67746042 eV

  energy without entropy =    -1008.67746042  energy(sigma->0) =    -1008.67746042


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


  average scaling for gradient   0.5474


 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 -85.8054       2 -53.8247       3 -54.2196       4 -54.2044       5 -53.9712
       6 -51.6963       7 -52.2370       8 -51.9574       9 -51.7202      10-106.0147
      11-105.8691      12-105.4431      13-105.8809      14-105.5164      15-105.9897
      16-104.7645      17-105.6384      18-105.3660      19-105.7438      20-105.6788
      21-105.3635      22-104.7681      23-105.7777      24 -84.9131      25 -85.5248
      26 -85.2151      27 -86.1111      28 -85.4381      29 -85.2400      30 -85.0578
      31 -85.2361      32 -86.0653      33 -85.5352      34 -84.8913      35 -85.2217
      36 -85.0346      37 -85.4249      38-125.3183      39-125.5258      40-126.2440
      41-123.5163      42-125.3986      43-126.8915      44-125.2675      45-125.5751
      46-125.3018      47-125.5430      48-125.4228      49-124.1930      50-123.9630
      51-126.8628      52-123.5342      53-125.5684      54-125.2768      55-126.2363
      56-125.0694      57-125.5978      58-125.3661      59-123.4554      60-125.3283
      61-126.7885      62-123.8129      63-126.3329      64-125.3896      65-123.4353
      66-126.2546      67-124.0620      68-125.3356      69-125.3901      70-126.7727
      71-125.3898      72-125.0550      73-125.6038      74-125.1089      75-125.5452
      76-125.3405      77-125.0501      78-125.9216      79-125.9907      80-125.0572
      81-125.6415      82-125.6444      83-125.3263      84-125.0387      85-125.5794
      86-125.0958      87-125.0340      88-125.3579      89-125.2855      90-125.3194
      91-125.1211      92-125.2961      93-126.6200      94-125.1724      95-123.8158
      96-125.9640      97-125.4601      98-125.3577      99-123.7167     100-126.3544
     101-123.6788     102-126.2856     103-124.2199     104-125.3311     105-125.2744
     106-126.6428     107-125.9294     108-125.4580     109-125.1905
 
 
 
 E-fermi :   1.1481     XC(G=0):  -6.4970     alpha+bet : -5.9056

 Fermi energy:         1.1480867039

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1676      1.00000
      2    -140.1518      1.00000
      3    -139.9210      1.00000
      4    -139.7726      1.00000
      5    -138.1741      1.00000
      6    -137.8936      1.00000
      7    -137.6547      1.00000
      8    -137.6290      1.00000
      9    -113.1132      1.00000
     10    -106.8381      1.00000
     11    -106.8140      1.00000
     12    -106.7042      1.00000
     13    -106.6930      1.00000
     14    -106.6027      1.00000
     15    -106.5679      1.00000
     16    -106.5023      1.00000
     17    -106.4617      1.00000
     18    -106.3395      1.00000
     19    -106.2655      1.00000
     20    -106.1886      1.00000
     21    -106.1864      1.00000
     22    -105.5922      1.00000
     23    -105.5877      1.00000
     24     -94.4172      1.00000
     25     -94.4014      1.00000
     26     -94.3995      1.00000
     27     -94.3845      1.00000
     28     -94.3354      1.00000
     29     -94.3198      1.00000
     30     -94.1624      1.00000
     31     -94.1518      1.00000
     32     -94.1045      1.00000
     33     -94.0125      1.00000
     34     -94.0021      1.00000
     35     -93.9523      1.00000
     36     -92.4211      1.00000
     37     -92.3786      1.00000
     38     -92.3663      1.00000
     39     -92.1401      1.00000
     40     -92.1002      1.00000
     41     -92.0854      1.00000
     42     -91.9133      1.00000
     43     -91.8890      1.00000
     44     -91.8519      1.00000
     45     -91.8411      1.00000
     46     -91.8269      1.00000
     47     -91.8166      1.00000
     48     -69.0391      1.00000
     49     -69.0285      1.00000
     50     -68.9983      1.00000
     51     -66.5782      1.00000
     52     -66.5664      1.00000
     53     -66.5577      1.00000
     54     -66.5530      1.00000
     55     -66.5419      1.00000
     56     -66.5339      1.00000
     57     -66.4465      1.00000
     58     -66.4353      1.00000
     59     -66.4345      1.00000
     60     -66.4240      1.00000
     61     -66.4178      1.00000
     62     -66.4066      1.00000
     63     -66.3547      1.00000
     64     -66.3376      1.00000
     65     -66.3224      1.00000
     66     -66.3004      1.00000
     67     -66.2976      1.00000
     68     -66.2685      1.00000
     69     -66.2588      1.00000
     70     -66.2322      1.00000
     71     -66.2143      1.00000
     72     -66.2018      1.00000
     73     -66.2015      1.00000
     74     -66.1556      1.00000
     75     -66.0963      1.00000
     76     -66.0761      1.00000
     77     -66.0330      1.00000
     78     -66.0212      1.00000
     79     -66.0051      1.00000
     80     -65.9586      1.00000
     81     -65.9441      1.00000
     82     -65.9422      1.00000
     83     -65.9230      1.00000
     84     -65.9197      1.00000
     85     -65.8856      1.00000
     86     -65.8838      1.00000
     87     -65.3617      1.00000
     88     -65.3590      1.00000
     89     -65.3248      1.00000
     90     -65.3176      1.00000
     91     -65.2742      1.00000
     92     -65.2711      1.00000
     93     -25.6835      1.00000
     94     -25.3717      1.00000
     95     -24.9726      1.00000
     96     -24.9572      1.00000
     97     -24.9416      1.00000
     98     -24.8897      1.00000
     99     -24.6697      1.00000
    100     -24.6436      1.00000
    101     -24.5351      1.00000
    102     -24.5057      1.00000
    103     -24.3459      1.00000
    104     -24.3095      1.00000
    105     -24.2013      1.00000
    106     -24.1690      1.00000
    107     -23.9344      1.00000
    108     -23.3512      1.00000
    109     -23.3228      1.00000
    110     -23.1744      1.00000
    111     -23.1258      1.00000
    112     -22.9485      1.00000
    113     -22.8930      1.00000
    114     -22.8554      1.00000
    115     -22.6858      1.00000
    116     -22.6475      1.00000
    117     -22.5940      1.00000
    118     -22.5582      1.00000
    119     -22.4928      1.00000
    120     -22.4658      1.00000
    121     -22.3796      1.00000
    122     -22.3337      1.00000
    123     -22.2628      1.00000
    124     -22.2497      1.00000
    125     -22.2452      1.00000
    126     -22.2143      1.00000
    127     -22.1942      1.00000
    128     -22.1713      1.00000
    129     -22.1471      1.00000
    130     -22.0541      1.00000
    131     -22.0287      1.00000
    132     -21.9992      1.00000
    133     -21.9817      1.00000
    134     -21.9813      1.00000
    135     -21.9760      1.00000
    136     -21.9531      1.00000
    137     -21.9404      1.00000
    138     -21.9161      1.00000
    139     -21.9079      1.00000
    140     -21.8891      1.00000
    141     -21.8836      1.00000
    142     -21.8633      1.00000
    143     -21.8406      1.00000
    144     -21.8100      1.00000
    145     -21.8005      1.00000
    146     -21.7643      1.00000
    147     -21.7517      1.00000
    148     -21.7439      1.00000
    149     -21.7263      1.00000
    150     -21.6957      1.00000
    151     -21.6803      1.00000
    152     -21.6506      1.00000
    153     -20.9920      1.00000
    154     -20.7339      1.00000
    155     -20.5580      1.00000
    156     -20.4521      1.00000
    157     -20.3051      1.00000
    158     -20.2594      1.00000
    159     -20.0315      1.00000
    160     -19.9930      1.00000
    161     -19.8236      1.00000
    162     -19.7487      1.00000
    163     -19.7199      1.00000
    164     -19.5418      1.00000
    165     -14.1272      1.00000
    166     -13.3502      1.00000
    167     -13.2722      1.00000
    168     -13.1992      1.00000
    169     -13.0340      1.00000
    170     -12.6037      1.00000
    171     -12.2084      1.00000
    172     -12.1481      1.00000
    173     -12.0953      1.00000
    174     -12.0640      1.00000
    175     -11.8311      1.00000
    176     -11.7948      1.00000
    177     -11.7784      1.00000
    178     -11.5240      1.00000
    179     -11.3919      1.00000
    180     -10.8450      1.00000
    181     -10.7880      1.00000
    182     -10.7631      1.00000
    183     -10.7009      1.00000
    184     -10.4511      1.00000
    185     -10.2887      1.00000
    186     -10.2518      1.00000
    187     -10.1812      1.00000
    188     -10.1532      1.00000
    189     -10.0349      1.00000
    190     -10.0005      1.00000
    191      -9.9225      1.00000
    192      -9.8808      1.00000
    193      -9.7908      1.00000
    194      -9.7645      1.00000
    195      -9.7091      1.00000
    196      -9.5699      1.00000
    197      -9.5292      1.00000
    198      -9.5076      1.00000
    199      -9.3788      1.00000
    200      -9.3573      1.00000
    201      -9.2797      1.00000
    202      -9.2551      1.00000
    203      -9.1360      1.00000
    204      -9.1315      1.00000
    205      -9.0547      1.00000
    206      -9.0356      1.00000
    207      -8.9861      1.00000
    208      -8.9100      1.00000
    209      -8.9027      1.00000
    210      -8.8748      1.00000
    211      -8.8460      1.00000
    212      -8.8339      1.00000
    213      -8.7855      1.00000
    214      -8.7617      1.00000
    215      -8.7216      1.00000
    216      -8.6586      1.00000
    217      -8.5907      1.00000
    218      -8.5246      1.00000
    219      -8.4987      1.00000
    220      -8.4451      1.00000
    221      -8.4300      1.00000
    222      -8.3938      1.00000
    223      -8.2858      1.00000
    224      -8.2289      1.00000
    225      -7.9647      1.00000
    226      -7.7600      1.00000
    227      -7.6106      1.00000
    228      -7.5360      1.00000
    229      -7.4335      1.00000
    230      -7.3842      1.00000
    231      -7.3417      1.00000
    232      -7.2352      1.00000
    233      -7.1547      1.00000
    234      -7.1401      1.00000
    235      -7.0365      1.00000
    236      -7.0110      1.00000
    237      -6.9833      1.00000
    238      -6.9177      1.00000
    239      -6.8495      1.00000
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    250      -6.4881      1.00000
    251      -6.4738      1.00000
    252      -6.4663      1.00000
    253      -6.4094      1.00000
    254      -6.3971      1.00000
    255      -6.3775      1.00000
    256      -6.3664      1.00000
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    259      -6.2983      1.00000
    260      -6.2573      1.00000
    261      -6.2182      1.00000
    262      -6.1605      1.00000
    263      -6.1354      1.00000
    264      -6.1241      1.00000
    265      -6.0820      1.00000
    266      -5.9696      1.00000
    267      -5.9200      1.00000
    268      -5.9099      1.00000
    269      -5.8692      1.00000
    270      -5.8551      1.00000
    271      -5.8475      1.00000
    272      -5.8228      1.00000
    273      -5.8197      1.00000
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    275      -5.7584      1.00000
    276      -5.7100      1.00000
    277      -5.7004      1.00000
    278      -5.5371      1.00000
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    280      -5.4943      1.00000
    281      -5.4680      1.00000
    282      -5.4610      1.00000
    283      -5.4454      1.00000
    284      -5.3996      1.00000
    285      -5.3695      1.00000
    286      -5.3518      1.00000
    287      -5.3420      1.00000
    288      -5.3298      1.00000
    289      -5.2815      1.00000
    290      -5.2690      1.00000
    291      -5.2472      1.00000
    292      -5.2255      1.00000
    293      -5.1931      1.00000
    294      -5.1857      1.00000
    295      -5.1582      1.00000
    296      -5.1435      1.00000
    297      -5.1220      1.00000
    298      -5.1117      1.00000
    299      -5.1050      1.00000
    300      -5.1011      1.00000
    301      -5.0637      1.00000
    302      -5.0443      1.00000
    303      -5.0301      1.00000
    304      -5.0243      1.00000
    305      -4.9920      1.00000
    306      -4.9632      1.00000
    307      -4.9473      1.00000
    308      -4.9189      1.00000
    309      -4.8718      1.00000
    310      -4.8585      1.00000
    311      -4.8370      1.00000
    312      -4.7776      1.00000
    313      -4.6978      1.00000
    314      -4.6764      1.00000
    315      -4.6570      1.00000
    316      -4.5982      1.00000
    317      -4.5769      1.00000
    318      -4.5423      1.00000
    319      -4.5162      1.00000
    320      -4.4786      1.00000
    321      -4.4752      1.00000
    322      -4.4299      1.00000
    323      -4.3647      1.00000
    324      -4.3465      1.00000
    325      -4.3097      1.00000
    326      -4.2817      1.00000
    327      -4.2701      1.00000
    328      -4.2287      1.00000
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    340      -3.9851      1.00000
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    520       9.4387      0.00000
 Fermi energy:         1.1480867039

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1676      1.00000
      2    -140.1518      1.00000
      3    -139.9208      1.00000
      4    -139.7725      1.00000
      5    -138.1741      1.00000
      6    -137.8937      1.00000
      7    -137.6547      1.00000
      8    -137.6290      1.00000
      9    -113.0589      1.00000
     10    -106.8381      1.00000
     11    -106.8140      1.00000
     12    -106.7042      1.00000
     13    -106.6930      1.00000
     14    -106.6029      1.00000
     15    -106.5679      1.00000
     16    -106.5023      1.00000
     17    -106.4617      1.00000
     18    -106.3395      1.00000
     19    -106.2656      1.00000
     20    -106.1886      1.00000
     21    -106.1864      1.00000
     22    -105.5922      1.00000
     23    -105.5877      1.00000
     24     -94.4172      1.00000
     25     -94.4014      1.00000
     26     -94.3995      1.00000
     27     -94.3845      1.00000
     28     -94.3354      1.00000
     29     -94.3198      1.00000
     30     -94.1622      1.00000
     31     -94.1516      1.00000
     32     -94.1041      1.00000
     33     -94.0126      1.00000
     34     -94.0022      1.00000
     35     -93.9523      1.00000
     36     -92.4208      1.00000
     37     -92.3782      1.00000
     38     -92.3661      1.00000
     39     -92.1401      1.00000
     40     -92.1002      1.00000
     41     -92.0854      1.00000
     42     -91.9133      1.00000
     43     -91.8890      1.00000
     44     -91.8520      1.00000
     45     -91.8411      1.00000
     46     -91.8269      1.00000
     47     -91.8166      1.00000
     48     -69.0401      1.00000
     49     -68.9745      1.00000
     50     -68.9498      1.00000
     51     -66.5782      1.00000
     52     -66.5664      1.00000
     53     -66.5577      1.00000
     54     -66.5530      1.00000
     55     -66.5419      1.00000
     56     -66.5339      1.00000
     57     -66.4465      1.00000
     58     -66.4353      1.00000
     59     -66.4345      1.00000
     60     -66.4240      1.00000
     61     -66.4178      1.00000
     62     -66.4066      1.00000
     63     -66.3549      1.00000
     64     -66.3378      1.00000
     65     -66.3224      1.00000
     66     -66.3008      1.00000
     67     -66.2977      1.00000
     68     -66.2686      1.00000
     69     -66.2588      1.00000
     70     -66.2322      1.00000
     71     -66.2143      1.00000
     72     -66.2018      1.00000
     73     -66.2015      1.00000
     74     -66.1556      1.00000
     75     -66.0963      1.00000
     76     -66.0761      1.00000
     77     -66.0330      1.00000
     78     -66.0213      1.00000
     79     -66.0051      1.00000
     80     -65.9586      1.00000
     81     -65.9441      1.00000
     82     -65.9422      1.00000
     83     -65.9230      1.00000
     84     -65.9197      1.00000
     85     -65.8856      1.00000
     86     -65.8838      1.00000
     87     -65.3617      1.00000
     88     -65.3590      1.00000
     89     -65.3248      1.00000
     90     -65.3176      1.00000
     91     -65.2742      1.00000
     92     -65.2711      1.00000
     93     -25.6837      1.00000
     94     -25.3718      1.00000
     95     -24.9745      1.00000
     96     -24.9586      1.00000
     97     -24.9422      1.00000
     98     -24.8897      1.00000
     99     -24.6723      1.00000
    100     -24.6444      1.00000
    101     -24.5364      1.00000
    102     -24.5072      1.00000
    103     -24.3460      1.00000
    104     -24.3096      1.00000
    105     -24.2014      1.00000
    106     -24.1690      1.00000
    107     -23.9344      1.00000
    108     -23.3514      1.00000
    109     -23.3228      1.00000
    110     -23.1815      1.00000
    111     -23.1260      1.00000
    112     -22.9488      1.00000
    113     -22.8931      1.00000
    114     -22.8555      1.00000
    115     -22.6866      1.00000
    116     -22.6485      1.00000
    117     -22.5995      1.00000
    118     -22.5586      1.00000
    119     -22.4954      1.00000
    120     -22.4674      1.00000
    121     -22.3800      1.00000
    122     -22.3338      1.00000
    123     -22.2639      1.00000
    124     -22.2500      1.00000
    125     -22.2475      1.00000
    126     -22.2201      1.00000
    127     -22.2143      1.00000
    128     -22.1715      1.00000
    129     -22.1490      1.00000
    130     -22.0574      1.00000
    131     -22.0289      1.00000
    132     -21.9995      1.00000
    133     -21.9819      1.00000
    134     -21.9816      1.00000
    135     -21.9764      1.00000
    136     -21.9537      1.00000
    137     -21.9406      1.00000
    138     -21.9163      1.00000
    139     -21.9081      1.00000
    140     -21.8894      1.00000
    141     -21.8858      1.00000
    142     -21.8635      1.00000
    143     -21.8408      1.00000
    144     -21.8101      1.00000
    145     -21.8013      1.00000
    146     -21.7651      1.00000
    147     -21.7518      1.00000
    148     -21.7440      1.00000
    149     -21.7265      1.00000
    150     -21.6957      1.00000
    151     -21.6804      1.00000
    152     -21.6506      1.00000
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    154     -20.7340      1.00000
    155     -20.5580      1.00000
    156     -20.4521      1.00000
    157     -20.3269      1.00000
    158     -20.2674      1.00000
    159     -20.0315      1.00000
    160     -19.9931      1.00000
    161     -19.8236      1.00000
    162     -19.7487      1.00000
    163     -19.7199      1.00000
    164     -19.5418      1.00000
    165     -14.1274      1.00000
    166     -13.3545      1.00000
    167     -13.2724      1.00000
    168     -13.1999      1.00000
    169     -13.0342      1.00000
    170     -12.6043      1.00000
    171     -12.2104      1.00000
    172     -12.1495      1.00000
    173     -12.0964      1.00000
    174     -12.0654      1.00000
    175     -11.8314      1.00000
    176     -11.7955      1.00000
    177     -11.7787      1.00000
    178     -11.5242      1.00000
    179     -11.3921      1.00000
    180     -10.8452      1.00000
    181     -10.7890      1.00000
    182     -10.7652      1.00000
    183     -10.7015      1.00000
    184     -10.4516      1.00000
    185     -10.2904      1.00000
    186     -10.2528      1.00000
    187     -10.1824      1.00000
    188     -10.1545      1.00000
    189     -10.0353      1.00000
    190     -10.0012      1.00000
    191      -9.9246      1.00000
    192      -9.8822      1.00000
    193      -9.7914      1.00000
    194      -9.7653      1.00000
    195      -9.7124      1.00000
    196      -9.5706      1.00000
    197      -9.5308      1.00000
    198      -9.5090      1.00000
    199      -9.3804      1.00000
    200      -9.3576      1.00000
    201      -9.2805      1.00000
    202      -9.2559      1.00000
    203      -9.1365      1.00000
    204      -9.1324      1.00000
    205      -9.0555      1.00000
    206      -9.0361      1.00000
    207      -8.9869      1.00000
    208      -8.9104      1.00000
    209      -8.9035      1.00000
    210      -8.8751      1.00000
    211      -8.8463      1.00000
    212      -8.8343      1.00000
    213      -8.7857      1.00000
    214      -8.7634      1.00000
    215      -8.7219      1.00000
    216      -8.6588      1.00000
    217      -8.5910      1.00000
    218      -8.5251      1.00000
    219      -8.4991      1.00000
    220      -8.4461      1.00000
    221      -8.4302      1.00000
    222      -8.3949      1.00000
    223      -8.2864      1.00000
    224      -8.2291      1.00000
    225      -7.9650      1.00000
    226      -7.7705      1.00000
    227      -7.6108      1.00000
    228      -7.5402      1.00000
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    230      -7.3846      1.00000
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    236      -7.0150      1.00000
    237      -6.9851      1.00000
    238      -6.9253      1.00000
    239      -6.8500      1.00000
    240      -6.8158      1.00000
    241      -6.7134      1.00000
    242      -6.6875      1.00000
    243      -6.6382      1.00000
    244      -6.6034      1.00000
    245      -6.5932      1.00000
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    250      -6.4883      1.00000
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    255      -6.3784      1.00000
    256      -6.3669      1.00000
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    259      -6.2987      1.00000
    260      -6.2577      1.00000
    261      -6.2202      1.00000
    262      -6.1611      1.00000
    263      -6.1368      1.00000
    264      -6.1300      1.00000
    265      -6.0836      1.00000
    266      -5.9702      1.00000
    267      -5.9340      1.00000
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    271      -5.8483      1.00000
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    300      -5.1021      1.00000
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    399       5.2779      0.00000
    400       5.3549      0.00000
    401       5.4874      0.00000
    402       5.4927      0.00000
    403       5.5796      0.00000
    404       5.5843      0.00000
    405       5.6333      0.00000
    406       5.7253      0.00000
    407       5.8545      0.00000
    408       5.9369      0.00000
    409       5.9489      0.00000
    410       6.0744      0.00000
    411       6.1164      0.00000
    412       6.2409      0.00000
    413       6.2713      0.00000
    414       6.2775      0.00000
    415       6.3550      0.00000
    416       6.3963      0.00000
    417       6.4623      0.00000
    418       6.4937      0.00000
    419       6.5022      0.00000
    420       6.5578      0.00000
    421       6.5665      0.00000
    422       6.5876      0.00000
    423       6.6597      0.00000
    424       6.6896      0.00000
    425       6.7244      0.00000
    426       6.7441      0.00000
    427       6.7846      0.00000
    428       6.7987      0.00000
    429       6.8146      0.00000
    430       6.8373      0.00000
    431       6.8633      0.00000
    432       6.8836      0.00000
    433       6.9363      0.00000
    434       6.9678      0.00000
    435       6.9782      0.00000
    436       6.9954      0.00000
    437       7.0249      0.00000
    438       7.0364      0.00000
    439       7.0654      0.00000
    440       7.0965      0.00000
    441       7.1147      0.00000
    442       7.1511      0.00000
    443       7.1738      0.00000
    444       7.2064      0.00000
    445       7.2180      0.00000
    446       7.2532      0.00000
    447       7.3011      0.00000
    448       7.3156      0.00000
    449       7.3648      0.00000
    450       7.3787      0.00000
    451       7.4073      0.00000
    452       7.4582      0.00000
    453       7.4802      0.00000
    454       7.5008      0.00000
    455       7.5288      0.00000
    456       7.5391      0.00000
    457       7.5603      0.00000
    458       7.6223      0.00000
    459       7.6678      0.00000
    460       7.6951      0.00000
    461       7.6970      0.00000
    462       7.7091      0.00000
    463       7.7259      0.00000
    464       7.7636      0.00000
    465       7.8090      0.00000
    466       7.8192      0.00000
    467       7.8310      0.00000
    468       7.8710      0.00000
    469       7.8901      0.00000
    470       7.9223      0.00000
    471       7.9389      0.00000
    472       7.9725      0.00000
    473       7.9998      0.00000
    474       8.0494      0.00000
    475       8.0616      0.00000
    476       8.0869      0.00000
    477       8.1032      0.00000
    478       8.1177      0.00000
    479       8.1469      0.00000
    480       8.1875      0.00000
    481       8.2325      0.00000
    482       8.2455      0.00000
    483       8.2889      0.00000
    484       8.3066      0.00000
    485       8.3403      0.00000
    486       8.3570      0.00000
    487       8.4063      0.00000
    488       8.4316      0.00000
    489       8.4631      0.00000
    490       8.5130      0.00000
    491       8.5431      0.00000
    492       8.5550      0.00000
    493       8.6104      0.00000
    494       8.6501      0.00000
    495       8.6609      0.00000
    496       8.7081      0.00000
    497       8.7411      0.00000
    498       8.7616      0.00000
    499       8.7829      0.00000
    500       8.8173      0.00000
    501       8.8438      0.00000
    502       8.8717      0.00000
    503       8.9137      0.00000
    504       8.9206      0.00000
    505       8.9305      0.00000
    506       8.9584      0.00000
    507       8.9823      0.00000
    508       9.0051      0.00000
    509       9.0542      0.00000
    510       9.1268      0.00000
    511       9.1857      0.00000
    512       9.1912      0.00000
    513       9.2081      0.00000
    514       9.2436      0.00000
    515       9.2824      0.00000
    516       9.3136      0.00000
    517       9.3320      0.00000
    518       9.3560      0.00000
    519       9.3766      0.00000
    520       9.4265      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
-80.014  15.861 -16.238   0.028   0.012  -0.042   0.024   0.010
 15.861   3.761  -6.477  -0.005  -0.002   0.006  -0.004  -0.002
-16.238  -6.477  15.952  -0.009  -0.001   0.002  -0.005  -0.000
  0.028  -0.005  -0.009 -72.655  -0.010  -0.001 -63.359  -0.009
  0.012  -0.002  -0.001  -0.010 -72.644  -0.003  -0.009 -63.353
 -0.042   0.006   0.002  -0.001  -0.003 -72.665  -0.004  -0.004
  0.024  -0.004  -0.005 -63.359  -0.009  -0.004 -55.301  -0.008
  0.010  -0.002  -0.000  -0.009 -63.353  -0.004  -0.008 -55.299
 -0.036   0.004  -0.001  -0.004  -0.004 -63.370  -0.006  -0.005
  0.016  -0.000   0.016   8.895   0.005   0.036   5.284   0.006
  0.008  -0.000   0.003   0.005   8.939   0.017   0.006   5.330
 -0.016   0.006  -0.024   0.036   0.017   8.920   0.039   0.018
 -0.002  -0.019   0.023  -0.036   0.000   0.030  -0.032   0.000
 -0.010  -0.003   0.006   0.017   0.031   0.000   0.016   0.028
  0.009  -0.009   0.010  -0.019   0.012   0.023  -0.017   0.011
 -0.003  -0.009   0.012   0.000  -0.035   0.008   0.000  -0.032
 -0.006  -0.007   0.010  -0.033  -0.004  -0.039  -0.031  -0.004
 -0.026   0.008   0.034   0.025   0.000  -0.023   0.021   0.000
  0.003   0.001   0.005  -0.010  -0.022   0.000  -0.009  -0.019
 -0.020   0.004   0.015   0.013  -0.010  -0.015   0.012  -0.008
 -0.010   0.004   0.014   0.000   0.024  -0.009   0.000   0.020
 -0.004   0.003   0.009   0.021   0.000   0.026   0.019   0.001
  0.055   0.025  -0.015  -0.003  -0.000   0.003   0.000  -0.000
  0.005   0.005  -0.003  -0.001   0.000  -0.000  -0.003  -0.001
  0.029   0.010  -0.005   0.000   0.004   0.001   0.001   0.003
  0.024   0.011  -0.006  -0.000  -0.003   0.004  -0.000  -0.001
  0.017   0.009  -0.006   0.003   0.002  -0.002   0.005   0.004
 -0.002  -0.001   0.004  -0.004   0.001  -0.011  -0.003   0.001
  0.000   0.000  -0.001  -0.006  -0.010  -0.002  -0.004  -0.007
 -0.000   0.000   0.001  -0.006  -0.004   0.004  -0.004  -0.004
 -0.001   0.000   0.001   0.002  -0.004   0.004   0.002  -0.003
  0.001  -0.000  -0.002   0.004  -0.006  -0.003   0.003  -0.005
 -0.003  -0.001   0.007   0.004  -0.004  -0.005   0.003  -0.003
 -0.001  -0.001  -0.000   0.015   0.000  -0.007   0.012   0.000
  0.003   0.003   0.001   0.008  -0.002   0.019   0.009  -0.002
 -0.001  -0.000  -0.001   0.011   0.015   0.005   0.012   0.018
  0.000   0.000  -0.000   0.008   0.011  -0.009   0.010   0.011
  0.001   0.001  -0.000  -0.006   0.003  -0.009  -0.006   0.005
 -0.002  -0.001  -0.000  -0.009   0.012   0.000  -0.010   0.013
  0.007   0.005   0.003  -0.011   0.008   0.010  -0.011   0.009
  0.002   0.001   0.001  -0.029  -0.000   0.016  -0.032  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.064  15.863 -16.205   0.037   0.013  -0.048   0.033   0.012
 15.863   3.733  -6.570  -0.009  -0.003   0.009  -0.009  -0.003
-16.205  -6.570  15.454   0.013   0.003  -0.012   0.004   0.001
  0.037  -0.009   0.013 -72.602  -0.024  -0.035 -63.311  -0.020
  0.013  -0.003   0.003  -0.024 -72.622  -0.029  -0.020 -63.327
 -0.048   0.009  -0.012  -0.035  -0.029 -72.640  -0.029  -0.025
  0.033  -0.009   0.004 -63.311  -0.020  -0.029 -55.264  -0.017
  0.012  -0.003   0.001  -0.020 -63.327  -0.025  -0.017 -55.277
 -0.042   0.008  -0.007  -0.029  -0.025 -63.344  -0.024  -0.021
  0.040   0.005  -0.038   9.017  -0.012  -0.020   5.380  -0.010
  0.012   0.001  -0.008  -0.012   9.002  -0.016  -0.010   5.369
 -0.033   0.001   0.006  -0.020  -0.016   8.998  -0.016  -0.013
 -0.038   0.008  -0.026  -0.039   0.000   0.033  -0.034   0.000
 -0.026   0.005  -0.009   0.015   0.035   0.000   0.014   0.030
 -0.001   0.002  -0.009  -0.020   0.013   0.023  -0.017   0.011
 -0.032   0.007  -0.016   0.000  -0.039   0.011   0.000  -0.033
 -0.021   0.004  -0.010  -0.037  -0.002  -0.040  -0.032  -0.002
  0.028  -0.010   0.025   0.032   0.001  -0.031   0.028   0.000
  0.023  -0.004   0.004  -0.007  -0.030   0.001  -0.008  -0.028
 -0.001  -0.003   0.009   0.018  -0.011  -0.017   0.016  -0.010
  0.026  -0.007   0.012   0.001   0.032  -0.013   0.000   0.028
  0.017  -0.004   0.006   0.029  -0.003   0.029   0.028  -0.002
 -0.022   0.012  -0.010  -0.023  -0.001   0.029  -0.019  -0.001
 -0.019   0.002  -0.005  -0.000   0.026  -0.001  -0.002   0.023
  0.000   0.004  -0.002  -0.015   0.009   0.010  -0.013   0.008
 -0.022   0.005  -0.007  -0.001  -0.023   0.013  -0.001  -0.019
 -0.013   0.004  -0.005  -0.023   0.007  -0.017  -0.020   0.007
 -0.002  -0.000   0.004  -0.002  -0.001  -0.001  -0.002  -0.001
  0.001   0.000  -0.002  -0.001  -0.002  -0.002  -0.001  -0.001
  0.000  -0.000  -0.001   0.000  -0.002  -0.000   0.001  -0.001
 -0.000  -0.000   0.001   0.001   0.001   0.001   0.001   0.001
  0.001   0.000  -0.002  -0.000  -0.001   0.001  -0.000  -0.001
 -0.004  -0.001   0.009   0.000  -0.001  -0.001   0.000  -0.001
 -0.001  -0.000   0.004   0.002   0.000  -0.000   0.001   0.000
  0.004   0.003  -0.000   0.012   0.002   0.013   0.010   0.002
 -0.001  -0.001  -0.001   0.009   0.012   0.011   0.008   0.011
  0.000  -0.000  -0.001  -0.001   0.011  -0.001  -0.000   0.009
  0.001   0.001  -0.001  -0.006  -0.003  -0.006  -0.005  -0.002
 -0.002  -0.001   0.001  -0.001   0.011  -0.003  -0.001   0.010
  0.007   0.006  -0.001  -0.005   0.008   0.008  -0.004   0.007
  0.002   0.002   0.000  -0.009  -0.000   0.004  -0.009  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.021  -0.001  -0.140  -0.035   0.054   0.150   0.037  -0.057  -0.004  -0.001   0.002   0.089   0.020   0.030   0.042
  0.005  -0.001   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
  0.001  -0.140   0.001   2.093   0.002  -0.075  -0.122  -0.002   0.080   0.004   0.000  -0.002  -0.012   0.044   0.005   0.003
  0.000  -0.035   0.000   0.002   2.005  -0.031  -0.002  -0.028   0.034   0.000   0.001  -0.001   0.003  -0.010  -0.009  -0.009
 -0.001   0.054  -0.001  -0.075  -0.031   2.072   0.080   0.034  -0.101  -0.002  -0.001   0.003  -0.035   0.010   0.023  -0.035
 -0.001   0.150  -0.001  -0.122  -0.002   0.080   0.158   0.002  -0.086  -0.004  -0.000   0.002   0.014  -0.048  -0.006  -0.003
 -0.000   0.037  -0.000  -0.002  -0.028   0.034   0.002   0.058  -0.037  -0.000  -0.001   0.001  -0.003   0.010   0.010   0.010
  0.001  -0.057   0.001   0.080   0.034  -0.101  -0.086  -0.037   0.137   0.002   0.001  -0.003   0.038  -0.011  -0.026   0.038
  0.000  -0.004   0.000   0.004   0.000  -0.002  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.001   0.002  -0.000   0.000
  0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001
 -0.000   0.002  -0.000  -0.002  -0.001   0.003   0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.001  -0.001
  0.000   0.089   0.000  -0.012   0.003  -0.035   0.014  -0.003   0.038  -0.001   0.000  -0.001   1.993  -0.001  -0.002  -0.003
  0.000   0.020  -0.000   0.044  -0.010   0.010  -0.048   0.010  -0.011   0.002   0.000   0.000  -0.001   2.003   0.001  -0.002
 -0.000   0.030  -0.000   0.005  -0.009   0.023  -0.006   0.010  -0.026  -0.000  -0.000   0.001  -0.002   0.001   1.996  -0.003
  0.000   0.042   0.000   0.003  -0.009  -0.035  -0.003   0.010   0.038   0.000  -0.001  -0.001  -0.003  -0.002  -0.003   2.002
  0.000   0.034  -0.000  -0.019  -0.045  -0.047   0.021   0.049   0.052  -0.001  -0.001  -0.002  -0.010   0.006   0.000  -0.005
  0.000  -0.002  -0.000  -0.007  -0.001   0.006   0.008   0.001  -0.007  -0.000  -0.000   0.000  -0.004  -0.001  -0.000  -0.001
 -0.000   0.001   0.000  -0.002   0.003  -0.001   0.002  -0.004   0.001  -0.000   0.000  -0.000  -0.001  -0.006  -0.001   0.001
  0.000  -0.002  -0.000  -0.003  -0.000   0.004   0.004   0.000  -0.004  -0.000  -0.000   0.000  -0.000  -0.001  -0.004   0.000
 -0.000  -0.000  -0.000  -0.001  -0.004   0.005   0.001   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.005
  0.000   0.001   0.000  -0.003   0.003  -0.004   0.004  -0.003   0.004  -0.000   0.000  -0.000   0.002  -0.003  -0.001   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  -0.001   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  -0.001  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   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   0.001  -0.000   0.000  -0.001   0.003   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.005   0.001  -0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.003  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.001   0.003  -0.000  -0.002
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.001  -0.003  -0.000
  0.000   0.001   0.000  -0.000   0.002  -0.001   0.000  -0.002   0.001  -0.000   0.000  -0.000   0.000   0.002  -0.001  -0.002
 -0.000  -0.001  -0.000  -0.001   0.000   0.002   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.004  -0.000
  0.001   0.001  -0.000  -0.002   0.000   0.002   0.002   0.000  -0.002  -0.000  -0.000   0.000  -0.001   0.003  -0.000   0.004
  0.000   0.001  -0.000  -0.004   0.001   0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.004  -0.001  -0.001   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   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
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   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  -0.001  -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  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.914   0.001   0.198   0.041  -0.124  -0.216  -0.044   0.136   0.006   0.001  -0.004   0.100   0.024   0.042   0.051
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.198  -0.000  -0.040  -0.007   0.024   0.049   0.007  -0.029  -0.001  -0.000   0.000  -0.031  -0.003  -0.023  -0.004
 -0.000   0.041  -0.000  -0.007  -0.004   0.006   0.007   0.006  -0.008  -0.000   0.000   0.000  -0.001   0.040   0.009  -0.030
 -0.000  -0.124   0.000   0.024   0.006  -0.019  -0.029  -0.008   0.024   0.000   0.000  -0.000   0.040   0.001   0.011   0.016
  0.000  -0.216   0.000   0.049   0.007  -0.029  -0.059  -0.007   0.035   0.002   0.000  -0.001   0.034   0.003   0.025   0.004
  0.000  -0.044   0.000   0.007   0.006  -0.008  -0.007  -0.009   0.010   0.000   0.000  -0.000   0.001  -0.044  -0.010   0.033
 -0.000   0.136  -0.000  -0.029  -0.008   0.024   0.035   0.010  -0.029  -0.001  -0.000   0.001  -0.043  -0.001  -0.012  -0.018
  0.000   0.006  -0.000  -0.001  -0.000   0.000   0.002   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   0.002   0.000  -0.001
 -0.000  -0.004   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000   0.002   0.000   0.000   0.001
  0.000   0.100  -0.001  -0.031  -0.001   0.040   0.034   0.001  -0.043  -0.001  -0.000   0.002  -0.003  -0.002  -0.004  -0.005
  0.000   0.024  -0.000  -0.003   0.040   0.001   0.003  -0.044  -0.001  -0.000   0.002   0.000  -0.002   0.007  -0.001  -0.002
  0.000   0.042  -0.000  -0.023   0.009   0.011   0.025  -0.010  -0.012  -0.001   0.000   0.000  -0.004  -0.001   0.006  -0.002
  0.000   0.051  -0.000  -0.004  -0.030   0.016   0.004   0.033  -0.018  -0.000  -0.001   0.001  -0.005  -0.002  -0.002   0.004
  0.000   0.038  -0.000  -0.039   0.008  -0.020   0.042  -0.009   0.022  -0.001   0.000  -0.001  -0.003  -0.001  -0.001  -0.002
  0.000  -0.005   0.000   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.011   0.001  -0.001   0.001
  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  -0.011   0.000   0.002
  0.000  -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  -0.010   0.001
  0.000  -0.003   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.010
  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  -0.001   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001   0.000   0.001   0.000   0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.002  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.002   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.002
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.003  -0.000
  0.000  -0.000   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.002  -0.001  -0.001
  0.000   0.001  -0.000  -0.001   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.002  -0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.002   0.000   0.002
 -0.000  -0.001  -0.000  -0.002  -0.000   0.001  -0.000   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   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0047
    FORNL :  cpu time      0.2752: real time      0.2758
    STRESS:  cpu time      2.8316: real time      2.8386
    FORCOR:  cpu time      0.4296: real time      0.4306
    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   961.25751   961.25751   961.25751
  Ewald   -1385.67166   130.66753 -2876.63652  1051.44166  -286.73156   810.21819
  Hartree 21735.53249 23140.69935 20451.38343  1002.96727  -302.64145   745.87610
  E(xc)   -4581.44946 -4581.57783 -4580.65477     0.30295    -0.18658     0.26098
  Local  -35700.02295-38623.18298-32931.51593 -2058.51689   594.24110 -1555.55455
  n-local   423.03529   426.90552   413.61587    -2.53248     9.89765     2.45746
  augment  3759.49123  3759.78294  3761.80182     1.22475    -0.71709     0.66023
  Kinetic 14788.53114 14786.06489 14801.29426     5.15261   -13.94414    -3.92022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.70360     0.61692     0.54567     0.03986    -0.08206    -0.00179
  in kB       0.47340     0.41508     0.36714     0.02682    -0.05521    -0.00121
  external pressure =        0.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.30
      direct lattice vectors                 reciprocal lattice vectors
    13.766747063  0.058903943  0.026690778     0.072460220  0.041925051 -0.000415031
    -6.836087289 11.815532526  0.054013781    -0.000360252  0.084428267 -0.000511817
     0.032343743  0.088669645 14.603994941    -0.000131098 -0.000388887  0.068477066

  length of vectors
    13.766898953 13.650707519 14.604299938     0.083715983  0.084430587  0.068478296


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.123E+04 -.729E+03 0.315E+03   -.123E+04 0.735E+03 -.313E+03   0.408E+01 -.642E+01 -.194E+01
   -.193E+03 0.160E+03 -.190E+03   0.197E+03 -.154E+03 0.192E+03   -.375E+01 -.590E+01 -.145E+01
   -.243E+03 0.148E+03 -.165E+03   0.248E+03 -.140E+03 0.167E+03   -.548E+01 -.795E+01 -.222E+01
   0.257E+03 -.175E+03 0.107E+03   -.262E+03 0.167E+03 -.109E+03   0.534E+01 0.825E+01 0.200E+01
   -.940E+02 -.178E+03 0.252E+03   0.919E+02 0.173E+03 -.254E+03   0.209E+01 0.481E+01 0.204E+01
   0.273E+03 -.159E+03 0.178E+03   -.276E+03 0.151E+03 -.177E+03   0.302E+01 0.775E+01 -.146E+01
   0.136E+03 0.188E+03 0.315E+03   -.139E+03 -.194E+03 -.313E+03   0.235E+01 0.618E+01 -.191E+01
   -.298E+03 0.927E+02 -.241E+03   0.301E+03 -.870E+02 0.239E+03   -.281E+01 -.572E+01 0.247E+01
   -.243E+03 0.161E+03 -.241E+03   0.246E+03 -.153E+03 0.240E+03   -.299E+01 -.788E+01 0.140E+01
   -.187E+03 -.125E+03 0.140E+03   0.186E+03 0.123E+03 -.138E+03   0.664E+00 0.135E+01 -.109E+01
   0.286E+03 -.354E+02 0.163E+03   -.286E+03 0.351E+02 -.162E+03   -.379E+00 0.267E+00 -.104E+01
   -.754E+02 0.183E+03 0.167E+03   0.716E+02 -.186E+03 -.171E+03   0.381E+01 0.349E+01 0.383E+01
   -.290E+03 0.394E+02 -.132E+03   0.290E+03 -.393E+02 0.130E+03   0.533E+00 -.719E-01 0.125E+01
   0.796E+02 -.117E+03 -.848E+02   -.761E+02 0.119E+03 0.875E+02   -.350E+01 -.213E+01 -.274E+01
   0.182E+03 0.905E+02 -.794E+02   -.181E+03 -.891E+02 0.785E+02   -.718E+00 -.132E+01 0.884E+00
   -.398E+02 0.287E+03 0.124E+03   0.338E+02 -.285E+03 -.127E+03   0.590E+01 -.219E+01 0.311E+01
   -.232E+03 -.208E+03 0.118E+03   0.235E+03 0.205E+03 -.110E+03   -.371E+01 0.316E+01 -.816E+01
   -.218E+03 -.143E+03 0.275E+03   0.221E+03 0.143E+03 -.268E+03   -.258E+01 0.566E+00 -.769E+01
   -.547E+01 0.349E+03 0.246E+03   0.414E+01 -.342E+03 -.248E+03   0.132E+01 -.731E+01 0.132E+01
   -.196E+01 -.342E+03 -.229E+03   0.407E+01 0.333E+03 0.231E+03   -.212E+01 0.827E+01 -.163E+01
   0.238E+03 0.148E+03 -.275E+03   -.241E+03 -.147E+03 0.267E+03   0.280E+01 -.662E+00 0.809E+01
   0.527E+02 -.277E+03 -.194E+03   -.468E+02 0.275E+03 0.197E+03   -.596E+01 0.195E+01 -.357E+01
   0.160E+03 0.300E+03 -.347E+03   -.162E+03 -.296E+03 0.341E+03   0.225E+01 -.387E+01 0.648E+01
   -.541E+01 -.926E+02 -.656E+02   0.536E+01 0.931E+02 0.658E+02   0.249E-01 -.535E+00 -.177E+00
   -.124E+02 -.130E+03 -.120E+03   0.127E+02 0.128E+03 0.124E+03   -.278E+00 0.160E+01 -.450E+01
   0.148E+03 0.376E+02 -.101E+03   -.151E+03 -.381E+02 0.988E+02   0.354E+01 0.541E+00 0.270E+01
   0.134E+03 0.345E+02 -.784E+02   -.136E+03 -.327E+02 0.747E+02   0.236E+01 -.187E+01 0.389E+01
   0.679E+02 -.306E+02 -.346E+02   -.664E+02 0.327E+02 0.315E+02   -.161E+01 -.221E+01 0.319E+01
   -.701E+02 -.138E+03 -.154E+03   0.714E+02 0.137E+03 0.158E+03   -.127E+01 0.447E+00 -.482E+01
   -.948E+02 0.754E+02 -.653E+02   0.942E+02 -.751E+02 0.651E+02   0.588E+00 -.386E+00 0.276E+00
   0.222E+02 0.153E+03 0.500E+02   -.235E+02 -.153E+03 -.542E+02   0.136E+01 -.905E+00 0.440E+01
   -.132E+03 -.402E+02 0.437E+02   0.134E+03 0.383E+02 -.399E+02   -.248E+01 0.194E+01 -.397E+01
   0.133E+02 0.116E+03 0.123E+03   -.134E+02 -.114E+03 -.127E+03   0.171E+00 -.143E+01 0.466E+01
   0.166E+02 0.104E+03 0.874E+02   -.168E+02 -.104E+03 -.875E+02   0.124E+00 0.524E+00 0.116E+00
   -.155E+03 -.407E+02 0.110E+03   0.158E+03 0.411E+02 -.108E+03   -.348E+01 -.496E+00 -.265E+01
   0.920E+02 -.742E+02 0.875E+02   -.916E+02 0.738E+02 -.873E+02   -.398E+00 0.367E+00 -.265E+00
   -.106E+03 0.136E+02 0.708E+02   0.105E+03 -.155E+02 -.682E+02   0.173E+01 0.197E+01 -.270E+01
   -.157E+03 0.117E+02 -.205E+03   0.160E+03 -.367E+02 0.219E+03   -.317E+01 0.251E+02 -.142E+02
   -.129E+03 0.247E+01 -.285E+03   0.130E+03 -.312E+02 0.301E+03   -.115E+01 0.289E+02 -.154E+02
   0.186E+03 -.135E+03 -.320E+03   -.178E+03 0.148E+03 0.346E+03   -.746E+01 -.124E+02 -.256E+02
   -.228E+03 -.209E+02 0.214E+03   0.249E+03 0.221E+02 -.221E+03   -.208E+02 -.121E+01 0.748E+01
   0.158E+03 -.616E+01 0.156E+03   -.161E+03 0.337E+02 -.169E+03   0.358E+01 -.277E+02 0.131E+02
   0.158E+03 -.142E+03 -.268E+03   -.147E+03 0.157E+03 0.289E+03   -.104E+02 -.151E+02 -.204E+02
   -.784E+02 -.135E+03 0.152E+03   0.105E+03 0.124E+03 -.155E+03   -.264E+02 0.107E+02 0.244E+01
   0.223E+02 -.218E+03 -.240E+03   -.130E+01 0.237E+03 0.259E+03   -.210E+02 -.189E+02 -.186E+02
   0.161E+03 -.136E+02 0.230E+03   -.165E+03 0.381E+02 -.245E+03   0.333E+01 -.246E+02 0.150E+02
   0.129E+03 -.854E+01 0.299E+03   -.131E+03 0.373E+02 -.315E+03   0.125E+01 -.289E+02 0.160E+02
   -.208E+03 0.410E+02 -.336E+03   0.212E+03 -.681E+02 0.352E+03   -.410E+01 0.272E+02 -.159E+02
   -.261E+03 0.536E+02 0.196E+03   0.282E+03 -.507E+02 -.198E+03   -.212E+02 -.285E+01 0.205E+01
   0.209E+03 -.240E+02 -.188E+03   -.228E+03 0.216E+02 0.191E+03   0.189E+02 0.244E+01 -.279E+01
   -.149E+03 0.128E+03 0.226E+03   0.138E+03 -.144E+03 -.246E+03   0.102E+02 0.155E+02 0.201E+02
   0.246E+03 0.254E+02 -.269E+03   -.267E+03 -.266E+02 0.277E+03   0.210E+02 0.122E+01 -.850E+01
   -.452E+02 0.203E+03 0.267E+03   0.243E+02 -.219E+03 -.288E+03   0.210E+02 0.160E+02 0.206E+02
   0.834E+02 0.153E+03 -.120E+03   -.111E+03 -.144E+03 0.121E+03   0.280E+02 -.929E+01 -.172E+01
   -.231E+03 0.144E+03 0.349E+03   0.223E+03 -.158E+03 -.374E+03   0.782E+01 0.147E+02 0.249E+02
   -.171E+03 -.271E+03 0.944E+02   0.164E+03 0.302E+03 -.867E+02   0.702E+01 -.303E+02 -.775E+01
   -.168E+03 -.307E+03 0.485E+02   0.160E+03 0.339E+03 -.427E+02   0.787E+01 -.325E+02 -.579E+01
   0.407E+03 -.535E+02 -.750E+01   -.434E+03 0.391E+02 0.208E+02   0.275E+02 0.145E+02 -.133E+02
   -.211E+03 0.317E+03 -.164E+03   0.223E+03 -.330E+03 0.175E+03   -.127E+02 0.125E+02 -.115E+02
   -.180E+03 -.350E+03 0.360E+02   0.167E+03 0.382E+03 -.361E+02   0.135E+02 -.312E+02 0.161E+00
   0.386E+03 -.195E+03 0.266E+01   -.413E+03 0.193E+03 0.116E+02   0.271E+02 0.182E+01 -.143E+02
   -.211E+03 0.243E+03 -.138E+03   0.221E+03 -.254E+03 0.149E+03   -.986E+01 0.108E+02 -.109E+02
   0.239E+03 -.293E+03 0.748E+02   -.266E+03 0.293E+03 -.604E+02   0.270E+02 0.869E-01 -.144E+02
   -.583E+02 0.285E+03 0.461E+02   0.790E+02 -.289E+03 -.313E+02   -.208E+02 0.401E+01 -.149E+02
   0.218E+03 -.315E+03 0.139E+03   -.231E+03 0.328E+03 -.151E+03   0.124E+02 -.126E+02 0.122E+02
   -.392E+03 0.208E+03 -.355E+02   0.422E+03 -.205E+03 0.243E+02   -.304E+02 -.293E+01 0.112E+02
   0.201E+03 -.102E+03 0.203E+03   -.211E+03 0.110E+03 -.213E+03   0.101E+02 -.834E+01 0.986E+01
   0.663E+02 -.300E+03 -.188E+02   -.875E+02 0.307E+03 0.310E+01   0.213E+02 -.680E+01 0.158E+02
   -.385E+03 0.509E+02 0.185E+02   0.410E+03 -.358E+02 -.315E+02   -.253E+02 -.151E+02 0.130E+02
   -.380E+03 0.188E+03 -.246E+02   0.407E+03 -.187E+03 0.886E+01   -.268E+02 -.379E+00 0.157E+02
   0.138E+03 0.363E+03 -.165E+03   -.126E+03 -.394E+03 0.164E+03   -.122E+02 0.310E+02 0.113E+01
   0.192E+03 0.284E+03 -.770E+02   -.185E+03 -.315E+03 0.690E+02   -.676E+01 0.304E+02 0.795E+01
   0.168E+03 0.276E+03 -.357E+02   -.160E+03 -.309E+03 0.305E+02   -.807E+01 0.329E+02 0.521E+01
   0.880E+02 -.106E+03 -.305E+03   -.669E+02 0.111E+03 0.328E+03   -.212E+02 -.586E+01 -.239E+02
   0.509E+02 -.243E+03 -.335E+03   -.276E+02 0.255E+03 0.355E+03   -.234E+02 -.120E+02 -.198E+02
   0.102E+03 0.107E+03 -.319E+03   -.114E+03 -.864E+02 0.337E+03   0.116E+02 -.208E+02 -.183E+02
   -.276E+02 0.274E+03 0.284E+03   0.362E+01 -.288E+03 -.308E+03   0.240E+02 0.137E+02 0.239E+02
   -.110E+03 -.141E+03 0.214E+03   0.125E+03 0.119E+03 -.228E+03   -.146E+02 0.222E+02 0.145E+02
   0.105E+03 0.144E+03 -.285E+03   -.119E+03 -.122E+03 0.300E+03   0.148E+02 -.214E+02 -.145E+02
   -.698E+02 0.137E+03 0.330E+03   0.478E+02 -.143E+03 -.352E+03   0.221E+02 0.571E+01 0.229E+02
   0.115E+03 0.870E+02 -.187E+03   -.136E+03 -.730E+02 0.199E+03   0.212E+02 -.141E+02 -.118E+02
   -.134E+03 -.115E+03 0.230E+03   0.153E+03 0.999E+02 -.242E+03   -.196E+02 0.150E+02 0.123E+02
   -.109E+03 -.112E+03 0.337E+03   0.122E+03 0.923E+02 -.356E+03   -.132E+02 0.197E+02 0.197E+02
   0.216E+02 -.262E+03 -.362E+03   0.284E+01 0.277E+03 0.386E+03   -.245E+02 -.147E+02 -.234E+02
   -.477E+02 0.240E+03 0.351E+03   0.248E+02 -.253E+03 -.372E+03   0.230E+02 0.131E+02 0.206E+02
   0.236E+03 -.967E+02 0.374E+03   -.248E+03 0.941E+02 -.396E+03   0.121E+02 0.256E+01 0.219E+02
   -.197E+03 0.745E+02 -.367E+03   0.207E+03 -.726E+02 0.386E+03   -.994E+01 -.182E+01 -.191E+02
   0.445E+02 0.215E+01 0.505E+03   -.553E+02 -.248E+01 -.527E+03   0.109E+02 0.329E+00 0.227E+02
   0.180E+03 -.168E+02 0.301E+03   -.175E+03 0.367E+02 -.322E+03   -.486E+01 -.200E+02 0.218E+02
   -.200E+03 0.316E+02 -.287E+03   0.198E+03 -.526E+02 0.310E+03   0.201E+01 0.210E+02 -.226E+02
   -.230E+03 0.927E+02 -.407E+03   0.242E+03 -.906E+02 0.429E+03   -.125E+02 -.211E+01 -.221E+02
   0.138E+03 -.242E+03 -.689E+02   -.142E+03 0.257E+03 0.485E+02   0.378E+01 -.144E+02 0.205E+02
   0.144E+03 -.302E+03 -.217E+03   -.150E+03 0.319E+03 0.210E+03   0.674E+01 -.170E+02 0.759E+01
   0.144E+03 0.276E+03 -.815E+02   -.144E+03 -.292E+03 0.555E+02   0.208E+00 0.161E+02 0.261E+02
   -.490E+03 0.357E+02 0.505E+02   0.512E+03 -.405E+02 -.580E+02   -.222E+02 0.474E+01 0.749E+01
   0.182E+03 0.342E+03 -.149E+02   -.188E+03 -.367E+03 -.953E+01   0.608E+01 0.242E+02 0.245E+02
   0.830E+02 0.270E+03 0.123E+02   -.848E+02 -.295E+03 -.345E+02   0.180E+01 0.246E+02 0.223E+02
   -.372E+03 0.609E+02 -.685E+02   0.397E+03 -.673E+02 0.499E+02   -.249E+02 0.637E+01 0.187E+02
   -.403E+03 0.492E+02 0.103E+03   0.420E+03 -.529E+02 -.110E+03   -.171E+02 0.367E+01 0.725E+01
   -.485E+02 -.282E+03 -.235E+03   0.492E+02 0.294E+03 0.228E+03   -.660E+00 -.117E+02 0.761E+01
   0.429E+03 -.497E+02 -.119E+03   -.447E+03 0.538E+02 0.126E+03   0.180E+02 -.410E+01 -.728E+01
   -.894E+02 0.315E+03 0.162E+03   0.897E+02 -.332E+03 -.154E+03   -.282E+00 0.170E+02 -.824E+01
   0.397E+03 0.120E+03 -.144E+03   -.416E+03 -.114E+03 0.152E+03   0.197E+02 -.571E+01 -.762E+01
   0.373E+03 -.739E+02 0.104E+03   -.398E+03 0.806E+02 -.855E+02   0.252E+02 -.666E+01 -.185E+02
   -.140E+03 0.249E+03 0.982E+02   0.145E+03 -.263E+03 -.778E+02   -.516E+01 0.142E+02 -.205E+02
   -.136E+03 0.274E+03 0.202E+03   0.142E+03 -.290E+03 -.195E+03   -.622E+01 0.160E+02 -.764E+01
   -.177E+03 -.344E+03 -.767E+01   0.183E+03 0.369E+03 0.315E+02   -.577E+01 -.250E+02 -.239E+02
   -.105E+03 -.258E+03 0.580E+02   0.107E+03 0.281E+03 -.353E+02   -.155E+01 -.229E+02 -.227E+02
   -.155E+03 -.271E+03 0.674E+02   0.156E+03 0.286E+03 -.414E+02   -.949E+00 -.151E+02 -.261E+02
 -----------------------------------------------------------------------------------------------
   0.382E+01 0.215E+01 0.152E+00   -.568E-13 0.796E-12 -.126E-11   -.411E+01 -.214E+01 0.297E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.39501      6.69372      3.97269        -0.097835     -0.102925      0.151340
      1.53628      5.25993     11.34467        -0.010545      0.030203     -0.001587
      8.45678      1.28901      6.42603         0.019207      0.043459     -0.015216
     -1.48701     10.66520      8.25158        -0.029399     -0.020721      0.005095
      5.43513      6.71070      3.37795        -0.040895     -0.052486     -0.023938
     -3.01933      8.00974      8.13830        -0.005838      0.015576     -0.020642
      3.83437      4.09749      3.37101         0.036952      0.067934      0.013862
      3.18907      7.88358     11.32534         0.006860     -0.017843     -0.014922
      9.97480      3.94421      6.56227        -0.009471     -0.023833      0.021792
     -3.66755     11.88109     13.12702        -0.000140      0.002331     -0.008430
     -1.51566      2.77227     13.03521        -0.009738      0.006450      0.011571
      5.38528      9.18474     13.21639         0.001405     -0.011204      0.024710
     -5.25503      9.17698      1.63645        -0.033271      0.000479     -0.001025
      1.57421      2.77048      1.52397        -0.012031     -0.030196     -0.026305
     10.63441      0.08788      1.55151        -0.031207      0.015542     -0.006043
     -1.51304      5.27848      8.18318        -0.005282     -0.019885      0.001198
      3.15633      7.85993      8.25084        -0.006321      0.022204     -0.009171
     10.01262      3.92242      3.39543        -0.001498      0.000662     -0.036611
      5.34992      1.37120      3.38414        -0.005648     -0.023486      0.010651
      1.65434     10.64292     11.28128        -0.004147      0.006338     -0.019588
     -3.04632      8.04860     11.29079         0.005131      0.008030      0.016925
      8.48086      6.66947      6.51254        -0.003549      0.011047      0.036425
      3.82012      4.11223      6.48533        -0.021075     -0.064283     -0.015478
     -1.49834      2.70072      1.61816        -0.023625      0.024000      0.003011
     -1.43883     10.74416     11.37358        -0.011939     -0.003027      0.017885
     -1.48327      5.31606     11.39079        -0.004701     -0.005308     -0.008341
      5.39201      1.32205      6.48400        -0.021404      0.016891     -0.025520
      5.44998      9.20843      1.72101         0.007956      0.010322     -0.002238
      5.43326      6.76373      6.53154         0.007805      0.015527      0.008631
     -3.69374     11.83399      1.59153         0.005164      0.011187      0.005918
      1.53684      5.16989      8.21903         0.003860      0.015793     -0.019705
      1.57682     10.63827      8.18777         0.036154     -0.048823      0.001424
      8.41551      1.23127      3.29694         0.010502      0.027927     -0.009235
      8.47491      9.26819     13.08217         0.007941      0.014989     -0.012112
      8.44833      6.64161      3.30025        -0.004386     -0.037955     -0.006945
     10.67072      0.15507     13.09038         0.008299      0.011780      0.024647
      1.55214      2.79491     12.99798        -0.002295     -0.015845      0.008281
     11.78911      1.32779      1.92395         0.007703     -0.004411      0.024540
     -1.89452      9.33748     11.68810         0.001018      0.000044      0.006514
      0.00982      5.50667     11.86438         0.015619      0.002729      0.005946
     -1.83256      6.94405      7.96020         0.013807      0.018219      0.002096
      1.97341      6.60129      7.95095         0.004722      0.013004     -0.015623
      6.89016      1.56031      6.83397         0.000220      0.007336      0.025823
      4.89284     10.87112     13.13314         0.004202      0.004262      0.020238
      6.86136      9.61912      2.11576         0.028571     -0.015555      0.030416
     -4.81502     10.63850     12.74975        -0.006330     -0.000068     -0.028726
      8.86585      2.63834      2.97634         0.000571     -0.011843     -0.016468
      5.00596      5.34054      6.86417         0.018130      0.001696      0.013818
      5.04144      3.03856      3.34190         0.009848      0.007839      0.029590
      2.02096      8.99397     11.36403        -0.012749      0.003507     -0.019020
      0.07777     10.39412      7.84863         0.000558     -0.002664     -0.031833
      8.78581      5.00321      6.76609        -0.007408     -0.000015     -0.013111
      0.13742      2.45269     12.55190        -0.000698      0.002932     -0.025159
      2.03861      1.07190      1.55442        -0.023232      0.009955     -0.012329
      6.95230      6.41061      2.85362        -0.013197      0.017212     -0.018720
     11.39624      3.77051      2.36330         0.010174     -0.003872     -0.000947
     -2.30779     11.78905     12.04355         0.004448      0.004969     -0.006550
     -2.07860      4.18049     12.20473        -0.005003      0.003284      0.003118
     11.21612      4.18558      7.52210         0.003801      0.011939     -0.004211
      4.43179      7.77562      7.05475        -0.020471      0.006175     -0.007933
      4.89151      0.24229      7.46905        -0.011939      0.002273      0.007158
      4.34416      8.15216     12.38436        -0.002467      0.002809      0.003157
      4.95670      8.11407      2.70962        -0.030232     -0.010281      0.032569
      4.29213      0.38949      2.45382        -0.016232      0.009956     -0.005919
     -4.24582      7.76679      7.16081         0.005468     -0.010973     -0.008358
      2.10393      3.91474     12.07104         0.025114     -0.008779     -0.008420
      2.65349      3.75680      2.36609         0.014142     -0.009669      0.002263
      2.68058     11.67212     12.20523         0.013945     -0.002833     -0.000911
      9.00037      7.80502      2.49941         0.032790      0.015725     -0.014361
      2.07323     11.69665      7.17610         0.013326     -0.001664     -0.018691
      2.52805      4.16789      7.65069         0.011086     -0.005360     -0.006945
     -4.42813      8.19365     12.33073        -0.007590      0.001405      0.007783
      9.28603      0.18292      2.64116         0.014264     -0.018637      0.008807
     -0.06384      2.84180      2.09872         0.003664      0.004580      0.028660
      0.00340     10.96515     11.75976         0.006422      0.002037      0.016468
     -2.20279      6.59336     11.73796         0.007178     -0.000279     -0.003149
      0.15141      4.91392      7.69551         0.005941     -0.000795     -0.018869
      2.33279      9.37823      7.91838         0.006959     -0.008909     -0.002509
      4.62935      2.57557      6.77561        -0.016315      0.027438     -0.018438
      7.03014      9.12774     12.63796         0.004945     -0.001226     -0.006697
      4.49618     10.35970      1.91189         0.003939      0.000985     -0.002642
      2.46735      1.61505     12.78060         0.008531      0.005641      0.002661
      9.19833      5.38991      2.92196        -0.002017     -0.012624      0.014610
      6.82334      7.04484      7.02993         0.018713     -0.000889      0.007421
      6.97874      1.00435      2.89347         0.014108     -0.002858     -0.026606
     -2.38479      9.49845      7.73361         0.001867     -0.000212     -0.006359
      2.47112      6.45764     11.74015         0.008559      0.007556     -0.001582
      4.46541      5.55469      2.89010         0.020918      0.003568      0.010879
     11.30072      1.46200     12.62542         0.006268     -0.008802     -0.011302
     -4.25718     10.50716      2.08415         0.007630     -0.007573      0.028961
      9.35604      2.44728      6.96196         0.005266      0.012981      0.005175
     -1.58750      2.98362      0.12181         0.005911     -0.007610     -0.020540
     -1.57142     11.00322      9.83132         0.010235     -0.001929     -0.001642
     -1.47490      4.97230      9.93005         0.010652     -0.001335      0.007804
      3.76057      7.74249      9.83026         0.011758     -0.009238     -0.014273
      5.25978      0.80751      5.07360         0.028233     -0.015095      0.004457
      5.39875      8.64206      0.31910         0.010919     -0.025817     -0.014672
     -3.15024     11.67295      0.16562         0.008313     -0.023836     -0.001116
     10.42059      3.83218      5.02657         0.009094     -0.015258     -0.002745
      5.45227      6.93483      4.97475         0.008302     -0.019850     -0.026748
     -3.48599      8.13940      9.66663        -0.006381      0.010485     -0.004215
      1.53195      4.91587      9.76361        -0.002629      0.000964     -0.003311
      3.28749      4.29722      4.87566        -0.016081      0.040382     -0.006560
     10.11639      0.31578     14.51354        -0.003264      0.016232      0.009175
      8.60124      9.00447     14.58039         0.008394      0.022379     -0.001781
      8.53385      0.98441      4.84009        -0.018187      0.017176     -0.001087
      1.71263     11.18916      9.58378        -0.009384      0.023208      0.019275
      1.58650      3.30910     14.42074        -0.004395      0.016532      0.011225
      8.45390      6.96029      4.76682        -0.021037      0.010491     -0.009843
 -----------------------------------------------------------------------------------
    total drift:                               -0.291290      0.007356      0.448843


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.67746042 eV

  energy  without entropy=    -1008.67746042  energy(sigma->0) =    -1008.67746042
 
 d Force = 0.5521974E-06[ 0.580E-06, 0.525E-06]  d Energy = 0.2498430E-04-0.244E-04
 d Force =-0.1801301E-03[-0.180E-03,-0.180E-03]  d Ewald  =-0.1297762E-03-0.504E-04


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


    POTLOK:  cpu time      2.3543: real time      2.3599


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


 stress matrix after NEB project (eV)
      0.70360      0.04230     -0.00179
      0.03986      0.61692     -0.08377
     -0.00116     -0.08206      0.54567
  FORCES: max atom, RMS     0.207531    0.034220
  FORCE total and by dimension    0.357272    0.151340
  Stress total and by dimension    1.091119    0.703602


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


    WAVPRE:  cpu time      0.0205: real time      0.0208
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45226.33 KBytes
  max/ min on nodes  :       1618.12        997.84

    ORTHCH:  cpu time      0.1772: real time      0.1777
    POTLOK:  cpu time      2.3196: real time      2.3252
    EDDIAG:  cpu time      0.5240: real time      0.5254
     LOOP+:  cpu time     91.1219: real time     91.3574


--------------------------------------- Ionic step       11  -------------------------------------------




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


    TRIAL :  cpu time      1.8923: real time      1.8970
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8998: real time      1.9045

 eigenvalue-minimisations  :  1550
 total energy-change (2. order) :-0.2924807E-04  (-0.2463874E-04)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3830407 magnetization       0.0525806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751394
  Ewald energy   TEWEN  =     -4131.30383600
  -Hartree energ DENC   =    -65327.61536626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86609863
  PAW double counting   =     84533.45315583   -91967.19447623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.41742100
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67748949 eV

  energy without entropy =    -1008.67748949  energy(sigma->0) =    -1008.67748949


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




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


    TRIAL :  cpu time      1.8408: real time      1.8454
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8418: real time      1.8468

 eigenvalue-minimisations  :  1490
 total energy-change (2. order) :-0.7066992E-06  (-0.7064109E-06)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3830407 magnetization       0.0525806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751394
  Ewald energy   TEWEN  =     -4131.30383600
  -Hartree energ DENC   =    -65327.61536626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86609863
  PAW double counting   =     84533.45315583   -91967.19447623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.41742170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67749019 eV

  energy without entropy =    -1008.67749019  energy(sigma->0) =    -1008.67749019


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




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


    TRIAL :  cpu time      1.7132: real time      1.7175
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7141: real time      1.7188

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.1068984E-06  (-0.1073312E-06)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3830407 magnetization       0.0525806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751394
  Ewald energy   TEWEN  =     -4131.30383600
  -Hartree energ DENC   =    -65327.61536626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86609863
  PAW double counting   =     84533.45315583   -91967.19447623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.41742181
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67749030 eV

  energy without entropy =    -1008.67749030  energy(sigma->0) =    -1008.67749030


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




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


    TRIAL :  cpu time      1.6508: real time      1.6550
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6517: real time      1.6563

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.7048948E-07  (-0.7099500E-07)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3830407 magnetization       0.0525806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751394
  Ewald energy   TEWEN  =     -4131.30383600
  -Hartree energ DENC   =    -65327.61536626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86609863
  PAW double counting   =     84533.45315583   -91967.19447623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.41742188
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67749037 eV

  energy without entropy =    -1008.67749037  energy(sigma->0) =    -1008.67749037


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




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


    TRIAL :  cpu time      1.5816: real time      1.5855
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1897: real time      0.1901
    --------------------------------------------
      LOOP:  cpu time      1.7724: real time      1.7771

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.5419133E-07  (-0.5326586E-07)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3805809 magnetization       0.0526008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751394
  Ewald energy   TEWEN  =     -4131.30383600
  -Hartree energ DENC   =    -65327.61536626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86609863
  PAW double counting   =     84533.45315583   -91967.19447623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.41742193
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67749043 eV

  energy without entropy =    -1008.67749043  energy(sigma->0) =    -1008.67749043


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4918: real time      0.4930
    SETDIJ:  cpu time      1.7797: real time      1.7840
    TRIAL :  cpu time      1.8916: real time      1.8965
    CORREC:  cpu time      3.3407: real time      3.3494
    CHARGE:  cpu time      0.1533: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.6580: real time      7.6778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9219369E-04  (-0.2742403E-04)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3819220 magnetization       0.0525589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751394
  Ewald energy   TEWEN  =     -4131.30383600
  -Hartree energ DENC   =    -65326.81225027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.83697676
  PAW double counting   =     84532.60700162   -91966.23890760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.30073829
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67739823 eV

  energy without entropy =    -1008.67739823  energy(sigma->0) =    -1008.67739823


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4734: real time      0.4746
    SETDIJ:  cpu time      1.8509: real time      1.8554
    TRIAL :  cpu time      2.0171: real time      2.0224
    CORREC:  cpu time      2.7687: real time      2.7754
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.2627: real time      7.2810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2221257E-04  ( 0.3240921E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3823257 magnetization       0.0525111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751394
  Ewald energy   TEWEN  =     -4131.30383600
  -Hartree energ DENC   =    -65327.06902435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.84693667
  PAW double counting   =     84532.91240303   -91966.67118558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.92706977
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67742045 eV

  energy without entropy =    -1008.67742045  energy(sigma->0) =    -1008.67742045


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4678: real time      0.4690
    SETDIJ:  cpu time      1.8139: real time      1.8183
    TRIAL :  cpu time      1.8729: real time      1.8779
    CORREC:  cpu time      3.2162: real time      3.2242
    CHARGE:  cpu time      0.1552: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      7.5272: real time      7.5465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1134988E-04  (-0.1807504E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3819434 magnetization       0.0525459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751394
  Ewald energy   TEWEN  =     -4131.30383600
  -Hartree energ DENC   =    -65327.16192368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85025034
  PAW double counting   =     84533.02374851   -91966.80576949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.81425703
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67743180 eV

  energy without entropy =    -1008.67743180  energy(sigma->0) =    -1008.67743180


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4740: real time      0.4752
    SETDIJ:  cpu time      1.8239: real time      1.8283
    TRIAL :  cpu time      1.9560: real time      1.9611
    CORREC:  cpu time      2.7133: real time      2.7198
    EDDIAG:  cpu time      0.5517: real time      0.5531
    CHARGE:  cpu time      0.1552: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.6750: real time      7.6942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3725727E-05  ( 0.2222543E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3820804 magnetization       0.0526104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751394
  Ewald energy   TEWEN  =     -4131.30383600
  -Hartree energ DENC   =    -65327.09775265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.84772554
  PAW double counting   =     84532.94715789   -91966.69047300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.91461285
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67743552 eV

  energy without entropy =    -1008.67743552  energy(sigma->0) =    -1008.67743552


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


  average scaling for gradient   0.7337


 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 -85.8328       2 -53.8245       3 -54.2195       4 -54.2047       5 -53.9702
       6 -51.6963       7 -52.2372       8 -51.9572       9 -51.7202      10-106.0146
      11-105.8691      12-105.4429      13-105.8809      14-105.5164      15-105.9895
      16-104.7649      17-105.6387      18-105.3663      19-105.7438      20-105.6786
      21-105.3636      22-104.7681      23-105.7782      24 -84.9124      25 -85.5243
      26 -85.2146      27 -86.1109      28 -85.4372      29 -85.2400      30 -85.0573
      31 -85.2365      32 -86.0651      33 -85.5347      34 -84.8910      35 -85.2214
      36 -85.0343      37 -85.4245      38-125.3184      39-125.5259      40-126.2435
      41-123.5166      42-125.3995      43-126.8913      44-125.2673      45-125.5753
      46-125.3020      47-125.5433      48-125.4231      49-124.1928      50-123.9627
      51-126.8634      52-123.5341      53-125.5685      54-125.2768      55-126.2355
      56-125.0699      57-125.5976      58-125.3661      59-123.4557      60-125.3284
      61-126.7885      62-123.8128      63-126.3310      64-125.3898      65-123.4355
      66-126.2541      67-124.0622      68-125.3356      69-125.3901      70-126.7724
      71-125.3900      72-125.0549      73-125.6034      74-125.1091      75-125.5450
      76-125.3403      77-125.0508      78-125.9221      79-125.9909      80-125.0571
      81-125.6411      82-125.6443      83-125.3265      84-125.0386      85-125.5794
      86-125.0960      87-125.0337      88-125.3563      89-125.2856      90-125.3195
      91-125.1211      92-125.2960      93-126.6198      94-125.1730      95-123.8160
      96-125.9642      97-125.4597      98-125.3576      99-123.7172     100-126.3538
     101-123.6790     102-126.2854     103-124.2216     104-125.3309     105-125.2743
     106-126.6425     107-125.9291     108-125.4578     109-125.1907
 
 
 
 E-fermi :   1.1480     XC(G=0):  -6.4969     alpha+bet : -5.9056

 Fermi energy:         1.1480278084

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1675      1.00000
      2    -140.1521      1.00000
      3    -139.9201      1.00000
      4    -139.7724      1.00000
      5    -138.1743      1.00000
      6    -137.8934      1.00000
      7    -137.6547      1.00000
      8    -137.6291      1.00000
      9    -113.1418      1.00000
     10    -106.8381      1.00000
     11    -106.8138      1.00000
     12    -106.7041      1.00000
     13    -106.6929      1.00000
     14    -106.6033      1.00000
     15    -106.5679      1.00000
     16    -106.5021      1.00000
     17    -106.4621      1.00000
     18    -106.3395      1.00000
     19    -106.2653      1.00000
     20    -106.1888      1.00000
     21    -106.1864      1.00000
     22    -105.5922      1.00000
     23    -105.5880      1.00000
     24     -94.4171      1.00000
     25     -94.4017      1.00000
     26     -94.3994      1.00000
     27     -94.3847      1.00000
     28     -94.3353      1.00000
     29     -94.3201      1.00000
     30     -94.1614      1.00000
     31     -94.1509      1.00000
     32     -94.1035      1.00000
     33     -94.0123      1.00000
     34     -94.0018      1.00000
     35     -93.9520      1.00000
     36     -92.4213      1.00000
     37     -92.3788      1.00000
     38     -92.3665      1.00000
     39     -92.1399      1.00000
     40     -92.1000      1.00000
     41     -92.0852      1.00000
     42     -91.9133      1.00000
     43     -91.8891      1.00000
     44     -91.8520      1.00000
     45     -91.8412      1.00000
     46     -91.8269      1.00000
     47     -91.8166      1.00000
     48     -69.0670      1.00000
     49     -69.0564      1.00000
     50     -69.0260      1.00000
     51     -66.5782      1.00000
     52     -66.5663      1.00000
     53     -66.5576      1.00000
     54     -66.5528      1.00000
     55     -66.5417      1.00000
     56     -66.5337      1.00000
     57     -66.4464      1.00000
     58     -66.4353      1.00000
     59     -66.4345      1.00000
     60     -66.4240      1.00000
     61     -66.4178      1.00000
     62     -66.4066      1.00000
     63     -66.3552      1.00000
     64     -66.3381      1.00000
     65     -66.3224      1.00000
     66     -66.3009      1.00000
     67     -66.2976      1.00000
     68     -66.2685      1.00000
     69     -66.2586      1.00000
     70     -66.2320      1.00000
     71     -66.2147      1.00000
     72     -66.2022      1.00000
     73     -66.2013      1.00000
     74     -66.1559      1.00000
     75     -66.0963      1.00000
     76     -66.0761      1.00000
     77     -66.0330      1.00000
     78     -66.0210      1.00000
     79     -66.0049      1.00000
     80     -65.9584      1.00000
     81     -65.9443      1.00000
     82     -65.9422      1.00000
     83     -65.9233      1.00000
     84     -65.9197      1.00000
     85     -65.8859      1.00000
     86     -65.8838      1.00000
     87     -65.3617      1.00000
     88     -65.3593      1.00000
     89     -65.3248      1.00000
     90     -65.3179      1.00000
     91     -65.2742      1.00000
     92     -65.2714      1.00000
     93     -25.6835      1.00000
     94     -25.3716      1.00000
     95     -24.9721      1.00000
     96     -24.9568      1.00000
     97     -24.9413      1.00000
     98     -24.8895      1.00000
     99     -24.6695      1.00000
    100     -24.6435      1.00000
    101     -24.5350      1.00000
    102     -24.5057      1.00000
    103     -24.3457      1.00000
    104     -24.3094      1.00000
    105     -24.2012      1.00000
    106     -24.1688      1.00000
    107     -23.9343      1.00000
    108     -23.3512      1.00000
    109     -23.3227      1.00000
    110     -23.1738      1.00000
    111     -23.1256      1.00000
    112     -22.9485      1.00000
    113     -22.8928      1.00000
    114     -22.8553      1.00000
    115     -22.6859      1.00000
    116     -22.6475      1.00000
    117     -22.5934      1.00000
    118     -22.5580      1.00000
    119     -22.4925      1.00000
    120     -22.4656      1.00000
    121     -22.3794      1.00000
    122     -22.3335      1.00000
    123     -22.2627      1.00000
    124     -22.2496      1.00000
    125     -22.2451      1.00000
    126     -22.2141      1.00000
    127     -22.1938      1.00000
    128     -22.1710      1.00000
    129     -22.1468      1.00000
    130     -22.0544      1.00000
    131     -22.0287      1.00000
    132     -21.9992      1.00000
    133     -21.9817      1.00000
    134     -21.9813      1.00000
    135     -21.9760      1.00000
    136     -21.9531      1.00000
    137     -21.9404      1.00000
    138     -21.9160      1.00000
    139     -21.9078      1.00000
    140     -21.8890      1.00000
    141     -21.8839      1.00000
    142     -21.8633      1.00000
    143     -21.8404      1.00000
    144     -21.8098      1.00000
    145     -21.8006      1.00000
    146     -21.7645      1.00000
    147     -21.7516      1.00000
    148     -21.7438      1.00000
    149     -21.7263      1.00000
    150     -21.6957      1.00000
    151     -21.6803      1.00000
    152     -21.6504      1.00000
    153     -20.9922      1.00000
    154     -20.7338      1.00000
    155     -20.5581      1.00000
    156     -20.4522      1.00000
    157     -20.3057      1.00000
    158     -20.2597      1.00000
    159     -20.0313      1.00000
    160     -19.9930      1.00000
    161     -19.8238      1.00000
    162     -19.7489      1.00000
    163     -19.7201      1.00000
    164     -19.5419      1.00000
    165     -14.1271      1.00000
    166     -13.3496      1.00000
    167     -13.2721      1.00000
    168     -13.1990      1.00000
    169     -13.0340      1.00000
    170     -12.6036      1.00000
    171     -12.2082      1.00000
    172     -12.1478      1.00000
    173     -12.0950      1.00000
    174     -12.0639      1.00000
    175     -11.8310      1.00000
    176     -11.7947      1.00000
    177     -11.7783      1.00000
    178     -11.5239      1.00000
    179     -11.3918      1.00000
    180     -10.8450      1.00000
    181     -10.7879      1.00000
    182     -10.7629      1.00000
    183     -10.7008      1.00000
    184     -10.4511      1.00000
    185     -10.2886      1.00000
    186     -10.2519      1.00000
    187     -10.1810      1.00000
    188     -10.1529      1.00000
    189     -10.0348      1.00000
    190     -10.0005      1.00000
    191      -9.9223      1.00000
    192      -9.8807      1.00000
    193      -9.7907      1.00000
    194      -9.7643      1.00000
    195      -9.7087      1.00000
    196      -9.5699      1.00000
    197      -9.5291      1.00000
    198      -9.5074      1.00000
    199      -9.3786      1.00000
    200      -9.3573      1.00000
    201      -9.2797      1.00000
    202      -9.2551      1.00000
    203      -9.1359      1.00000
    204      -9.1314      1.00000
    205      -9.0547      1.00000
    206      -9.0356      1.00000
    207      -8.9860      1.00000
    208      -8.9099      1.00000
    209      -8.9025      1.00000
    210      -8.8747      1.00000
    211      -8.8460      1.00000
    212      -8.8337      1.00000
    213      -8.7853      1.00000
    214      -8.7619      1.00000
    215      -8.7215      1.00000
    216      -8.6585      1.00000
    217      -8.5906      1.00000
    218      -8.5246      1.00000
    219      -8.4987      1.00000
    220      -8.4452      1.00000
    221      -8.4299      1.00000
    222      -8.3938      1.00000
    223      -8.2857      1.00000
    224      -8.2288      1.00000
    225      -7.9647      1.00000
    226      -7.7600      1.00000
    227      -7.6105      1.00000
    228      -7.5360      1.00000
    229      -7.4335      1.00000
    230      -7.3844      1.00000
    231      -7.3418      1.00000
    232      -7.2352      1.00000
    233      -7.1543      1.00000
    234      -7.1399      1.00000
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    236      -7.0109      1.00000
    237      -6.9831      1.00000
    238      -6.9179      1.00000
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    240      -6.8156      1.00000
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    255      -6.3775      1.00000
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    266      -5.9695      1.00000
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    281      -5.4679      1.00000
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    290      -5.2690      1.00000
    291      -5.2472      1.00000
    292      -5.2256      1.00000
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    294      -5.1857      1.00000
    295      -5.1580      1.00000
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    298      -5.1117      1.00000
    299      -5.1050      1.00000
    300      -5.1012      1.00000
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    302      -5.0443      1.00000
    303      -5.0301      1.00000
    304      -5.0244      1.00000
    305      -4.9919      1.00000
    306      -4.9631      1.00000
    307      -4.9473      1.00000
    308      -4.9187      1.00000
    309      -4.8718      1.00000
    310      -4.8585      1.00000
    311      -4.8370      1.00000
    312      -4.7776      1.00000
    313      -4.6979      1.00000
    314      -4.6764      1.00000
    315      -4.6570      1.00000
    316      -4.5981      1.00000
    317      -4.5770      1.00000
    318      -4.5424      1.00000
    319      -4.5163      1.00000
    320      -4.4786      1.00000
    321      -4.4755      1.00000
    322      -4.4296      1.00000
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    336      -4.0459      1.00000
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    340      -3.9851      1.00000
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    370      -3.0572      1.00000
    371      -2.9183      1.00000
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    374      -2.7831      1.00000
    375      -2.6710      1.00000
    376      -2.6182      1.00000
    377      -2.5933      1.00000
    378      -2.5282      1.00000
    379      -2.2024      1.00000
    380      -2.1282      1.00000
    381       0.3172      1.00000
    382       0.3629      1.00000
    383       0.3691      1.00000
    384       0.4138      1.00000
    385       0.4798      1.00000
    386       2.0903      0.00000
    387       3.3811      0.00000
    388       4.0392      0.00000
    389       4.1359      0.00000
    390       4.5308      0.00000
    391       4.6324      0.00000
    392       4.7106      0.00000
    393       4.7739      0.00000
    394       4.8751      0.00000
    395       5.0532      0.00000
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    414       6.3381      0.00000
    415       6.3736      0.00000
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    417       6.4813      0.00000
    418       6.5041      0.00000
    419       6.5466      0.00000
    420       6.5712      0.00000
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    520       9.4388      0.00000
 Fermi energy:         1.1480278084

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1675      1.00000
      2    -140.1521      1.00000
      3    -139.9198      1.00000
      4    -139.7722      1.00000
      5    -138.1743      1.00000
      6    -137.8935      1.00000
      7    -137.6547      1.00000
      8    -137.6290      1.00000
      9    -113.0875      1.00000
     10    -106.8381      1.00000
     11    -106.8138      1.00000
     12    -106.7041      1.00000
     13    -106.6929      1.00000
     14    -106.6034      1.00000
     15    -106.5679      1.00000
     16    -106.5021      1.00000
     17    -106.4621      1.00000
     18    -106.3395      1.00000
     19    -106.2653      1.00000
     20    -106.1888      1.00000
     21    -106.1864      1.00000
     22    -105.5922      1.00000
     23    -105.5880      1.00000
     24     -94.4171      1.00000
     25     -94.4017      1.00000
     26     -94.3994      1.00000
     27     -94.3848      1.00000
     28     -94.3353      1.00000
     29     -94.3201      1.00000
     30     -94.1612      1.00000
     31     -94.1507      1.00000
     32     -94.1032      1.00000
     33     -94.0123      1.00000
     34     -94.0019      1.00000
     35     -93.9520      1.00000
     36     -92.4210      1.00000
     37     -92.3784      1.00000
     38     -92.3663      1.00000
     39     -92.1399      1.00000
     40     -92.1000      1.00000
     41     -92.0852      1.00000
     42     -91.9134      1.00000
     43     -91.8891      1.00000
     44     -91.8520      1.00000
     45     -91.8412      1.00000
     46     -91.8269      1.00000
     47     -91.8166      1.00000
     48     -69.0679      1.00000
     49     -69.0024      1.00000
     50     -68.9774      1.00000
     51     -66.5782      1.00000
     52     -66.5663      1.00000
     53     -66.5576      1.00000
     54     -66.5528      1.00000
     55     -66.5417      1.00000
     56     -66.5337      1.00000
     57     -66.4465      1.00000
     58     -66.4353      1.00000
     59     -66.4345      1.00000
     60     -66.4240      1.00000
     61     -66.4178      1.00000
     62     -66.4066      1.00000
     63     -66.3554      1.00000
     64     -66.3383      1.00000
     65     -66.3224      1.00000
     66     -66.3013      1.00000
     67     -66.2977      1.00000
     68     -66.2686      1.00000
     69     -66.2586      1.00000
     70     -66.2320      1.00000
     71     -66.2147      1.00000
     72     -66.2022      1.00000
     73     -66.2013      1.00000
     74     -66.1559      1.00000
     75     -66.0963      1.00000
     76     -66.0761      1.00000
     77     -66.0330      1.00000
     78     -66.0210      1.00000
     79     -66.0049      1.00000
     80     -65.9584      1.00000
     81     -65.9443      1.00000
     82     -65.9422      1.00000
     83     -65.9233      1.00000
     84     -65.9197      1.00000
     85     -65.8859      1.00000
     86     -65.8838      1.00000
     87     -65.3617      1.00000
     88     -65.3593      1.00000
     89     -65.3248      1.00000
     90     -65.3179      1.00000
     91     -65.2742      1.00000
     92     -65.2714      1.00000
     93     -25.6836      1.00000
     94     -25.3718      1.00000
     95     -24.9740      1.00000
     96     -24.9582      1.00000
     97     -24.9419      1.00000
     98     -24.8895      1.00000
     99     -24.6720      1.00000
    100     -24.6443      1.00000
    101     -24.5362      1.00000
    102     -24.5071      1.00000
    103     -24.3458      1.00000
    104     -24.3094      1.00000
    105     -24.2012      1.00000
    106     -24.1688      1.00000
    107     -23.9343      1.00000
    108     -23.3514      1.00000
    109     -23.3228      1.00000
    110     -23.1810      1.00000
    111     -23.1259      1.00000
    112     -22.9489      1.00000
    113     -22.8929      1.00000
    114     -22.8554      1.00000
    115     -22.6866      1.00000
    116     -22.6485      1.00000
    117     -22.5989      1.00000
    118     -22.5584      1.00000
    119     -22.4951      1.00000
    120     -22.4672      1.00000
    121     -22.3798      1.00000
    122     -22.3336      1.00000
    123     -22.2637      1.00000
    124     -22.2499      1.00000
    125     -22.2473      1.00000
    126     -22.2197      1.00000
    127     -22.2141      1.00000
    128     -22.1712      1.00000
    129     -22.1488      1.00000
    130     -22.0577      1.00000
    131     -22.0290      1.00000
    132     -21.9994      1.00000
    133     -21.9819      1.00000
    134     -21.9815      1.00000
    135     -21.9764      1.00000
    136     -21.9537      1.00000
    137     -21.9405      1.00000
    138     -21.9163      1.00000
    139     -21.9080      1.00000
    140     -21.8893      1.00000
    141     -21.8860      1.00000
    142     -21.8634      1.00000
    143     -21.8407      1.00000
    144     -21.8099      1.00000
    145     -21.8014      1.00000
    146     -21.7653      1.00000
    147     -21.7517      1.00000
    148     -21.7439      1.00000
    149     -21.7264      1.00000
    150     -21.6957      1.00000
    151     -21.6803      1.00000
    152     -21.6505      1.00000
    153     -21.0130      1.00000
    154     -20.7338      1.00000
    155     -20.5581      1.00000
    156     -20.4522      1.00000
    157     -20.3276      1.00000
    158     -20.2675      1.00000
    159     -20.0313      1.00000
    160     -19.9931      1.00000
    161     -19.8238      1.00000
    162     -19.7489      1.00000
    163     -19.7201      1.00000
    164     -19.5419      1.00000
    165     -14.1273      1.00000
    166     -13.3539      1.00000
    167     -13.2723      1.00000
    168     -13.1997      1.00000
    169     -13.0343      1.00000
    170     -12.6042      1.00000
    171     -12.2101      1.00000
    172     -12.1492      1.00000
    173     -12.0961      1.00000
    174     -12.0653      1.00000
    175     -11.8313      1.00000
    176     -11.7954      1.00000
    177     -11.7785      1.00000
    178     -11.5241      1.00000
    179     -11.3920      1.00000
    180     -10.8452      1.00000
    181     -10.7890      1.00000
    182     -10.7650      1.00000
    183     -10.7014      1.00000
    184     -10.4516      1.00000
    185     -10.2904      1.00000
    186     -10.2529      1.00000
    187     -10.1822      1.00000
    188     -10.1542      1.00000
    189     -10.0353      1.00000
    190     -10.0012      1.00000
    191      -9.9244      1.00000
    192      -9.8821      1.00000
    193      -9.7913      1.00000
    194      -9.7651      1.00000
    195      -9.7121      1.00000
    196      -9.5706      1.00000
    197      -9.5306      1.00000
    198      -9.5088      1.00000
    199      -9.3802      1.00000
    200      -9.3575      1.00000
    201      -9.2805      1.00000
    202      -9.2559      1.00000
    203      -9.1364      1.00000
    204      -9.1323      1.00000
    205      -9.0555      1.00000
    206      -9.0361      1.00000
    207      -8.9868      1.00000
    208      -8.9103      1.00000
    209      -8.9033      1.00000
    210      -8.8750      1.00000
    211      -8.8462      1.00000
    212      -8.8341      1.00000
    213      -8.7855      1.00000
    214      -8.7636      1.00000
    215      -8.7217      1.00000
    216      -8.6587      1.00000
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    218      -8.5251      1.00000
    219      -8.4991      1.00000
    220      -8.4462      1.00000
    221      -8.4301      1.00000
    222      -8.3950      1.00000
    223      -8.2864      1.00000
    224      -8.2290      1.00000
    225      -7.9651      1.00000
    226      -7.7704      1.00000
    227      -7.6107      1.00000
    228      -7.5403      1.00000
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    230      -7.3847      1.00000
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    238      -6.9255      1.00000
    239      -6.8499      1.00000
    240      -6.8158      1.00000
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    245      -6.5932      1.00000
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    250      -6.4882      1.00000
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    256      -6.3668      1.00000
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    258      -6.3182      1.00000
    259      -6.2986      1.00000
    260      -6.2576      1.00000
    261      -6.2203      1.00000
    262      -6.1611      1.00000
    263      -6.1367      1.00000
    264      -6.1295      1.00000
    265      -6.0834      1.00000
    266      -5.9700      1.00000
    267      -5.9336      1.00000
    268      -5.9108      1.00000
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    300      -5.1021      1.00000
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    449       7.3648      0.00000
    450       7.3788      0.00000
    451       7.4074      0.00000
    452       7.4583      0.00000
    453       7.4803      0.00000
    454       7.5008      0.00000
    455       7.5288      0.00000
    456       7.5392      0.00000
    457       7.5604      0.00000
    458       7.6224      0.00000
    459       7.6679      0.00000
    460       7.6951      0.00000
    461       7.6970      0.00000
    462       7.7092      0.00000
    463       7.7260      0.00000
    464       7.7636      0.00000
    465       7.8091      0.00000
    466       7.8191      0.00000
    467       7.8311      0.00000
    468       7.8711      0.00000
    469       7.8902      0.00000
    470       7.9223      0.00000
    471       7.9389      0.00000
    472       7.9726      0.00000
    473       7.9999      0.00000
    474       8.0494      0.00000
    475       8.0617      0.00000
    476       8.0869      0.00000
    477       8.1034      0.00000
    478       8.1177      0.00000
    479       8.1470      0.00000
    480       8.1875      0.00000
    481       8.2327      0.00000
    482       8.2456      0.00000
    483       8.2890      0.00000
    484       8.3067      0.00000
    485       8.3404      0.00000
    486       8.3571      0.00000
    487       8.4064      0.00000
    488       8.4316      0.00000
    489       8.4631      0.00000
    490       8.5131      0.00000
    491       8.5432      0.00000
    492       8.5550      0.00000
    493       8.6104      0.00000
    494       8.6502      0.00000
    495       8.6610      0.00000
    496       8.7082      0.00000
    497       8.7411      0.00000
    498       8.7617      0.00000
    499       8.7830      0.00000
    500       8.8175      0.00000
    501       8.8439      0.00000
    502       8.8718      0.00000
    503       8.9138      0.00000
    504       8.9207      0.00000
    505       8.9305      0.00000
    506       8.9584      0.00000
    507       8.9823      0.00000
    508       9.0051      0.00000
    509       9.0543      0.00000
    510       9.1268      0.00000
    511       9.1857      0.00000
    512       9.1914      0.00000
    513       9.2081      0.00000
    514       9.2437      0.00000
    515       9.2825      0.00000
    516       9.3137      0.00000
    517       9.3320      0.00000
    518       9.3561      0.00000
    519       9.3767      0.00000
    520       9.4265      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
-80.013  15.867 -16.241   0.028   0.012  -0.042   0.024   0.010
 15.867   3.761  -6.477  -0.005  -0.002   0.006  -0.004  -0.002
-16.241  -6.477  15.952  -0.009  -0.001   0.002  -0.005  -0.000
  0.028  -0.005  -0.009 -72.675  -0.010  -0.001 -63.376  -0.009
  0.012  -0.002  -0.001  -0.010 -72.664  -0.003  -0.009 -63.370
 -0.042   0.006   0.002  -0.001  -0.003 -72.685  -0.004  -0.004
  0.024  -0.004  -0.005 -63.376  -0.009  -0.004 -55.315  -0.008
  0.010  -0.002  -0.000  -0.009 -63.370  -0.004  -0.008 -55.313
 -0.036   0.004  -0.001  -0.004  -0.004 -63.388  -0.006  -0.005
  0.016  -0.000   0.016   8.882   0.005   0.037   5.273   0.006
  0.007  -0.000   0.003   0.005   8.926   0.017   0.006   5.319
 -0.016   0.006  -0.024   0.037   0.017   8.907   0.039   0.018
 -0.002  -0.019   0.023  -0.036   0.000   0.030  -0.032   0.000
 -0.010  -0.003   0.006   0.017   0.031   0.000   0.016   0.028
  0.010  -0.009   0.010  -0.019   0.012   0.023  -0.017   0.011
 -0.004  -0.009   0.012   0.000  -0.035   0.008   0.000  -0.032
 -0.006  -0.007   0.010  -0.033  -0.004  -0.039  -0.031  -0.004
 -0.026   0.008   0.034   0.025   0.000  -0.023   0.021   0.000
  0.003   0.001   0.005  -0.010  -0.022   0.000  -0.009  -0.019
 -0.020   0.005   0.015   0.013  -0.010  -0.015   0.012  -0.008
 -0.010   0.004   0.014   0.000   0.024  -0.009   0.000   0.020
 -0.004   0.003   0.010   0.021   0.000   0.026   0.019   0.001
  0.055   0.025  -0.015  -0.002  -0.000   0.003   0.000  -0.000
  0.005   0.005  -0.003  -0.001   0.000  -0.000  -0.003  -0.001
  0.029   0.010  -0.005   0.000   0.003   0.001   0.001   0.003
  0.024   0.011  -0.006  -0.000  -0.003   0.004  -0.000  -0.001
  0.017   0.009  -0.006   0.003   0.002  -0.002   0.005   0.003
 -0.002  -0.001   0.004  -0.004   0.001  -0.011  -0.003   0.001
  0.000   0.000  -0.001  -0.006  -0.010  -0.002  -0.005  -0.007
 -0.000   0.000   0.001  -0.006  -0.004   0.004  -0.004  -0.004
 -0.001   0.000   0.001   0.002  -0.004   0.004   0.002  -0.003
  0.001  -0.000  -0.002   0.004  -0.006  -0.003   0.003  -0.005
 -0.003  -0.001   0.007   0.004  -0.004  -0.005   0.003  -0.003
 -0.001  -0.001  -0.000   0.015   0.000  -0.007   0.012   0.000
  0.003   0.003   0.001   0.008  -0.003   0.019   0.009  -0.002
 -0.001  -0.000  -0.001   0.011   0.015   0.005   0.012   0.018
  0.000   0.000  -0.000   0.008   0.011  -0.009   0.010   0.011
  0.001   0.001  -0.000  -0.006   0.003  -0.009  -0.006   0.005
 -0.002  -0.001  -0.000  -0.009   0.012   0.000  -0.010   0.013
  0.007   0.005   0.003  -0.011   0.008   0.010  -0.011   0.009
  0.002   0.001   0.001  -0.029  -0.000   0.016  -0.032  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.063  15.868 -16.209   0.037   0.013  -0.048   0.033   0.012
 15.868   3.732  -6.569  -0.009  -0.003   0.009  -0.009  -0.003
-16.209  -6.569  15.454   0.013   0.003  -0.012   0.004   0.001
  0.037  -0.009   0.013 -72.622  -0.024  -0.035 -63.328  -0.020
  0.013  -0.003   0.003  -0.024 -72.642  -0.029  -0.020 -63.345
 -0.048   0.009  -0.012  -0.035  -0.029 -72.660  -0.029  -0.025
  0.033  -0.009   0.004 -63.328  -0.020  -0.029 -55.278  -0.017
  0.012  -0.003   0.001  -0.020 -63.345  -0.025  -0.017 -55.292
 -0.042   0.008  -0.007  -0.029  -0.025 -63.361  -0.024  -0.021
  0.040   0.005  -0.038   9.004  -0.012  -0.020   5.370  -0.010
  0.012   0.001  -0.008  -0.012   8.989  -0.016  -0.010   5.358
 -0.033   0.001   0.006  -0.020  -0.016   8.985  -0.015  -0.013
 -0.038   0.008  -0.026  -0.039   0.000   0.033  -0.034   0.000
 -0.026   0.005  -0.009   0.015   0.035   0.000   0.014   0.030
 -0.001   0.002  -0.009  -0.020   0.013   0.023  -0.017   0.011
 -0.032   0.007  -0.016   0.000  -0.039   0.011   0.000  -0.033
 -0.021   0.004  -0.010  -0.037  -0.002  -0.040  -0.032  -0.002
  0.028  -0.010   0.025   0.032   0.001  -0.031   0.028   0.000
  0.023  -0.004   0.004  -0.007  -0.030   0.001  -0.008  -0.028
 -0.001  -0.003   0.009   0.018  -0.011  -0.017   0.016  -0.010
  0.026  -0.007   0.012   0.001   0.031  -0.013   0.000   0.028
  0.017  -0.004   0.006   0.029  -0.003   0.029   0.028  -0.002
 -0.022   0.012  -0.010  -0.023  -0.001   0.029  -0.019  -0.001
 -0.019   0.002  -0.005  -0.001   0.026  -0.001  -0.002   0.023
  0.000   0.004  -0.002  -0.015   0.009   0.010  -0.013   0.008
 -0.022   0.005  -0.007  -0.001  -0.023   0.013  -0.001  -0.019
 -0.013   0.004  -0.005  -0.023   0.007  -0.016  -0.020   0.007
 -0.002  -0.000   0.004  -0.002  -0.001  -0.001  -0.002  -0.001
  0.001   0.000  -0.002  -0.001  -0.002  -0.002  -0.001  -0.001
  0.000  -0.000  -0.001   0.000  -0.002  -0.000   0.001  -0.001
 -0.000  -0.000   0.001   0.001   0.001   0.001   0.001   0.001
  0.001   0.000  -0.002  -0.000  -0.001   0.001  -0.000  -0.001
 -0.004  -0.001   0.009   0.000  -0.001  -0.001   0.000  -0.001
 -0.001  -0.000   0.004   0.002   0.000  -0.000   0.001   0.000
  0.004   0.003  -0.000   0.012   0.002   0.013   0.010   0.002
 -0.001  -0.001  -0.001   0.009   0.012   0.011   0.008   0.011
  0.000  -0.000  -0.001  -0.001   0.011  -0.001  -0.000   0.009
  0.001   0.001  -0.001  -0.006  -0.003  -0.006  -0.005  -0.002
 -0.002  -0.001   0.001  -0.001   0.012  -0.003  -0.001   0.010
  0.007   0.006  -0.001  -0.005   0.008   0.009  -0.004   0.007
  0.002   0.002   0.000  -0.009  -0.000   0.004  -0.009  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.008   0.005   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
  0.008   1.021  -0.001  -0.140  -0.035   0.054   0.150   0.037  -0.056  -0.004  -0.001   0.002   0.089   0.020   0.030   0.042
  0.005  -0.001   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
  0.001  -0.140   0.001   2.092   0.002  -0.075  -0.122  -0.002   0.080   0.004   0.000  -0.002  -0.012   0.044   0.005   0.003
  0.000  -0.035   0.000   0.002   2.005  -0.031  -0.002  -0.028   0.034   0.000   0.002  -0.001   0.003  -0.010  -0.009  -0.009
 -0.001   0.054  -0.001  -0.075  -0.031   2.072   0.080   0.034  -0.100  -0.002  -0.001   0.003  -0.035   0.010   0.023  -0.035
 -0.001   0.150  -0.001  -0.122  -0.002   0.080   0.158   0.002  -0.086  -0.004  -0.000   0.002   0.014  -0.048  -0.006  -0.003
 -0.000   0.037  -0.000  -0.002  -0.028   0.034   0.002   0.058  -0.037  -0.000  -0.001   0.001  -0.003   0.010   0.010   0.010
  0.001  -0.056   0.001   0.080   0.034  -0.100  -0.086  -0.037   0.137   0.002   0.001  -0.003   0.038  -0.011  -0.026   0.038
  0.000  -0.004   0.000   0.004   0.000  -0.002  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.001   0.002  -0.000   0.000
  0.000  -0.001   0.000   0.000   0.002  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001
 -0.000   0.002  -0.000  -0.002  -0.001   0.003   0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.001  -0.001
  0.000   0.089   0.000  -0.012   0.003  -0.035   0.014  -0.003   0.038  -0.001   0.000  -0.001   1.993  -0.001  -0.002  -0.003
  0.000   0.020  -0.000   0.044  -0.010   0.010  -0.048   0.010  -0.011   0.002   0.000   0.000  -0.001   2.003   0.001  -0.002
 -0.000   0.030  -0.000   0.005  -0.009   0.023  -0.006   0.010  -0.026  -0.000  -0.000   0.001  -0.002   0.001   1.996  -0.003
  0.000   0.042   0.000   0.003  -0.009  -0.035  -0.003   0.010   0.038   0.000  -0.001  -0.001  -0.003  -0.002  -0.003   2.002
  0.000   0.035  -0.000  -0.019  -0.045  -0.047   0.021   0.049   0.052  -0.001  -0.001  -0.002  -0.010   0.006   0.000  -0.005
  0.000  -0.002  -0.000  -0.007  -0.001   0.006   0.008   0.001  -0.007  -0.000  -0.000   0.000  -0.004  -0.001  -0.000  -0.001
 -0.000   0.001   0.000  -0.002   0.003  -0.001   0.002  -0.004   0.001  -0.000   0.000  -0.000  -0.001  -0.006  -0.001   0.001
  0.000  -0.002  -0.000  -0.003  -0.000   0.004   0.004   0.000  -0.004  -0.000  -0.000   0.000  -0.000  -0.001  -0.004   0.000
 -0.000  -0.000  -0.000  -0.001  -0.004   0.005   0.001   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.005
  0.000   0.001   0.000  -0.003   0.003  -0.004   0.004  -0.003   0.004  -0.000   0.000  -0.000   0.002  -0.003  -0.001   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  -0.001   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  -0.001  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   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   0.001  -0.000   0.000  -0.001   0.003   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.005   0.001  -0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.003  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.001   0.003  -0.000  -0.002
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.001  -0.003  -0.000
  0.000   0.001   0.000  -0.000   0.002  -0.001   0.000  -0.002   0.001  -0.000   0.000  -0.000   0.000   0.002  -0.001  -0.002
 -0.000  -0.001  -0.000  -0.001   0.000   0.002   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.004  -0.000
  0.001   0.001  -0.000  -0.002   0.000   0.002   0.002   0.000  -0.002  -0.000  -0.000   0.000  -0.001   0.003  -0.000   0.004
  0.000   0.001  -0.000  -0.004   0.001   0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.004  -0.001  -0.001   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   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
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   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  -0.001  -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  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.913   0.001   0.198   0.040  -0.124  -0.216  -0.044   0.135   0.006   0.001  -0.004   0.101   0.024   0.042   0.051
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.198  -0.000  -0.040  -0.007   0.024   0.049   0.007  -0.029  -0.001  -0.000   0.000  -0.031  -0.003  -0.023  -0.004
 -0.000   0.040  -0.000  -0.007  -0.004   0.006   0.007   0.006  -0.008  -0.000   0.000   0.000  -0.001   0.040   0.009  -0.030
 -0.000  -0.124   0.000   0.024   0.006  -0.019  -0.029  -0.008   0.024   0.000   0.000  -0.000   0.040   0.001   0.011   0.016
  0.000  -0.216   0.000   0.049   0.007  -0.029  -0.059  -0.007   0.035   0.002   0.000  -0.001   0.034   0.003   0.025   0.004
  0.000  -0.044   0.000   0.007   0.006  -0.008  -0.007  -0.009   0.010   0.000   0.000  -0.000   0.001  -0.044  -0.010   0.033
 -0.000   0.135  -0.000  -0.029  -0.008   0.024   0.035   0.010  -0.029  -0.001  -0.000   0.001  -0.043  -0.001  -0.012  -0.018
  0.000   0.006  -0.000  -0.001  -0.000   0.000   0.002   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   0.002   0.000  -0.001
 -0.000  -0.004   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000   0.002   0.000   0.000   0.001
  0.000   0.101  -0.001  -0.031  -0.001   0.040   0.034   0.001  -0.043  -0.001  -0.000   0.002  -0.003  -0.002  -0.004  -0.005
  0.000   0.024  -0.000  -0.003   0.040   0.001   0.003  -0.044  -0.001  -0.000   0.002   0.000  -0.002   0.007  -0.001  -0.002
  0.000   0.042  -0.000  -0.023   0.009   0.011   0.025  -0.010  -0.012  -0.001   0.000   0.000  -0.004  -0.001   0.006  -0.002
  0.000   0.051  -0.000  -0.004  -0.030   0.016   0.004   0.033  -0.018  -0.000  -0.001   0.001  -0.005  -0.002  -0.002   0.004
  0.000   0.038  -0.000  -0.039   0.008  -0.020   0.042  -0.009   0.022  -0.001   0.000  -0.001  -0.003  -0.001  -0.001  -0.002
  0.000  -0.005   0.000   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.011   0.001  -0.001   0.001
  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  -0.011   0.000   0.002
  0.000  -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  -0.010   0.001
  0.000  -0.003   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.010
  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  -0.001   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001   0.000   0.001   0.000   0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.002  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.002   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.002
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.003  -0.000
  0.000  -0.000   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.002  -0.001  -0.001
  0.000   0.001  -0.000  -0.001   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.002  -0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.002   0.000   0.002
 -0.000  -0.001  -0.000  -0.002  -0.000   0.001  -0.000   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   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0086: real time      0.0086
    FORNL :  cpu time      0.2704: real time      0.2710
    STRESS:  cpu time      2.8388: real time      2.8458
    FORCOR:  cpu time      0.4290: real time      0.4301
    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   961.25751   961.25751   961.25751
  Ewald   -1385.67158   130.66741 -2876.63647  1051.44164  -286.73132   810.21805
  Hartree 21735.35791 23140.55971 20451.25792  1003.00738  -302.68047   745.89502
  E(xc)   -4581.43350 -4581.56211 -4580.63892     0.30291    -0.18655     0.26097
  Local  -35699.92700-38623.11698-32931.47434 -2058.56658   594.28216 -1555.57499
  n-local   423.01933   426.89031   413.60399    -2.53523     9.89399     2.45512
  augment  3759.52380  3759.81376  3761.83616     1.22659    -0.71763     0.65981
  Kinetic 14788.48787 14786.01660 14801.25078     5.15379   -13.94204    -3.91972
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.61434     0.52621     0.45662     0.03050    -0.08186    -0.00575
  in kB       0.41334     0.35404     0.30722     0.02052    -0.05508    -0.00387
  external pressure =        0.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.30
      direct lattice vectors                 reciprocal lattice vectors
    13.766747045  0.058903958  0.026690779     0.072460220  0.041925051 -0.000415031
    -6.836087267 11.815532504  0.054013781    -0.000360252  0.084428267 -0.000511817
     0.032343745  0.088669647 14.603994933    -0.000131098 -0.000388887  0.068477066

  length of vectors
    13.766898934 13.650707490 14.604299930     0.083715983  0.084430587  0.068478296


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.123E+04 -.728E+03 0.315E+03   -.123E+04 0.735E+03 -.313E+03   0.407E+01 -.644E+01 -.193E+01
   -.193E+03 0.160E+03 -.190E+03   0.197E+03 -.154E+03 0.192E+03   -.375E+01 -.590E+01 -.145E+01
   -.243E+03 0.148E+03 -.165E+03   0.248E+03 -.140E+03 0.167E+03   -.548E+01 -.795E+01 -.222E+01
   0.257E+03 -.175E+03 0.107E+03   -.262E+03 0.167E+03 -.109E+03   0.534E+01 0.825E+01 0.200E+01
   -.940E+02 -.178E+03 0.252E+03   0.919E+02 0.173E+03 -.254E+03   0.209E+01 0.481E+01 0.204E+01
   0.273E+03 -.159E+03 0.178E+03   -.276E+03 0.151E+03 -.177E+03   0.302E+01 0.775E+01 -.146E+01
   0.136E+03 0.188E+03 0.315E+03   -.139E+03 -.194E+03 -.313E+03   0.234E+01 0.618E+01 -.191E+01
   -.298E+03 0.927E+02 -.241E+03   0.301E+03 -.870E+02 0.239E+03   -.281E+01 -.572E+01 0.247E+01
   -.243E+03 0.161E+03 -.241E+03   0.246E+03 -.153E+03 0.240E+03   -.299E+01 -.788E+01 0.140E+01
   -.187E+03 -.125E+03 0.140E+03   0.186E+03 0.123E+03 -.138E+03   0.664E+00 0.135E+01 -.109E+01
   0.286E+03 -.354E+02 0.163E+03   -.286E+03 0.351E+02 -.162E+03   -.380E+00 0.267E+00 -.104E+01
   -.755E+02 0.183E+03 0.167E+03   0.716E+02 -.186E+03 -.171E+03   0.381E+01 0.349E+01 0.383E+01
   -.290E+03 0.394E+02 -.132E+03   0.290E+03 -.393E+02 0.130E+03   0.533E+00 -.712E-01 0.125E+01
   0.796E+02 -.117E+03 -.848E+02   -.761E+02 0.119E+03 0.875E+02   -.350E+01 -.213E+01 -.274E+01
   0.182E+03 0.905E+02 -.794E+02   -.181E+03 -.891E+02 0.785E+02   -.718E+00 -.132E+01 0.884E+00
   -.398E+02 0.287E+03 0.124E+03   0.338E+02 -.285E+03 -.127E+03   0.590E+01 -.219E+01 0.311E+01
   -.232E+03 -.208E+03 0.118E+03   0.235E+03 0.205E+03 -.110E+03   -.371E+01 0.316E+01 -.816E+01
   -.218E+03 -.143E+03 0.275E+03   0.221E+03 0.143E+03 -.268E+03   -.258E+01 0.566E+00 -.769E+01
   -.547E+01 0.349E+03 0.246E+03   0.414E+01 -.342E+03 -.248E+03   0.132E+01 -.731E+01 0.132E+01
   -.196E+01 -.342E+03 -.229E+03   0.407E+01 0.333E+03 0.231E+03   -.212E+01 0.827E+01 -.163E+01
   0.238E+03 0.148E+03 -.275E+03   -.241E+03 -.147E+03 0.267E+03   0.280E+01 -.662E+00 0.809E+01
   0.527E+02 -.277E+03 -.194E+03   -.468E+02 0.275E+03 0.197E+03   -.596E+01 0.195E+01 -.357E+01
   0.160E+03 0.300E+03 -.347E+03   -.162E+03 -.296E+03 0.341E+03   0.225E+01 -.386E+01 0.648E+01
   -.541E+01 -.926E+02 -.656E+02   0.536E+01 0.931E+02 0.658E+02   0.250E-01 -.536E+00 -.177E+00
   -.124E+02 -.130E+03 -.120E+03   0.127E+02 0.128E+03 0.124E+03   -.278E+00 0.160E+01 -.450E+01
   0.148E+03 0.376E+02 -.101E+03   -.151E+03 -.381E+02 0.988E+02   0.354E+01 0.541E+00 0.270E+01
   0.134E+03 0.345E+02 -.784E+02   -.136E+03 -.327E+02 0.747E+02   0.236E+01 -.187E+01 0.389E+01
   0.679E+02 -.306E+02 -.346E+02   -.664E+02 0.327E+02 0.315E+02   -.161E+01 -.221E+01 0.319E+01
   -.701E+02 -.138E+03 -.154E+03   0.714E+02 0.137E+03 0.158E+03   -.127E+01 0.447E+00 -.482E+01
   -.948E+02 0.754E+02 -.653E+02   0.942E+02 -.751E+02 0.651E+02   0.588E+00 -.386E+00 0.275E+00
   0.222E+02 0.153E+03 0.500E+02   -.235E+02 -.153E+03 -.542E+02   0.136E+01 -.905E+00 0.440E+01
   -.132E+03 -.402E+02 0.437E+02   0.134E+03 0.383E+02 -.399E+02   -.248E+01 0.194E+01 -.397E+01
   0.133E+02 0.116E+03 0.123E+03   -.134E+02 -.114E+03 -.127E+03   0.171E+00 -.143E+01 0.466E+01
   0.166E+02 0.104E+03 0.874E+02   -.168E+02 -.104E+03 -.875E+02   0.124E+00 0.524E+00 0.116E+00
   -.155E+03 -.407E+02 0.110E+03   0.158E+03 0.411E+02 -.108E+03   -.348E+01 -.496E+00 -.265E+01
   0.920E+02 -.742E+02 0.875E+02   -.916E+02 0.738E+02 -.873E+02   -.398E+00 0.367E+00 -.265E+00
   -.106E+03 0.136E+02 0.708E+02   0.105E+03 -.155E+02 -.682E+02   0.173E+01 0.197E+01 -.270E+01
   -.157E+03 0.117E+02 -.205E+03   0.160E+03 -.367E+02 0.219E+03   -.317E+01 0.251E+02 -.142E+02
   -.129E+03 0.247E+01 -.285E+03   0.130E+03 -.312E+02 0.301E+03   -.115E+01 0.289E+02 -.154E+02
   0.186E+03 -.135E+03 -.320E+03   -.178E+03 0.148E+03 0.346E+03   -.746E+01 -.124E+02 -.256E+02
   -.228E+03 -.209E+02 0.214E+03   0.249E+03 0.221E+02 -.221E+03   -.208E+02 -.121E+01 0.748E+01
   0.158E+03 -.616E+01 0.156E+03   -.161E+03 0.337E+02 -.169E+03   0.358E+01 -.277E+02 0.131E+02
   0.158E+03 -.142E+03 -.268E+03   -.147E+03 0.157E+03 0.289E+03   -.104E+02 -.151E+02 -.204E+02
   -.784E+02 -.135E+03 0.152E+03   0.105E+03 0.124E+03 -.155E+03   -.264E+02 0.107E+02 0.244E+01
   0.223E+02 -.218E+03 -.240E+03   -.130E+01 0.237E+03 0.259E+03   -.210E+02 -.189E+02 -.186E+02
   0.161E+03 -.136E+02 0.230E+03   -.165E+03 0.381E+02 -.245E+03   0.333E+01 -.246E+02 0.150E+02
   0.129E+03 -.854E+01 0.299E+03   -.131E+03 0.373E+02 -.315E+03   0.125E+01 -.289E+02 0.160E+02
   -.208E+03 0.410E+02 -.336E+03   0.212E+03 -.681E+02 0.352E+03   -.410E+01 0.272E+02 -.159E+02
   -.261E+03 0.536E+02 0.196E+03   0.282E+03 -.507E+02 -.198E+03   -.212E+02 -.285E+01 0.205E+01
   0.209E+03 -.240E+02 -.188E+03   -.228E+03 0.216E+02 0.191E+03   0.189E+02 0.244E+01 -.279E+01
   -.149E+03 0.128E+03 0.226E+03   0.138E+03 -.144E+03 -.246E+03   0.102E+02 0.155E+02 0.201E+02
   0.246E+03 0.254E+02 -.269E+03   -.267E+03 -.266E+02 0.277E+03   0.210E+02 0.122E+01 -.850E+01
   -.452E+02 0.203E+03 0.267E+03   0.243E+02 -.219E+03 -.288E+03   0.210E+02 0.160E+02 0.206E+02
   0.834E+02 0.153E+03 -.120E+03   -.111E+03 -.144E+03 0.121E+03   0.280E+02 -.929E+01 -.172E+01
   -.231E+03 0.144E+03 0.349E+03   0.223E+03 -.158E+03 -.374E+03   0.782E+01 0.147E+02 0.249E+02
   -.171E+03 -.271E+03 0.944E+02   0.164E+03 0.302E+03 -.867E+02   0.702E+01 -.303E+02 -.775E+01
   -.168E+03 -.307E+03 0.485E+02   0.160E+03 0.339E+03 -.427E+02   0.787E+01 -.325E+02 -.579E+01
   0.407E+03 -.535E+02 -.751E+01   -.434E+03 0.391E+02 0.208E+02   0.275E+02 0.145E+02 -.133E+02
   -.211E+03 0.317E+03 -.164E+03   0.223E+03 -.330E+03 0.175E+03   -.127E+02 0.125E+02 -.115E+02
   -.180E+03 -.350E+03 0.360E+02   0.167E+03 0.382E+03 -.361E+02   0.135E+02 -.312E+02 0.161E+00
   0.386E+03 -.195E+03 0.266E+01   -.413E+03 0.193E+03 0.116E+02   0.271E+02 0.182E+01 -.143E+02
   -.211E+03 0.243E+03 -.138E+03   0.221E+03 -.254E+03 0.149E+03   -.986E+01 0.108E+02 -.109E+02
   0.239E+03 -.293E+03 0.748E+02   -.266E+03 0.293E+03 -.604E+02   0.271E+02 0.871E-01 -.144E+02
   -.583E+02 0.285E+03 0.461E+02   0.790E+02 -.289E+03 -.313E+02   -.208E+02 0.401E+01 -.149E+02
   0.218E+03 -.315E+03 0.139E+03   -.231E+03 0.328E+03 -.151E+03   0.124E+02 -.126E+02 0.122E+02
   -.392E+03 0.208E+03 -.355E+02   0.422E+03 -.205E+03 0.243E+02   -.304E+02 -.293E+01 0.112E+02
   0.201E+03 -.102E+03 0.203E+03   -.211E+03 0.110E+03 -.213E+03   0.101E+02 -.834E+01 0.986E+01
   0.663E+02 -.300E+03 -.188E+02   -.875E+02 0.307E+03 0.310E+01   0.213E+02 -.680E+01 0.158E+02
   -.385E+03 0.509E+02 0.185E+02   0.410E+03 -.358E+02 -.315E+02   -.253E+02 -.151E+02 0.130E+02
   -.380E+03 0.188E+03 -.246E+02   0.407E+03 -.187E+03 0.886E+01   -.268E+02 -.379E+00 0.157E+02
   0.138E+03 0.363E+03 -.165E+03   -.126E+03 -.394E+03 0.164E+03   -.122E+02 0.310E+02 0.113E+01
   0.192E+03 0.284E+03 -.770E+02   -.185E+03 -.315E+03 0.690E+02   -.676E+01 0.304E+02 0.795E+01
   0.168E+03 0.276E+03 -.357E+02   -.160E+03 -.309E+03 0.305E+02   -.807E+01 0.329E+02 0.521E+01
   0.880E+02 -.106E+03 -.305E+03   -.669E+02 0.111E+03 0.328E+03   -.212E+02 -.586E+01 -.239E+02
   0.509E+02 -.243E+03 -.335E+03   -.276E+02 0.255E+03 0.355E+03   -.234E+02 -.120E+02 -.198E+02
   0.102E+03 0.107E+03 -.319E+03   -.114E+03 -.864E+02 0.337E+03   0.116E+02 -.208E+02 -.183E+02
   -.276E+02 0.274E+03 0.284E+03   0.362E+01 -.288E+03 -.308E+03   0.240E+02 0.137E+02 0.239E+02
   -.110E+03 -.141E+03 0.214E+03   0.125E+03 0.119E+03 -.228E+03   -.146E+02 0.222E+02 0.145E+02
   0.105E+03 0.144E+03 -.285E+03   -.119E+03 -.122E+03 0.300E+03   0.148E+02 -.214E+02 -.145E+02
   -.698E+02 0.137E+03 0.330E+03   0.478E+02 -.143E+03 -.352E+03   0.221E+02 0.571E+01 0.229E+02
   0.115E+03 0.870E+02 -.187E+03   -.136E+03 -.730E+02 0.199E+03   0.212E+02 -.141E+02 -.118E+02
   -.134E+03 -.115E+03 0.230E+03   0.153E+03 0.999E+02 -.242E+03   -.196E+02 0.150E+02 0.123E+02
   -.109E+03 -.112E+03 0.337E+03   0.122E+03 0.923E+02 -.356E+03   -.132E+02 0.197E+02 0.197E+02
   0.216E+02 -.262E+03 -.362E+03   0.284E+01 0.277E+03 0.386E+03   -.245E+02 -.147E+02 -.234E+02
   -.477E+02 0.240E+03 0.351E+03   0.248E+02 -.253E+03 -.372E+03   0.230E+02 0.131E+02 0.206E+02
   0.236E+03 -.967E+02 0.374E+03   -.248E+03 0.941E+02 -.396E+03   0.121E+02 0.256E+01 0.219E+02
   -.197E+03 0.745E+02 -.367E+03   0.207E+03 -.726E+02 0.386E+03   -.994E+01 -.182E+01 -.191E+02
   0.445E+02 0.215E+01 0.505E+03   -.553E+02 -.248E+01 -.527E+03   0.109E+02 0.327E+00 0.227E+02
   0.180E+03 -.168E+02 0.301E+03   -.175E+03 0.367E+02 -.322E+03   -.486E+01 -.200E+02 0.218E+02
   -.200E+03 0.316E+02 -.287E+03   0.198E+03 -.526E+02 0.310E+03   0.201E+01 0.210E+02 -.226E+02
   -.230E+03 0.927E+02 -.407E+03   0.242E+03 -.906E+02 0.429E+03   -.125E+02 -.211E+01 -.221E+02
   0.138E+03 -.242E+03 -.689E+02   -.142E+03 0.257E+03 0.485E+02   0.378E+01 -.144E+02 0.205E+02
   0.144E+03 -.302E+03 -.217E+03   -.150E+03 0.319E+03 0.210E+03   0.674E+01 -.170E+02 0.759E+01
   0.144E+03 0.276E+03 -.815E+02   -.144E+03 -.292E+03 0.555E+02   0.208E+00 0.161E+02 0.261E+02
   -.490E+03 0.357E+02 0.505E+02   0.512E+03 -.405E+02 -.580E+02   -.222E+02 0.474E+01 0.749E+01
   0.182E+03 0.342E+03 -.149E+02   -.188E+03 -.367E+03 -.953E+01   0.608E+01 0.242E+02 0.245E+02
   0.830E+02 0.270E+03 0.123E+02   -.848E+02 -.295E+03 -.345E+02   0.180E+01 0.246E+02 0.223E+02
   -.372E+03 0.609E+02 -.685E+02   0.397E+03 -.673E+02 0.499E+02   -.249E+02 0.637E+01 0.187E+02
   -.403E+03 0.492E+02 0.103E+03   0.420E+03 -.529E+02 -.110E+03   -.171E+02 0.367E+01 0.725E+01
   -.485E+02 -.282E+03 -.235E+03   0.492E+02 0.294E+03 0.228E+03   -.657E+00 -.117E+02 0.761E+01
   0.429E+03 -.497E+02 -.119E+03   -.447E+03 0.538E+02 0.126E+03   0.180E+02 -.410E+01 -.728E+01
   -.894E+02 0.315E+03 0.162E+03   0.897E+02 -.332E+03 -.154E+03   -.282E+00 0.170E+02 -.824E+01
   0.397E+03 0.120E+03 -.144E+03   -.416E+03 -.114E+03 0.152E+03   0.197E+02 -.571E+01 -.762E+01
   0.373E+03 -.739E+02 0.104E+03   -.398E+03 0.806E+02 -.855E+02   0.252E+02 -.666E+01 -.185E+02
   -.140E+03 0.249E+03 0.982E+02   0.145E+03 -.263E+03 -.778E+02   -.516E+01 0.142E+02 -.205E+02
   -.136E+03 0.274E+03 0.202E+03   0.142E+03 -.290E+03 -.195E+03   -.622E+01 0.160E+02 -.764E+01
   -.177E+03 -.344E+03 -.767E+01   0.183E+03 0.369E+03 0.315E+02   -.577E+01 -.250E+02 -.239E+02
   -.105E+03 -.258E+03 0.580E+02   0.107E+03 0.281E+03 -.353E+02   -.155E+01 -.229E+02 -.227E+02
   -.155E+03 -.271E+03 0.674E+02   0.156E+03 0.286E+03 -.414E+02   -.949E+00 -.151E+02 -.261E+02
 -----------------------------------------------------------------------------------------------
   0.385E+01 0.215E+01 0.130E+00   -.853E-13 -.625E-12 -.824E-12   -.412E+01 -.216E+01 0.315E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.39501      6.69372      3.97269        -0.082255     -0.106267      0.131030
      1.53628      5.25993     11.34467        -0.010418      0.029066     -0.000160
      8.45678      1.28901      6.42603         0.019110      0.042793     -0.014629
     -1.48701     10.66520      8.25158        -0.030269     -0.019399      0.006106
      5.43513      6.71070      3.37795        -0.042241     -0.049987     -0.026943
     -3.01933      8.00974      8.13830        -0.006319      0.015752     -0.019969
      3.83437      4.09749      3.37101         0.041740      0.066900      0.008209
      3.18907      7.88358     11.32534         0.006034     -0.017412     -0.012603
      9.97480      3.94421      6.56227        -0.011275     -0.024569      0.023132
     -3.66755     11.88109     13.12702        -0.000066      0.002714     -0.008007
     -1.51566      2.77227     13.03521        -0.009746      0.007082      0.011916
      5.38528      9.18474     13.21639         0.000781     -0.011071      0.025002
     -5.25503      9.17698      1.63645        -0.033803     -0.000156     -0.001825
      1.57421      2.77048      1.52397        -0.011622     -0.029682     -0.027831
     10.63441      0.08788      1.55151        -0.032487      0.015280     -0.006497
     -1.51304      5.27848      8.18318        -0.006177     -0.019584      0.001781
      3.15633      7.85993      8.25084        -0.005792      0.022892     -0.008019
     10.01262      3.92242      3.39543        -0.002530      0.000210     -0.036501
      5.34992      1.37120      3.38414        -0.005473     -0.022388      0.010267
      1.65434     10.64292     11.28128        -0.004391      0.006205     -0.019001
     -3.04632      8.04860     11.29079         0.004367      0.007948      0.017295
      8.48086      6.66947      6.51254        -0.004736      0.010941      0.037110
      3.82012      4.11223      6.48533        -0.019667     -0.066209     -0.013707
     -1.49834      2.70072      1.61816        -0.023920      0.024164      0.002191
     -1.43883     10.74416     11.37358        -0.012038     -0.002360      0.018075
     -1.48327      5.31606     11.39079        -0.004795     -0.004995     -0.007370
      5.39201      1.32205      6.48400        -0.021396      0.017283     -0.024923
      5.44998      9.20843      1.72101         0.006517      0.008833     -0.001563
      5.43326      6.76373      6.53154         0.008792      0.016389      0.008535
     -3.69374     11.83399      1.59153         0.005158      0.011434      0.005328
      1.53684      5.16989      8.21903         0.003892      0.014956     -0.017791
      1.57682     10.63827      8.18777         0.036415     -0.047739      0.001700
      8.41551      1.23127      3.29694         0.010288      0.027583     -0.009490
      8.47491      9.26819     13.08217         0.007606      0.014773     -0.011791
      8.44833      6.64161      3.30025        -0.005731     -0.037636     -0.007568
     10.67072      0.15507     13.09038         0.007852      0.011410      0.025109
      1.55214      2.79491     12.99798        -0.002170     -0.015044      0.008383
     11.78911      1.32779      1.92395         0.008056     -0.001459      0.023282
     -1.89452      9.33748     11.68810         0.001876      0.002709      0.007052
      0.00982      5.50667     11.86438         0.013919      0.002608      0.006914
     -1.83256      6.94405      7.96020         0.011761      0.019589      0.003176
      1.97341      6.60129      7.95095         0.004621      0.013421     -0.012502
      6.89016      1.56031      6.83397        -0.000268      0.007707      0.026256
      4.89284     10.87112     13.13314         0.002675      0.004333      0.021095
      6.86136      9.61912      2.11576         0.024795     -0.017491      0.029656
     -4.81502     10.63850     12.74975        -0.006923     -0.001109     -0.028197
      8.86585      2.63834      2.97634        -0.001169     -0.015028     -0.016856
      5.00596      5.34054      6.86417         0.021164      0.002536      0.014869
      5.04144      3.03856      3.34190         0.010367      0.009024      0.028004
      2.02096      8.99397     11.36403        -0.012643      0.003538     -0.017014
      0.07777     10.39412      7.84863         0.002599     -0.001066     -0.031327
      8.78581      5.00321      6.76609        -0.008343     -0.000592     -0.012462
      0.13742      2.45269     12.55190         0.000408      0.004053     -0.024633
      2.03861      1.07190      1.55442        -0.021111      0.008076     -0.013494
      6.95230      6.41061      2.85362        -0.015629      0.018168     -0.019418
     11.39624      3.77051      2.36330         0.013080     -0.007094     -0.004916
     -2.30779     11.78905     12.04355         0.006257      0.003961     -0.007397
     -2.07860      4.18049     12.20473        -0.004236      0.006076      0.002264
     11.21612      4.18558      7.52210         0.001682      0.010855     -0.004044
      4.43179      7.77562      7.05475        -0.017844      0.007492     -0.008483
      4.89151      0.24229      7.46905        -0.012097      0.004532      0.006752
      4.34416      8.15216     12.38436        -0.003731      0.002694      0.004205
      4.95670      8.11407      2.70962        -0.031110     -0.010566      0.031575
      4.29213      0.38949      2.45382        -0.018524      0.009372     -0.009104
     -4.24582      7.76679      7.16081         0.004948     -0.010540     -0.007358
      2.10393      3.91474     12.07104         0.024985     -0.008324     -0.007371
      2.65349      3.75680      2.36609         0.015375     -0.009353     -0.000567
      2.68058     11.67212     12.20523         0.014152     -0.003095      0.000545
      9.00037      7.80502      2.49941         0.031226      0.014732     -0.014677
      2.07323     11.69665      7.17610         0.013388     -0.001384     -0.018103
      2.52805      4.16789      7.65069         0.011233     -0.007675     -0.003736
     -4.42813      8.19365     12.33073        -0.008832      0.001823      0.008881
      9.28603      0.18292      2.64116         0.012719     -0.018183      0.009018
     -0.06384      2.84180      2.09872        -0.000590      0.004607      0.025939
      0.00340     10.96515     11.75976         0.004520      0.002208      0.016986
     -2.20279      6.59336     11.73796         0.008385     -0.002994     -0.002638
      0.15141      4.91392      7.69551         0.005104     -0.002104     -0.017165
      2.33279      9.37823      7.91838         0.006638     -0.005366     -0.001855
      4.62935      2.57557      6.77561        -0.014883      0.025479     -0.017721
      7.03014      9.12774     12.63796         0.005366     -0.001517     -0.005876
      4.49618     10.35970      1.91189         0.003999     -0.002530     -0.002908
      2.46735      1.61505     12.78060         0.008198      0.007431      0.003231
      9.19833      5.38991      2.92196        -0.004343     -0.010514      0.013766
      6.82334      7.04484      7.02993         0.018103     -0.000553      0.007475
      6.97874      1.00435      2.89347         0.016679     -0.002603     -0.027031
     -2.38479      9.49845      7.73361        -0.000033     -0.000853     -0.006118
      2.47112      6.45764     11.74015         0.008644      0.007679      0.000205
      4.46541      5.55469      2.89010         0.027694      0.004505      0.004868
     11.30072      1.46200     12.62542         0.005014     -0.009969     -0.010598
     -4.25718     10.50716      2.08415         0.008782     -0.005084      0.027400
      9.35604      2.44728      6.96196         0.004793      0.012994      0.005602
     -1.58750      2.98362      0.12181         0.006060     -0.007723     -0.016790
     -1.57142     11.00322      9.83132         0.010017     -0.000934      0.002524
     -1.47490      4.97230      9.93005         0.010011     -0.000732      0.012747
      3.76057      7.74249      9.83026         0.012247     -0.008986     -0.011922
      5.25978      0.80751      5.07360         0.028639     -0.014650      0.005697
      5.39875      8.64206      0.31910         0.009476     -0.025988     -0.011167
     -3.15024     11.67295      0.16562         0.007815     -0.023229      0.001514
     10.42059      3.83218      5.02657         0.008120     -0.016147     -0.001564
      5.45227      6.93483      4.97475         0.009394     -0.017992     -0.030110
     -3.48599      8.13940      9.66663        -0.007135      0.010511     -0.004452
      1.53195      4.91587      9.76361        -0.002381      0.000259     -0.000559
      3.28749      4.29722      4.87566        -0.011800      0.033167     -0.006879
     10.11639      0.31578     14.51354        -0.003824      0.015628      0.008651
      8.60124      9.00447     14.58039         0.007639      0.022225     -0.002679
      8.53385      0.98441      4.84009        -0.018261      0.017123     -0.003099
      1.71263     11.18916      9.58378        -0.009337      0.023904      0.018992
      1.58650      3.30910     14.42074        -0.004123      0.017510      0.010145
      8.45390      6.96029      4.76682        -0.022690      0.010788     -0.011478
 -----------------------------------------------------------------------------------
    total drift:                               -0.266119     -0.009629      0.445829


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.67743552 eV

  energy  without entropy=    -1008.67743552  energy(sigma->0) =    -1008.67743552
 
 d Force = 0.6367834E-07[ 0.607E-07, 0.667E-07]  d Energy =-0.2490172E-04 0.250E-04
 d Force =-0.2072413E-04[-0.207E-04,-0.207E-04]  d Ewald  =-0.1493093E-04-0.579E-05


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


    POTLOK:  cpu time      2.2529: real time      2.2584


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


 stress matrix after NEB project (eV)
      0.61434      0.03293     -0.00575
      0.03050      0.52621     -0.08357
     -0.00512     -0.08186      0.45662
  FORCES: max atom, RMS     0.187690    0.033008
  FORCE total and by dimension    0.344610    0.131030
  Stress total and by dimension    0.937324    0.614341


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


    WAVPRE:  cpu time     12.2856: real time     12.3719
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45226.33 KBytes
  max/ min on nodes  :       1618.12        997.84

    ORTHCH:  cpu time      0.1734: real time      0.1738
    POTLOK:  cpu time      2.3029: real time      2.3085
    EDDIAG:  cpu time      0.5180: real time      0.5193
     LOOP+:  cpu time     61.9128: real time     62.1276


--------------------------------------- Ionic step       12  -------------------------------------------




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


    TRIAL :  cpu time      2.0217: real time      2.0268
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0294: real time      2.0344

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.3206567E-04  (-0.8166499E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3820804 magnetization       0.0526104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751425
  Ewald energy   TEWEN  =     -4131.30383450
  -Hartree energ DENC   =    -65327.17554789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85051508
  PAW double counting   =     84533.03789343   -91966.78254909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.83829674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67746386 eV

  energy without entropy =    -1008.67746386  energy(sigma->0) =    -1008.67746386


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




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


    TRIAL :  cpu time      1.9535: real time      1.9584
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9545: real time      1.9598

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1556764E-06  (-0.1544847E-06)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3820804 magnetization       0.0526104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751425
  Ewald energy   TEWEN  =     -4131.30383450
  -Hartree energ DENC   =    -65327.17554789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85051508
  PAW double counting   =     84533.03789343   -91966.78254909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.83829690
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67746402 eV

  energy without entropy =    -1008.67746402  energy(sigma->0) =    -1008.67746402


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




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


    TRIAL :  cpu time      1.6731: real time      1.6773
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6742: real time      1.6787

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1123408E-07  (-0.1209040E-07)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3820804 magnetization       0.0526104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751425
  Ewald energy   TEWEN  =     -4131.30383450
  -Hartree energ DENC   =    -65327.17554789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85051508
  PAW double counting   =     84533.03789343   -91966.78254909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.83829691
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67746403 eV

  energy without entropy =    -1008.67746403  energy(sigma->0) =    -1008.67746403


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




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


    TRIAL :  cpu time      1.6508: real time      1.6550
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6520: real time      1.6563

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.6300979E-08  (-0.4769313E-08)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3820804 magnetization       0.0526104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751425
  Ewald energy   TEWEN  =     -4131.30383450
  -Hartree energ DENC   =    -65327.17554789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85051508
  PAW double counting   =     84533.03789343   -91966.78254909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.83829692
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67746403 eV

  energy without entropy =    -1008.67746403  energy(sigma->0) =    -1008.67746403


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




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


    TRIAL :  cpu time      1.6740: real time      1.6782
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1528: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      1.8280: real time      1.8328

 eigenvalue-minimisations  :  1090
 total energy-change (2. order) :-0.1731678E-08  (-0.2685162E-08)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3840440 magnetization       0.0526035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751425
  Ewald energy   TEWEN  =     -4131.30383450
  -Hartree energ DENC   =    -65327.17554789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85051508
  PAW double counting   =     84533.03789343   -91966.78254909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.83829692
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67746404 eV

  energy without entropy =    -1008.67746404  energy(sigma->0) =    -1008.67746404


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4774: real time      0.4786
    SETDIJ:  cpu time      1.7923: real time      1.7966
    TRIAL :  cpu time      2.0780: real time      2.0834
    CORREC:  cpu time      3.1914: real time      3.1994
    CHARGE:  cpu time      0.1900: real time      0.1905
    --------------------------------------------
      LOOP:  cpu time      7.7299: real time      7.7497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3316074E-04  (-0.2379729E-04)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3827700 magnetization       0.0526399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751425
  Ewald energy   TEWEN  =     -4131.30383450
  -Hartree energ DENC   =    -65327.81613128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.87311512
  PAW double counting   =     84533.68400199   -91967.53625806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.11268000
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67743088 eV

  energy without entropy =    -1008.67743088  energy(sigma->0) =    -1008.67743088


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5052: real time      0.5064
    SETDIJ:  cpu time      1.8137: real time      1.8180
    TRIAL :  cpu time      1.9166: real time      1.9216
    CORREC:  cpu time      3.2239: real time      3.2319
    CHARGE:  cpu time      0.1544: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.6146: real time      7.6341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2980483E-04  (-0.1382306E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3828745 magnetization       0.0526438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751425
  Ewald energy   TEWEN  =     -4131.30383450
  -Hartree energ DENC   =    -65327.57057996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86359529
  PAW double counting   =     84533.39092846   -91967.12186394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.47006188
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67746068 eV

  energy without entropy =    -1008.67746068  energy(sigma->0) =    -1008.67746068


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4671: real time      0.4683
    SETDIJ:  cpu time      1.8530: real time      1.8574
    TRIAL :  cpu time      1.9424: real time      1.9475
    CORREC:  cpu time      3.2344: real time      3.2425
    EDDIAG:  cpu time      0.5254: real time      0.5267
    CHARGE:  cpu time      0.1620: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time      8.1854: real time      8.2060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1880981E-06  (-0.2305087E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3823161 magnetization       0.0526525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751425
  Ewald energy   TEWEN  =     -4131.30383450
  -Hartree energ DENC   =    -65327.58048391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.86411525
  PAW double counting   =     84533.39960181   -91967.14457885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.44663652
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67746087 eV

  energy without entropy =    -1008.67746087  energy(sigma->0) =    -1008.67746087


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


  average scaling for gradient   0.8232


 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 -85.8161       2 -53.8248       3 -54.2197       4 -54.2046       5 -53.9714
       6 -51.6963       7 -52.2367       8 -51.9574       9 -51.7202      10-106.0147
      11-105.8691      12-105.4431      13-105.8810      14-105.5163      15-105.9897
      16-104.7644      17-105.6385      18-105.3660      19-105.7439      20-105.6788
      21-105.3636      22-104.7682      23-105.7779      24 -84.9128      25 -85.5247
      26 -85.2150      27 -86.1111      28 -85.4382      29 -85.2403      30 -85.0577
      31 -85.2362      32 -86.0653      33 -85.5351      34 -84.8913      35 -85.2217
      36 -85.0346      37 -85.4248      38-125.3184      39-125.5258      40-126.2440
      41-123.5162      42-125.3987      43-126.8917      44-125.2676      45-125.5752
      46-125.3019      47-125.5431      48-125.4231      49-124.1933      50-123.9630
      51-126.8629      52-123.5343      53-125.5684      54-125.2768      55-126.2365
      56-125.0693      57-125.5979      58-125.3661      59-123.4554      60-125.3286
      61-126.7886      62-123.8129      63-126.3331      64-125.3897      65-123.4354
      66-126.2546      67-124.0619      68-125.3357      69-125.3902      70-126.7728
      71-125.3899      72-125.0551      73-125.6039      74-125.1087      75-125.5453
      76-125.3405      77-125.0501      78-125.9216      79-125.9909      80-125.0573
      81-125.6415      82-125.6444      83-125.3264      84-125.0389      85-125.5795
      86-125.0958      87-125.0340      88-125.3583      89-125.2855      90-125.3195
      91-125.1212      92-125.2962      93-126.6200      94-125.1724      95-123.8159
      96-125.9641      97-125.4601      98-125.3578      99-123.7168     100-126.3551
     101-123.6788     102-126.2856     103-124.2200     104-125.3312     105-125.2745
     106-126.6428     107-125.9295     108-125.4580     109-125.1907
 
 
 
 E-fermi :   1.1481     XC(G=0):  -6.4970     alpha+bet : -5.9056

 Fermi energy:         1.1480843028

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1677      1.00000
      2    -140.1520      1.00000
      3    -139.9212      1.00000
      4    -139.7727      1.00000
      5    -138.1739      1.00000
      6    -137.8937      1.00000
      7    -137.6547      1.00000
      8    -137.6290      1.00000
      9    -113.1251      1.00000
     10    -106.8381      1.00000
     11    -106.8140      1.00000
     12    -106.7042      1.00000
     13    -106.6930      1.00000
     14    -106.6030      1.00000
     15    -106.5679      1.00000
     16    -106.5023      1.00000
     17    -106.4618      1.00000
     18    -106.3394      1.00000
     19    -106.2656      1.00000
     20    -106.1885      1.00000
     21    -106.1864      1.00000
     22    -105.5923      1.00000
     23    -105.5875      1.00000
     24     -94.4173      1.00000
     25     -94.4015      1.00000
     26     -94.3996      1.00000
     27     -94.3846      1.00000
     28     -94.3355      1.00000
     29     -94.3200      1.00000
     30     -94.1626      1.00000
     31     -94.1521      1.00000
     32     -94.1047      1.00000
     33     -94.0126      1.00000
     34     -94.0021      1.00000
     35     -93.9523      1.00000
     36     -92.4209      1.00000
     37     -92.3784      1.00000
     38     -92.3661      1.00000
     39     -92.1401      1.00000
     40     -92.1003      1.00000
     41     -92.0854      1.00000
     42     -91.9133      1.00000
     43     -91.8890      1.00000
     44     -91.8520      1.00000
     45     -91.8412      1.00000
     46     -91.8269      1.00000
     47     -91.8166      1.00000
     48     -69.0504      1.00000
     49     -69.0398      1.00000
     50     -69.0097      1.00000
     51     -66.5783      1.00000
     52     -66.5664      1.00000
     53     -66.5577      1.00000
     54     -66.5530      1.00000
     55     -66.5419      1.00000
     56     -66.5339      1.00000
     57     -66.4465      1.00000
     58     -66.4354      1.00000
     59     -66.4345      1.00000
     60     -66.4240      1.00000
     61     -66.4179      1.00000
     62     -66.4066      1.00000
     63     -66.3549      1.00000
     64     -66.3378      1.00000
     65     -66.3224      1.00000
     66     -66.3006      1.00000
     67     -66.2977      1.00000
     68     -66.2686      1.00000
     69     -66.2588      1.00000
     70     -66.2322      1.00000
     71     -66.2144      1.00000
     72     -66.2020      1.00000
     73     -66.2015      1.00000
     74     -66.1557      1.00000
     75     -66.0962      1.00000
     76     -66.0760      1.00000
     77     -66.0329      1.00000
     78     -66.0213      1.00000
     79     -66.0051      1.00000
     80     -65.9587      1.00000
     81     -65.9440      1.00000
     82     -65.9422      1.00000
     83     -65.9230      1.00000
     84     -65.9197      1.00000
     85     -65.8856      1.00000
     86     -65.8838      1.00000
     87     -65.3618      1.00000
     88     -65.3589      1.00000
     89     -65.3249      1.00000
     90     -65.3175      1.00000
     91     -65.2743      1.00000
     92     -65.2710      1.00000
     93     -25.6836      1.00000
     94     -25.3717      1.00000
     95     -24.9727      1.00000
     96     -24.9573      1.00000
     97     -24.9416      1.00000
     98     -24.8897      1.00000
     99     -24.6699      1.00000
    100     -24.6437      1.00000
    101     -24.5352      1.00000
    102     -24.5058      1.00000
    103     -24.3459      1.00000
    104     -24.3095      1.00000
    105     -24.2013      1.00000
    106     -24.1690      1.00000
    107     -23.9344      1.00000
    108     -23.3513      1.00000
    109     -23.3229      1.00000
    110     -23.1746      1.00000
    111     -23.1258      1.00000
    112     -22.9486      1.00000
    113     -22.8931      1.00000
    114     -22.8554      1.00000
    115     -22.6860      1.00000
    116     -22.6476      1.00000
    117     -22.5942      1.00000
    118     -22.5583      1.00000
    119     -22.4929      1.00000
    120     -22.4659      1.00000
    121     -22.3797      1.00000
    122     -22.3337      1.00000
    123     -22.2629      1.00000
    124     -22.2498      1.00000
    125     -22.2452      1.00000
    126     -22.2143      1.00000
    127     -22.1943      1.00000
    128     -22.1713      1.00000
    129     -22.1471      1.00000
    130     -22.0543      1.00000
    131     -22.0287      1.00000
    132     -21.9992      1.00000
    133     -21.9817      1.00000
    134     -21.9814      1.00000
    135     -21.9760      1.00000
    136     -21.9532      1.00000
    137     -21.9404      1.00000
    138     -21.9161      1.00000
    139     -21.9080      1.00000
    140     -21.8891      1.00000
    141     -21.8838      1.00000
    142     -21.8633      1.00000
    143     -21.8405      1.00000
    144     -21.8100      1.00000
    145     -21.8006      1.00000
    146     -21.7644      1.00000
    147     -21.7517      1.00000
    148     -21.7440      1.00000
    149     -21.7263      1.00000
    150     -21.6957      1.00000
    151     -21.6803      1.00000
    152     -21.6506      1.00000
    153     -20.9921      1.00000
    154     -20.7340      1.00000
    155     -20.5580      1.00000
    156     -20.4521      1.00000
    157     -20.3052      1.00000
    158     -20.2593      1.00000
    159     -20.0315      1.00000
    160     -19.9930      1.00000
    161     -19.8237      1.00000
    162     -19.7487      1.00000
    163     -19.7199      1.00000
    164     -19.5418      1.00000
    165     -14.1272      1.00000
    166     -13.3504      1.00000
    167     -13.2723      1.00000
    168     -13.1992      1.00000
    169     -13.0341      1.00000
    170     -12.6038      1.00000
    171     -12.2085      1.00000
    172     -12.1481      1.00000
    173     -12.0954      1.00000
    174     -12.0641      1.00000
    175     -11.8311      1.00000
    176     -11.7949      1.00000
    177     -11.7784      1.00000
    178     -11.5240      1.00000
    179     -11.3920      1.00000
    180     -10.8451      1.00000
    181     -10.7881      1.00000
    182     -10.7632      1.00000
    183     -10.7009      1.00000
    184     -10.4511      1.00000
    185     -10.2888      1.00000
    186     -10.2519      1.00000
    187     -10.1812      1.00000
    188     -10.1532      1.00000
    189     -10.0349      1.00000
    190     -10.0006      1.00000
    191      -9.9226      1.00000
    192      -9.8809      1.00000
    193      -9.7908      1.00000
    194      -9.7645      1.00000
    195      -9.7091      1.00000
    196      -9.5699      1.00000
    197      -9.5293      1.00000
    198      -9.5077      1.00000
    199      -9.3788      1.00000
    200      -9.3574      1.00000
    201      -9.2798      1.00000
    202      -9.2552      1.00000
    203      -9.1360      1.00000
    204      -9.1316      1.00000
    205      -9.0548      1.00000
    206      -9.0357      1.00000
    207      -8.9861      1.00000
    208      -8.9100      1.00000
    209      -8.9028      1.00000
    210      -8.8749      1.00000
    211      -8.8460      1.00000
    212      -8.8339      1.00000
    213      -8.7855      1.00000
    214      -8.7619      1.00000
    215      -8.7216      1.00000
    216      -8.6586      1.00000
    217      -8.5907      1.00000
    218      -8.5246      1.00000
    219      -8.4987      1.00000
    220      -8.4452      1.00000
    221      -8.4300      1.00000
    222      -8.3939      1.00000
    223      -8.2858      1.00000
    224      -8.2289      1.00000
    225      -7.9647      1.00000
    226      -7.7601      1.00000
    227      -7.6106      1.00000
    228      -7.5360      1.00000
    229      -7.4336      1.00000
    230      -7.3843      1.00000
    231      -7.3417      1.00000
    232      -7.2353      1.00000
    233      -7.1548      1.00000
    234      -7.1401      1.00000
    235      -7.0365      1.00000
    236      -7.0111      1.00000
    237      -6.9834      1.00000
    238      -6.9177      1.00000
    239      -6.8495      1.00000
    240      -6.8157      1.00000
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    243      -6.6353      1.00000
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    262      -6.1606      1.00000
    263      -6.1355      1.00000
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    266      -5.9696      1.00000
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    271      -5.8476      1.00000
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    273      -5.8198      1.00000
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    275      -5.7584      1.00000
    276      -5.7100      1.00000
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    280      -5.4944      1.00000
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    288      -5.3299      1.00000
    289      -5.2816      1.00000
    290      -5.2691      1.00000
    291      -5.2473      1.00000
    292      -5.2257      1.00000
    293      -5.1932      1.00000
    294      -5.1858      1.00000
    295      -5.1582      1.00000
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    299      -5.1050      1.00000
    300      -5.1012      1.00000
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    302      -5.0443      1.00000
    303      -5.0301      1.00000
    304      -5.0244      1.00000
    305      -4.9920      1.00000
    306      -4.9632      1.00000
    307      -4.9474      1.00000
    308      -4.9190      1.00000
    309      -4.8718      1.00000
    310      -4.8586      1.00000
    311      -4.8371      1.00000
    312      -4.7776      1.00000
    313      -4.6979      1.00000
    314      -4.6764      1.00000
    315      -4.6571      1.00000
    316      -4.5982      1.00000
    317      -4.5769      1.00000
    318      -4.5423      1.00000
    319      -4.5162      1.00000
    320      -4.4786      1.00000
    321      -4.4753      1.00000
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    381       0.3322      1.00000
    382       0.3779      1.00000
    383       0.3840      1.00000
    384       0.4284      1.00000
    385       0.4945      1.00000
    386       2.0957      0.00000
    387       3.3814      0.00000
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    460       7.6990      0.00000
    461       7.7017      0.00000
    462       7.7214      0.00000
    463       7.7312      0.00000
    464       7.7669      0.00000
    465       7.8134      0.00000
    466       7.8376      0.00000
    467       7.8462      0.00000
    468       7.8759      0.00000
    469       7.8995      0.00000
    470       7.9309      0.00000
    471       7.9499      0.00000
    472       7.9812      0.00000
    473       8.0273      0.00000
    474       8.0565      0.00000
    475       8.0712      0.00000
    476       8.0914      0.00000
    477       8.1110      0.00000
    478       8.1336      0.00000
    479       8.1568      0.00000
    480       8.2153      0.00000
    481       8.2378      0.00000
    482       8.2510      0.00000
    483       8.3020      0.00000
    484       8.3154      0.00000
    485       8.3576      0.00000
    486       8.3655      0.00000
    487       8.4148      0.00000
    488       8.4493      0.00000
    489       8.4919      0.00000
    490       8.5190      0.00000
    491       8.5487      0.00000
    492       8.5979      0.00000
    493       8.6149      0.00000
    494       8.6579      0.00000
    495       8.6698      0.00000
    496       8.7146      0.00000
    497       8.7546      0.00000
    498       8.7655      0.00000
    499       8.8003      0.00000
    500       8.8225      0.00000
    501       8.8491      0.00000
    502       8.8797      0.00000
    503       8.9160      0.00000
    504       8.9220      0.00000
    505       8.9358      0.00000
    506       8.9644      0.00000
    507       8.9889      0.00000
    508       9.0170      0.00000
    509       9.0613      0.00000
    510       9.1449      0.00000
    511       9.1965      0.00000
    512       9.2036      0.00000
    513       9.2212      0.00000
    514       9.2589      0.00000
    515       9.2982      0.00000
    516       9.3213      0.00000
    517       9.3487      0.00000
    518       9.3637      0.00000
    519       9.3961      0.00000
    520       9.4387      0.00000
 Fermi energy:         1.1480843028

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1677      1.00000
      2    -140.1519      1.00000
      3    -139.9210      1.00000
      4    -139.7725      1.00000
      5    -138.1739      1.00000
      6    -137.8937      1.00000
      7    -137.6547      1.00000
      8    -137.6290      1.00000
      9    -113.0708      1.00000
     10    -106.8381      1.00000
     11    -106.8140      1.00000
     12    -106.7043      1.00000
     13    -106.6930      1.00000
     14    -106.6031      1.00000
     15    -106.5680      1.00000
     16    -106.5023      1.00000
     17    -106.4618      1.00000
     18    -106.3394      1.00000
     19    -106.2656      1.00000
     20    -106.1885      1.00000
     21    -106.1864      1.00000
     22    -105.5923      1.00000
     23    -105.5875      1.00000
     24     -94.4173      1.00000
     25     -94.4015      1.00000
     26     -94.3996      1.00000
     27     -94.3846      1.00000
     28     -94.3355      1.00000
     29     -94.3200      1.00000
     30     -94.1624      1.00000
     31     -94.1519      1.00000
     32     -94.1044      1.00000
     33     -94.0126      1.00000
     34     -94.0022      1.00000
     35     -93.9523      1.00000
     36     -92.4206      1.00000
     37     -92.3779      1.00000
     38     -92.3659      1.00000
     39     -92.1401      1.00000
     40     -92.1003      1.00000
     41     -92.0854      1.00000
     42     -91.9133      1.00000
     43     -91.8890      1.00000
     44     -91.8520      1.00000
     45     -91.8411      1.00000
     46     -91.8269      1.00000
     47     -91.8166      1.00000
     48     -69.0511      1.00000
     49     -68.9858      1.00000
     50     -68.9612      1.00000
     51     -66.5783      1.00000
     52     -66.5664      1.00000
     53     -66.5577      1.00000
     54     -66.5530      1.00000
     55     -66.5419      1.00000
     56     -66.5339      1.00000
     57     -66.4466      1.00000
     58     -66.4354      1.00000
     59     -66.4345      1.00000
     60     -66.4240      1.00000
     61     -66.4179      1.00000
     62     -66.4066      1.00000
     63     -66.3551      1.00000
     64     -66.3380      1.00000
     65     -66.3225      1.00000
     66     -66.3010      1.00000
     67     -66.2977      1.00000
     68     -66.2686      1.00000
     69     -66.2588      1.00000
     70     -66.2322      1.00000
     71     -66.2144      1.00000
     72     -66.2020      1.00000
     73     -66.2015      1.00000
     74     -66.1557      1.00000
     75     -66.0962      1.00000
     76     -66.0760      1.00000
     77     -66.0329      1.00000
     78     -66.0213      1.00000
     79     -66.0051      1.00000
     80     -65.9587      1.00000
     81     -65.9440      1.00000
     82     -65.9422      1.00000
     83     -65.9230      1.00000
     84     -65.9197      1.00000
     85     -65.8856      1.00000
     86     -65.8838      1.00000
     87     -65.3618      1.00000
     88     -65.3589      1.00000
     89     -65.3249      1.00000
     90     -65.3175      1.00000
     91     -65.2743      1.00000
     92     -65.2710      1.00000
     93     -25.6837      1.00000
     94     -25.3719      1.00000
     95     -24.9746      1.00000
     96     -24.9587      1.00000
     97     -24.9422      1.00000
     98     -24.8898      1.00000
     99     -24.6725      1.00000
    100     -24.6445      1.00000
    101     -24.5365      1.00000
    102     -24.5073      1.00000
    103     -24.3460      1.00000
    104     -24.3096      1.00000
    105     -24.2013      1.00000
    106     -24.1690      1.00000
    107     -23.9345      1.00000
    108     -23.3515      1.00000
    109     -23.3229      1.00000
    110     -23.1817      1.00000
    111     -23.1261      1.00000
    112     -22.9489      1.00000
    113     -22.8931      1.00000
    114     -22.8555      1.00000
    115     -22.6867      1.00000
    116     -22.6486      1.00000
    117     -22.5997      1.00000
    118     -22.5586      1.00000
    119     -22.4956      1.00000
    120     -22.4675      1.00000
    121     -22.3801      1.00000
    122     -22.3338      1.00000
    123     -22.2639      1.00000
    124     -22.2501      1.00000
    125     -22.2475      1.00000
    126     -22.2202      1.00000
    127     -22.2143      1.00000
    128     -22.1715      1.00000
    129     -22.1490      1.00000
    130     -22.0575      1.00000
    131     -22.0290      1.00000
    132     -21.9995      1.00000
    133     -21.9819      1.00000
    134     -21.9816      1.00000
    135     -21.9765      1.00000
    136     -21.9538      1.00000
    137     -21.9406      1.00000
    138     -21.9164      1.00000
    139     -21.9082      1.00000
    140     -21.8894      1.00000
    141     -21.8859      1.00000
    142     -21.8635      1.00000
    143     -21.8408      1.00000
    144     -21.8101      1.00000
    145     -21.8014      1.00000
    146     -21.7652      1.00000
    147     -21.7518      1.00000
    148     -21.7440      1.00000
    149     -21.7264      1.00000
    150     -21.6957      1.00000
    151     -21.6803      1.00000
    152     -21.6506      1.00000
    153     -21.0128      1.00000
    154     -20.7340      1.00000
    155     -20.5580      1.00000
    156     -20.4521      1.00000
    157     -20.3270      1.00000
    158     -20.2673      1.00000
    159     -20.0315      1.00000
    160     -19.9931      1.00000
    161     -19.8237      1.00000
    162     -19.7487      1.00000
    163     -19.7199      1.00000
    164     -19.5418      1.00000
    165     -14.1274      1.00000
    166     -13.3547      1.00000
    167     -13.2725      1.00000
    168     -13.1999      1.00000
    169     -13.0343      1.00000
    170     -12.6043      1.00000
    171     -12.2105      1.00000
    172     -12.1496      1.00000
    173     -12.0964      1.00000
    174     -12.0655      1.00000
    175     -11.8314      1.00000
    176     -11.7955      1.00000
    177     -11.7787      1.00000
    178     -11.5242      1.00000
    179     -11.3921      1.00000
    180     -10.8453      1.00000
    181     -10.7891      1.00000
    182     -10.7652      1.00000
    183     -10.7015      1.00000
    184     -10.4517      1.00000
    185     -10.2905      1.00000
    186     -10.2529      1.00000
    187     -10.1824      1.00000
    188     -10.1545      1.00000
    189     -10.0353      1.00000
    190     -10.0013      1.00000
    191      -9.9246      1.00000
    192      -9.8822      1.00000
    193      -9.7914      1.00000
    194      -9.7653      1.00000
    195      -9.7125      1.00000
    196      -9.5707      1.00000
    197      -9.5308      1.00000
    198      -9.5090      1.00000
    199      -9.3804      1.00000
    200      -9.3576      1.00000
    201      -9.2806      1.00000
    202      -9.2560      1.00000
    203      -9.1366      1.00000
    204      -9.1324      1.00000
    205      -9.0556      1.00000
    206      -9.0361      1.00000
    207      -8.9870      1.00000
    208      -8.9104      1.00000
    209      -8.9035      1.00000
    210      -8.8751      1.00000
    211      -8.8463      1.00000
    212      -8.8343      1.00000
    213      -8.7857      1.00000
    214      -8.7636      1.00000
    215      -8.7219      1.00000
    216      -8.6588      1.00000
    217      -8.5910      1.00000
    218      -8.5251      1.00000
    219      -8.4991      1.00000
    220      -8.4462      1.00000
    221      -8.4303      1.00000
    222      -8.3950      1.00000
    223      -8.2864      1.00000
    224      -8.2291      1.00000
    225      -7.9651      1.00000
    226      -7.7706      1.00000
    227      -7.6108      1.00000
    228      -7.5403      1.00000
    229      -7.4342      1.00000
    230      -7.3847      1.00000
    231      -7.3424      1.00000
    232      -7.2439      1.00000
    233      -7.1650      1.00000
    234      -7.1410      1.00000
    235      -7.0370      1.00000
    236      -7.0151      1.00000
    237      -6.9852      1.00000
    238      -6.9253      1.00000
    239      -6.8500      1.00000
    240      -6.8159      1.00000
    241      -6.7135      1.00000
    242      -6.6876      1.00000
    243      -6.6383      1.00000
    244      -6.6035      1.00000
    245      -6.5932      1.00000
    246      -6.5633      1.00000
    247      -6.5419      1.00000
    248      -6.5307      1.00000
    249      -6.5099      1.00000
    250      -6.4884      1.00000
    251      -6.4767      1.00000
    252      -6.4667      1.00000
    253      -6.4107      1.00000
    254      -6.3980      1.00000
    255      -6.3784      1.00000
    256      -6.3669      1.00000
    257      -6.3576      1.00000
    258      -6.3183      1.00000
    259      -6.2987      1.00000
    260      -6.2578      1.00000
    261      -6.2203      1.00000
    262      -6.1612      1.00000
    263      -6.1368      1.00000
    264      -6.1301      1.00000
    265      -6.0836      1.00000
    266      -5.9702      1.00000
    267      -5.9341      1.00000
    268      -5.9109      1.00000
    269      -5.8697      1.00000
    270      -5.8562      1.00000
    271      -5.8483      1.00000
    272      -5.8232      1.00000
    273      -5.8204      1.00000
    274      -5.8016      1.00000
    275      -5.7594      1.00000
    276      -5.7105      1.00000
    277      -5.7006      1.00000
    278      -5.5413      1.00000
    279      -5.5265      1.00000
    280      -5.4978      1.00000
    281      -5.4702      1.00000
    282      -5.4619      1.00000
    283      -5.4470      1.00000
    284      -5.4001      1.00000
    285      -5.3712      1.00000
    286      -5.3528      1.00000
    287      -5.3426      1.00000
    288      -5.3311      1.00000
    289      -5.2827      1.00000
    290      -5.2701      1.00000
    291      -5.2486      1.00000
    292      -5.2281      1.00000
    293      -5.1950      1.00000
    294      -5.1865      1.00000
    295      -5.1584      1.00000
    296      -5.1449      1.00000
    297      -5.1231      1.00000
    298      -5.1124      1.00000
    299      -5.1059      1.00000
    300      -5.1022      1.00000
    301      -5.0640      1.00000
    302      -5.0447      1.00000
    303      -5.0315      1.00000
    304      -5.0259      1.00000
    305      -4.9934      1.00000
    306      -4.9660      1.00000
    307      -4.9514      1.00000
    308      -4.9309      1.00000
    309      -4.8980      1.00000
    310      -4.8721      1.00000
    311      -4.8448      1.00000
    312      -4.7795      1.00000
    313      -4.6985      1.00000
    314      -4.6774      1.00000
    315      -4.6577      1.00000
    316      -4.5989      1.00000
    317      -4.5863      1.00000
    318      -4.5492      1.00000
    319      -4.5234      1.00000
    320      -4.4895      1.00000
    321      -4.4787      1.00000
    322      -4.4326      1.00000
    323      -4.3674      1.00000
    324      -4.3498      1.00000
    325      -4.3114      1.00000
    326      -4.2842      1.00000
    327      -4.2729      1.00000
    328      -4.2313      1.00000
    329      -4.2167      1.00000
    330      -4.2008      1.00000
    331      -4.1829      1.00000
    332      -4.1522      1.00000
    333      -4.1118      1.00000
    334      -4.0819      1.00000
    335      -4.0715      1.00000
    336      -4.0475      1.00000
    337      -4.0365      1.00000
    338      -4.0292      1.00000
    339      -4.0023      1.00000
    340      -3.9871      1.00000
    341      -3.9617      1.00000
    342      -3.9236      1.00000
    343      -3.8997      1.00000
    344      -3.8893      1.00000
    345      -3.8759      1.00000
    346      -3.8459      1.00000
    347      -3.8345      1.00000
    348      -3.8248      1.00000
    349      -3.7972      1.00000
    350      -3.7889      1.00000
    351      -3.7621      1.00000
    352      -3.7298      1.00000
    353      -3.6771      1.00000
    354      -3.6486      1.00000
    355      -3.6219      1.00000
    356      -3.6028      1.00000
    357      -3.5660      1.00000
    358      -3.5211      1.00000
    359      -3.4899      1.00000
    360      -3.4833      1.00000
    361      -3.4103      1.00000
    362      -3.3881      1.00000
    363      -3.3700      1.00000
    364      -3.3611      1.00000
    365      -3.3392      1.00000
    366      -3.2877      1.00000
    367      -3.2507      1.00000
    368      -3.2119      1.00000
    369      -3.1711      1.00000
    370      -3.0685      1.00000
    371      -2.9183      1.00000
    372      -2.8594      1.00000
    373      -2.8565      1.00000
    374      -2.7836      1.00000
    375      -2.6710      1.00000
    376      -2.6182      1.00000
    377      -2.5936      1.00000
    378      -2.5282      1.00000
    379      -2.2023      1.00000
    380      -2.1281      1.00000
    381       0.1651      1.00000
    382       0.2117      1.00000
    383       0.2216      1.00000
    384       0.2370      1.00000
    385       0.3199      1.00000
    386       0.6821      1.00000
    387       3.3336      0.00000
    388       3.9957      0.00000
    389       4.1121      0.00000
    390       4.3862      0.00000
    391       4.4469      0.00000
    392       4.6410      0.00000
    393       4.6918      0.00000
    394       4.7781      0.00000
    395       5.0097      0.00000
    396       5.0470      0.00000
    397       5.1203      0.00000
    398       5.1719      0.00000
    399       5.2778      0.00000
    400       5.3549      0.00000
    401       5.4874      0.00000
    402       5.4927      0.00000
    403       5.5795      0.00000
    404       5.5842      0.00000
    405       5.6332      0.00000
    406       5.7253      0.00000
    407       5.8545      0.00000
    408       5.9368      0.00000
    409       5.9489      0.00000
    410       6.0744      0.00000
    411       6.1163      0.00000
    412       6.2408      0.00000
    413       6.2712      0.00000
    414       6.2774      0.00000
    415       6.3550      0.00000
    416       6.3963      0.00000
    417       6.4623      0.00000
    418       6.4937      0.00000
    419       6.5021      0.00000
    420       6.5578      0.00000
    421       6.5664      0.00000
    422       6.5876      0.00000
    423       6.6597      0.00000
    424       6.6895      0.00000
    425       6.7243      0.00000
    426       6.7440      0.00000
    427       6.7846      0.00000
    428       6.7986      0.00000
    429       6.8145      0.00000
    430       6.8373      0.00000
    431       6.8632      0.00000
    432       6.8835      0.00000
    433       6.9362      0.00000
    434       6.9678      0.00000
    435       6.9781      0.00000
    436       6.9953      0.00000
    437       7.0248      0.00000
    438       7.0363      0.00000
    439       7.0654      0.00000
    440       7.0964      0.00000
    441       7.1147      0.00000
    442       7.1510      0.00000
    443       7.1738      0.00000
    444       7.2064      0.00000
    445       7.2179      0.00000
    446       7.2531      0.00000
    447       7.3010      0.00000
    448       7.3156      0.00000
    449       7.3647      0.00000
    450       7.3787      0.00000
    451       7.4073      0.00000
    452       7.4581      0.00000
    453       7.4801      0.00000
    454       7.5007      0.00000
    455       7.5287      0.00000
    456       7.5390      0.00000
    457       7.5603      0.00000
    458       7.6223      0.00000
    459       7.6678      0.00000
    460       7.6950      0.00000
    461       7.6970      0.00000
    462       7.7090      0.00000
    463       7.7259      0.00000
    464       7.7636      0.00000
    465       7.8090      0.00000
    466       7.8192      0.00000
    467       7.8309      0.00000
    468       7.8709      0.00000
    469       7.8900      0.00000
    470       7.9222      0.00000
    471       7.9389      0.00000
    472       7.9725      0.00000
    473       7.9998      0.00000
    474       8.0493      0.00000
    475       8.0616      0.00000
    476       8.0868      0.00000
    477       8.1032      0.00000
    478       8.1177      0.00000
    479       8.1468      0.00000
    480       8.1874      0.00000
    481       8.2325      0.00000
    482       8.2455      0.00000
    483       8.2888      0.00000
    484       8.3066      0.00000
    485       8.3403      0.00000
    486       8.3569      0.00000
    487       8.4063      0.00000
    488       8.4316      0.00000
    489       8.4631      0.00000
    490       8.5130      0.00000
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    492       8.5550      0.00000
    493       8.6103      0.00000
    494       8.6501      0.00000
    495       8.6609      0.00000
    496       8.7081      0.00000
    497       8.7410      0.00000
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    500       8.8173      0.00000
    501       8.8438      0.00000
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    506       8.9584      0.00000
    507       8.9822      0.00000
    508       9.0050      0.00000
    509       9.0542      0.00000
    510       9.1267      0.00000
    511       9.1856      0.00000
    512       9.1912      0.00000
    513       9.2080      0.00000
    514       9.2436      0.00000
    515       9.2824      0.00000
    516       9.3136      0.00000
    517       9.3319      0.00000
    518       9.3560      0.00000
    519       9.3766      0.00000
    520       9.4264      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
-80.017  15.864 -16.240   0.029   0.012  -0.042   0.024   0.010
 15.864   3.761  -6.477  -0.005  -0.002   0.006  -0.004  -0.002
-16.240  -6.477  15.950  -0.009  -0.001   0.002  -0.005  -0.000
  0.029  -0.005  -0.009 -72.664  -0.010  -0.001 -63.367  -0.009
  0.012  -0.002  -0.001  -0.010 -72.653  -0.003  -0.009 -63.361
 -0.042   0.006   0.002  -0.001  -0.003 -72.675  -0.004  -0.004
  0.024  -0.004  -0.005 -63.367  -0.009  -0.004 -55.308  -0.008
  0.010  -0.002  -0.000  -0.009 -63.361  -0.004  -0.008 -55.306
 -0.036   0.004  -0.001  -0.004  -0.004 -63.379  -0.006  -0.005
  0.015  -0.000   0.016   8.890   0.005   0.036   5.279   0.006
  0.008  -0.000   0.003   0.005   8.933   0.016   0.006   5.325
 -0.016   0.006  -0.024   0.036   0.016   8.914   0.039   0.018
 -0.002  -0.019   0.023  -0.036   0.000   0.030  -0.032   0.000
 -0.010  -0.003   0.006   0.017   0.031   0.000   0.016   0.028
  0.009  -0.009   0.010  -0.019   0.012   0.023  -0.017   0.011
 -0.003  -0.009   0.012   0.000  -0.035   0.008   0.000  -0.032
 -0.006  -0.007   0.010  -0.033  -0.004  -0.040  -0.031  -0.004
 -0.026   0.008   0.034   0.025   0.000  -0.023   0.021   0.000
  0.003   0.001   0.005  -0.010  -0.022   0.000  -0.009  -0.019
 -0.020   0.004   0.015   0.013  -0.010  -0.015   0.012  -0.008
 -0.010   0.004   0.014   0.000   0.025  -0.009   0.000   0.020
 -0.004   0.003   0.009   0.021   0.000   0.026   0.019   0.001
  0.054   0.024  -0.014  -0.003  -0.000   0.003   0.000  -0.000
  0.005   0.005  -0.003  -0.001   0.000  -0.000  -0.003  -0.001
  0.028   0.010  -0.005   0.000   0.004   0.001   0.001   0.003
  0.024   0.011  -0.006  -0.000  -0.003   0.004  -0.000  -0.001
  0.017   0.009  -0.006   0.003   0.002  -0.002   0.005   0.003
 -0.002  -0.001   0.004  -0.004   0.001  -0.011  -0.003   0.001
  0.000   0.000  -0.001  -0.006  -0.009  -0.002  -0.004  -0.007
 -0.000   0.000   0.001  -0.006  -0.004   0.004  -0.004  -0.004
 -0.001   0.000   0.001   0.002  -0.004   0.004   0.002  -0.003
  0.001  -0.000  -0.002   0.004  -0.006  -0.003   0.003  -0.005
 -0.003  -0.001   0.007   0.004  -0.004  -0.005   0.003  -0.003
 -0.001  -0.001  -0.000   0.015   0.000  -0.007   0.012   0.000
  0.003   0.003   0.001   0.008  -0.002   0.019   0.009  -0.002
 -0.001  -0.000  -0.001   0.011   0.015   0.005   0.012   0.017
  0.000   0.000  -0.000   0.008   0.011  -0.009   0.010   0.011
  0.001   0.001  -0.000  -0.006   0.003  -0.009  -0.006   0.005
 -0.002  -0.001  -0.000  -0.009   0.012   0.000  -0.010   0.013
  0.007   0.005   0.003  -0.011   0.008   0.010  -0.011   0.009
  0.002   0.001   0.001  -0.028  -0.000   0.016  -0.031  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.067  15.865 -16.207   0.037   0.013  -0.048   0.033   0.012
 15.865   3.732  -6.569  -0.009  -0.003   0.009  -0.009  -0.003
-16.207  -6.569  15.452   0.013   0.003  -0.012   0.004   0.001
  0.037  -0.009   0.013 -72.611  -0.024  -0.035 -63.319  -0.020
  0.013  -0.003   0.003  -0.024 -72.631  -0.029  -0.020 -63.336
 -0.048   0.009  -0.012  -0.035  -0.029 -72.650  -0.029  -0.024
  0.033  -0.009   0.004 -63.319  -0.020  -0.029 -55.271  -0.017
  0.012  -0.003   0.001  -0.020 -63.336  -0.024  -0.017 -55.284
 -0.042   0.008  -0.007  -0.029  -0.024 -63.352  -0.024  -0.020
  0.040   0.005  -0.038   9.011  -0.012  -0.020   5.376  -0.010
  0.012   0.001  -0.008  -0.012   8.996  -0.016  -0.010   5.364
 -0.033   0.001   0.006  -0.020  -0.016   8.992  -0.015  -0.013
 -0.038   0.008  -0.026  -0.039   0.000   0.033  -0.034   0.000
 -0.026   0.005  -0.009   0.015   0.035   0.000   0.014   0.030
 -0.001   0.002  -0.009  -0.020   0.013   0.023  -0.017   0.011
 -0.031   0.007  -0.016   0.000  -0.039   0.011   0.000  -0.033
 -0.021   0.004  -0.010  -0.037  -0.002  -0.040  -0.032  -0.002
  0.028  -0.010   0.025   0.032   0.001  -0.031   0.028   0.000
  0.023  -0.004   0.004  -0.007  -0.030   0.001  -0.008  -0.028
 -0.001  -0.003   0.009   0.018  -0.011  -0.017   0.016  -0.010
  0.026  -0.007   0.012   0.001   0.032  -0.013   0.000   0.028
  0.017  -0.004   0.006   0.029  -0.003   0.029   0.028  -0.002
 -0.022   0.012  -0.010  -0.023  -0.001   0.029  -0.019  -0.001
 -0.019   0.002  -0.005  -0.000   0.026  -0.001  -0.002   0.023
  0.000   0.004  -0.002  -0.015   0.009   0.010  -0.013   0.008
 -0.022   0.005  -0.007  -0.001  -0.023   0.013  -0.001  -0.019
 -0.013   0.004  -0.005  -0.023   0.007  -0.017  -0.019   0.007
 -0.002  -0.000   0.004  -0.002  -0.001  -0.001  -0.002  -0.001
  0.001   0.000  -0.002  -0.001  -0.002  -0.002  -0.001  -0.001
  0.000  -0.000  -0.001   0.000  -0.002  -0.000   0.001  -0.001
 -0.000  -0.000   0.001   0.001   0.001   0.001   0.001   0.001
  0.001   0.000  -0.002  -0.000  -0.001   0.001  -0.000  -0.001
 -0.004  -0.001   0.009   0.000  -0.001  -0.001   0.000  -0.001
 -0.001  -0.000   0.004   0.002   0.000  -0.000   0.001   0.000
  0.003   0.003  -0.000   0.012   0.002   0.013   0.010   0.002
 -0.001  -0.001  -0.001   0.009   0.012   0.011   0.008   0.011
  0.000  -0.000  -0.001  -0.001   0.010  -0.001  -0.000   0.009
  0.001   0.001  -0.001  -0.006  -0.003  -0.006  -0.005  -0.002
 -0.002  -0.001   0.001  -0.001   0.011  -0.003  -0.001   0.010
  0.007   0.006  -0.001  -0.005   0.008   0.008  -0.004   0.007
  0.002   0.002   0.000  -0.009  -0.000   0.004  -0.009  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.021  -0.001  -0.140  -0.035   0.054   0.150   0.037  -0.057  -0.004  -0.001   0.002   0.088   0.020   0.030   0.041
  0.005  -0.001   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
  0.001  -0.140   0.001   2.093   0.002  -0.075  -0.122  -0.002   0.080   0.004   0.000  -0.002  -0.012   0.044   0.005   0.003
  0.000  -0.035   0.000   0.002   2.005  -0.031  -0.002  -0.028   0.034   0.000   0.002  -0.001   0.003  -0.010  -0.009  -0.009
 -0.001   0.054  -0.001  -0.075  -0.031   2.072   0.080   0.034  -0.101  -0.002  -0.001   0.003  -0.035   0.010   0.023  -0.035
 -0.001   0.150  -0.001  -0.122  -0.002   0.080   0.158   0.002  -0.086  -0.004  -0.000   0.002   0.014  -0.048  -0.006  -0.003
 -0.000   0.037  -0.000  -0.002  -0.028   0.034   0.002   0.058  -0.037  -0.000  -0.001   0.001  -0.003   0.010   0.010   0.010
  0.001  -0.057   0.001   0.080   0.034  -0.101  -0.086  -0.037   0.137   0.002   0.001  -0.003   0.038  -0.011  -0.026   0.038
  0.000  -0.004   0.000   0.004   0.000  -0.002  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.001   0.002  -0.000   0.000
  0.000  -0.001   0.000   0.000   0.002  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001
 -0.000   0.002  -0.000  -0.002  -0.001   0.003   0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.001  -0.001
  0.000   0.088   0.000  -0.012   0.003  -0.035   0.014  -0.003   0.038  -0.001   0.000  -0.001   1.993  -0.001  -0.002  -0.003
  0.000   0.020  -0.000   0.044  -0.010   0.010  -0.048   0.010  -0.011   0.002   0.000   0.000  -0.001   2.003   0.001  -0.002
 -0.000   0.030  -0.000   0.005  -0.009   0.023  -0.006   0.010  -0.026  -0.000  -0.000   0.001  -0.002   0.001   1.996  -0.003
  0.000   0.041   0.000   0.003  -0.009  -0.035  -0.003   0.010   0.038   0.000  -0.001  -0.001  -0.003  -0.002  -0.003   2.002
  0.000   0.034  -0.000  -0.019  -0.045  -0.047   0.021   0.048   0.052  -0.001  -0.001  -0.002  -0.010   0.006   0.000  -0.005
  0.000  -0.002  -0.000  -0.007  -0.001   0.006   0.008   0.001  -0.007  -0.000  -0.000   0.000  -0.004  -0.001  -0.000  -0.001
 -0.000   0.001   0.000  -0.002   0.003  -0.001   0.002  -0.004   0.001  -0.000   0.000  -0.000  -0.001  -0.006  -0.001   0.001
  0.000  -0.002  -0.000  -0.003  -0.000   0.004   0.004   0.000  -0.004  -0.000  -0.000   0.000  -0.000  -0.001  -0.004   0.000
 -0.000  -0.000  -0.000  -0.001  -0.004   0.005   0.001   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.005
  0.000   0.001   0.000  -0.003   0.003  -0.004   0.004  -0.003   0.004  -0.000   0.000  -0.000   0.002  -0.003  -0.001   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  -0.001   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  -0.001  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   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   0.001  -0.000   0.000  -0.001   0.003   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.005   0.001  -0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.003  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.001   0.003  -0.000  -0.002
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.001  -0.003  -0.000
  0.000   0.001   0.000  -0.000   0.002  -0.001   0.000  -0.002   0.001  -0.000   0.000  -0.000   0.000   0.002  -0.001  -0.002
 -0.000  -0.001  -0.000  -0.001   0.000   0.002   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.004  -0.000
  0.001   0.001  -0.000  -0.002   0.000   0.002   0.002   0.000  -0.002  -0.000  -0.000   0.000  -0.001   0.003  -0.000   0.004
  0.000   0.001  -0.000  -0.004   0.001   0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.004  -0.001  -0.001   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   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
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   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  -0.001  -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  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.914   0.001   0.198   0.040  -0.124  -0.216  -0.044   0.135   0.006   0.001  -0.004   0.100   0.024   0.042   0.051
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.198  -0.000  -0.040  -0.007   0.024   0.049   0.007  -0.029  -0.001  -0.000   0.000  -0.031  -0.003  -0.023  -0.004
 -0.000   0.040  -0.000  -0.007  -0.004   0.006   0.007   0.006  -0.008  -0.000   0.000   0.000  -0.001   0.040   0.009  -0.030
 -0.000  -0.124   0.000   0.024   0.006  -0.019  -0.029  -0.008   0.024   0.000   0.000  -0.000   0.040   0.001   0.011   0.016
  0.000  -0.216   0.000   0.049   0.007  -0.029  -0.059  -0.007   0.035   0.002   0.000  -0.001   0.034   0.003   0.025   0.004
  0.000  -0.044   0.000   0.007   0.006  -0.008  -0.007  -0.009   0.010   0.000   0.000  -0.000   0.001  -0.044  -0.010   0.033
 -0.000   0.135  -0.000  -0.029  -0.008   0.024   0.035   0.010  -0.029  -0.001  -0.000   0.001  -0.043  -0.001  -0.012  -0.017
  0.000   0.006  -0.000  -0.001  -0.000   0.000   0.002   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   0.002   0.000  -0.001
 -0.000  -0.004   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000   0.002   0.000   0.000   0.001
  0.000   0.100  -0.001  -0.031  -0.001   0.040   0.034   0.001  -0.043  -0.001  -0.000   0.002  -0.003  -0.002  -0.004  -0.005
  0.000   0.024  -0.000  -0.003   0.040   0.001   0.003  -0.044  -0.001  -0.000   0.002   0.000  -0.002   0.007  -0.001  -0.002
  0.000   0.042  -0.000  -0.023   0.009   0.011   0.025  -0.010  -0.012  -0.001   0.000   0.000  -0.004  -0.001   0.006  -0.002
  0.000   0.051  -0.000  -0.004  -0.030   0.016   0.004   0.033  -0.017  -0.000  -0.001   0.001  -0.005  -0.002  -0.002   0.004
  0.000   0.038  -0.000  -0.039   0.008  -0.020   0.042  -0.009   0.022  -0.001   0.000  -0.001  -0.003  -0.001  -0.001  -0.002
  0.000  -0.005   0.000   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.011   0.001  -0.001   0.001
  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  -0.011   0.000   0.002
  0.000  -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  -0.010   0.001
  0.000  -0.003   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.010
  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  -0.001   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001   0.000   0.001   0.000   0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.002  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.002   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.002
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.003  -0.000
  0.000  -0.000   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.002  -0.001  -0.001
  0.000   0.001  -0.000  -0.001   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.002  -0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.002   0.000   0.002
 -0.000  -0.001  -0.000  -0.002  -0.000   0.001  -0.000   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   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.2795: real time      0.2802
    STRESS:  cpu time      2.8677: real time      2.8748
    FORCOR:  cpu time      0.4599: real time      0.4610
    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   961.25751   961.25751   961.25751
  Ewald   -1385.67157   130.66740 -2876.63647  1051.44163  -286.73129   810.21803
  Hartree 21735.47990 23140.65121 20451.32507  1002.96067  -302.64050   745.87811
  E(xc)   -4581.44206 -4581.57048 -4580.64745     0.30295    -0.18654     0.26097
  Local  -35700.01698-38623.18587-32931.49820 -2058.50355   594.24063 -1555.55484
  n-local   422.90102   426.76884   413.47913    -2.54650     9.88747     2.45101
  augment  3759.50739  3759.80045  3761.81592     1.22300    -0.71643     0.66016
  Kinetic 14788.54664 14786.07976 14801.30846     5.15212   -13.94215    -3.92007
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.56186     0.46881     0.40398     0.03032    -0.08882    -0.00662
  in kB       0.37803     0.31542     0.27180     0.02040    -0.05976    -0.00446
  external pressure =        0.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.30
      direct lattice vectors                 reciprocal lattice vectors
    13.766747043  0.058903959  0.026690780     0.072460220  0.041925051 -0.000415031
    -6.836087265 11.815532502  0.054013781    -0.000360252  0.084428267 -0.000511817
     0.032343745  0.088669647 14.603994932    -0.000131098 -0.000388887  0.068477066

  length of vectors
    13.766898933 13.650707487 14.604299929     0.083715983  0.084430587  0.068478296


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.123E+04 -.729E+03 0.315E+03   -.123E+04 0.735E+03 -.313E+03   0.409E+01 -.641E+01 -.194E+01
   -.193E+03 0.160E+03 -.190E+03   0.197E+03 -.154E+03 0.192E+03   -.375E+01 -.590E+01 -.145E+01
   -.243E+03 0.148E+03 -.165E+03   0.248E+03 -.140E+03 0.167E+03   -.548E+01 -.795E+01 -.222E+01
   0.257E+03 -.175E+03 0.107E+03   -.262E+03 0.167E+03 -.109E+03   0.534E+01 0.825E+01 0.200E+01
   -.940E+02 -.178E+03 0.252E+03   0.919E+02 0.173E+03 -.254E+03   0.209E+01 0.481E+01 0.204E+01
   0.273E+03 -.159E+03 0.178E+03   -.276E+03 0.151E+03 -.177E+03   0.302E+01 0.775E+01 -.145E+01
   0.136E+03 0.188E+03 0.315E+03   -.139E+03 -.194E+03 -.313E+03   0.235E+01 0.617E+01 -.192E+01
   -.298E+03 0.927E+02 -.241E+03   0.301E+03 -.870E+02 0.239E+03   -.281E+01 -.572E+01 0.248E+01
   -.243E+03 0.161E+03 -.241E+03   0.246E+03 -.153E+03 0.240E+03   -.299E+01 -.788E+01 0.140E+01
   -.187E+03 -.125E+03 0.140E+03   0.186E+03 0.123E+03 -.138E+03   0.664E+00 0.135E+01 -.109E+01
   0.286E+03 -.354E+02 0.163E+03   -.286E+03 0.351E+02 -.162E+03   -.379E+00 0.267E+00 -.104E+01
   -.754E+02 0.183E+03 0.167E+03   0.716E+02 -.186E+03 -.171E+03   0.381E+01 0.349E+01 0.383E+01
   -.290E+03 0.394E+02 -.132E+03   0.290E+03 -.393E+02 0.130E+03   0.533E+00 -.719E-01 0.125E+01
   0.796E+02 -.117E+03 -.848E+02   -.761E+02 0.119E+03 0.875E+02   -.350E+01 -.213E+01 -.274E+01
   0.182E+03 0.905E+02 -.794E+02   -.181E+03 -.891E+02 0.785E+02   -.718E+00 -.132E+01 0.884E+00
   -.398E+02 0.287E+03 0.124E+03   0.338E+02 -.285E+03 -.127E+03   0.590E+01 -.219E+01 0.311E+01
   -.232E+03 -.208E+03 0.118E+03   0.235E+03 0.205E+03 -.110E+03   -.371E+01 0.316E+01 -.816E+01
   -.218E+03 -.143E+03 0.275E+03   0.221E+03 0.143E+03 -.268E+03   -.258E+01 0.566E+00 -.769E+01
   -.547E+01 0.349E+03 0.246E+03   0.414E+01 -.342E+03 -.248E+03   0.132E+01 -.731E+01 0.132E+01
   -.196E+01 -.342E+03 -.229E+03   0.407E+01 0.333E+03 0.231E+03   -.212E+01 0.827E+01 -.163E+01
   0.238E+03 0.148E+03 -.275E+03   -.241E+03 -.147E+03 0.267E+03   0.280E+01 -.662E+00 0.809E+01
   0.527E+02 -.277E+03 -.194E+03   -.468E+02 0.275E+03 0.197E+03   -.596E+01 0.195E+01 -.357E+01
   0.160E+03 0.300E+03 -.347E+03   -.162E+03 -.296E+03 0.341E+03   0.226E+01 -.387E+01 0.648E+01
   -.541E+01 -.926E+02 -.656E+02   0.536E+01 0.931E+02 0.658E+02   0.249E-01 -.536E+00 -.177E+00
   -.124E+02 -.130E+03 -.120E+03   0.127E+02 0.128E+03 0.124E+03   -.278E+00 0.160E+01 -.450E+01
   0.148E+03 0.376E+02 -.101E+03   -.151E+03 -.381E+02 0.988E+02   0.354E+01 0.541E+00 0.270E+01
   0.134E+03 0.345E+02 -.784E+02   -.136E+03 -.327E+02 0.747E+02   0.236E+01 -.187E+01 0.389E+01
   0.679E+02 -.306E+02 -.346E+02   -.664E+02 0.327E+02 0.315E+02   -.161E+01 -.221E+01 0.319E+01
   -.701E+02 -.138E+03 -.154E+03   0.714E+02 0.137E+03 0.158E+03   -.127E+01 0.447E+00 -.482E+01
   -.948E+02 0.754E+02 -.653E+02   0.942E+02 -.751E+02 0.651E+02   0.588E+00 -.386E+00 0.275E+00
   0.222E+02 0.153E+03 0.500E+02   -.235E+02 -.153E+03 -.542E+02   0.136E+01 -.905E+00 0.440E+01
   -.132E+03 -.402E+02 0.437E+02   0.134E+03 0.383E+02 -.399E+02   -.248E+01 0.194E+01 -.397E+01
   0.133E+02 0.116E+03 0.123E+03   -.134E+02 -.114E+03 -.127E+03   0.171E+00 -.143E+01 0.466E+01
   0.166E+02 0.104E+03 0.874E+02   -.168E+02 -.104E+03 -.875E+02   0.124E+00 0.524E+00 0.116E+00
   -.155E+03 -.407E+02 0.110E+03   0.158E+03 0.411E+02 -.108E+03   -.348E+01 -.496E+00 -.265E+01
   0.920E+02 -.742E+02 0.875E+02   -.916E+02 0.738E+02 -.873E+02   -.398E+00 0.367E+00 -.265E+00
   -.106E+03 0.136E+02 0.708E+02   0.105E+03 -.155E+02 -.682E+02   0.173E+01 0.197E+01 -.270E+01
   -.157E+03 0.117E+02 -.205E+03   0.160E+03 -.367E+02 0.219E+03   -.317E+01 0.251E+02 -.142E+02
   -.129E+03 0.247E+01 -.285E+03   0.130E+03 -.312E+02 0.301E+03   -.115E+01 0.289E+02 -.154E+02
   0.186E+03 -.135E+03 -.320E+03   -.178E+03 0.148E+03 0.346E+03   -.746E+01 -.124E+02 -.256E+02
   -.228E+03 -.209E+02 0.214E+03   0.249E+03 0.221E+02 -.221E+03   -.208E+02 -.121E+01 0.748E+01
   0.158E+03 -.616E+01 0.156E+03   -.161E+03 0.337E+02 -.169E+03   0.358E+01 -.277E+02 0.131E+02
   0.158E+03 -.142E+03 -.268E+03   -.147E+03 0.157E+03 0.289E+03   -.104E+02 -.151E+02 -.204E+02
   -.784E+02 -.135E+03 0.152E+03   0.105E+03 0.124E+03 -.155E+03   -.264E+02 0.107E+02 0.244E+01
   0.223E+02 -.218E+03 -.240E+03   -.130E+01 0.237E+03 0.259E+03   -.210E+02 -.189E+02 -.186E+02
   0.161E+03 -.136E+02 0.230E+03   -.165E+03 0.381E+02 -.245E+03   0.333E+01 -.246E+02 0.150E+02
   0.129E+03 -.854E+01 0.299E+03   -.131E+03 0.373E+02 -.315E+03   0.125E+01 -.289E+02 0.160E+02
   -.208E+03 0.410E+02 -.336E+03   0.212E+03 -.681E+02 0.352E+03   -.410E+01 0.272E+02 -.159E+02
   -.261E+03 0.536E+02 0.196E+03   0.282E+03 -.507E+02 -.198E+03   -.212E+02 -.285E+01 0.205E+01
   0.209E+03 -.240E+02 -.188E+03   -.228E+03 0.216E+02 0.191E+03   0.189E+02 0.244E+01 -.279E+01
   -.149E+03 0.128E+03 0.226E+03   0.138E+03 -.144E+03 -.246E+03   0.102E+02 0.155E+02 0.201E+02
   0.246E+03 0.254E+02 -.269E+03   -.267E+03 -.266E+02 0.277E+03   0.210E+02 0.122E+01 -.850E+01
   -.452E+02 0.203E+03 0.267E+03   0.243E+02 -.219E+03 -.288E+03   0.210E+02 0.160E+02 0.206E+02
   0.834E+02 0.153E+03 -.120E+03   -.111E+03 -.144E+03 0.121E+03   0.280E+02 -.929E+01 -.172E+01
   -.231E+03 0.144E+03 0.349E+03   0.223E+03 -.158E+03 -.374E+03   0.782E+01 0.147E+02 0.249E+02
   -.171E+03 -.271E+03 0.944E+02   0.164E+03 0.302E+03 -.867E+02   0.702E+01 -.303E+02 -.775E+01
   -.168E+03 -.307E+03 0.485E+02   0.160E+03 0.339E+03 -.427E+02   0.787E+01 -.325E+02 -.579E+01
   0.407E+03 -.535E+02 -.750E+01   -.434E+03 0.391E+02 0.208E+02   0.275E+02 0.145E+02 -.133E+02
   -.211E+03 0.317E+03 -.164E+03   0.223E+03 -.330E+03 0.175E+03   -.127E+02 0.125E+02 -.115E+02
   -.180E+03 -.350E+03 0.360E+02   0.167E+03 0.382E+03 -.361E+02   0.135E+02 -.312E+02 0.160E+00
   0.386E+03 -.195E+03 0.266E+01   -.413E+03 0.193E+03 0.116E+02   0.271E+02 0.182E+01 -.143E+02
   -.211E+03 0.243E+03 -.138E+03   0.221E+03 -.254E+03 0.149E+03   -.986E+01 0.108E+02 -.109E+02
   0.239E+03 -.293E+03 0.748E+02   -.266E+03 0.293E+03 -.604E+02   0.270E+02 0.867E-01 -.144E+02
   -.583E+02 0.285E+03 0.461E+02   0.790E+02 -.289E+03 -.313E+02   -.208E+02 0.401E+01 -.149E+02
   0.218E+03 -.315E+03 0.139E+03   -.231E+03 0.328E+03 -.151E+03   0.124E+02 -.126E+02 0.122E+02
   -.392E+03 0.208E+03 -.355E+02   0.422E+03 -.205E+03 0.243E+02   -.304E+02 -.293E+01 0.112E+02
   0.201E+03 -.102E+03 0.203E+03   -.211E+03 0.110E+03 -.213E+03   0.101E+02 -.834E+01 0.986E+01
   0.663E+02 -.300E+03 -.188E+02   -.875E+02 0.307E+03 0.310E+01   0.213E+02 -.680E+01 0.158E+02
   -.385E+03 0.509E+02 0.185E+02   0.410E+03 -.358E+02 -.315E+02   -.253E+02 -.151E+02 0.130E+02
   -.380E+03 0.188E+03 -.246E+02   0.407E+03 -.187E+03 0.886E+01   -.268E+02 -.379E+00 0.157E+02
   0.138E+03 0.363E+03 -.165E+03   -.126E+03 -.394E+03 0.164E+03   -.122E+02 0.310E+02 0.113E+01
   0.192E+03 0.284E+03 -.770E+02   -.185E+03 -.315E+03 0.690E+02   -.676E+01 0.304E+02 0.795E+01
   0.168E+03 0.276E+03 -.357E+02   -.160E+03 -.309E+03 0.305E+02   -.807E+01 0.329E+02 0.521E+01
   0.880E+02 -.106E+03 -.305E+03   -.669E+02 0.111E+03 0.328E+03   -.212E+02 -.586E+01 -.239E+02
   0.509E+02 -.243E+03 -.335E+03   -.276E+02 0.255E+03 0.355E+03   -.234E+02 -.120E+02 -.198E+02
   0.102E+03 0.107E+03 -.319E+03   -.114E+03 -.864E+02 0.337E+03   0.116E+02 -.208E+02 -.183E+02
   -.276E+02 0.274E+03 0.284E+03   0.362E+01 -.288E+03 -.308E+03   0.240E+02 0.137E+02 0.239E+02
   -.110E+03 -.141E+03 0.214E+03   0.125E+03 0.119E+03 -.228E+03   -.146E+02 0.222E+02 0.145E+02
   0.105E+03 0.144E+03 -.285E+03   -.119E+03 -.122E+03 0.300E+03   0.148E+02 -.214E+02 -.145E+02
   -.698E+02 0.137E+03 0.330E+03   0.478E+02 -.143E+03 -.352E+03   0.221E+02 0.571E+01 0.229E+02
   0.115E+03 0.870E+02 -.187E+03   -.136E+03 -.730E+02 0.199E+03   0.212E+02 -.141E+02 -.118E+02
   -.134E+03 -.115E+03 0.230E+03   0.153E+03 0.999E+02 -.242E+03   -.196E+02 0.150E+02 0.123E+02
   -.109E+03 -.112E+03 0.337E+03   0.122E+03 0.923E+02 -.356E+03   -.132E+02 0.197E+02 0.197E+02
   0.216E+02 -.262E+03 -.362E+03   0.284E+01 0.277E+03 0.386E+03   -.245E+02 -.147E+02 -.234E+02
   -.477E+02 0.240E+03 0.351E+03   0.248E+02 -.253E+03 -.372E+03   0.230E+02 0.131E+02 0.206E+02
   0.236E+03 -.967E+02 0.374E+03   -.248E+03 0.941E+02 -.396E+03   0.121E+02 0.256E+01 0.219E+02
   -.197E+03 0.745E+02 -.367E+03   0.207E+03 -.726E+02 0.386E+03   -.994E+01 -.182E+01 -.191E+02
   0.445E+02 0.215E+01 0.505E+03   -.553E+02 -.248E+01 -.527E+03   0.109E+02 0.330E+00 0.227E+02
   0.180E+03 -.168E+02 0.301E+03   -.175E+03 0.367E+02 -.322E+03   -.486E+01 -.200E+02 0.218E+02
   -.200E+03 0.316E+02 -.287E+03   0.198E+03 -.526E+02 0.310E+03   0.201E+01 0.210E+02 -.226E+02
   -.230E+03 0.927E+02 -.407E+03   0.242E+03 -.906E+02 0.429E+03   -.125E+02 -.211E+01 -.221E+02
   0.138E+03 -.242E+03 -.689E+02   -.142E+03 0.257E+03 0.485E+02   0.378E+01 -.144E+02 0.205E+02
   0.144E+03 -.302E+03 -.217E+03   -.150E+03 0.319E+03 0.210E+03   0.674E+01 -.170E+02 0.759E+01
   0.144E+03 0.276E+03 -.815E+02   -.144E+03 -.292E+03 0.555E+02   0.208E+00 0.161E+02 0.261E+02
   -.490E+03 0.357E+02 0.505E+02   0.512E+03 -.405E+02 -.580E+02   -.222E+02 0.474E+01 0.749E+01
   0.182E+03 0.342E+03 -.149E+02   -.188E+03 -.367E+03 -.953E+01   0.608E+01 0.242E+02 0.245E+02
   0.830E+02 0.270E+03 0.123E+02   -.848E+02 -.295E+03 -.345E+02   0.180E+01 0.246E+02 0.223E+02
   -.372E+03 0.609E+02 -.685E+02   0.397E+03 -.673E+02 0.499E+02   -.249E+02 0.637E+01 0.187E+02
   -.403E+03 0.492E+02 0.103E+03   0.420E+03 -.529E+02 -.110E+03   -.171E+02 0.367E+01 0.725E+01
   -.485E+02 -.282E+03 -.235E+03   0.492E+02 0.294E+03 0.228E+03   -.661E+00 -.117E+02 0.761E+01
   0.429E+03 -.497E+02 -.119E+03   -.447E+03 0.538E+02 0.126E+03   0.180E+02 -.410E+01 -.728E+01
   -.894E+02 0.315E+03 0.162E+03   0.897E+02 -.332E+03 -.154E+03   -.282E+00 0.170E+02 -.824E+01
   0.397E+03 0.120E+03 -.144E+03   -.416E+03 -.114E+03 0.152E+03   0.197E+02 -.571E+01 -.762E+01
   0.373E+03 -.739E+02 0.104E+03   -.398E+03 0.806E+02 -.855E+02   0.252E+02 -.666E+01 -.185E+02
   -.140E+03 0.249E+03 0.982E+02   0.145E+03 -.263E+03 -.778E+02   -.516E+01 0.142E+02 -.205E+02
   -.136E+03 0.274E+03 0.202E+03   0.142E+03 -.290E+03 -.195E+03   -.622E+01 0.160E+02 -.764E+01
   -.177E+03 -.344E+03 -.767E+01   0.183E+03 0.369E+03 0.315E+02   -.577E+01 -.250E+02 -.239E+02
   -.105E+03 -.258E+03 0.580E+02   0.107E+03 0.281E+03 -.353E+02   -.155E+01 -.229E+02 -.227E+02
   -.155E+03 -.271E+03 0.674E+02   0.156E+03 0.286E+03 -.414E+02   -.949E+00 -.151E+02 -.261E+02
 -----------------------------------------------------------------------------------------------
   0.380E+01 0.214E+01 0.144E+00   -.338E-11 -.216E-11 0.632E-12   -.411E+01 -.213E+01 0.303E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.39501      6.69372      3.97269        -0.098862     -0.100660      0.142436
      1.53628      5.25993     11.34467        -0.010091      0.029116     -0.000446
      8.45678      1.28901      6.42603         0.019806      0.042622     -0.014889
     -1.48701     10.66520      8.25158        -0.029497     -0.020356      0.005728
      5.43513      6.71070      3.37795        -0.042562     -0.050638     -0.025275
     -3.01933      8.00974      8.13830        -0.005464      0.015443     -0.020419
      3.83437      4.09749      3.37101         0.035539      0.071007      0.011651
      3.18907      7.88358     11.32534         0.006553     -0.017759     -0.013400
      9.97480      3.94421      6.56227        -0.009752     -0.024497      0.022543
     -3.66755     11.88109     13.12702         0.000141      0.002449     -0.008242
     -1.51566      2.77227     13.03521        -0.009491      0.006610      0.011598
      5.38528      9.18474     13.21639         0.001360     -0.011381      0.024665
     -5.25503      9.17698      1.63645        -0.033178      0.000168     -0.001479
      1.57421      2.77048      1.52397        -0.012073     -0.029459     -0.026711
     10.63441      0.08788      1.55151        -0.031787      0.015318     -0.006421
     -1.51304      5.27848      8.18318        -0.005321     -0.019887      0.001582
      3.15633      7.85993      8.25084        -0.006362      0.022411     -0.008538
     10.01262      3.92242      3.39543        -0.001315      0.000260     -0.036604
      5.34992      1.37120      3.38414        -0.005405     -0.023634      0.010565
      1.65434     10.64292     11.28128        -0.004010      0.006039     -0.019032
     -3.04632      8.04860     11.29079         0.004955      0.007758      0.017156
      8.48086      6.66947      6.51254        -0.003496      0.010816      0.037005
      3.82012      4.11223      6.48533        -0.020917     -0.064825     -0.014396
     -1.49834      2.70072      1.61816        -0.023309      0.024264      0.002997
     -1.43883     10.74416     11.37358        -0.011778     -0.003049      0.018031
     -1.48327      5.31606     11.39079        -0.004572     -0.005432     -0.008086
      5.39201      1.32205      6.48400        -0.021242      0.016590     -0.025279
      5.44998      9.20843      1.72101         0.007401      0.010177     -0.002457
      5.43326      6.76373      6.53154         0.007973      0.015452      0.009117
     -3.69374     11.83399      1.59153         0.005427      0.011001      0.005826
      1.53684      5.16989      8.21903         0.003818      0.015439     -0.019633
      1.57682     10.63827      8.18777         0.036353     -0.048868      0.001341
      8.41551      1.23127      3.29694         0.010731      0.027571     -0.009411
      8.47491      9.26819     13.08217         0.008140      0.014800     -0.012089
      8.44833      6.64161      3.30025        -0.003962     -0.037989     -0.007271
     10.67072      0.15507     13.09038         0.008345      0.011534      0.024751
      1.55214      2.79491     12.99798        -0.002066     -0.015730      0.008315
     11.78911      1.32779      1.92395         0.008275     -0.003071      0.024209
     -1.89452      9.33748     11.68810         0.001550      0.000636      0.006901
      0.00982      5.50667     11.86438         0.015045      0.002510      0.006328
     -1.83256      6.94405      7.96020         0.013417      0.018559      0.002282
      1.97341      6.60129      7.95095         0.004514      0.013144     -0.015040
      6.89016      1.56031      6.83397         0.000248      0.007179      0.026103
      4.89284     10.87112     13.13314         0.003720      0.004129      0.020627
      6.86136      9.61912      2.11576         0.028124     -0.015903      0.030153
     -4.81502     10.63850     12.74975        -0.006296     -0.000522     -0.028659
      8.86585      2.63834      2.97634         0.000449     -0.013228     -0.016868
      5.00596      5.34054      6.86417         0.019052      0.001465      0.014360
      5.04144      3.03856      3.34190         0.009690      0.008101      0.028856
      2.02096      8.99397     11.36403        -0.012444      0.003285     -0.017989
      0.07777     10.39412      7.84863         0.001429     -0.002569     -0.032001
      8.78581      5.00321      6.76609        -0.007103     -0.000596     -0.012701
      0.13742      2.45269     12.55190        -0.000251      0.003124     -0.025097
      2.03861      1.07190      1.55442        -0.022305      0.009140     -0.012726
      6.95230      6.41061      2.85362        -0.012550      0.017733     -0.019215
     11.39624      3.77051      2.36330         0.011954     -0.004761     -0.002245
     -2.30779     11.78905     12.04355         0.005368      0.004385     -0.006852
     -2.07860      4.18049     12.20473        -0.004508      0.004205      0.002816
     11.21612      4.18558      7.52210         0.003429      0.011319     -0.004191
      4.43179      7.77562      7.05475        -0.019671      0.006688     -0.008026
      4.89151      0.24229      7.46905        -0.011889      0.002874      0.007042
      4.34416      8.15216     12.38436        -0.002879      0.002507      0.003714
      4.95670      8.11407      2.70962        -0.032192     -0.011050      0.031738
      4.29213      0.38949      2.45382        -0.016890      0.009228     -0.007148
     -4.24582      7.76679      7.16081         0.005901     -0.010870     -0.007850
      2.10393      3.91474     12.07104         0.025260     -0.008838     -0.007829
      2.65349      3.75680      2.36609         0.014102     -0.006309      0.002901
      2.68058     11.67212     12.20523         0.014204     -0.003091     -0.000286
      9.00037      7.80502      2.49941         0.032896      0.015187     -0.014658
      2.07323     11.69665      7.17610         0.013550     -0.001906     -0.018349
      2.52805      4.16789      7.65069         0.010892     -0.006207     -0.005996
     -4.42813      8.19365     12.33073        -0.007699      0.001365      0.008139
      9.28603      0.18292      2.64116         0.013647     -0.018581      0.008951
     -0.06384      2.84180      2.09872         0.002641      0.005259      0.028181
      0.00340     10.96515     11.75976         0.005916      0.001865      0.016815
     -2.20279      6.59336     11.73796         0.007883     -0.001474     -0.002879
      0.15141      4.91392      7.69551         0.005772     -0.001545     -0.018980
      2.33279      9.37823      7.91838         0.007075     -0.007971     -0.002453
      4.62935      2.57557      6.77561        -0.015665      0.026455     -0.017686
      7.03014      9.12774     12.63796         0.005390     -0.001506     -0.006480
      4.49618     10.35970      1.91189         0.003701     -0.000797     -0.002873
      2.46735      1.61505     12.78060         0.008731      0.006133      0.002838
      9.19833      5.38991      2.92196        -0.002159     -0.012002      0.013935
      6.82334      7.04484      7.02993         0.019081     -0.000839      0.007991
      6.97874      1.00435      2.89347         0.015645     -0.003339     -0.026938
     -2.38479      9.49845      7.73361         0.001249     -0.000977     -0.006419
      2.47112      6.45764     11.74015         0.008869      0.007517     -0.000645
      4.46541      5.55469      2.89010         0.015775      0.005371      0.011750
     11.30072      1.46200     12.62542         0.006106     -0.009135     -0.011266
     -4.25718     10.50716      2.08415         0.008509     -0.006768      0.028411
      9.35604      2.44728      6.96196         0.005702      0.013070      0.005455
     -1.58750      2.98362      0.12181         0.006328     -0.007605     -0.018790
     -1.57142     11.00322      9.83132         0.010297     -0.001749     -0.000157
     -1.47490      4.97230      9.93005         0.010610     -0.001529      0.008932
      3.76057      7.74249      9.83026         0.012194     -0.009356     -0.013196
      5.25978      0.80751      5.07360         0.028575     -0.015643      0.004710
      5.39875      8.64206      0.31910         0.010070     -0.026192     -0.013700
     -3.15024     11.67295      0.16562         0.008440     -0.023853     -0.000005
     10.42059      3.83218      5.02657         0.009462     -0.015836     -0.002182
      5.45227      6.93483      4.97475         0.007376     -0.019580     -0.028164
     -3.48599      8.13940      9.66663        -0.006368      0.010304     -0.004425
      1.53195      4.91587      9.76361        -0.002404      0.000490     -0.002862
      3.28749      4.29722      4.87566        -0.018062      0.043356     -0.010250
     10.11639      0.31578     14.51354        -0.003425      0.015795      0.008947
      8.60124      9.00447     14.58039         0.008522      0.022242     -0.002120
      8.53385      0.98441      4.84009        -0.017850      0.016820     -0.002111
      1.71263     11.18916      9.58378        -0.009070      0.023231      0.019056
      1.58650      3.30910     14.42074        -0.004097      0.017223      0.011274
      8.45390      6.96029      4.76682        -0.020884      0.010620     -0.010340
 -----------------------------------------------------------------------------------
    total drift:                               -0.308765      0.019474      0.447108


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.67746087 eV

  energy  without entropy=    -1008.67746087  energy(sigma->0) =    -1008.67746087
 
 d Force = 0.6282368E-08[ 0.649E-08, 0.608E-08]  d Energy = 0.2534706E-04-0.253E-04
 d Force =-0.2075876E-05[-0.208E-05,-0.208E-05]  d Ewald  =-0.1495530E-05-0.580E-06


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


    POTLOK:  cpu time      2.2817: real time      2.2894


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


 stress matrix after NEB project (eV)
      0.56186      0.03276     -0.00662
      0.03032      0.46881     -0.09052
     -0.00599     -0.08882      0.40398
  FORCES: max atom, RMS     0.200485    0.033871
  FORCE total and by dimension    0.353628    0.142436
  Stress total and by dimension    0.846656    0.561862


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


    WAVPRE:  cpu time      0.0199: real time      0.0201
    FEWALD:  cpu time      0.0026: real time      0.0026
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45226.33 KBytes
  max/ min on nodes  :       1618.12        997.84

    ORTHCH:  cpu time      0.1661: real time      0.1665
    POTLOK:  cpu time      2.3555: real time      2.3612
    EDDIAG:  cpu time      0.5653: real time      0.5667
     LOOP+:  cpu time     43.5117: real time     43.6266


--------------------------------------- Ionic step       13  -------------------------------------------




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


    TRIAL :  cpu time      2.0947: real time      2.0998
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1023: real time      2.1075

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.1705840E-04  (-0.1012065E-04)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3823161 magnetization       0.0526525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383434
  -Hartree energ DENC   =    -65327.45618231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85945012
  PAW double counting   =     84533.24813945   -91966.94546917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.61393737
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67747774 eV

  energy without entropy =    -1008.67747774  energy(sigma->0) =    -1008.67747774


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




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


    TRIAL :  cpu time      1.9565: real time      1.9614
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9580: real time      1.9628

 eigenvalue-minimisations  :  1530
 total energy-change (2. order) :-0.1537846E-06  (-0.1541292E-06)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3823161 magnetization       0.0526525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383434
  -Hartree energ DENC   =    -65327.45618231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85945012
  PAW double counting   =     84533.24813945   -91966.94546917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.61393753
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67747789 eV

  energy without entropy =    -1008.67747789  energy(sigma->0) =    -1008.67747789


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




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


    TRIAL :  cpu time      1.6301: real time      1.6342
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6313: real time      1.6358

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.4858884E-07  (-0.4846653E-07)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3823161 magnetization       0.0526525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383434
  -Hartree energ DENC   =    -65327.45618231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85945012
  PAW double counting   =     84533.24813945   -91966.94546917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.61393758
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67747794 eV

  energy without entropy =    -1008.67747794  energy(sigma->0) =    -1008.67747794


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




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


    TRIAL :  cpu time      1.6232: real time      1.6272
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6241: real time      1.6285

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.3847526E-07  (-0.3725751E-07)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3823161 magnetization       0.0526525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383434
  -Hartree energ DENC   =    -65327.45618231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85945012
  PAW double counting   =     84533.24813945   -91966.94546917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.61393762
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67747798 eV

  energy without entropy =    -1008.67747798  energy(sigma->0) =    -1008.67747798


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




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


    TRIAL :  cpu time      1.5787: real time      1.5826
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      1.7312: real time      1.7356

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.3045716E-07  (-0.3081245E-07)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3824871 magnetization       0.0526630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383434
  -Hartree energ DENC   =    -65327.45618231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85945012
  PAW double counting   =     84533.24813945   -91966.94546917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.61393765
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67747801 eV

  energy without entropy =    -1008.67747801  energy(sigma->0) =    -1008.67747801


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4716: real time      0.4728
    SETDIJ:  cpu time      1.7762: real time      1.7804
    TRIAL :  cpu time      1.9180: real time      1.9231
    CORREC:  cpu time      2.6888: real time      2.6953
    CHARGE:  cpu time      0.1552: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      7.0111: real time      7.0284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1872363E-04  ( 0.2238684E-06)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3821188 magnetization       0.0526235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383434
  -Hartree energ DENC   =    -65327.31417964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85528680
  PAW double counting   =     84533.17151776   -91966.93154816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.68905758
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67745929 eV

  energy without entropy =    -1008.67745929  energy(sigma->0) =    -1008.67745929


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4682: real time      0.4693
    SETDIJ:  cpu time      1.8394: real time      1.8438
    TRIAL :  cpu time      1.9486: real time      1.9537
    CORREC:  cpu time      3.2548: real time      3.2630
    EDDIAG:  cpu time      0.5204: real time      0.5216
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      8.1884: real time      8.2091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3804191E-05  (-0.1525948E-05)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3824077 magnetization       0.0526245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.25751428
  Ewald energy   TEWEN  =     -4131.30383434
  -Hartree energ DENC   =    -65327.25358405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85282759
  PAW double counting   =     84533.10076983   -91966.82356252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.78443548
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67746309 eV

  energy without entropy =    -1008.67746309  energy(sigma->0) =    -1008.67746309


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


  average scaling for gradient   0.8477


 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 -85.7939       2 -53.8245       3 -54.2194       4 -54.2047       5 -53.9700
       6 -51.6964       7 -52.2371       8 -51.9573       9 -51.7202      10-106.0146
      11-105.8691      12-105.4429      13-105.8809      14-105.5165      15-105.9896
      16-104.7649      17-105.6387      18-105.3663      19-105.7437      20-105.6787
      21-105.3636      22-104.7681      23-105.7780      24 -84.9126      25 -85.5243
      26 -85.2147      27 -86.1108      28 -85.4372      29 -85.2398      30 -85.0574
      31 -85.2366      32 -86.0651      33 -85.5347      34 -84.8911      35 -85.2214
      36 -85.0344      37 -85.4246      38-125.3184      39-125.5260      40-126.2435
      41-123.5167      42-125.3995      43-126.8912      44-125.2673      45-125.5753
      46-125.3020      47-125.5433      48-125.4230      49-124.1925      50-123.9627
      51-126.8634      52-123.5340      53-125.5685      54-125.2768      55-126.2353
      56-125.0700      57-125.5977      58-125.3661      59-123.4558      60-125.3283
      61-126.7885      62-123.8128      63-126.3308      64-125.3898      65-123.4355
      66-126.2541      67-124.0622      68-125.3357      69-125.3902      70-126.7724
      71-125.3899      72-125.0550      73-125.6034      74-125.1093      75-125.5450
      76-125.3404      77-125.0510      78-125.9221      79-125.9907      80-125.0572
      81-125.6411      82-125.6444      83-125.3266      84-125.0385      85-125.5794
      86-125.0961      87-125.0338      88-125.3558      89-125.2857      90-125.3196
      91-125.1211      92-125.2960      93-126.6198      94-125.1731      95-123.8159
      96-125.9642      97-125.4598      98-125.3576      99-123.7172     100-126.3534
     101-123.6790     102-126.2854     103-124.2213     104-125.3310     105-125.2743
     106-126.6425     107-125.9291     108-125.4579     109-125.1907
 
 
 
 E-fermi :   1.1480     XC(G=0):  -6.4968     alpha+bet : -5.9056

 Fermi energy:         1.1480027298

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1675      1.00000
      2    -140.1521      1.00000
      3    -139.9198      1.00000
      4    -139.7724      1.00000
      5    -138.1743      1.00000
      6    -137.8935      1.00000
      7    -137.6548      1.00000
      8    -137.6291      1.00000
      9    -113.0995      1.00000
     10    -106.8381      1.00000
     11    -106.8138      1.00000
     12    -106.7042      1.00000
     13    -106.6930      1.00000
     14    -106.6031      1.00000
     15    -106.5678      1.00000
     16    -106.5021      1.00000
     17    -106.4620      1.00000
     18    -106.3396      1.00000
     19    -106.2654      1.00000
     20    -106.1888      1.00000
     21    -106.1864      1.00000
     22    -105.5922      1.00000
     23    -105.5880      1.00000
     24     -94.4170      1.00000
     25     -94.4017      1.00000
     26     -94.3994      1.00000
     27     -94.3848      1.00000
     28     -94.3353      1.00000
     29     -94.3201      1.00000
     30     -94.1612      1.00000
     31     -94.1507      1.00000
     32     -94.1033      1.00000
     33     -94.0123      1.00000
     34     -94.0019      1.00000
     35     -93.9521      1.00000
     36     -92.4213      1.00000
     37     -92.3788      1.00000
     38     -92.3665      1.00000
     39     -92.1399      1.00000
     40     -92.1001      1.00000
     41     -92.0853      1.00000
     42     -91.9134      1.00000
     43     -91.8891      1.00000
     44     -91.8520      1.00000
     45     -91.8412      1.00000
     46     -91.8270      1.00000
     47     -91.8167      1.00000
     48     -69.0264      1.00000
     49     -69.0160      1.00000
     50     -68.9854      1.00000
     51     -66.5782      1.00000
     52     -66.5663      1.00000
     53     -66.5576      1.00000
     54     -66.5528      1.00000
     55     -66.5417      1.00000
     56     -66.5337      1.00000
     57     -66.4465      1.00000
     58     -66.4353      1.00000
     59     -66.4345      1.00000
     60     -66.4241      1.00000
     61     -66.4178      1.00000
     62     -66.4066      1.00000
     63     -66.3551      1.00000
     64     -66.3380      1.00000
     65     -66.3223      1.00000
     66     -66.3008      1.00000
     67     -66.2975      1.00000
     68     -66.2684      1.00000
     69     -66.2586      1.00000
     70     -66.2320      1.00000
     71     -66.2146      1.00000
     72     -66.2022      1.00000
     73     -66.2014      1.00000
     74     -66.1559      1.00000
     75     -66.0964      1.00000
     76     -66.0762      1.00000
     77     -66.0331      1.00000
     78     -66.0211      1.00000
     79     -66.0049      1.00000
     80     -65.9584      1.00000
     81     -65.9443      1.00000
     82     -65.9422      1.00000
     83     -65.9233      1.00000
     84     -65.9198      1.00000
     85     -65.8859      1.00000
     86     -65.8838      1.00000
     87     -65.3617      1.00000
     88     -65.3594      1.00000
     89     -65.3248      1.00000
     90     -65.3180      1.00000
     91     -65.2742      1.00000
     92     -65.2715      1.00000
     93     -25.6835      1.00000
     94     -25.3716      1.00000
     95     -24.9721      1.00000
     96     -24.9568      1.00000
     97     -24.9413      1.00000
     98     -24.8895      1.00000
     99     -24.6694      1.00000
    100     -24.6435      1.00000
    101     -24.5350      1.00000
    102     -24.5056      1.00000
    103     -24.3458      1.00000
    104     -24.3094      1.00000
    105     -24.2013      1.00000
    106     -24.1689      1.00000
    107     -23.9343      1.00000
    108     -23.3512      1.00000
    109     -23.3227      1.00000
    110     -23.1737      1.00000
    111     -23.1257      1.00000
    112     -22.9485      1.00000
    113     -22.8928      1.00000
    114     -22.8553      1.00000
    115     -22.6858      1.00000
    116     -22.6475      1.00000
    117     -22.5933      1.00000
    118     -22.5581      1.00000
    119     -22.4924      1.00000
    120     -22.4656      1.00000
    121     -22.3794      1.00000
    122     -22.3335      1.00000
    123     -22.2627      1.00000
    124     -22.2496      1.00000
    125     -22.2451      1.00000
    126     -22.2141      1.00000
    127     -22.1935      1.00000
    128     -22.1710      1.00000
    129     -22.1468      1.00000
    130     -22.0544      1.00000
    131     -22.0288      1.00000
    132     -21.9992      1.00000
    133     -21.9817      1.00000
    134     -21.9813      1.00000
    135     -21.9761      1.00000
    136     -21.9531      1.00000
    137     -21.9404      1.00000
    138     -21.9160      1.00000
    139     -21.9078      1.00000
    140     -21.8891      1.00000
    141     -21.8839      1.00000
    142     -21.8633      1.00000
    143     -21.8405      1.00000
    144     -21.8098      1.00000
    145     -21.8006      1.00000
    146     -21.7645      1.00000
    147     -21.7516      1.00000
    148     -21.7439      1.00000
    149     -21.7264      1.00000
    150     -21.6958      1.00000
    151     -21.6804      1.00000
    152     -21.6505      1.00000
    153     -20.9920      1.00000
    154     -20.7338      1.00000
    155     -20.5582      1.00000
    156     -20.4523      1.00000
    157     -20.3055      1.00000
    158     -20.2597      1.00000
    159     -20.0313      1.00000
    160     -19.9930      1.00000
    161     -19.8239      1.00000
    162     -19.7489      1.00000
    163     -19.7201      1.00000
    164     -19.5419      1.00000
    165     -14.1271      1.00000
    166     -13.3495      1.00000
    167     -13.2721      1.00000
    168     -13.1990      1.00000
    169     -13.0340      1.00000
    170     -12.6036      1.00000
    171     -12.2081      1.00000
    172     -12.1478      1.00000
    173     -12.0950      1.00000
    174     -12.0639      1.00000
    175     -11.8310      1.00000
    176     -11.7947      1.00000
    177     -11.7783      1.00000
    178     -11.5240      1.00000
    179     -11.3919      1.00000
    180     -10.8450      1.00000
    181     -10.7879      1.00000
    182     -10.7629      1.00000
    183     -10.7008      1.00000
    184     -10.4511      1.00000
    185     -10.2886      1.00000
    186     -10.2519      1.00000
    187     -10.1810      1.00000
    188     -10.1529      1.00000
    189     -10.0349      1.00000
    190     -10.0005      1.00000
    191      -9.9223      1.00000
    192      -9.8807      1.00000
    193      -9.7907      1.00000
    194      -9.7643      1.00000
    195      -9.7087      1.00000
    196      -9.5699      1.00000
    197      -9.5291      1.00000
    198      -9.5074      1.00000
    199      -9.3786      1.00000
    200      -9.3573      1.00000
    201      -9.2797      1.00000
    202      -9.2551      1.00000
    203      -9.1359      1.00000
    204      -9.1314      1.00000
    205      -9.0547      1.00000
    206      -9.0356      1.00000
    207      -8.9860      1.00000
    208      -8.9099      1.00000
    209      -8.9025      1.00000
    210      -8.8748      1.00000
    211      -8.8460      1.00000
    212      -8.8337      1.00000
    213      -8.7853      1.00000
    214      -8.7618      1.00000
    215      -8.7215      1.00000
    216      -8.6586      1.00000
    217      -8.5907      1.00000
    218      -8.5246      1.00000
    219      -8.4988      1.00000
    220      -8.4452      1.00000
    221      -8.4299      1.00000
    222      -8.3938      1.00000
    223      -8.2858      1.00000
    224      -8.2288      1.00000
    225      -7.9647      1.00000
    226      -7.7598      1.00000
    227      -7.6105      1.00000
    228      -7.5360      1.00000
    229      -7.4335      1.00000
    230      -7.3844      1.00000
    231      -7.3418      1.00000
    232      -7.2350      1.00000
    233      -7.1542      1.00000
    234      -7.1399      1.00000
    235      -7.0364      1.00000
    236      -7.0109      1.00000
    237      -6.9830      1.00000
    238      -6.9179      1.00000
    239      -6.8494      1.00000
    240      -6.8157      1.00000
    241      -6.7113      1.00000
    242      -6.6868      1.00000
    243      -6.6350      1.00000
    244      -6.6018      1.00000
    245      -6.5917      1.00000
    246      -6.5620      1.00000
    247      -6.5399      1.00000
    248      -6.5294      1.00000
    249      -6.5082      1.00000
    250      -6.4880      1.00000
    251      -6.4737      1.00000
    252      -6.4662      1.00000
    253      -6.4094      1.00000
    254      -6.3972      1.00000
    255      -6.3775      1.00000
    256      -6.3663      1.00000
    257      -6.3568      1.00000
    258      -6.3177      1.00000
    259      -6.2983      1.00000
    260      -6.2573      1.00000
    261      -6.2183      1.00000
    262      -6.1605      1.00000
    263      -6.1355      1.00000
    264      -6.1234      1.00000
    265      -6.0819      1.00000
    266      -5.9695      1.00000
    267      -5.9196      1.00000
    268      -5.9099      1.00000
    269      -5.8692      1.00000
    270      -5.8549      1.00000
    271      -5.8475      1.00000
    272      -5.8227      1.00000
    273      -5.8196      1.00000
    274      -5.8007      1.00000
    275      -5.7582      1.00000
    276      -5.7099      1.00000
    277      -5.7002      1.00000
    278      -5.5370      1.00000
    279      -5.5259      1.00000
    280      -5.4941      1.00000
    281      -5.4679      1.00000
    282      -5.4610      1.00000
    283      -5.4451      1.00000
    284      -5.3994      1.00000
    285      -5.3694      1.00000
    286      -5.3517      1.00000
    287      -5.3419      1.00000
    288      -5.3297      1.00000
    289      -5.2815      1.00000
    290      -5.2690      1.00000
    291      -5.2472      1.00000
    292      -5.2256      1.00000
    293      -5.1931      1.00000
    294      -5.1857      1.00000
    295      -5.1581      1.00000
    296      -5.1435      1.00000
    297      -5.1220      1.00000
    298      -5.1117      1.00000
    299      -5.1050      1.00000
    300      -5.1012      1.00000
    301      -5.0636      1.00000
    302      -5.0444      1.00000
    303      -5.0302      1.00000
    304      -5.0244      1.00000
    305      -4.9919      1.00000
    306      -4.9632      1.00000
    307      -4.9473      1.00000
    308      -4.9185      1.00000
    309      -4.8718      1.00000
    310      -4.8582      1.00000
    311      -4.8368      1.00000
    312      -4.7776      1.00000
    313      -4.6979      1.00000
    314      -4.6764      1.00000
    315      -4.6570      1.00000
    316      -4.5981      1.00000
    317      -4.5770      1.00000
    318      -4.5423      1.00000
    319      -4.5163      1.00000
    320      -4.4786      1.00000
    321      -4.4754      1.00000
    322      -4.4296      1.00000
    323      -4.3646      1.00000
    324      -4.3464      1.00000
    325      -4.3097      1.00000
    326      -4.2817      1.00000
    327      -4.2702      1.00000
    328      -4.2286      1.00000
    329      -4.2134      1.00000
    330      -4.2001      1.00000
    331      -4.1819      1.00000
    332      -4.1463      1.00000
    333      -4.1095      1.00000
    334      -4.0812      1.00000
    335      -4.0702      1.00000
    336      -4.0459      1.00000
    337      -4.0355      1.00000
    338      -4.0282      1.00000
    339      -4.0020      1.00000
    340      -3.9851      1.00000
    341      -3.9600      1.00000
    342      -3.9215      1.00000
    343      -3.8986      1.00000
    344      -3.8875      1.00000
    345      -3.8750      1.00000
    346      -3.8446      1.00000
    347      -3.8335      1.00000
    348      -3.8238      1.00000
    349      -3.7960      1.00000
    350      -3.7881      1.00000
    351      -3.7589      1.00000
    352      -3.7285      1.00000
    353      -3.6761      1.00000
    354      -3.6479      1.00000
    355      -3.6208      1.00000
    356      -3.6017      1.00000
    357      -3.5656      1.00000
    358      -3.5202      1.00000
    359      -3.4892      1.00000
    360      -3.4826      1.00000
    361      -3.4094      1.00000
    362      -3.3872      1.00000
    363      -3.3695      1.00000
    364      -3.3611      1.00000
    365      -3.3375      1.00000
    366      -3.2873      1.00000
    367      -3.2495      1.00000
    368      -3.2113      1.00000
    369      -3.1399      1.00000
    370      -3.0572      1.00000
    371      -2.9183      1.00000
    372      -2.8589      1.00000
    373      -2.8453      1.00000
    374      -2.7832      1.00000
    375      -2.6711      1.00000
    376      -2.6183      1.00000
    377      -2.5933      1.00000
    378      -2.5282      1.00000
    379      -2.2024      1.00000
    380      -2.1282      1.00000
    381       0.3498      1.00000
    382       0.3958      1.00000
    383       0.4018      1.00000
    384       0.4463      1.00000
    385       0.5127      1.00000
    386       2.0945      0.00000
    387       3.3814      0.00000
    388       4.0392      0.00000
    389       4.1360      0.00000
    390       4.5309      0.00000
    391       4.6326      0.00000
    392       4.7108      0.00000
    393       4.7740      0.00000
    394       4.8753      0.00000
    395       5.0534      0.00000
    396       5.1944      0.00000
    397       5.2255      0.00000
    398       5.3114      0.00000
    399       5.3383      0.00000
    400       5.3746      0.00000
    401       5.4986      0.00000
    402       5.5031      0.00000
    403       5.5928      0.00000
    404       5.5987      0.00000
    405       5.6487      0.00000
    406       5.7327      0.00000
    407       5.9412      0.00000
    408       6.0526      0.00000
    409       6.0659      0.00000
    410       6.1188      0.00000
    411       6.1464      0.00000
    412       6.2769      0.00000
    413       6.2839      0.00000
    414       6.3383      0.00000
    415       6.3737      0.00000
    416       6.4360      0.00000
    417       6.4815      0.00000
    418       6.5042      0.00000
    419       6.5467      0.00000
    420       6.5712      0.00000
    421       6.5726      0.00000
    422       6.6010      0.00000
    423       6.6758      0.00000
    424       6.7171      0.00000
    425       6.7385      0.00000
    426       6.7633      0.00000
    427       6.7908      0.00000
    428       6.8104      0.00000
    429       6.8364      0.00000
    430       6.8471      0.00000
    431       6.8869      0.00000
    432       6.9013      0.00000
    433       6.9416      0.00000
    434       6.9761      0.00000
    435       6.9923      0.00000
    436       7.0079      0.00000
    437       7.0355      0.00000
    438       7.0518      0.00000
    439       7.0893      0.00000
    440       7.1052      0.00000
    441       7.1184      0.00000
    442       7.1709      0.00000
    443       7.2055      0.00000
    444       7.2225      0.00000
    445       7.2381      0.00000
    446       7.2744      0.00000
    447       7.3074      0.00000
    448       7.3451      0.00000
    449       7.3901      0.00000
    450       7.3917      0.00000
    451       7.4481      0.00000
    452       7.4636      0.00000
    453       7.4895      0.00000
    454       7.5189      0.00000
    455       7.5370      0.00000
    456       7.5577      0.00000
    457       7.5741      0.00000
    458       7.6264      0.00000
    459       7.6711      0.00000
    460       7.6992      0.00000
    461       7.7018      0.00000
    462       7.7216      0.00000
    463       7.7314      0.00000
    464       7.7671      0.00000
    465       7.8135      0.00000
    466       7.8378      0.00000
    467       7.8463      0.00000
    468       7.8761      0.00000
    469       7.8997      0.00000
    470       7.9311      0.00000
    471       7.9500      0.00000
    472       7.9814      0.00000
    473       8.0274      0.00000
    474       8.0567      0.00000
    475       8.0713      0.00000
    476       8.0915      0.00000
    477       8.1113      0.00000
    478       8.1338      0.00000
    479       8.1571      0.00000
    480       8.2154      0.00000
    481       8.2381      0.00000
    482       8.2511      0.00000
    483       8.3022      0.00000
    484       8.3156      0.00000
    485       8.3579      0.00000
    486       8.3656      0.00000
    487       8.4149      0.00000
    488       8.4494      0.00000
    489       8.4919      0.00000
    490       8.5192      0.00000
    491       8.5489      0.00000
    492       8.5980      0.00000
    493       8.6150      0.00000
    494       8.6581      0.00000
    495       8.6700      0.00000
    496       8.7149      0.00000
    497       8.7548      0.00000
    498       8.7656      0.00000
    499       8.8005      0.00000
    500       8.8227      0.00000
    501       8.8493      0.00000
    502       8.8799      0.00000
    503       8.9163      0.00000
    504       8.9223      0.00000
    505       8.9359      0.00000
    506       8.9645      0.00000
    507       8.9891      0.00000
    508       9.0172      0.00000
    509       9.0615      0.00000
    510       9.1451      0.00000
    511       9.1966      0.00000
    512       9.2039      0.00000
    513       9.2213      0.00000
    514       9.2590      0.00000
    515       9.2983      0.00000
    516       9.3215      0.00000
    517       9.3489      0.00000
    518       9.3639      0.00000
    519       9.3963      0.00000
    520       9.4389      0.00000
 Fermi energy:         1.1480027298

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1675      1.00000
      2    -140.1521      1.00000
      3    -139.9196      1.00000
      4    -139.7723      1.00000
      5    -138.1743      1.00000
      6    -137.8935      1.00000
      7    -137.6548      1.00000
      8    -137.6291      1.00000
      9    -113.0452      1.00000
     10    -106.8381      1.00000
     11    -106.8138      1.00000
     12    -106.7042      1.00000
     13    -106.6930      1.00000
     14    -106.6033      1.00000
     15    -106.5678      1.00000
     16    -106.5021      1.00000
     17    -106.4620      1.00000
     18    -106.3396      1.00000
     19    -106.2654      1.00000
     20    -106.1888      1.00000
     21    -106.1864      1.00000
     22    -105.5922      1.00000
     23    -105.5880      1.00000
     24     -94.4170      1.00000
     25     -94.4017      1.00000
     26     -94.3994      1.00000
     27     -94.3848      1.00000
     28     -94.3353      1.00000
     29     -94.3201      1.00000
     30     -94.1610      1.00000
     31     -94.1505      1.00000
     32     -94.1030      1.00000
     33     -94.0124      1.00000
     34     -94.0019      1.00000
     35     -93.9521      1.00000
     36     -92.4209      1.00000
     37     -92.3784      1.00000
     38     -92.3663      1.00000
     39     -92.1399      1.00000
     40     -92.1001      1.00000
     41     -92.0853      1.00000
     42     -91.9134      1.00000
     43     -91.8891      1.00000
     44     -91.8520      1.00000
     45     -91.8412      1.00000
     46     -91.8270      1.00000
     47     -91.8167      1.00000
     48     -69.0273      1.00000
     49     -68.9619      1.00000
     50     -68.9370      1.00000
     51     -66.5782      1.00000
     52     -66.5663      1.00000
     53     -66.5576      1.00000
     54     -66.5528      1.00000
     55     -66.5417      1.00000
     56     -66.5337      1.00000
     57     -66.4465      1.00000
     58     -66.4353      1.00000
     59     -66.4345      1.00000
     60     -66.4241      1.00000
     61     -66.4178      1.00000
     62     -66.4066      1.00000
     63     -66.3552      1.00000
     64     -66.3382      1.00000
     65     -66.3223      1.00000
     66     -66.3011      1.00000
     67     -66.2976      1.00000
     68     -66.2685      1.00000
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     70     -66.2320      1.00000
     71     -66.2146      1.00000
     72     -66.2021      1.00000
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     74     -66.1559      1.00000
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     76     -66.0762      1.00000
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     78     -66.0211      1.00000
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     80     -65.9585      1.00000
     81     -65.9443      1.00000
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     83     -65.9233      1.00000
     84     -65.9198      1.00000
     85     -65.8859      1.00000
     86     -65.8838      1.00000
     87     -65.3617      1.00000
     88     -65.3594      1.00000
     89     -65.3248      1.00000
     90     -65.3180      1.00000
     91     -65.2742      1.00000
     92     -65.2715      1.00000
     93     -25.6836      1.00000
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     95     -24.9740      1.00000
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    170     -12.6042      1.00000
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    189     -10.0353      1.00000
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    191      -9.9244      1.00000
    192      -9.8821      1.00000
    193      -9.7913      1.00000
    194      -9.7651      1.00000
    195      -9.7120      1.00000
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    220      -8.4462      1.00000
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    224      -8.2291      1.00000
    225      -7.9650      1.00000
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    227      -7.6107      1.00000
    228      -7.5402      1.00000
    229      -7.4341      1.00000
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    231      -7.3425      1.00000
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    233      -7.1644      1.00000
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    237      -6.9849      1.00000
    238      -6.9254      1.00000
    239      -6.8499      1.00000
    240      -6.8158      1.00000
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    242      -6.6875      1.00000
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    248      -6.5306      1.00000
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    250      -6.4883      1.00000
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    254      -6.3980      1.00000
    255      -6.3784      1.00000
    256      -6.3668      1.00000
    257      -6.3574      1.00000
    258      -6.3182      1.00000
    259      -6.2986      1.00000
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    283      -5.4468      1.00000
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    287      -5.3425      1.00000
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    293      -5.1949      1.00000
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    295      -5.1583      1.00000
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    297      -5.1230      1.00000
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    300      -5.1022      1.00000
    301      -5.0639      1.00000
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    303      -5.0316      1.00000
    304      -5.0259      1.00000
    305      -4.9933      1.00000
    306      -4.9659      1.00000
    307      -4.9511      1.00000
    308      -4.9305      1.00000
    309      -4.8975      1.00000
    310      -4.8721      1.00000
    311      -4.8447      1.00000
    312      -4.7795      1.00000
    313      -4.6985      1.00000
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    315      -4.6577      1.00000
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    321      -4.4787      1.00000
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    325      -4.3113      1.00000
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    327      -4.2729      1.00000
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    333      -4.1118      1.00000
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    336      -4.0474      1.00000
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    340      -3.9870      1.00000
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    365      -3.3392      1.00000
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    367      -3.2507      1.00000
    368      -3.2120      1.00000
    369      -3.1710      1.00000
    370      -3.0686      1.00000
    371      -2.9184      1.00000
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    379      -2.2024      1.00000
    380      -2.1282      1.00000
    381       0.1822      1.00000
    382       0.2286      1.00000
    383       0.2392      1.00000
    384       0.2545      1.00000
    385       0.3375      1.00000
    386       0.6811      1.00000
    387       3.3337      0.00000
    388       3.9955      0.00000
    389       4.1122      0.00000
    390       4.3855      0.00000
    391       4.4465      0.00000
    392       4.6409      0.00000
    393       4.6916      0.00000
    394       4.7781      0.00000
    395       5.0097      0.00000
    396       5.0471      0.00000
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    398       5.1719      0.00000
    399       5.2779      0.00000
    400       5.3551      0.00000
    401       5.4875      0.00000
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    403       5.5797      0.00000
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    419       6.5023      0.00000
    420       6.5580      0.00000
    421       6.5667      0.00000
    422       6.5877      0.00000
    423       6.6598      0.00000
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    427       6.7847      0.00000
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    429       6.8147      0.00000
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    512       9.1914      0.00000
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    520       9.4266      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
-80.005  15.859 -16.234   0.028   0.012  -0.042   0.024   0.010
 15.859   3.762  -6.479  -0.005  -0.002   0.006  -0.004  -0.002
-16.234  -6.479  15.957  -0.009  -0.001   0.002  -0.005  -0.000
  0.028  -0.005  -0.009 -72.642  -0.010  -0.001 -63.348  -0.009
  0.012  -0.002  -0.001  -0.010 -72.631  -0.003  -0.009 -63.342
 -0.042   0.006   0.002  -0.001  -0.003 -72.652  -0.004  -0.005
  0.024  -0.004  -0.005 -63.348  -0.009  -0.004 -55.291  -0.008
  0.010  -0.002  -0.000  -0.009 -63.342  -0.005  -0.008 -55.289
 -0.036   0.004  -0.001  -0.004  -0.005 -63.359  -0.006  -0.005
  0.015  -0.000   0.016   8.902   0.005   0.036   5.289   0.006
  0.008  -0.000   0.003   0.005   8.946   0.016   0.006   5.336
 -0.016   0.006  -0.024   0.036   0.016   8.927   0.039   0.018
 -0.002  -0.019   0.023  -0.036   0.000   0.029  -0.032   0.000
 -0.010  -0.003   0.006   0.017   0.030   0.000   0.016   0.028
  0.010  -0.009   0.010  -0.018   0.012   0.023  -0.017   0.011
 -0.004  -0.009   0.012   0.000  -0.035   0.008   0.000  -0.032
 -0.006  -0.007   0.010  -0.033  -0.004  -0.039  -0.030  -0.004
 -0.026   0.008   0.034   0.025   0.000  -0.023   0.021   0.000
  0.003   0.001   0.005  -0.010  -0.022   0.000  -0.009  -0.018
 -0.020   0.004   0.015   0.013  -0.010  -0.015   0.011  -0.008
 -0.010   0.004   0.014   0.000   0.024  -0.009   0.000   0.020
 -0.004   0.003   0.010   0.021   0.000   0.026   0.019   0.001
  0.054   0.025  -0.015  -0.002  -0.000   0.003   0.000  -0.000
  0.005   0.005  -0.003  -0.001   0.000  -0.000  -0.003  -0.002
  0.029   0.010  -0.005   0.000   0.003   0.001   0.001   0.003
  0.024   0.011  -0.006  -0.000  -0.003   0.004  -0.000  -0.001
  0.017   0.009  -0.006   0.003   0.002  -0.002   0.005   0.003
 -0.002  -0.001   0.004  -0.004   0.001  -0.011  -0.003   0.001
  0.000   0.000  -0.001  -0.006  -0.010  -0.002  -0.004  -0.007
 -0.000   0.000   0.001  -0.006  -0.004   0.004  -0.004  -0.004
 -0.001   0.000   0.001   0.002  -0.004   0.004   0.002  -0.003
  0.001  -0.000  -0.002   0.004  -0.006  -0.003   0.003  -0.005
 -0.003  -0.001   0.007   0.004  -0.004  -0.005   0.003  -0.003
 -0.001  -0.001   0.000   0.015   0.000  -0.007   0.012   0.000
  0.003   0.003   0.001   0.008  -0.002   0.019   0.009  -0.002
 -0.001  -0.000  -0.001   0.011   0.015   0.005   0.012   0.018
  0.000   0.000  -0.000   0.008   0.011  -0.009   0.010   0.011
  0.001   0.001  -0.000  -0.006   0.003  -0.009  -0.006   0.005
 -0.002  -0.001  -0.000  -0.009   0.012   0.000  -0.010   0.013
  0.007   0.005   0.003  -0.011   0.008   0.010  -0.011   0.009
  0.002   0.001   0.001  -0.029  -0.000   0.016  -0.032  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.055  15.860 -16.201   0.036   0.013  -0.048   0.033   0.012
 15.860   3.733  -6.571  -0.009  -0.003   0.009  -0.009  -0.003
-16.201  -6.571  15.459   0.013   0.003  -0.012   0.004   0.001
  0.036  -0.009   0.013 -72.589  -0.024  -0.035 -63.300  -0.020
  0.013  -0.003   0.003  -0.024 -72.608  -0.029  -0.020 -63.316
 -0.048   0.009  -0.012  -0.035  -0.029 -72.627  -0.029  -0.024
  0.033  -0.009   0.004 -63.300  -0.020  -0.029 -55.254  -0.017
  0.012  -0.003   0.001  -0.020 -63.316  -0.024  -0.017 -55.267
 -0.042   0.008  -0.007  -0.029  -0.024 -63.333  -0.024  -0.021
  0.040   0.005  -0.038   9.024  -0.012  -0.020   5.386  -0.010
  0.012   0.001  -0.008  -0.012   9.008  -0.016  -0.010   5.374
 -0.033   0.001   0.006  -0.020  -0.016   9.005  -0.015  -0.013
 -0.038   0.008  -0.026  -0.039   0.000   0.033  -0.034   0.000
 -0.026   0.005  -0.009   0.015   0.034   0.000   0.014   0.029
 -0.001   0.002  -0.009  -0.020   0.013   0.023  -0.017   0.011
 -0.032   0.007  -0.016   0.000  -0.039   0.011   0.000  -0.033
 -0.021   0.004  -0.010  -0.036  -0.002  -0.040  -0.031  -0.002
  0.028  -0.010   0.025   0.032   0.001  -0.031   0.028   0.000
  0.023  -0.004   0.004  -0.007  -0.029   0.001  -0.008  -0.028
 -0.001  -0.003   0.009   0.017  -0.011  -0.017   0.016  -0.010
  0.026  -0.007   0.012   0.001   0.031  -0.013   0.000   0.028
  0.017  -0.004   0.006   0.029  -0.003   0.029   0.027  -0.002
 -0.021   0.012  -0.010  -0.023  -0.001   0.029  -0.019  -0.001
 -0.019   0.002  -0.005  -0.000   0.026  -0.001  -0.002   0.023
  0.000   0.004  -0.002  -0.015   0.009   0.010  -0.013   0.008
 -0.022   0.005  -0.007  -0.001  -0.023   0.013  -0.001  -0.019
 -0.013   0.004  -0.005  -0.023   0.007  -0.016  -0.019   0.007
 -0.002  -0.000   0.004  -0.002  -0.001  -0.001  -0.002  -0.001
  0.001   0.000  -0.002  -0.001  -0.002  -0.002  -0.001  -0.001
  0.000  -0.000  -0.001   0.000  -0.002  -0.000   0.001  -0.001
 -0.000  -0.000   0.001   0.001   0.001   0.001   0.001   0.001
  0.001   0.000  -0.002  -0.000  -0.001   0.001  -0.000  -0.001
 -0.004  -0.001   0.009   0.000  -0.001  -0.001   0.000  -0.001
 -0.001  -0.000   0.004   0.002   0.000  -0.000   0.001   0.000
  0.004   0.003  -0.000   0.012   0.002   0.013   0.010   0.002
 -0.001  -0.001  -0.001   0.009   0.012   0.011   0.008   0.011
  0.000  -0.000  -0.001  -0.001   0.011  -0.001  -0.000   0.009
  0.001   0.001  -0.001  -0.006  -0.003  -0.006  -0.005  -0.002
 -0.002  -0.001   0.001  -0.001   0.011  -0.003  -0.001   0.010
  0.007   0.006  -0.001  -0.005   0.008   0.008  -0.004   0.007
  0.002   0.002   0.000  -0.009  -0.000   0.004  -0.009  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.008   0.005   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
  0.008   1.020  -0.001  -0.140  -0.035   0.054   0.150   0.037  -0.056  -0.004  -0.001   0.002   0.088   0.020   0.030   0.042
  0.005  -0.001   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
  0.001  -0.140   0.001   2.092   0.002  -0.075  -0.122  -0.002   0.080   0.004   0.000  -0.002  -0.012   0.044   0.005   0.003
  0.000  -0.035   0.000   0.002   2.005  -0.031  -0.002  -0.028   0.034   0.000   0.002  -0.001   0.003  -0.010  -0.009  -0.009
 -0.001   0.054  -0.001  -0.075  -0.031   2.072   0.080   0.034  -0.100  -0.002  -0.001   0.003  -0.035   0.010   0.023  -0.035
 -0.001   0.150  -0.001  -0.122  -0.002   0.080   0.158   0.002  -0.086  -0.004  -0.000   0.002   0.014  -0.048  -0.006  -0.003
 -0.000   0.037  -0.000  -0.002  -0.028   0.034   0.002   0.058  -0.037  -0.000  -0.001   0.001  -0.003   0.010   0.010   0.010
  0.001  -0.056   0.001   0.080   0.034  -0.100  -0.086  -0.037   0.137   0.002   0.001  -0.003   0.038  -0.011  -0.026   0.038
  0.000  -0.004   0.000   0.004   0.000  -0.002  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.001   0.002  -0.000   0.000
  0.000  -0.001   0.000   0.000   0.002  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001
 -0.000   0.002  -0.000  -0.002  -0.001   0.003   0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.001  -0.001
  0.000   0.088   0.000  -0.012   0.003  -0.035   0.014  -0.003   0.038  -0.001   0.000  -0.001   1.993  -0.001  -0.002  -0.003
  0.000   0.020  -0.000   0.044  -0.010   0.010  -0.048   0.010  -0.011   0.002   0.000   0.000  -0.001   2.003   0.001  -0.002
 -0.000   0.030  -0.000   0.005  -0.009   0.023  -0.006   0.010  -0.026  -0.000  -0.000   0.001  -0.002   0.001   1.996  -0.003
  0.000   0.042   0.000   0.003  -0.009  -0.035  -0.003   0.010   0.038   0.000  -0.001  -0.001  -0.003  -0.002  -0.003   2.002
  0.000   0.034  -0.000  -0.018  -0.045  -0.047   0.020   0.049   0.052  -0.001  -0.001  -0.002  -0.010   0.006   0.000  -0.005
  0.000  -0.002  -0.000  -0.007  -0.001   0.006   0.008   0.001  -0.007  -0.000  -0.000   0.000  -0.004  -0.001  -0.000  -0.001
 -0.000   0.001   0.000  -0.002   0.003  -0.001   0.002  -0.004   0.001  -0.000   0.000  -0.000  -0.001  -0.006  -0.001   0.001
  0.000  -0.002  -0.000  -0.003  -0.000   0.004   0.004   0.000  -0.004  -0.000  -0.000   0.000  -0.000  -0.001  -0.004   0.000
 -0.000  -0.000  -0.000  -0.001  -0.004   0.005   0.001   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.005
  0.000   0.001   0.000  -0.003   0.003  -0.004   0.004  -0.003   0.004  -0.000   0.000  -0.000   0.002  -0.003  -0.001   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  -0.001   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  -0.001  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   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   0.001  -0.000   0.000  -0.001   0.003   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.005   0.001  -0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.003  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.001   0.003  -0.000  -0.002
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.001  -0.003  -0.000
  0.000   0.001   0.000  -0.000   0.002  -0.001   0.000  -0.002   0.001  -0.000   0.000  -0.000   0.000   0.002  -0.001  -0.002
 -0.000  -0.001  -0.000  -0.001   0.000   0.002   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.004  -0.000
  0.001   0.001  -0.000  -0.002   0.000   0.002   0.002   0.000  -0.002  -0.000  -0.000   0.000  -0.001   0.003  -0.000   0.004
  0.000   0.001  -0.000  -0.004   0.001   0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.004  -0.001  -0.001   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   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
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   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  -0.001  -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  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.914   0.001   0.198   0.040  -0.124  -0.216  -0.044   0.135   0.006   0.001  -0.004   0.100   0.024   0.042   0.051
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.198  -0.000  -0.040  -0.007   0.024   0.049   0.007  -0.029  -0.001  -0.000   0.000  -0.031  -0.003  -0.023  -0.004
 -0.000   0.040  -0.000  -0.007  -0.004   0.006   0.007   0.006  -0.008  -0.000   0.000   0.000  -0.001   0.040   0.009  -0.030
 -0.000  -0.124   0.000   0.024   0.006  -0.019  -0.029  -0.008   0.023   0.000   0.000  -0.000   0.040   0.001   0.011   0.016
  0.000  -0.216   0.000   0.049   0.007  -0.029  -0.059  -0.007   0.035   0.002   0.000  -0.001   0.034   0.003   0.025   0.004
  0.000  -0.044   0.000   0.007   0.006  -0.008  -0.007  -0.009   0.010   0.000   0.000  -0.000   0.001  -0.044  -0.010   0.033
 -0.000   0.135  -0.000  -0.029  -0.008   0.023   0.035   0.010  -0.029  -0.001  -0.000   0.001  -0.043  -0.001  -0.012  -0.017
  0.000   0.006  -0.000  -0.001  -0.000   0.000   0.002   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   0.002   0.000  -0.001
 -0.000  -0.004   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000   0.002   0.000   0.000   0.001
  0.000   0.100  -0.001  -0.031  -0.001   0.040   0.034   0.001  -0.043  -0.001  -0.000   0.002  -0.003  -0.002  -0.004  -0.005
  0.000   0.024  -0.000  -0.003   0.040   0.001   0.003  -0.044  -0.001  -0.000   0.002   0.000  -0.002   0.007  -0.001  -0.002
  0.000   0.042  -0.000  -0.023   0.009   0.011   0.025  -0.010  -0.012  -0.001   0.000   0.000  -0.004  -0.001   0.006  -0.002
  0.000   0.051  -0.000  -0.004  -0.030   0.016   0.004   0.033  -0.017  -0.000  -0.001   0.001  -0.005  -0.002  -0.002   0.004
  0.000   0.038  -0.000  -0.039   0.008  -0.020   0.042  -0.009   0.022  -0.001   0.000  -0.001  -0.003  -0.001  -0.001  -0.002
  0.000  -0.005   0.000   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.011   0.001  -0.001   0.001
  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  -0.011   0.000   0.002
  0.000  -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  -0.010   0.001
  0.000  -0.003   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.010
  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  -0.001   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001   0.000   0.001   0.000   0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.002  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.002   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.000  -0.002
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.003  -0.000
  0.000  -0.000   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.002  -0.001  -0.001
  0.000   0.001  -0.000  -0.001   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.002  -0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.002   0.000   0.002
 -0.000  -0.001  -0.000  -0.002  -0.000   0.001  -0.000   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   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0086: real time      0.0086
    FORNL :  cpu time      0.2661: real time      0.2668
    STRESS:  cpu time      3.0684: real time      3.0759
    FORCOR:  cpu time      0.4720: real time      0.4732
    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   961.25751   961.25751   961.25751
  Ewald   -1385.67157   130.66740 -2876.63647  1051.44163  -286.73129   810.21803
  Hartree 21735.39893 23140.61971 20451.29078  1002.98706  -302.68836   745.88415
  E(xc)   -4581.45018 -4581.57873 -4580.65558     0.30289    -0.18653     0.26097
  Local  -35699.94047-38623.15638-32931.47574 -2058.53797   594.29089 -1555.56136
  n-local   422.86655   426.73734   413.44439    -2.54014     9.89463     2.45432
  augment  3759.43492  3759.72596  3761.74529     1.22476    -0.71703     0.65997
  Kinetic 14788.49848 14786.02992 14801.25990     5.15082   -13.94184    -3.92065
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.39417     0.30273     0.23008     0.02905    -0.07953    -0.00457
  in kB       0.26521     0.20368     0.15480     0.01955    -0.05351    -0.00307
  external pressure =        0.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.30
      direct lattice vectors                 reciprocal lattice vectors
    13.766747043  0.058903960  0.026690780     0.072460220  0.041925051 -0.000415031
    -6.836087264 11.815532502  0.054013781    -0.000360252  0.084428267 -0.000511817
     0.032343745  0.088669647 14.603994932    -0.000131098 -0.000388887  0.068477066

  length of vectors
    13.766898932 13.650707486 14.604299929     0.083715983  0.084430587  0.068478296


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.123E+04 -.728E+03 0.315E+03   -.123E+04 0.735E+03 -.313E+03   0.406E+01 -.644E+01 -.193E+01
   -.193E+03 0.160E+03 -.190E+03   0.197E+03 -.154E+03 0.192E+03   -.375E+01 -.590E+01 -.145E+01
   -.243E+03 0.148E+03 -.165E+03   0.248E+03 -.140E+03 0.167E+03   -.548E+01 -.795E+01 -.222E+01
   0.257E+03 -.175E+03 0.107E+03   -.262E+03 0.167E+03 -.109E+03   0.534E+01 0.825E+01 0.200E+01
   -.940E+02 -.178E+03 0.252E+03   0.919E+02 0.173E+03 -.254E+03   0.209E+01 0.481E+01 0.204E+01
   0.273E+03 -.159E+03 0.178E+03   -.276E+03 0.151E+03 -.177E+03   0.302E+01 0.775E+01 -.146E+01
   0.136E+03 0.188E+03 0.315E+03   -.139E+03 -.194E+03 -.313E+03   0.234E+01 0.618E+01 -.191E+01
   -.298E+03 0.927E+02 -.241E+03   0.301E+03 -.870E+02 0.239E+03   -.281E+01 -.572E+01 0.248E+01
   -.243E+03 0.161E+03 -.241E+03   0.246E+03 -.153E+03 0.240E+03   -.299E+01 -.788E+01 0.140E+01
   -.187E+03 -.125E+03 0.140E+03   0.186E+03 0.123E+03 -.138E+03   0.664E+00 0.135E+01 -.109E+01
   0.286E+03 -.354E+02 0.163E+03   -.286E+03 0.351E+02 -.162E+03   -.380E+00 0.267E+00 -.104E+01
   -.754E+02 0.183E+03 0.167E+03   0.716E+02 -.186E+03 -.171E+03   0.381E+01 0.349E+01 0.383E+01
   -.290E+03 0.394E+02 -.132E+03   0.290E+03 -.393E+02 0.130E+03   0.533E+00 -.712E-01 0.125E+01
   0.796E+02 -.117E+03 -.848E+02   -.761E+02 0.119E+03 0.875E+02   -.350E+01 -.213E+01 -.274E+01
   0.182E+03 0.905E+02 -.794E+02   -.181E+03 -.891E+02 0.785E+02   -.718E+00 -.132E+01 0.884E+00
   -.398E+02 0.287E+03 0.124E+03   0.338E+02 -.285E+03 -.127E+03   0.590E+01 -.219E+01 0.311E+01
   -.232E+03 -.208E+03 0.118E+03   0.235E+03 0.205E+03 -.110E+03   -.371E+01 0.316E+01 -.816E+01
   -.218E+03 -.143E+03 0.275E+03   0.221E+03 0.143E+03 -.268E+03   -.258E+01 0.567E+00 -.769E+01
   -.547E+01 0.349E+03 0.246E+03   0.414E+01 -.342E+03 -.248E+03   0.132E+01 -.731E+01 0.132E+01
   -.196E+01 -.342E+03 -.229E+03   0.407E+01 0.333E+03 0.231E+03   -.212E+01 0.827E+01 -.163E+01
   0.238E+03 0.148E+03 -.275E+03   -.241E+03 -.147E+03 0.267E+03   0.280E+01 -.662E+00 0.809E+01
   0.527E+02 -.277E+03 -.194E+03   -.468E+02 0.275E+03 0.197E+03   -.596E+01 0.195E+01 -.357E+01
   0.160E+03 0.300E+03 -.347E+03   -.162E+03 -.296E+03 0.341E+03   0.225E+01 -.386E+01 0.648E+01
   -.541E+01 -.926E+02 -.656E+02   0.536E+01 0.931E+02 0.658E+02   0.250E-01 -.536E+00 -.177E+00
   -.124E+02 -.130E+03 -.120E+03   0.127E+02 0.128E+03 0.124E+03   -.278E+00 0.160E+01 -.450E+01
   0.148E+03 0.376E+02 -.101E+03   -.151E+03 -.381E+02 0.988E+02   0.354E+01 0.541E+00 0.270E+01
   0.134E+03 0.345E+02 -.784E+02   -.136E+03 -.327E+02 0.747E+02   0.236E+01 -.187E+01 0.389E+01
   0.679E+02 -.306E+02 -.346E+02   -.664E+02 0.327E+02 0.315E+02   -.161E+01 -.221E+01 0.319E+01
   -.701E+02 -.138E+03 -.154E+03   0.714E+02 0.137E+03 0.158E+03   -.127E+01 0.447E+00 -.482E+01
   -.948E+02 0.754E+02 -.653E+02   0.942E+02 -.751E+02 0.651E+02   0.588E+00 -.386E+00 0.275E+00
   0.222E+02 0.153E+03 0.500E+02   -.235E+02 -.153E+03 -.542E+02   0.136E+01 -.905E+00 0.440E+01
   -.132E+03 -.402E+02 0.437E+02   0.134E+03 0.383E+02 -.399E+02   -.248E+01 0.194E+01 -.397E+01
   0.133E+02 0.116E+03 0.123E+03   -.134E+02 -.114E+03 -.127E+03   0.171E+00 -.143E+01 0.466E+01
   0.166E+02 0.104E+03 0.874E+02   -.168E+02 -.104E+03 -.875E+02   0.124E+00 0.524E+00 0.116E+00
   -.155E+03 -.407E+02 0.110E+03   0.158E+03 0.411E+02 -.108E+03   -.348E+01 -.496E+00 -.265E+01
   0.920E+02 -.742E+02 0.875E+02   -.916E+02 0.738E+02 -.873E+02   -.398E+00 0.367E+00 -.265E+00
   -.106E+03 0.136E+02 0.708E+02   0.105E+03 -.155E+02 -.682E+02   0.173E+01 0.197E+01 -.270E+01
   -.157E+03 0.117E+02 -.205E+03   0.160E+03 -.367E+02 0.219E+03   -.317E+01 0.251E+02 -.142E+02
   -.129E+03 0.247E+01 -.285E+03   0.130E+03 -.312E+02 0.301E+03   -.115E+01 0.289E+02 -.154E+02
   0.186E+03 -.135E+03 -.320E+03   -.178E+03 0.148E+03 0.346E+03   -.746E+01 -.124E+02 -.256E+02
   -.228E+03 -.209E+02 0.214E+03   0.249E+03 0.221E+02 -.221E+03   -.208E+02 -.121E+01 0.748E+01
   0.158E+03 -.616E+01 0.156E+03   -.161E+03 0.337E+02 -.169E+03   0.358E+01 -.277E+02 0.131E+02
   0.158E+03 -.142E+03 -.268E+03   -.147E+03 0.157E+03 0.289E+03   -.104E+02 -.151E+02 -.204E+02
   -.784E+02 -.135E+03 0.152E+03   0.105E+03 0.124E+03 -.155E+03   -.264E+02 0.107E+02 0.244E+01
   0.223E+02 -.218E+03 -.240E+03   -.130E+01 0.237E+03 0.259E+03   -.210E+02 -.189E+02 -.186E+02
   0.161E+03 -.136E+02 0.230E+03   -.165E+03 0.381E+02 -.245E+03   0.333E+01 -.246E+02 0.150E+02
   0.129E+03 -.854E+01 0.299E+03   -.131E+03 0.373E+02 -.315E+03   0.125E+01 -.289E+02 0.160E+02
   -.208E+03 0.410E+02 -.336E+03   0.212E+03 -.681E+02 0.352E+03   -.410E+01 0.272E+02 -.159E+02
   -.261E+03 0.536E+02 0.196E+03   0.282E+03 -.507E+02 -.198E+03   -.212E+02 -.285E+01 0.205E+01
   0.209E+03 -.240E+02 -.188E+03   -.228E+03 0.216E+02 0.191E+03   0.189E+02 0.244E+01 -.279E+01
   -.149E+03 0.128E+03 0.226E+03   0.138E+03 -.144E+03 -.246E+03   0.102E+02 0.155E+02 0.201E+02
   0.246E+03 0.254E+02 -.269E+03   -.267E+03 -.266E+02 0.277E+03   0.210E+02 0.122E+01 -.850E+01
   -.452E+02 0.203E+03 0.267E+03   0.243E+02 -.219E+03 -.288E+03   0.210E+02 0.160E+02 0.206E+02
   0.834E+02 0.153E+03 -.120E+03   -.111E+03 -.144E+03 0.121E+03   0.280E+02 -.929E+01 -.172E+01
   -.231E+03 0.144E+03 0.349E+03   0.223E+03 -.158E+03 -.374E+03   0.782E+01 0.147E+02 0.249E+02
   -.171E+03 -.271E+03 0.944E+02   0.164E+03 0.302E+03 -.867E+02   0.702E+01 -.303E+02 -.775E+01
   -.168E+03 -.307E+03 0.485E+02   0.160E+03 0.339E+03 -.427E+02   0.787E+01 -.325E+02 -.579E+01
   0.407E+03 -.535E+02 -.751E+01   -.434E+03 0.391E+02 0.208E+02   0.275E+02 0.145E+02 -.133E+02
   -.211E+03 0.317E+03 -.164E+03   0.223E+03 -.330E+03 0.175E+03   -.127E+02 0.125E+02 -.115E+02
   -.180E+03 -.350E+03 0.360E+02   0.167E+03 0.382E+03 -.361E+02   0.135E+02 -.312E+02 0.161E+00
   0.386E+03 -.195E+03 0.266E+01   -.413E+03 0.193E+03 0.116E+02   0.271E+02 0.182E+01 -.143E+02
   -.211E+03 0.243E+03 -.138E+03   0.221E+03 -.254E+03 0.149E+03   -.986E+01 0.108E+02 -.109E+02
   0.239E+03 -.293E+03 0.748E+02   -.266E+03 0.293E+03 -.604E+02   0.271E+02 0.868E-01 -.144E+02
   -.583E+02 0.285E+03 0.461E+02   0.790E+02 -.289E+03 -.313E+02   -.208E+02 0.401E+01 -.149E+02
   0.218E+03 -.315E+03 0.139E+03   -.231E+03 0.328E+03 -.151E+03   0.124E+02 -.126E+02 0.122E+02
   -.392E+03 0.208E+03 -.355E+02   0.422E+03 -.205E+03 0.243E+02   -.304E+02 -.293E+01 0.112E+02
   0.201E+03 -.102E+03 0.203E+03   -.211E+03 0.110E+03 -.213E+03   0.101E+02 -.834E+01 0.986E+01
   0.663E+02 -.300E+03 -.188E+02   -.875E+02 0.307E+03 0.310E+01   0.213E+02 -.680E+01 0.158E+02
   -.385E+03 0.509E+02 0.185E+02   0.410E+03 -.358E+02 -.315E+02   -.253E+02 -.151E+02 0.130E+02
   -.380E+03 0.188E+03 -.246E+02   0.407E+03 -.187E+03 0.886E+01   -.268E+02 -.379E+00 0.157E+02
   0.138E+03 0.363E+03 -.165E+03   -.126E+03 -.394E+03 0.164E+03   -.122E+02 0.310E+02 0.114E+01
   0.192E+03 0.284E+03 -.770E+02   -.185E+03 -.315E+03 0.690E+02   -.676E+01 0.304E+02 0.795E+01
   0.168E+03 0.276E+03 -.357E+02   -.160E+03 -.309E+03 0.305E+02   -.807E+01 0.329E+02 0.521E+01
   0.880E+02 -.106E+03 -.305E+03   -.669E+02 0.111E+03 0.328E+03   -.212E+02 -.586E+01 -.239E+02
   0.509E+02 -.243E+03 -.335E+03   -.276E+02 0.255E+03 0.355E+03   -.234E+02 -.120E+02 -.198E+02
   0.102E+03 0.107E+03 -.319E+03   -.114E+03 -.864E+02 0.337E+03   0.116E+02 -.208E+02 -.183E+02
   -.276E+02 0.274E+03 0.284E+03   0.362E+01 -.288E+03 -.308E+03   0.240E+02 0.137E+02 0.239E+02
   -.110E+03 -.141E+03 0.214E+03   0.125E+03 0.119E+03 -.228E+03   -.146E+02 0.222E+02 0.145E+02
   0.105E+03 0.144E+03 -.285E+03   -.119E+03 -.122E+03 0.300E+03   0.148E+02 -.214E+02 -.145E+02
   -.698E+02 0.137E+03 0.330E+03   0.478E+02 -.143E+03 -.352E+03   0.221E+02 0.571E+01 0.229E+02
   0.115E+03 0.870E+02 -.187E+03   -.136E+03 -.730E+02 0.199E+03   0.212E+02 -.141E+02 -.118E+02
   -.134E+03 -.115E+03 0.230E+03   0.153E+03 0.999E+02 -.242E+03   -.196E+02 0.150E+02 0.123E+02
   -.109E+03 -.112E+03 0.337E+03   0.122E+03 0.923E+02 -.356E+03   -.132E+02 0.197E+02 0.197E+02
   0.216E+02 -.262E+03 -.362E+03   0.284E+01 0.277E+03 0.386E+03   -.245E+02 -.147E+02 -.234E+02
   -.477E+02 0.240E+03 0.351E+03   0.248E+02 -.253E+03 -.372E+03   0.230E+02 0.131E+02 0.206E+02
   0.236E+03 -.967E+02 0.374E+03   -.248E+03 0.941E+02 -.396E+03   0.121E+02 0.256E+01 0.219E+02
   -.197E+03 0.745E+02 -.367E+03   0.207E+03 -.726E+02 0.386E+03   -.994E+01 -.182E+01 -.191E+02
   0.445E+02 0.215E+01 0.505E+03   -.553E+02 -.248E+01 -.527E+03   0.109E+02 0.327E+00 0.227E+02
   0.180E+03 -.168E+02 0.301E+03   -.175E+03 0.367E+02 -.322E+03   -.486E+01 -.200E+02 0.218E+02
   -.200E+03 0.316E+02 -.287E+03   0.198E+03 -.526E+02 0.310E+03   0.201E+01 0.210E+02 -.226E+02
   -.230E+03 0.927E+02 -.407E+03   0.242E+03 -.906E+02 0.429E+03   -.125E+02 -.211E+01 -.221E+02
   0.138E+03 -.242E+03 -.689E+02   -.142E+03 0.257E+03 0.485E+02   0.378E+01 -.144E+02 0.205E+02
   0.144E+03 -.302E+03 -.217E+03   -.150E+03 0.319E+03 0.210E+03   0.674E+01 -.170E+02 0.759E+01
   0.144E+03 0.276E+03 -.815E+02   -.144E+03 -.292E+03 0.555E+02   0.208E+00 0.161E+02 0.261E+02
   -.490E+03 0.357E+02 0.505E+02   0.512E+03 -.405E+02 -.580E+02   -.222E+02 0.474E+01 0.749E+01
   0.182E+03 0.342E+03 -.149E+02   -.188E+03 -.367E+03 -.953E+01   0.608E+01 0.242E+02 0.245E+02
   0.830E+02 0.270E+03 0.123E+02   -.848E+02 -.295E+03 -.345E+02   0.180E+01 0.246E+02 0.223E+02
   -.372E+03 0.609E+02 -.685E+02   0.397E+03 -.673E+02 0.499E+02   -.249E+02 0.637E+01 0.187E+02
   -.403E+03 0.492E+02 0.103E+03   0.420E+03 -.529E+02 -.110E+03   -.171E+02 0.367E+01 0.725E+01
   -.485E+02 -.282E+03 -.235E+03   0.492E+02 0.294E+03 0.228E+03   -.658E+00 -.117E+02 0.761E+01
   0.429E+03 -.497E+02 -.119E+03   -.447E+03 0.538E+02 0.126E+03   0.180E+02 -.410E+01 -.728E+01
   -.894E+02 0.315E+03 0.162E+03   0.897E+02 -.332E+03 -.154E+03   -.282E+00 0.170E+02 -.824E+01
   0.397E+03 0.120E+03 -.144E+03   -.416E+03 -.114E+03 0.152E+03   0.197E+02 -.571E+01 -.762E+01
   0.373E+03 -.739E+02 0.104E+03   -.398E+03 0.806E+02 -.855E+02   0.252E+02 -.666E+01 -.185E+02
   -.140E+03 0.249E+03 0.982E+02   0.145E+03 -.263E+03 -.778E+02   -.516E+01 0.142E+02 -.205E+02
   -.136E+03 0.274E+03 0.202E+03   0.142E+03 -.290E+03 -.195E+03   -.622E+01 0.160E+02 -.764E+01
   -.177E+03 -.344E+03 -.767E+01   0.183E+03 0.369E+03 0.315E+02   -.577E+01 -.250E+02 -.239E+02
   -.105E+03 -.258E+03 0.580E+02   0.107E+03 0.281E+03 -.353E+02   -.155E+01 -.229E+02 -.227E+02
   -.155E+03 -.271E+03 0.674E+02   0.156E+03 0.286E+03 -.414E+02   -.949E+00 -.151E+02 -.261E+02
 -----------------------------------------------------------------------------------------------
   0.387E+01 0.216E+01 0.140E+00   0.000E+00 0.171E-11 -.647E-12   -.412E+01 -.215E+01 0.312E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.39501      6.69372      3.97269        -0.073571     -0.086331      0.135687
      1.53628      5.25993     11.34467        -0.010428      0.028635     -0.000258
      8.45678      1.28901      6.42603         0.018853      0.042621     -0.014634
     -1.48701     10.66520      8.25158        -0.030571     -0.019136      0.006358
      5.43513      6.71070      3.37795        -0.041749     -0.050408     -0.027431
     -3.01933      8.00974      8.13830        -0.006788      0.015717     -0.019759
      3.83437      4.09749      3.37101         0.044898      0.065794      0.007660
      3.18907      7.88358     11.32534         0.006035     -0.017582     -0.012766
      9.97480      3.94421      6.56227        -0.011984     -0.024800      0.023158
     -3.66755     11.88109     13.12702        -0.000084      0.002726     -0.007980
     -1.51566      2.77227     13.03521        -0.009911      0.006985      0.011994
      5.38528      9.18474     13.21639         0.000729     -0.011252      0.024900
     -5.25503      9.17698      1.63645        -0.034279     -0.000509     -0.002050
      1.57421      2.77048      1.52397        -0.011012     -0.030418     -0.028256
     10.63441      0.08788      1.55151        -0.032639      0.015198     -0.006569
     -1.51304      5.27848      8.18318        -0.006530     -0.019764      0.002024
      3.15633      7.85993      8.25084        -0.005547      0.022748     -0.007762
     10.01262      3.92242      3.39543        -0.003158     -0.000200     -0.036502
      5.34992      1.37120      3.38414        -0.005455     -0.021944      0.010171
      1.65434     10.64292     11.28128        -0.004506      0.006150     -0.019109
     -3.04632      8.04860     11.29079         0.004072      0.007736      0.017188
      8.48086      6.66947      6.51254        -0.005357      0.010690      0.037057
      3.82012      4.11223      6.48533        -0.019105     -0.067074     -0.014009
     -1.49834      2.70072      1.61816        -0.024175      0.023635      0.001940
     -1.43883     10.74416     11.37358        -0.012125     -0.002392      0.017932
     -1.48327      5.31606     11.39079        -0.004873     -0.005129     -0.007369
      5.39201      1.32205      6.48400        -0.021462      0.017456     -0.024981
      5.44998      9.20843      1.72101         0.006519      0.008477     -0.001385
      5.43326      6.76373      6.53154         0.008835      0.016271      0.008158
     -3.69374     11.83399      1.59153         0.005011      0.011425      0.005222
      1.53684      5.16989      8.21903         0.004051      0.014699     -0.017448
      1.57682     10.63827      8.18777         0.036425     -0.047699      0.001751
      8.41551      1.23127      3.29694         0.010077      0.027544     -0.009470
      8.47491      9.26819     13.08217         0.007431      0.014600     -0.011839
      8.44833      6.64161      3.30025        -0.006372     -0.037840     -0.007545
     10.67072      0.15507     13.09038         0.007785      0.011275      0.025071
      1.55214      2.79491     12.99798        -0.002178     -0.015259      0.008300
     11.78911      1.32779      1.92395         0.007687     -0.002362      0.023251
     -1.89452      9.33748     11.68810         0.001665      0.002482      0.006892
      0.00982      5.50667     11.86438         0.014027      0.002410      0.006635
     -1.83256      6.94405      7.96020         0.011534      0.019449      0.003360
      1.97341      6.60129      7.95095         0.005028      0.013522     -0.012058
      6.89016      1.56031      6.83397        -0.000466      0.007792      0.026087
      4.89284     10.87112     13.13314         0.002711      0.004134      0.021083
      6.86136      9.61912      2.11576         0.024228     -0.018082      0.029755
     -4.81502     10.63850     12.74975        -0.007065     -0.001137     -0.028277
      8.86585      2.63834      2.97634        -0.001577     -0.014937     -0.016830
      5.00596      5.34054      6.86417         0.021586      0.002538      0.014548
      5.04144      3.03856      3.34190         0.010596      0.009129      0.028098
      2.02096      8.99397     11.36403        -0.012696      0.003500     -0.017304
      0.07777     10.39412      7.84863         0.002476     -0.000941     -0.031218
      8.78581      5.00321      6.76609        -0.009032     -0.000627     -0.012594
      0.13742      2.45269     12.55190         0.000358      0.003807     -0.024724
      2.03861      1.07190      1.55442        -0.021208      0.008022     -0.013588
      6.95230      6.41061      2.85362        -0.016656      0.018025     -0.019175
     11.39624      3.77051      2.36330         0.012094     -0.007215     -0.004803
     -2.30779     11.78905     12.04355         0.006008      0.004011     -0.007408
     -2.07860      4.18049     12.20473        -0.004410      0.005841      0.002213
     11.21612      4.18558      7.52210         0.001265      0.010565     -0.003883
      4.43179      7.77562      7.05475        -0.017490      0.007180     -0.008878
      4.89151      0.24229      7.46905        -0.012144      0.004644      0.006696
      4.34416      8.15216     12.38436        -0.003568      0.002557      0.004041
      4.95670      8.11407      2.70962        -0.030872     -0.011093      0.031813
      4.29213      0.38949      2.45382        -0.018262      0.009616     -0.008860
     -4.24582      7.76679      7.16081         0.004393     -0.010715     -0.007554
      2.10393      3.91474     12.07104         0.024922     -0.008500     -0.007668
      2.65349      3.75680      2.36609         0.016071     -0.010747     -0.001276
      2.68058     11.67212     12.20523         0.013978     -0.003204      0.000311
      9.00037      7.80502      2.49941         0.030514      0.014503     -0.014645
      2.07323     11.69665      7.17610         0.013268     -0.001344     -0.018166
      2.52805      4.16789      7.65069         0.011792     -0.008134     -0.003517
     -4.42813      8.19365     12.33073        -0.009000      0.001638      0.008724
      9.28603      0.18292      2.64116         0.012811     -0.018313      0.008956
     -0.06384      2.84180      2.09872        -0.000564      0.003584      0.025738
      0.00340     10.96515     11.75976         0.004558      0.002193      0.016771
     -2.20279      6.59336     11.73796         0.008152     -0.003039     -0.002780
      0.15141      4.91392      7.69551         0.005084     -0.002377     -0.016610
      2.33279      9.37823      7.91838         0.006841     -0.005389     -0.001744
      4.62935      2.57557      6.77561        -0.014917      0.025676     -0.018027
      7.03014      9.12774     12.63796         0.005123     -0.001668     -0.005917
      4.49618     10.35970      1.91189         0.004223     -0.003040     -0.002773
      2.46735      1.61505     12.78060         0.008170      0.007192      0.003145
      9.19833      5.38991      2.92196        -0.005175     -0.010605      0.013780
      6.82334      7.04484      7.02993         0.017573     -0.000831      0.006958
      6.97874      1.00435      2.89347         0.016278     -0.002387     -0.027017
     -2.38479      9.49845      7.73361        -0.000171     -0.000657     -0.006026
      2.47112      6.45764     11.74015         0.008570      0.007387     -0.000164
      4.46541      5.55469      2.89010         0.029023      0.004895      0.005813
     11.30072      1.46200     12.62542         0.004910     -0.010174     -0.010607
     -4.25718     10.50716      2.08415         0.008395     -0.005373      0.027421
      9.35604      2.44728      6.96196         0.004242      0.012637      0.005481
     -1.58750      2.98362      0.12181         0.005728     -0.008144     -0.017567
     -1.57142     11.00322      9.83132         0.009949     -0.000988      0.002224
     -1.47490      4.97230      9.93005         0.009908     -0.000881      0.012783
      3.76057      7.74249      9.83026         0.012258     -0.009192     -0.012235
      5.25978      0.80751      5.07360         0.028589     -0.014371      0.005610
      5.39875      8.64206      0.31910         0.009663     -0.026229     -0.010775
     -3.15024     11.67295      0.16562         0.007673     -0.023268      0.001134
     10.42059      3.83218      5.02657         0.007392     -0.016479     -0.001619
      5.45227      6.93483      4.97475         0.009328     -0.018046     -0.030478
     -3.48599      8.13940      9.66663        -0.007378      0.010429     -0.004323
      1.53195      4.91587      9.76361        -0.002246      0.000142     -0.000441
      3.28749      4.29722      4.87566        -0.010557      0.032295     -0.005695
     10.11639      0.31578     14.51354        -0.003820      0.015525      0.008694
      8.60124      9.00447     14.58039         0.007310      0.022039     -0.002568
      8.53385      0.98441      4.84009        -0.018492      0.017142     -0.002892
      1.71263     11.18916      9.58378        -0.009451      0.023825      0.018998
      1.58650      3.30910     14.42074        -0.004031      0.016927      0.009685
      8.45390      6.96029      4.76682        -0.023566      0.010593     -0.011459
 -----------------------------------------------------------------------------------
    total drift:                               -0.254778      0.006398      0.451699


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.67746309 eV

  energy  without entropy=    -1008.67746309  energy(sigma->0) =    -1008.67746309
 
 d Force = 0.6812620E-09[ 0.643E-09, 0.719E-09]  d Energy = 0.2222165E-05-0.222E-05
 d Force =-0.2300603E-06[-0.230E-06,-0.230E-06]  d Ewald  =-0.1657336E-06-0.643E-07


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


    POTLOK:  cpu time      2.2674: real time      2.2729


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


 stress matrix after NEB project (eV)
      0.39417      0.03149     -0.00457
      0.02905      0.30273     -0.08124
     -0.00394     -0.07953      0.23008
  FORCES: max atom, RMS     0.176852    0.032491
  FORCE total and by dimension    0.339211    0.135687
  Stress total and by dimension    0.561025    0.394175


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


    WAVPRE:  cpu time      0.0202: real time      0.0204
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45227.70 KBytes
  max/ min on nodes  :       1617.62        997.84

    ORTHCH:  cpu time      0.1863: real time      0.1867
    POTLOK:  cpu time      2.2967: real time      2.3023
    EDDIAG:  cpu time      0.5722: real time      0.5736
     LOOP+:  cpu time     35.2587: real time     35.3474


--------------------------------------- Ionic step       14  -------------------------------------------




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


    TRIAL :  cpu time      2.8816: real time      2.8889
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8890: real time      2.8963

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.1040852E-01  (-0.3096343E+00)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3824077 magnetization       0.0526245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83812322
  -Hartree energ DENC   =    -65323.71326141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73098696
  PAW double counting   =     84533.16686315   -91966.91715897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.52105707
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.66705076 eV

  energy without entropy =    -1008.66705076  energy(sigma->0) =    -1008.66705076


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




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


    TRIAL :  cpu time      3.0972: real time      3.1050
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0983: real time      3.1063

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.4763212E-02  (-0.4763211E-02)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3824077 magnetization       0.0526245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83812322
  -Hartree energ DENC   =    -65323.71326141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73098696
  PAW double counting   =     84533.16686315   -91966.91715897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.52582029
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67181397 eV

  energy without entropy =    -1008.67181397  energy(sigma->0) =    -1008.67181397


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




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


    TRIAL :  cpu time      3.4319: real time      3.4404
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4333: real time      3.4420

 eigenvalue-minimisations  :  3810
 total energy-change (2. order) :-0.7096981E-03  (-0.7096983E-03)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3824077 magnetization       0.0526245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83812322
  -Hartree energ DENC   =    -65323.71326141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73098696
  PAW double counting   =     84533.16686315   -91966.91715897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.52652998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67252367 eV

  energy without entropy =    -1008.67252367  energy(sigma->0) =    -1008.67252367


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




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


    TRIAL :  cpu time      2.5211: real time      2.5275
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5222: real time      2.5288

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.1667299E-04  (-0.1667223E-04)
 number of electron     770.9999959 magnetization      -1.0000000
 augmentation part      164.3824077 magnetization       0.0526245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83812322
  -Hartree energ DENC   =    -65323.71326141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73098696
  PAW double counting   =     84533.16686315   -91966.91715897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.52654666
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67254034 eV

  energy without entropy =    -1008.67254034  energy(sigma->0) =    -1008.67254034


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




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


    TRIAL :  cpu time      2.2255: real time      2.2310
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      2.3804: real time      2.3865

 eigenvalue-minimisations  :  1970
 total energy-change (2. order) :-0.2669767E-05  (-0.2670498E-05)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3791314 magnetization       0.0527843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83812322
  -Hartree energ DENC   =    -65323.71326141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.73098696
  PAW double counting   =     84533.16686315   -91966.91715897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.52654933
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67254301 eV

  energy without entropy =    -1008.67254301  energy(sigma->0) =    -1008.67254301


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4744: real time      0.4756
    SETDIJ:  cpu time      1.7587: real time      1.7629
    TRIAL :  cpu time      1.9412: real time      1.9463
    CORREC:  cpu time      3.1682: real time      3.1761
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.4996: real time      7.5187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9225791E-03  (-0.8161157E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3773024 magnetization       0.0528121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83812322
  -Hartree energ DENC   =    -65328.25551307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.01542362
  PAW double counting   =     84529.75361498   -91963.15893180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.61463590
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67346559 eV

  energy without entropy =    -1008.67346559  energy(sigma->0) =    -1008.67346559


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4728: real time      0.4740
    SETDIJ:  cpu time      1.7744: real time      1.7787
    TRIAL :  cpu time      1.9546: real time      1.9597
    CORREC:  cpu time      3.2882: real time      3.2964
    CHARGE:  cpu time      0.1569: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.6478: real time      7.6674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8887688E-04  (-0.2586361E-03)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3784978 magnetization       0.0526493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83812322
  -Hartree energ DENC   =    -65327.76423256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.99231452
  PAW double counting   =     84529.57630730   -91962.81966389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.24485643
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67355447 eV

  energy without entropy =    -1008.67355447  energy(sigma->0) =    -1008.67355447


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4866: real time      0.4878
    SETDIJ:  cpu time      1.8141: real time      1.8184
    TRIAL :  cpu time      1.8735: real time      1.8785
    CORREC:  cpu time      3.1867: real time      3.1958
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.5140: real time      7.5345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2865394E-03  (-0.1438695E-03)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3766345 magnetization       0.0526917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83812322
  -Hartree energ DENC   =    -65326.85815983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.92004154
  PAW double counting   =     84532.24281919   -91965.79073812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.77438037
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67384101 eV

  energy without entropy =    -1008.67384101  energy(sigma->0) =    -1008.67384101


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4672: real time      0.4683
    SETDIJ:  cpu time      1.8346: real time      1.8390
    TRIAL :  cpu time      1.8915: real time      1.8965
    CORREC:  cpu time      3.2059: real time      3.2139
    CHARGE:  cpu time      0.1641: real time      0.1645
    --------------------------------------------
      LOOP:  cpu time      7.5643: real time      7.5836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1339950E-03  (-0.1014835E-03)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3737536 magnetization       0.0527895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83812322
  -Hartree energ DENC   =    -65326.29833671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.88076637
  PAW double counting   =     84533.32693771   -91966.87951802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.29040094
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67397500 eV

  energy without entropy =    -1008.67397500  energy(sigma->0) =    -1008.67397500


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5316: real time      0.5329
    SETDIJ:  cpu time      1.8217: real time      1.8261
    TRIAL :  cpu time      1.9614: real time      1.9665
    CORREC:  cpu time      3.2148: real time      3.2228
    CHARGE:  cpu time      0.1603: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time      7.6913: real time      7.7105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9219033E-04  (-0.1245042E-03)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3707760 magnetization       0.0528081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83812322
  -Hartree energ DENC   =    -65325.90423955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.85192620
  PAW double counting   =     84534.15872378   -91967.66350329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.70355090
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67406719 eV

  energy without entropy =    -1008.67406719  energy(sigma->0) =    -1008.67406719


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5325: real time      0.5338
    SETDIJ:  cpu time      1.9180: real time      1.9226
    TRIAL :  cpu time      1.8637: real time      1.8687
    CORREC:  cpu time      3.2542: real time      3.2623
    CHARGE:  cpu time      0.1890: real time      0.1895
    --------------------------------------------
      LOOP:  cpu time      7.7585: real time      7.7784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1158543E-03  (-0.7124349E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3681915 magnetization       0.0527226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83812322
  -Hartree energ DENC   =    -65325.84341940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.83891100
  PAW double counting   =     84534.80623511   -91968.29534435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.76714198
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67418305 eV

  energy without entropy =    -1008.67418305  energy(sigma->0) =    -1008.67418305


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4949: real time      0.4962
    SETDIJ:  cpu time      1.8954: real time      1.8999
    TRIAL :  cpu time      1.8467: real time      1.8515
    CORREC:  cpu time      3.1989: real time      3.2070
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.5888: real time      7.6082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8869337E-04  (-0.1292991E-03)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3733535 magnetization       0.0526259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83812322
  -Hartree energ DENC   =    -65325.47823703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.81846966
  PAW double counting   =     84534.59161750   -91967.92842848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.26426997
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67427174 eV

  energy without entropy =    -1008.67427174  energy(sigma->0) =    -1008.67427174


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




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4851: real time      0.4863
    SETDIJ:  cpu time      1.8134: real time      1.8178
    TRIAL :  cpu time      1.9213: real time      1.9264
    CORREC:  cpu time      3.2463: real time      3.2544
    CHARGE:  cpu time      0.1526: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.6200: real time      7.6392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4750895E-04  (-0.1190427E-03)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3746501 magnetization       0.0526607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83812322
  -Hartree energ DENC   =    -65325.42912076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.81113757
  PAW double counting   =     84533.92145120   -91967.44960187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.11476198
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67431925 eV

  energy without entropy =    -1008.67431925  energy(sigma->0) =    -1008.67431925


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




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


    POTLOK:  cpu time      0.4636: real time      0.4670
    SETDIJ:  cpu time      1.8690: real time      1.8734
    TRIAL :  cpu time      1.9530: real time      1.9582
    CORREC:  cpu time      3.2210: real time      3.2291
    CHARGE:  cpu time      0.1520: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.6596: real time      7.6816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1180291E-03  (-0.2168788E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3756488 magnetization       0.0526830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83812322
  -Hartree energ DENC   =    -65325.49747559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.81514410
  PAW double counting   =     84533.84323741   -91967.41313109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.00878870
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67443728 eV

  energy without entropy =    -1008.67443728  energy(sigma->0) =    -1008.67443728


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




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4640: real time      0.4651
    SETDIJ:  cpu time      1.8310: real time      1.8354
    TRIAL :  cpu time      1.9776: real time      1.9827
    CORREC:  cpu time      3.2073: real time      3.2153
    CHARGE:  cpu time      0.1642: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.6452: real time      7.6646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2182709E-04  (-0.2323875E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3778585 magnetization       0.0527158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83812322
  -Hartree energ DENC   =    -65325.52394977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.81781735
  PAW double counting   =     84533.69187295   -91967.27500314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.97177307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67445911 eV

  energy without entropy =    -1008.67445911  energy(sigma->0) =    -1008.67445911


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




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4708: real time      0.4719
    SETDIJ:  cpu time      1.8100: real time      1.8143
    TRIAL :  cpu time      1.9427: real time      1.9478
    CORREC:  cpu time      3.2455: real time      3.2536
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.6286: real time      7.6480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2318989E-04  (-0.1951901E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3796178 magnetization       0.0527134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83812322
  -Hartree energ DENC   =    -65325.63398045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.82614574
  PAW double counting   =     84533.39533047   -91967.01689049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.83166415
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67448230 eV

  energy without entropy =    -1008.67448230  energy(sigma->0) =    -1008.67448230


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




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4787: real time      0.4799
    SETDIJ:  cpu time      1.8760: real time      1.8805
    TRIAL :  cpu time      1.9474: real time      1.9525
    CORREC:  cpu time      3.2482: real time      3.2564
    CHARGE:  cpu time      0.1605: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.7118: real time      7.7315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1779474E-04  (-0.4109482E-05)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3794054 magnetization       0.0527100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83812322
  -Hartree energ DENC   =    -65325.77443062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.83589534
  PAW double counting   =     84533.14707554   -91966.79829007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.67132685
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67450009 eV

  energy without entropy =    -1008.67450009  energy(sigma->0) =    -1008.67450009


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




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4714: real time      0.4726
    SETDIJ:  cpu time      1.9191: real time      1.9237
    TRIAL :  cpu time      1.8992: real time      1.9042
    CORREC:  cpu time      3.4015: real time      3.4100
    EDDIAG:  cpu time      0.5525: real time      0.5539
    CHARGE:  cpu time      0.1677: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time      8.4126: real time      8.4339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2278903E-05  (-0.2026546E-05)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.3792924 magnetization       0.0527052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       961.14785820
  Ewald energy   TEWEN  =     -4131.83812322
  -Hartree energ DENC   =    -65325.77887731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.83668780
  PAW double counting   =     84533.11528284   -91966.75082086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.68335142
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67450237 eV

  energy without entropy =    -1008.67450237  energy(sigma->0) =    -1008.67450237


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


  average scaling for gradient   0.5203


 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 -85.8283       2 -53.8247       3 -54.2198       4 -54.2052       5 -53.9860
       6 -51.6958       7 -52.2381       8 -51.9577       9 -51.7219      10-106.0170
      11-105.8706      12-105.4449      13-105.8802      14-105.5175      15-105.9921
      16-104.7679      17-105.6369      18-105.3742      19-105.7510      20-105.6796
      21-105.3645      22-104.7712      23-105.7744      24 -84.9112      25 -85.5234
      26 -85.2138      27 -86.1100      28 -85.4405      29 -85.2391      30 -85.0572
      31 -85.2337      32 -86.0635      33 -85.5367      34 -84.8903      35 -85.2247
      36 -85.0350      37 -85.4256      38-125.3185      39-125.5263      40-126.2433
      41-123.5167      42-125.3979      43-126.8911      44-125.2681      45-125.5751
      46-125.3022      47-125.5488      48-125.4183      49-124.1948      50-123.9627
      51-126.8618      52-123.5368      53-125.5710      54-125.2752      55-126.2457
      56-125.0715      57-125.5981      58-125.3674      59-123.4562      60-125.3230
      61-126.7890      62-123.8132      63-126.3505      64-125.3934      65-123.4375
      66-126.2564      67-124.0614      68-125.3347      69-125.3902      70-126.7713
      71-125.3864      72-125.0546      73-125.6048      74-125.1075      75-125.5467
      76-125.3377      77-125.0525      78-125.9219      79-125.9855      80-125.0588
      81-125.6416      82-125.6439      83-125.3301      84-125.0392      85-125.5846
      86-125.0945      87-125.0335      88-125.3691      89-125.2889      90-125.3195
      91-125.1227      92-125.2960      93-126.6184      94-125.1757      95-123.8173
      96-125.9688      97-125.4596      98-125.3602      99-123.7204     100-126.3632
     101-123.6776     102-126.2820     103-124.2182     104-125.3341     105-125.2734
     106-126.6429     107-125.9304     108-125.4615     109-125.1940
 
 
 
 E-fermi :   1.1463     XC(G=0):  -6.4962     alpha+bet : -5.9049

 Fermi energy:         1.1462523139

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1678      1.00000
      2    -140.1528      1.00000
      3    -139.9360      1.00000
      4    -139.7727      1.00000
      5    -138.1753      1.00000
      6    -137.8939      1.00000
      7    -137.6564      1.00000
      8    -137.6285      1.00000
      9    -113.1371      1.00000
     10    -106.8405      1.00000
     11    -106.8164      1.00000
     12    -106.7035      1.00000
     13    -106.6945      1.00000
     14    -106.5994      1.00000
     15    -106.5751      1.00000
     16    -106.5032      1.00000
     17    -106.4604      1.00000
     18    -106.3406      1.00000
     19    -106.2673      1.00000
     20    -106.1968      1.00000
     21    -106.1873      1.00000
     22    -105.5953      1.00000
     23    -105.5911      1.00000
     24     -94.4174      1.00000
     25     -94.4024      1.00000
     26     -94.3998      1.00000
     27     -94.3854      1.00000
     28     -94.3358      1.00000
     29     -94.3209      1.00000
     30     -94.1776      1.00000
     31     -94.1671      1.00000
     32     -94.1197      1.00000
     33     -94.0127      1.00000
     34     -94.0022      1.00000
     35     -93.9524      1.00000
     36     -92.4224      1.00000
     37     -92.3797      1.00000
     38     -92.3675      1.00000
     39     -92.1404      1.00000
     40     -92.1005      1.00000
     41     -92.0858      1.00000
     42     -91.9151      1.00000
     43     -91.8885      1.00000
     44     -91.8537      1.00000
     45     -91.8429      1.00000
     46     -91.8264      1.00000
     47     -91.8161      1.00000
     48     -69.0630      1.00000
     49     -69.0519      1.00000
     50     -69.0214      1.00000
     51     -66.5806      1.00000
     52     -66.5688      1.00000
     53     -66.5600      1.00000
     54     -66.5554      1.00000
     55     -66.5444      1.00000
     56     -66.5363      1.00000
     57     -66.4458      1.00000
     58     -66.4360      1.00000
     59     -66.4346      1.00000
     60     -66.4255      1.00000
     61     -66.4172      1.00000
     62     -66.4081      1.00000
     63     -66.3513      1.00000
     64     -66.3343      1.00000
     65     -66.3297      1.00000
     66     -66.3048      1.00000
     67     -66.2972      1.00000
     68     -66.2757      1.00000
     69     -66.2596      1.00000
     70     -66.2330      1.00000
     71     -66.2129      1.00000
     72     -66.2024      1.00000
     73     -66.2005      1.00000
     74     -66.1542      1.00000
     75     -66.0974      1.00000
     76     -66.0771      1.00000
     77     -66.0341      1.00000
     78     -66.0230      1.00000
     79     -66.0069      1.00000
     80     -65.9604      1.00000
     81     -65.9523      1.00000
     82     -65.9431      1.00000
     83     -65.9313      1.00000
     84     -65.9206      1.00000
     85     -65.8938      1.00000
     86     -65.8846      1.00000
     87     -65.3649      1.00000
     88     -65.3623      1.00000
     89     -65.3279      1.00000
     90     -65.3210      1.00000
     91     -65.2773      1.00000
     92     -65.2746      1.00000
     93     -25.6833      1.00000
     94     -25.3722      1.00000
     95     -24.9791      1.00000
     96     -24.9614      1.00000
     97     -24.9440      1.00000
     98     -24.8911      1.00000
     99     -24.6736      1.00000
    100     -24.6451      1.00000
    101     -24.5374      1.00000
    102     -24.5069      1.00000
    103     -24.3489      1.00000
    104     -24.3116      1.00000
    105     -24.2035      1.00000
    106     -24.1698      1.00000
    107     -23.9333      1.00000
    108     -23.3509      1.00000
    109     -23.3223      1.00000
    110     -23.1797      1.00000
    111     -23.1256      1.00000
    112     -22.9479      1.00000
    113     -22.8937      1.00000
    114     -22.8546      1.00000
    115     -22.6864      1.00000
    116     -22.6495      1.00000
    117     -22.6025      1.00000
    118     -22.5583      1.00000
    119     -22.4965      1.00000
    120     -22.4657      1.00000
    121     -22.3808      1.00000
    122     -22.3347      1.00000
    123     -22.2636      1.00000
    124     -22.2550      1.00000
    125     -22.2469      1.00000
    126     -22.2158      1.00000
    127     -22.2013      1.00000
    128     -22.1714      1.00000
    129     -22.1487      1.00000
    130     -22.0502      1.00000
    131     -22.0295      1.00000
    132     -22.0002      1.00000
    133     -21.9827      1.00000
    134     -21.9816      1.00000
    135     -21.9761      1.00000
    136     -21.9541      1.00000
    137     -21.9438      1.00000
    138     -21.9157      1.00000
    139     -21.9076      1.00000
    140     -21.8896      1.00000
    141     -21.8794      1.00000
    142     -21.8646      1.00000
    143     -21.8404      1.00000
    144     -21.8109      1.00000
    145     -21.8025      1.00000
    146     -21.7658      1.00000
    147     -21.7529      1.00000
    148     -21.7437      1.00000
    149     -21.7270      1.00000
    150     -21.6968      1.00000
    151     -21.6804      1.00000
    152     -21.6520      1.00000
    153     -20.9929      1.00000
    154     -20.7335      1.00000
    155     -20.5594      1.00000
    156     -20.4528      1.00000
    157     -20.3049      1.00000
    158     -20.2580      1.00000
    159     -20.0309      1.00000
    160     -19.9938      1.00000
    161     -19.8248      1.00000
    162     -19.7499      1.00000
    163     -19.7204      1.00000
    164     -19.5431      1.00000
    165     -14.1252      1.00000
    166     -13.3600      1.00000
    167     -13.2709      1.00000
    168     -13.1990      1.00000
    169     -13.0323      1.00000
    170     -12.6028      1.00000
    171     -12.2098      1.00000
    172     -12.1509      1.00000
    173     -12.0973      1.00000
    174     -12.0639      1.00000
    175     -11.8307      1.00000
    176     -11.7954      1.00000
    177     -11.7787      1.00000
    178     -11.5228      1.00000
    179     -11.3912      1.00000
    180     -10.8444      1.00000
    181     -10.7876      1.00000
    182     -10.7648      1.00000
    183     -10.7020      1.00000
    184     -10.4507      1.00000
    185     -10.2884      1.00000
    186     -10.2508      1.00000
    187     -10.1821      1.00000
    188     -10.1544      1.00000
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    190     -10.0015      1.00000
    191      -9.9242      1.00000
    192      -9.8821      1.00000
    193      -9.7919      1.00000
    194      -9.7659      1.00000
    195      -9.7128      1.00000
    196      -9.5706      1.00000
    197      -9.5311      1.00000
    198      -9.5091      1.00000
    199      -9.3804      1.00000
    200      -9.3579      1.00000
    201      -9.2789      1.00000
    202      -9.2553      1.00000
    203      -9.1368      1.00000
    204      -9.1316      1.00000
    205      -9.0543      1.00000
    206      -9.0366      1.00000
    207      -8.9874      1.00000
    208      -8.9108      1.00000
    209      -8.9037      1.00000
    210      -8.8754      1.00000
    211      -8.8473      1.00000
    212      -8.8350      1.00000
    213      -8.7865      1.00000
    214      -8.7594      1.00000
    215      -8.7221      1.00000
    216      -8.6595      1.00000
    217      -8.5912      1.00000
    218      -8.5248      1.00000
    219      -8.4986      1.00000
    220      -8.4451      1.00000
    221      -8.4306      1.00000
    222      -8.3935      1.00000
    223      -8.2862      1.00000
    224      -8.2288      1.00000
    225      -7.9633      1.00000
    226      -7.7631      1.00000
    227      -7.6095      1.00000
    228      -7.5370      1.00000
    229      -7.4334      1.00000
    230      -7.3853      1.00000
    231      -7.3411      1.00000
    232      -7.2374      1.00000
    233      -7.1600      1.00000
    234      -7.1408      1.00000
    235      -7.0361      1.00000
    236      -7.0130      1.00000
    237      -6.9848      1.00000
    238      -6.9182      1.00000
    239      -6.8508      1.00000
    240      -6.8150      1.00000
    241      -6.7121      1.00000
    242      -6.6870      1.00000
    243      -6.6365      1.00000
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    245      -6.5919      1.00000
    246      -6.5626      1.00000
    247      -6.5402      1.00000
    248      -6.5296      1.00000
    249      -6.5091      1.00000
    250      -6.4886      1.00000
    251      -6.4747      1.00000
    252      -6.4666      1.00000
    253      -6.4085      1.00000
    254      -6.3970      1.00000
    255      -6.3774      1.00000
    256      -6.3676      1.00000
    257      -6.3570      1.00000
    258      -6.3178      1.00000
    259      -6.2987      1.00000
    260      -6.2577      1.00000
    261      -6.2166      1.00000
    262      -6.1605      1.00000
    263      -6.1365      1.00000
    264      -6.1308      1.00000
    265      -6.0825      1.00000
    266      -5.9706      1.00000
    267      -5.9267      1.00000
    268      -5.9108      1.00000
    269      -5.8699      1.00000
    270      -5.8563      1.00000
    271      -5.8499      1.00000
    272      -5.8235      1.00000
    273      -5.8208      1.00000
    274      -5.8020      1.00000
    275      -5.7592      1.00000
    276      -5.7104      1.00000
    277      -5.7015      1.00000
    278      -5.5376      1.00000
    279      -5.5274      1.00000
    280      -5.4972      1.00000
    281      -5.4703      1.00000
    282      -5.4610      1.00000
    283      -5.4481      1.00000
    284      -5.4019      1.00000
    285      -5.3706      1.00000
    286      -5.3537      1.00000
    287      -5.3438      1.00000
    288      -5.3309      1.00000
    289      -5.2826      1.00000
    290      -5.2693      1.00000
    291      -5.2477      1.00000
    292      -5.2259      1.00000
    293      -5.1947      1.00000
    294      -5.1868      1.00000
    295      -5.1593      1.00000
    296      -5.1444      1.00000
    297      -5.1228      1.00000
    298      -5.1118      1.00000
    299      -5.1055      1.00000
    300      -5.1013      1.00000
    301      -5.0647      1.00000
    302      -5.0453      1.00000
    303      -5.0304      1.00000
    304      -5.0229      1.00000
    305      -4.9925      1.00000
    306      -4.9636      1.00000
    307      -4.9490      1.00000
    308      -4.9226      1.00000
    309      -4.8728      1.00000
    310      -4.8628      1.00000
    311      -4.8402      1.00000
    312      -4.7782      1.00000
    313      -4.6971      1.00000
    314      -4.6762      1.00000
    315      -4.6565      1.00000
    316      -4.5972      1.00000
    317      -4.5771      1.00000
    318      -4.5427      1.00000
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    520       9.4378      0.00000
 Fermi energy:         1.1462523139

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1678      1.00000
      2    -140.1527      1.00000
      3    -139.9360      1.00000
      4    -139.7725      1.00000
      5    -138.1752      1.00000
      6    -137.8939      1.00000
      7    -137.6564      1.00000
      8    -137.6284      1.00000
      9    -113.0827      1.00000
     10    -106.8405      1.00000
     11    -106.8164      1.00000
     12    -106.7035      1.00000
     13    -106.6945      1.00000
     14    -106.5996      1.00000
     15    -106.5752      1.00000
     16    -106.5032      1.00000
     17    -106.4603      1.00000
     18    -106.3406      1.00000
     19    -106.2674      1.00000
     20    -106.1968      1.00000
     21    -106.1873      1.00000
     22    -105.5953      1.00000
     23    -105.5911      1.00000
     24     -94.4174      1.00000
     25     -94.4024      1.00000
     26     -94.3998      1.00000
     27     -94.3855      1.00000
     28     -94.3358      1.00000
     29     -94.3209      1.00000
     30     -94.1774      1.00000
     31     -94.1669      1.00000
     32     -94.1193      1.00000
     33     -94.0127      1.00000
     34     -94.0022      1.00000
     35     -93.9524      1.00000
     36     -92.4220      1.00000
     37     -92.3793      1.00000
     38     -92.3673      1.00000
     39     -92.1404      1.00000
     40     -92.1005      1.00000
     41     -92.0858      1.00000
     42     -91.9151      1.00000
     43     -91.8886      1.00000
     44     -91.8537      1.00000
     45     -91.8429      1.00000
     46     -91.8264      1.00000
     47     -91.8161      1.00000
     48     -69.0633      1.00000
     49     -68.9976      1.00000
     50     -68.9729      1.00000
     51     -66.5806      1.00000
     52     -66.5688      1.00000
     53     -66.5600      1.00000
     54     -66.5554      1.00000
     55     -66.5443      1.00000
     56     -66.5363      1.00000
     57     -66.4458      1.00000
     58     -66.4360      1.00000
     59     -66.4346      1.00000
     60     -66.4255      1.00000
     61     -66.4172      1.00000
     62     -66.4081      1.00000
     63     -66.3515      1.00000
     64     -66.3345      1.00000
     65     -66.3298      1.00000
     66     -66.3048      1.00000
     67     -66.2975      1.00000
     68     -66.2758      1.00000
     69     -66.2596      1.00000
     70     -66.2330      1.00000
     71     -66.2129      1.00000
     72     -66.2024      1.00000
     73     -66.2005      1.00000
     74     -66.1542      1.00000
     75     -66.0974      1.00000
     76     -66.0771      1.00000
     77     -66.0341      1.00000
     78     -66.0231      1.00000
     79     -66.0070      1.00000
     80     -65.9604      1.00000
     81     -65.9523      1.00000
     82     -65.9431      1.00000
     83     -65.9313      1.00000
     84     -65.9206      1.00000
     85     -65.8938      1.00000
     86     -65.8846      1.00000
     87     -65.3649      1.00000
     88     -65.3623      1.00000
     89     -65.3279      1.00000
     90     -65.3210      1.00000
     91     -65.2773      1.00000
     92     -65.2746      1.00000
     93     -25.6834      1.00000
     94     -25.3724      1.00000
     95     -24.9817      1.00000
     96     -24.9623      1.00000
     97     -24.9443      1.00000
     98     -24.8912      1.00000
     99     -24.6763      1.00000
    100     -24.6458      1.00000
    101     -24.5388      1.00000
    102     -24.5082      1.00000
    103     -24.3490      1.00000
    104     -24.3117      1.00000
    105     -24.2035      1.00000
    106     -24.1699      1.00000
    107     -23.9333      1.00000
    108     -23.3511      1.00000
    109     -23.3223      1.00000
    110     -23.1869      1.00000
    111     -23.1259      1.00000
    112     -22.9483      1.00000
    113     -22.8938      1.00000
    114     -22.8547      1.00000
    115     -22.6872      1.00000
    116     -22.6507      1.00000
    117     -22.6079      1.00000
    118     -22.5586      1.00000
    119     -22.4995      1.00000
    120     -22.4669      1.00000
    121     -22.3812      1.00000
    122     -22.3348      1.00000
    123     -22.2651      1.00000
    124     -22.2557      1.00000
    125     -22.2494      1.00000
    126     -22.2271      1.00000
    127     -22.2158      1.00000
    128     -22.1716      1.00000
    129     -22.1503      1.00000
    130     -22.0533      1.00000
    131     -22.0297      1.00000
    132     -22.0004      1.00000
    133     -21.9832      1.00000
    134     -21.9818      1.00000
    135     -21.9764      1.00000
    136     -21.9546      1.00000
    137     -21.9440      1.00000
    138     -21.9159      1.00000
    139     -21.9078      1.00000
    140     -21.8898      1.00000
    141     -21.8816      1.00000
    142     -21.8647      1.00000
    143     -21.8407      1.00000
    144     -21.8110      1.00000
    145     -21.8032      1.00000
    146     -21.7667      1.00000
    147     -21.7530      1.00000
    148     -21.7437      1.00000
    149     -21.7271      1.00000
    150     -21.6968      1.00000
    151     -21.6805      1.00000
    152     -21.6520      1.00000
    153     -21.0136      1.00000
    154     -20.7336      1.00000
    155     -20.5595      1.00000
    156     -20.4528      1.00000
    157     -20.3262      1.00000
    158     -20.2662      1.00000
    159     -20.0308      1.00000
    160     -19.9939      1.00000
    161     -19.8247      1.00000
    162     -19.7500      1.00000
    163     -19.7204      1.00000
    164     -19.5431      1.00000
    165     -14.1254      1.00000
    166     -13.3644      1.00000
    167     -13.2711      1.00000
    168     -13.1997      1.00000
    169     -13.0325      1.00000
    170     -12.6034      1.00000
    171     -12.2119      1.00000
    172     -12.1524      1.00000
    173     -12.0984      1.00000
    174     -12.0652      1.00000
    175     -11.8310      1.00000
    176     -11.7961      1.00000
    177     -11.7789      1.00000
    178     -11.5230      1.00000
    179     -11.3914      1.00000
    180     -10.8445      1.00000
    181     -10.7888      1.00000
    182     -10.7669      1.00000
    183     -10.7026      1.00000
    184     -10.4513      1.00000
    185     -10.2902      1.00000
    186     -10.2518      1.00000
    187     -10.1833      1.00000
    188     -10.1557      1.00000
    189     -10.0357      1.00000
    190     -10.0021      1.00000
    191      -9.9263      1.00000
    192      -9.8833      1.00000
    193      -9.7925      1.00000
    194      -9.7667      1.00000
    195      -9.7163      1.00000
    196      -9.5713      1.00000
    197      -9.5327      1.00000
    198      -9.5104      1.00000
    199      -9.3820      1.00000
    200      -9.3582      1.00000
    201      -9.2797      1.00000
    202      -9.2561      1.00000
    203      -9.1374      1.00000
    204      -9.1325      1.00000
    205      -9.0551      1.00000
    206      -9.0370      1.00000
    207      -8.9882      1.00000
    208      -8.9113      1.00000
    209      -8.9044      1.00000
    210      -8.8757      1.00000
    211      -8.8475      1.00000
    212      -8.8354      1.00000
    213      -8.7867      1.00000
    214      -8.7612      1.00000
    215      -8.7223      1.00000
    216      -8.6597      1.00000
    217      -8.5915      1.00000
    218      -8.5253      1.00000
    219      -8.4990      1.00000
    220      -8.4461      1.00000
    221      -8.4309      1.00000
    222      -8.3946      1.00000
    223      -8.2869      1.00000
    224      -8.2290      1.00000
    225      -7.9637      1.00000
    226      -7.7736      1.00000
    227      -7.6097      1.00000
    228      -7.5412      1.00000
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    238      -6.9257      1.00000
    239      -6.8513      1.00000
    240      -6.8151      1.00000
    241      -6.7142      1.00000
    242      -6.6877      1.00000
    243      -6.6396      1.00000
    244      -6.6035      1.00000
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    250      -6.4889      1.00000
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    256      -6.3682      1.00000
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    259      -6.2991      1.00000
    260      -6.2581      1.00000
    261      -6.2186      1.00000
    262      -6.1611      1.00000
    263      -6.1403      1.00000
    264      -6.1342      1.00000
    265      -6.0841      1.00000
    266      -5.9713      1.00000
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    271      -5.8508      1.00000
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    280      -5.5003      1.00000
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    388       3.9945      0.00000
    389       4.1113      0.00000
    390       4.3838      0.00000
    391       4.4449      0.00000
    392       4.6401      0.00000
    393       4.6895      0.00000
    394       4.7776      0.00000
    395       5.0087      0.00000
    396       5.0466      0.00000
    397       5.1187      0.00000
    398       5.1712      0.00000
    399       5.2773      0.00000
    400       5.3549      0.00000
    401       5.4872      0.00000
    402       5.4924      0.00000
    403       5.5790      0.00000
    404       5.5834      0.00000
    405       5.6326      0.00000
    406       5.7251      0.00000
    407       5.8534      0.00000
    408       5.9361      0.00000
    409       5.9464      0.00000
    410       6.0736      0.00000
    411       6.1158      0.00000
    412       6.2394      0.00000
    413       6.2722      0.00000
    414       6.2777      0.00000
    415       6.3551      0.00000
    416       6.3959      0.00000
    417       6.4615      0.00000
    418       6.4932      0.00000
    419       6.5017      0.00000
    420       6.5569      0.00000
    421       6.5661      0.00000
    422       6.5875      0.00000
    423       6.6577      0.00000
    424       6.6881      0.00000
    425       6.7240      0.00000
    426       6.7425      0.00000
    427       6.7843      0.00000
    428       6.7966      0.00000
    429       6.8136      0.00000
    430       6.8367      0.00000
    431       6.8627      0.00000
    432       6.8824      0.00000
    433       6.9364      0.00000
    434       6.9677      0.00000
    435       6.9780      0.00000
    436       6.9942      0.00000
    437       7.0249      0.00000
    438       7.0367      0.00000
    439       7.0650      0.00000
    440       7.0960      0.00000
    441       7.1141      0.00000
    442       7.1506      0.00000
    443       7.1738      0.00000
    444       7.2056      0.00000
    445       7.2183      0.00000
    446       7.2528      0.00000
    447       7.2999      0.00000
    448       7.3149      0.00000
    449       7.3643      0.00000
    450       7.3786      0.00000
    451       7.4076      0.00000
    452       7.4581      0.00000
    453       7.4801      0.00000
    454       7.5006      0.00000
    455       7.5293      0.00000
    456       7.5390      0.00000
    457       7.5604      0.00000
    458       7.6219      0.00000
    459       7.6681      0.00000
    460       7.6945      0.00000
    461       7.6963      0.00000
    462       7.7098      0.00000
    463       7.7261      0.00000
    464       7.7635      0.00000
    465       7.8090      0.00000
    466       7.8188      0.00000
    467       7.8310      0.00000
    468       7.8710      0.00000
    469       7.8898      0.00000
    470       7.9229      0.00000
    471       7.9390      0.00000
    472       7.9712      0.00000
    473       7.9999      0.00000
    474       8.0488      0.00000
    475       8.0616      0.00000
    476       8.0868      0.00000
    477       8.1033      0.00000
    478       8.1169      0.00000
    479       8.1469      0.00000
    480       8.1869      0.00000
    481       8.2333      0.00000
    482       8.2455      0.00000
    483       8.2901      0.00000
    484       8.3067      0.00000
    485       8.3402      0.00000
    486       8.3574      0.00000
    487       8.4076      0.00000
    488       8.4323      0.00000
    489       8.4629      0.00000
    490       8.5133      0.00000
    491       8.5430      0.00000
    492       8.5532      0.00000
    493       8.6111      0.00000
    494       8.6497      0.00000
    495       8.6607      0.00000
    496       8.7078      0.00000
    497       8.7417      0.00000
    498       8.7615      0.00000
    499       8.7821      0.00000
    500       8.8175      0.00000
    501       8.8440      0.00000
    502       8.8707      0.00000
    503       8.9138      0.00000
    504       8.9200      0.00000
    505       8.9293      0.00000
    506       8.9571      0.00000
    507       8.9826      0.00000
    508       9.0048      0.00000
    509       9.0540      0.00000
    510       9.1265      0.00000
    511       9.1851      0.00000
    512       9.1917      0.00000
    513       9.2083      0.00000
    514       9.2426      0.00000
    515       9.2812      0.00000
    516       9.3129      0.00000
    517       9.3314      0.00000
    518       9.3558      0.00000
    519       9.3770      0.00000
    520       9.4255      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
-80.013  15.866 -16.241   0.028   0.013  -0.043   0.024   0.011
 15.866   3.761  -6.477  -0.005  -0.003   0.006  -0.004  -0.002
-16.241  -6.477  15.952  -0.009  -0.001   0.002  -0.005  -0.000
  0.028  -0.005  -0.009 -72.671  -0.010  -0.001 -63.373  -0.009
  0.013  -0.003  -0.001  -0.010 -72.660  -0.003  -0.009 -63.367
 -0.043   0.006   0.002  -0.001  -0.003 -72.682  -0.004  -0.004
  0.024  -0.004  -0.005 -63.373  -0.009  -0.004 -55.313  -0.008
  0.011  -0.002  -0.000  -0.009 -63.367  -0.004  -0.008 -55.311
 -0.037   0.004  -0.001  -0.004  -0.004 -63.385  -0.006  -0.005
  0.015  -0.001   0.016   8.885   0.004   0.036   5.276   0.005
  0.009   0.000   0.003   0.004   8.928   0.017   0.005   5.321
 -0.017   0.006  -0.024   0.036   0.017   8.909   0.039   0.018
 -0.002  -0.019   0.023  -0.037   0.001   0.029  -0.033   0.001
 -0.010  -0.002   0.005   0.018   0.030   0.001   0.017   0.027
  0.010  -0.009   0.010  -0.018   0.014   0.024  -0.017   0.012
 -0.003  -0.009   0.012   0.001  -0.036   0.010   0.001  -0.033
 -0.006  -0.006   0.009  -0.033  -0.004  -0.040  -0.030  -0.004
 -0.026   0.008   0.034   0.026  -0.000  -0.023   0.022  -0.000
  0.004   0.001   0.004  -0.011  -0.021  -0.000  -0.010  -0.018
 -0.020   0.004   0.015   0.013  -0.011  -0.016   0.011  -0.009
 -0.010   0.004   0.015  -0.000   0.025  -0.010  -0.000   0.021
 -0.004   0.003   0.009   0.021   0.000   0.027   0.018   0.001
  0.055   0.025  -0.015  -0.003  -0.000   0.002  -0.000  -0.000
  0.004   0.004  -0.003   0.000  -0.000  -0.000  -0.002  -0.002
  0.028   0.009  -0.005   0.000   0.004   0.001   0.001   0.003
  0.025   0.011  -0.006  -0.000  -0.004   0.005  -0.000  -0.001
  0.016   0.009  -0.006   0.004   0.002  -0.003   0.006   0.003
 -0.002  -0.001   0.004  -0.004   0.001  -0.012  -0.003   0.001
  0.001   0.000  -0.001  -0.006  -0.010  -0.002  -0.005  -0.008
 -0.000   0.000   0.001  -0.006  -0.004   0.004  -0.004  -0.003
 -0.000   0.000   0.001   0.002  -0.004   0.005   0.002  -0.003
  0.001  -0.000  -0.002   0.004  -0.006  -0.002   0.003  -0.005
 -0.003  -0.001   0.007   0.004  -0.004  -0.005   0.003  -0.003
 -0.001  -0.001  -0.000   0.015   0.000  -0.007   0.012   0.000
  0.004   0.003   0.001   0.008  -0.002   0.019   0.008  -0.002
 -0.001  -0.001  -0.001   0.011   0.015   0.005   0.012   0.018
  0.001   0.000  -0.000   0.008   0.011  -0.009   0.010   0.011
  0.001   0.001  -0.000  -0.005   0.003  -0.009  -0.005   0.005
 -0.002  -0.001  -0.000  -0.009   0.012  -0.000  -0.010   0.013
  0.007   0.005   0.003  -0.011   0.008   0.010  -0.010   0.009
  0.002   0.001   0.001  -0.029  -0.000   0.016  -0.032  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.063  15.867 -16.208   0.036   0.014  -0.049   0.032   0.012
 15.867   3.732  -6.569  -0.009  -0.003   0.009  -0.009  -0.003
-16.208  -6.569  15.454   0.013   0.003  -0.012   0.004   0.001
  0.036  -0.009   0.013 -72.618  -0.024  -0.035 -63.325  -0.020
  0.014  -0.003   0.003  -0.024 -72.638  -0.029  -0.020 -63.341
 -0.049   0.009  -0.012  -0.035  -0.029 -72.657  -0.029  -0.025
  0.032  -0.009   0.004 -63.325  -0.020  -0.029 -55.276  -0.017
  0.012  -0.003   0.001  -0.020 -63.341  -0.025  -0.017 -55.289
 -0.043   0.008  -0.007  -0.029  -0.025 -63.358  -0.024  -0.021
  0.039   0.005  -0.038   9.006  -0.012  -0.020   5.371  -0.010
  0.013   0.001  -0.008  -0.012   8.991  -0.016  -0.010   5.360
 -0.034   0.001   0.006  -0.020  -0.016   8.987  -0.016  -0.013
 -0.038   0.008  -0.026  -0.040   0.000   0.033  -0.034   0.000
 -0.025   0.005  -0.008   0.016   0.034   0.000   0.015   0.029
 -0.000   0.001  -0.009  -0.020   0.014   0.024  -0.017   0.012
 -0.032   0.007  -0.016   0.000  -0.040   0.012   0.000  -0.034
 -0.021   0.004  -0.009  -0.036  -0.002  -0.041  -0.031  -0.002
  0.028  -0.010   0.025   0.033   0.001  -0.030   0.029   0.000
  0.023  -0.004   0.004  -0.008  -0.029   0.001  -0.009  -0.027
 -0.001  -0.003   0.009   0.017  -0.012  -0.018   0.016  -0.011
  0.026  -0.007   0.013   0.001   0.032  -0.014   0.000   0.028
  0.017  -0.004   0.005   0.028  -0.003   0.030   0.027  -0.002
 -0.022   0.012  -0.010  -0.023  -0.001   0.029  -0.020  -0.001
 -0.019   0.002  -0.005   0.000   0.026  -0.001  -0.001   0.023
  0.001   0.004  -0.001  -0.014   0.009   0.010  -0.013   0.008
 -0.022   0.006  -0.008  -0.001  -0.023   0.014  -0.001  -0.020
 -0.013   0.004  -0.005  -0.022   0.007  -0.017  -0.019   0.007
 -0.002  -0.000   0.004  -0.002  -0.001  -0.001  -0.002  -0.001
  0.001   0.000  -0.002  -0.001  -0.002  -0.002  -0.001  -0.001
  0.000  -0.000  -0.001   0.000  -0.002  -0.000   0.001  -0.001
 -0.000  -0.000   0.000   0.001   0.001   0.001   0.001   0.001
  0.001   0.000  -0.002  -0.000  -0.001   0.001  -0.000  -0.001
 -0.004  -0.001   0.009   0.000  -0.001  -0.001   0.000  -0.001
 -0.001  -0.000   0.004   0.002   0.000  -0.000   0.001   0.000
  0.004   0.003  -0.000   0.012   0.002   0.013   0.010   0.002
 -0.001  -0.001  -0.000   0.009   0.012   0.011   0.008   0.011
  0.000   0.000  -0.001  -0.001   0.010  -0.001  -0.001   0.009
  0.001   0.000  -0.001  -0.006  -0.003  -0.006  -0.005  -0.003
 -0.002  -0.002   0.001  -0.001   0.012  -0.003  -0.001   0.010
  0.007   0.006  -0.001  -0.005   0.008   0.009  -0.004   0.007
  0.002   0.002   0.000  -0.009  -0.000   0.004  -0.009  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.021  -0.001  -0.141  -0.035   0.053   0.150   0.037  -0.055  -0.004  -0.001   0.002   0.089   0.018   0.030   0.043
  0.005  -0.001   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
  0.001  -0.141   0.001   2.092   0.003  -0.075  -0.121  -0.003   0.080   0.004   0.000  -0.002  -0.013   0.043   0.005   0.004
  0.000  -0.035   0.000   0.003   2.005  -0.032  -0.003  -0.028   0.035   0.000   0.002  -0.001   0.004  -0.010  -0.008  -0.009
 -0.001   0.053  -0.001  -0.075  -0.032   2.073   0.080   0.035  -0.101  -0.002  -0.001   0.003  -0.036   0.011   0.024  -0.035
 -0.001   0.150  -0.001  -0.121  -0.003   0.080   0.158   0.003  -0.086  -0.004  -0.000   0.002   0.014  -0.047  -0.005  -0.004
 -0.000   0.037  -0.000  -0.003  -0.028   0.035   0.003   0.058  -0.037  -0.000  -0.001   0.001  -0.004   0.011   0.009   0.010
  0.001  -0.055   0.001   0.080   0.035  -0.101  -0.086  -0.037   0.138   0.002   0.001  -0.003   0.039  -0.012  -0.026   0.038
  0.000  -0.004   0.000   0.004   0.000  -0.002  -0.004  -0.000   0.002   0.000   0.000  -0.000  -0.001   0.002  -0.000   0.000
  0.000  -0.001   0.000   0.000   0.002  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.002  -0.000  -0.002  -0.001   0.003   0.002   0.001  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.001  -0.001
  0.000   0.089   0.000  -0.013   0.004  -0.036   0.014  -0.004   0.039  -0.001   0.000  -0.001   1.993  -0.000  -0.002  -0.004
  0.000   0.018  -0.000   0.043  -0.010   0.011  -0.047   0.011  -0.012   0.002   0.000   0.000  -0.000   2.003   0.001  -0.002
 -0.000   0.030  -0.000   0.005  -0.008   0.024  -0.005   0.009  -0.026  -0.000  -0.000   0.001  -0.002   0.001   1.996  -0.003
  0.000   0.043   0.000   0.004  -0.009  -0.035  -0.004   0.010   0.038   0.000  -0.000  -0.001  -0.004  -0.002  -0.003   2.002
  0.000   0.033  -0.000  -0.020  -0.045  -0.048   0.022   0.048   0.052  -0.001  -0.001  -0.002  -0.010   0.006   0.001  -0.005
  0.000  -0.002  -0.000  -0.007  -0.001   0.006   0.008   0.001  -0.007  -0.000  -0.000   0.000  -0.004  -0.001  -0.000  -0.001
 -0.000   0.001   0.000  -0.002   0.003  -0.001   0.002  -0.004   0.001  -0.000   0.000  -0.000  -0.001  -0.006  -0.001   0.001
  0.000  -0.002  -0.000  -0.003  -0.000   0.004   0.004   0.000  -0.004  -0.000  -0.000   0.000  -0.000  -0.001  -0.004   0.000
 -0.000  -0.000  -0.000  -0.001  -0.004   0.005   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.005
  0.000   0.002   0.000  -0.003   0.003  -0.004   0.004  -0.003   0.004  -0.000   0.000  -0.000   0.002  -0.003  -0.001   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  -0.001   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  -0.001  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   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   0.001  -0.000   0.000  -0.001   0.003   0.000   0.001  -0.002  -0.000  -0.000   0.000   0.004   0.001  -0.001  -0.001
 -0.000  -0.000   0.000   0.001   0.003  -0.002  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.001   0.003  -0.000  -0.001
 -0.000   0.000   0.000   0.002  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.001  -0.003  -0.000
  0.000   0.001   0.000   0.000   0.002  -0.001   0.000  -0.002   0.001  -0.000   0.000  -0.000   0.000   0.002  -0.001  -0.002
 -0.000  -0.001  -0.000  -0.001   0.000   0.002   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.004  -0.000
  0.001   0.001  -0.000  -0.001   0.000   0.002   0.002   0.000  -0.002  -0.000  -0.000   0.000  -0.001   0.003  -0.000   0.004
  0.000   0.001  -0.000  -0.004   0.001   0.000   0.002  -0.001   0.000  -0.000   0.000  -0.000   0.004  -0.001  -0.001   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   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
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000
  0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.914   0.001   0.199   0.041  -0.124  -0.216  -0.044   0.135   0.006   0.001  -0.004   0.101   0.022   0.042   0.052
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.199  -0.000  -0.040  -0.007   0.024   0.049   0.007  -0.029  -0.001  -0.000   0.000  -0.031  -0.003  -0.023  -0.004
 -0.000   0.041  -0.000  -0.007  -0.004   0.006   0.007   0.006  -0.008  -0.000   0.000   0.000  -0.001   0.040   0.008  -0.030
 -0.000  -0.124   0.000   0.024   0.006  -0.019  -0.029  -0.008   0.024   0.000   0.000  -0.000   0.040   0.001   0.011   0.016
  0.000  -0.216   0.000   0.049   0.007  -0.029  -0.059  -0.007   0.035   0.002   0.000  -0.001   0.034   0.003   0.025   0.004
  0.000  -0.044   0.000   0.007   0.006  -0.008  -0.007  -0.009   0.010   0.000   0.000  -0.000   0.002  -0.044  -0.009   0.032
 -0.000   0.135  -0.000  -0.029  -0.008   0.024   0.035   0.010  -0.029  -0.001  -0.000   0.001  -0.043  -0.001  -0.012  -0.017
  0.000   0.006  -0.000  -0.001  -0.000   0.000   0.002   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   0.002   0.000  -0.001
 -0.000  -0.004   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000   0.002   0.000   0.000   0.001
  0.000   0.101  -0.001  -0.031  -0.001   0.040   0.034   0.002  -0.043  -0.001  -0.000   0.002  -0.003  -0.002  -0.004  -0.005
  0.000   0.022  -0.000  -0.003   0.040   0.001   0.003  -0.044  -0.001  -0.000   0.002   0.000  -0.002   0.007  -0.001  -0.002
  0.000   0.042  -0.000  -0.023   0.008   0.011   0.025  -0.009  -0.012  -0.001   0.000   0.000  -0.004  -0.001   0.006  -0.002
  0.000   0.052  -0.000  -0.004  -0.030   0.016   0.004   0.032  -0.017  -0.000  -0.001   0.001  -0.005  -0.002  -0.002   0.004
  0.000   0.036  -0.000  -0.038   0.008  -0.020   0.042  -0.009   0.022  -0.001   0.000  -0.001  -0.003  -0.001  -0.001  -0.002
  0.000  -0.005   0.000   0.001   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.011   0.001  -0.001   0.001
  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  -0.011   0.000   0.002
  0.000  -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  -0.010   0.001
  0.000  -0.003   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000   0.001   0.002   0.001  -0.010
  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   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001   0.000   0.001   0.000   0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.002  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.001   0.002   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001   0.002  -0.000  -0.002
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.003   0.000
  0.000  -0.000   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.002  -0.001  -0.001
  0.000   0.001  -0.000  -0.001   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.002  -0.001
 -0.000  -0.002   0.000   0.000   0.001   0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.002   0.000   0.002
 -0.000  -0.001  -0.000  -0.002  -0.000   0.001  -0.000   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   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0080: real time      0.0081
    FORNL :  cpu time      0.2747: real time      0.2754
    STRESS:  cpu time      3.1738: real time      3.1817
    FORCOR:  cpu time      0.4693: real time      0.4705
    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   961.14786   961.14786   961.14786
  Ewald   -1388.66158   134.95492 -2878.46815  1052.16129  -295.57492   815.59090
  Hartree 21731.69221 23144.71624 20449.39347  1003.53931  -310.33053   750.84582
  E(xc)   -4581.43082 -4581.55960 -4580.63151     0.30350    -0.18429     0.26202
  Local  -35693.08002-38631.44016-32927.66716 -2059.79425   610.72156 -1565.92516
  n-local   422.80395   426.65961   413.44622    -2.48882     9.87032     2.48260
  augment  3759.42138  3759.72547  3761.77322     1.22643    -0.70771     0.67316
  Kinetic 14788.44441 14785.94506 14801.42939     5.23692   -13.87383    -3.86113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.33738     0.14940     0.42334     0.18439    -0.07940     0.06821
  in kB       0.22697     0.10051     0.28480     0.12405    -0.05342     0.04588
  external pressure =        0.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2381.57
      direct lattice vectors                 reciprocal lattice vectors
    13.767426486  0.058356965  0.026620496     0.072458303  0.041926038 -0.000414486
    -6.836888065 11.816325199  0.054014785    -0.000356867  0.084424536 -0.000511508
     0.032263777  0.088620366 14.604294499    -0.000130756 -0.000388671  0.068475657

  length of vectors
    13.767575903 13.651794652 14.604599013     0.083714814  0.084426839  0.068476885


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.123E+04 -.728E+03 0.313E+03   -.123E+04 0.735E+03 -.311E+03   0.409E+01 -.641E+01 -.199E+01
   -.193E+03 0.160E+03 -.190E+03   0.197E+03 -.154E+03 0.192E+03   -.376E+01 -.590E+01 -.142E+01
   -.242E+03 0.148E+03 -.166E+03   0.248E+03 -.140E+03 0.168E+03   -.549E+01 -.797E+01 -.218E+01
   0.256E+03 -.175E+03 0.107E+03   -.262E+03 0.167E+03 -.109E+03   0.535E+01 0.826E+01 0.199E+01
   -.946E+02 -.177E+03 0.252E+03   0.925E+02 0.172E+03 -.254E+03   0.202E+01 0.483E+01 0.201E+01
   0.272E+03 -.159E+03 0.178E+03   -.275E+03 0.151E+03 -.177E+03   0.303E+01 0.775E+01 -.144E+01
   0.137E+03 0.189E+03 0.314E+03   -.139E+03 -.195E+03 -.312E+03   0.236E+01 0.617E+01 -.192E+01
   -.298E+03 0.926E+02 -.241E+03   0.301E+03 -.869E+02 0.239E+03   -.282E+01 -.571E+01 0.248E+01
   -.243E+03 0.161E+03 -.242E+03   0.246E+03 -.153E+03 0.240E+03   -.299E+01 -.788E+01 0.143E+01
   -.187E+03 -.125E+03 0.140E+03   0.186E+03 0.123E+03 -.138E+03   0.672E+00 0.135E+01 -.109E+01
   0.286E+03 -.353E+02 0.163E+03   -.285E+03 0.351E+02 -.162E+03   -.364E+00 0.253E+00 -.105E+01
   -.757E+02 0.182E+03 0.167E+03   0.719E+02 -.186E+03 -.171E+03   0.382E+01 0.352E+01 0.382E+01
   -.290E+03 0.391E+02 -.132E+03   0.290E+03 -.390E+02 0.130E+03   0.557E+00 -.588E-01 0.125E+01
   0.800E+02 -.117E+03 -.849E+02   -.766E+02 0.119E+03 0.876E+02   -.353E+01 -.213E+01 -.275E+01
   0.182E+03 0.902E+02 -.793E+02   -.181E+03 -.889E+02 0.785E+02   -.698E+00 -.133E+01 0.893E+00
   -.402E+02 0.287E+03 0.124E+03   0.343E+02 -.285E+03 -.127E+03   0.593E+01 -.217E+01 0.312E+01
   -.231E+03 -.207E+03 0.118E+03   0.235E+03 0.204E+03 -.110E+03   -.372E+01 0.316E+01 -.816E+01
   -.219E+03 -.144E+03 0.275E+03   0.221E+03 0.143E+03 -.268E+03   -.257E+01 0.570E+00 -.770E+01
   -.543E+01 0.349E+03 0.246E+03   0.410E+01 -.342E+03 -.248E+03   0.132E+01 -.732E+01 0.133E+01
   -.179E+01 -.341E+03 -.229E+03   0.391E+01 0.333E+03 0.230E+03   -.214E+01 0.825E+01 -.164E+01
   0.238E+03 0.147E+03 -.275E+03   -.240E+03 -.147E+03 0.267E+03   0.281E+01 -.652E+00 0.810E+01
   0.526E+02 -.277E+03 -.194E+03   -.467E+02 0.275E+03 0.197E+03   -.595E+01 0.195E+01 -.358E+01
   0.161E+03 0.299E+03 -.347E+03   -.163E+03 -.295E+03 0.341E+03   0.226E+01 -.382E+01 0.651E+01
   -.567E+01 -.925E+02 -.654E+02   0.562E+01 0.930E+02 0.656E+02   0.470E-01 -.556E+00 -.210E+00
   -.124E+02 -.130E+03 -.120E+03   0.126E+02 0.128E+03 0.124E+03   -.287E+00 0.160E+01 -.451E+01
   0.148E+03 0.375E+02 -.101E+03   -.151E+03 -.380E+02 0.989E+02   0.353E+01 0.559E+00 0.273E+01
   0.134E+03 0.345E+02 -.786E+02   -.136E+03 -.327E+02 0.748E+02   0.235E+01 -.183E+01 0.393E+01
   0.678E+02 -.311E+02 -.342E+02   -.663E+02 0.332E+02 0.311E+02   -.159E+01 -.216E+01 0.314E+01
   -.696E+02 -.138E+03 -.154E+03   0.708E+02 0.138E+03 0.159E+03   -.132E+01 0.478E+00 -.478E+01
   -.944E+02 0.755E+02 -.653E+02   0.939E+02 -.751E+02 0.650E+02   0.530E+00 -.380E+00 0.275E+00
   0.220E+02 0.153E+03 0.502E+02   -.233E+02 -.152E+03 -.544E+02   0.141E+01 -.897E+00 0.443E+01
   -.132E+03 -.401E+02 0.437E+02   0.134E+03 0.383E+02 -.399E+02   -.249E+01 0.193E+01 -.397E+01
   0.130E+02 0.116E+03 0.123E+03   -.132E+02 -.114E+03 -.127E+03   0.213E+00 -.146E+01 0.468E+01
   0.165E+02 0.103E+03 0.874E+02   -.166E+02 -.104E+03 -.875E+02   0.137E+00 0.543E+00 0.120E+00
   -.155E+03 -.407E+02 0.111E+03   0.158E+03 0.412E+02 -.108E+03   -.349E+01 -.476E+00 -.269E+01
   0.918E+02 -.741E+02 0.876E+02   -.914E+02 0.738E+02 -.873E+02   -.409E+00 0.354E+00 -.271E+00
   -.106E+03 0.137E+02 0.708E+02   0.104E+03 -.156E+02 -.682E+02   0.173E+01 0.196E+01 -.271E+01
   -.157E+03 0.119E+02 -.205E+03   0.160E+03 -.369E+02 0.219E+03   -.317E+01 0.251E+02 -.142E+02
   -.129E+03 0.268E+01 -.285E+03   0.130E+03 -.315E+02 0.301E+03   -.117E+01 0.289E+02 -.154E+02
   0.186E+03 -.135E+03 -.320E+03   -.178E+03 0.148E+03 0.346E+03   -.746E+01 -.124E+02 -.256E+02
   -.228E+03 -.207E+02 0.214E+03   0.249E+03 0.219E+02 -.221E+03   -.208E+02 -.122E+01 0.749E+01
   0.158E+03 -.605E+01 0.156E+03   -.161E+03 0.336E+02 -.169E+03   0.358E+01 -.277E+02 0.131E+02
   0.157E+03 -.142E+03 -.268E+03   -.147E+03 0.157E+03 0.288E+03   -.104E+02 -.152E+02 -.203E+02
   -.786E+02 -.135E+03 0.152E+03   0.105E+03 0.124E+03 -.155E+03   -.264E+02 0.107E+02 0.248E+01
   0.222E+02 -.219E+03 -.240E+03   -.125E+01 0.237E+03 0.259E+03   -.210E+02 -.189E+02 -.185E+02
   0.161E+03 -.136E+02 0.230E+03   -.165E+03 0.381E+02 -.245E+03   0.333E+01 -.246E+02 0.150E+02
   0.129E+03 -.883E+01 0.299E+03   -.130E+03 0.376E+02 -.315E+03   0.130E+01 -.289E+02 0.159E+02
   -.207E+03 0.412E+02 -.336E+03   0.211E+03 -.683E+02 0.352E+03   -.416E+01 0.272E+02 -.159E+02
   -.261E+03 0.538E+02 0.197E+03   0.282E+03 -.509E+02 -.199E+03   -.212E+02 -.287E+01 0.209E+01
   0.209E+03 -.240E+02 -.188E+03   -.228E+03 0.216E+02 0.191E+03   0.189E+02 0.245E+01 -.282E+01
   -.148E+03 0.128E+03 0.226E+03   0.138E+03 -.144E+03 -.246E+03   0.102E+02 0.155E+02 0.201E+02
   0.246E+03 0.253E+02 -.269E+03   -.267E+03 -.265E+02 0.277E+03   0.211E+02 0.122E+01 -.849E+01
   -.451E+02 0.204E+03 0.267E+03   0.242E+02 -.219E+03 -.287E+03   0.210E+02 0.160E+02 0.206E+02
   0.835E+02 0.153E+03 -.120E+03   -.111E+03 -.144E+03 0.122E+03   0.280E+02 -.929E+01 -.177E+01
   -.231E+03 0.144E+03 0.349E+03   0.224E+03 -.159E+03 -.374E+03   0.779E+01 0.147E+02 0.248E+02
   -.171E+03 -.272E+03 0.938E+02   0.164E+03 0.302E+03 -.861E+02   0.699E+01 -.303E+02 -.773E+01
   -.168E+03 -.307E+03 0.484E+02   0.160E+03 0.339E+03 -.426E+02   0.787E+01 -.325E+02 -.576E+01
   0.407E+03 -.534E+02 -.749E+01   -.434E+03 0.389E+02 0.208E+02   0.275E+02 0.144E+02 -.133E+02
   -.211E+03 0.317E+03 -.164E+03   0.223E+03 -.330E+03 0.175E+03   -.127E+02 0.126E+02 -.115E+02
   -.180E+03 -.350E+03 0.358E+02   0.167E+03 0.381E+03 -.359E+02   0.135E+02 -.312E+02 0.980E-01
   0.386E+03 -.194E+03 0.266E+01   -.413E+03 0.193E+03 0.116E+02   0.271E+02 0.182E+01 -.143E+02
   -.211E+03 0.243E+03 -.138E+03   0.221E+03 -.254E+03 0.149E+03   -.987E+01 0.109E+02 -.109E+02
   0.238E+03 -.293E+03 0.746E+02   -.265E+03 0.293E+03 -.602E+02   0.270E+02 0.103E+00 -.144E+02
   -.588E+02 0.285E+03 0.457E+02   0.795E+02 -.289E+03 -.308E+02   -.208E+02 0.405E+01 -.149E+02
   0.218E+03 -.315E+03 0.139E+03   -.231E+03 0.328E+03 -.152E+03   0.124E+02 -.126E+02 0.121E+02
   -.392E+03 0.208E+03 -.354E+02   0.422E+03 -.205E+03 0.242E+02   -.304E+02 -.292E+01 0.112E+02
   0.201E+03 -.102E+03 0.203E+03   -.211E+03 0.110E+03 -.213E+03   0.101E+02 -.837E+01 0.985E+01
   0.664E+02 -.300E+03 -.188E+02   -.876E+02 0.307E+03 0.315E+01   0.213E+02 -.683E+01 0.157E+02
   -.385E+03 0.509E+02 0.183E+02   0.410E+03 -.358E+02 -.313E+02   -.253E+02 -.152E+02 0.130E+02
   -.380E+03 0.187E+03 -.244E+02   0.407E+03 -.187E+03 0.872E+01   -.268E+02 -.367E+00 0.157E+02
   0.138E+03 0.363E+03 -.165E+03   -.126E+03 -.394E+03 0.164E+03   -.121E+02 0.310E+02 0.112E+01
   0.192E+03 0.284E+03 -.767E+02   -.185E+03 -.315E+03 0.688E+02   -.674E+01 0.304E+02 0.794E+01
   0.168E+03 0.276E+03 -.355E+02   -.160E+03 -.309E+03 0.303E+02   -.805E+01 0.330E+02 0.522E+01
   0.876E+02 -.106E+03 -.305E+03   -.664E+02 0.111E+03 0.329E+03   -.211E+02 -.586E+01 -.240E+02
   0.508E+02 -.243E+03 -.335E+03   -.274E+02 0.255E+03 0.354E+03   -.234E+02 -.120E+02 -.198E+02
   0.102E+03 0.107E+03 -.319E+03   -.114E+03 -.863E+02 0.337E+03   0.116E+02 -.208E+02 -.183E+02
   -.272E+02 0.274E+03 0.284E+03   0.322E+01 -.288E+03 -.308E+03   0.240E+02 0.137E+02 0.239E+02
   -.110E+03 -.141E+03 0.214E+03   0.125E+03 0.119E+03 -.228E+03   -.146E+02 0.221E+02 0.145E+02
   0.104E+03 0.144E+03 -.285E+03   -.119E+03 -.122E+03 0.300E+03   0.148E+02 -.214E+02 -.146E+02
   -.696E+02 0.137E+03 0.330E+03   0.476E+02 -.142E+03 -.352E+03   0.221E+02 0.572E+01 0.229E+02
   0.115E+03 0.866E+02 -.187E+03   -.136E+03 -.725E+02 0.199E+03   0.212E+02 -.141E+02 -.118E+02
   -.134E+03 -.115E+03 0.230E+03   0.153E+03 0.998E+02 -.242E+03   -.196E+02 0.150E+02 0.123E+02
   -.109E+03 -.112E+03 0.337E+03   0.122E+03 0.920E+02 -.356E+03   -.132E+02 0.197E+02 0.197E+02
   0.215E+02 -.262E+03 -.362E+03   0.290E+01 0.276E+03 0.386E+03   -.245E+02 -.146E+02 -.234E+02
   -.472E+02 0.240E+03 0.351E+03   0.242E+02 -.253E+03 -.372E+03   0.230E+02 0.131E+02 0.206E+02
   0.236E+03 -.968E+02 0.374E+03   -.248E+03 0.942E+02 -.395E+03   0.121E+02 0.256E+01 0.219E+02
   -.197E+03 0.744E+02 -.366E+03   0.207E+03 -.726E+02 0.385E+03   -.995E+01 -.183E+01 -.191E+02
   0.437E+02 0.215E+01 0.505E+03   -.545E+02 -.247E+01 -.527E+03   0.110E+02 0.356E+00 0.227E+02
   0.179E+03 -.170E+02 0.300E+03   -.175E+03 0.369E+02 -.322E+03   -.483E+01 -.200E+02 0.218E+02
   -.200E+03 0.318E+02 -.287E+03   0.198E+03 -.528E+02 0.310E+03   0.199E+01 0.210E+02 -.226E+02
   -.230E+03 0.926E+02 -.406E+03   0.242E+03 -.904E+02 0.429E+03   -.125E+02 -.211E+01 -.221E+02
   0.138E+03 -.242E+03 -.689E+02   -.142E+03 0.257E+03 0.485E+02   0.384E+01 -.144E+02 0.204E+02
   0.144E+03 -.302E+03 -.217E+03   -.150E+03 0.319E+03 0.210E+03   0.678E+01 -.170E+02 0.757E+01
   0.144E+03 0.276E+03 -.811E+02   -.144E+03 -.292E+03 0.550E+02   0.228E+00 0.161E+02 0.261E+02
   -.490E+03 0.358E+02 0.508E+02   0.512E+03 -.405E+02 -.583E+02   -.223E+02 0.475E+01 0.749E+01
   0.182E+03 0.342E+03 -.146E+02   -.188E+03 -.366E+03 -.988E+01   0.612E+01 0.242E+02 0.245E+02
   0.830E+02 0.270E+03 0.124E+02   -.848E+02 -.295E+03 -.346E+02   0.179E+01 0.246E+02 0.223E+02
   -.372E+03 0.608E+02 -.681E+02   0.397E+03 -.672E+02 0.494E+02   -.249E+02 0.633E+01 0.187E+02
   -.403E+03 0.490E+02 0.104E+03   0.421E+03 -.527E+02 -.111E+03   -.171E+02 0.366E+01 0.722E+01
   -.485E+02 -.282E+03 -.235E+03   0.492E+02 0.294E+03 0.227E+03   -.682E+00 -.117E+02 0.761E+01
   0.429E+03 -.497E+02 -.119E+03   -.447E+03 0.538E+02 0.126E+03   0.180E+02 -.410E+01 -.727E+01
   -.895E+02 0.315E+03 0.162E+03   0.898E+02 -.332E+03 -.154E+03   -.289E+00 0.170E+02 -.822E+01
   0.397E+03 0.120E+03 -.144E+03   -.417E+03 -.114E+03 0.152E+03   0.197E+02 -.570E+01 -.762E+01
   0.373E+03 -.738E+02 0.104E+03   -.398E+03 0.804E+02 -.854E+02   0.252E+02 -.663E+01 -.184E+02
   -.140E+03 0.249E+03 0.981E+02   0.145E+03 -.263E+03 -.777E+02   -.517E+01 0.143E+02 -.205E+02
   -.136E+03 0.274E+03 0.202E+03   0.142E+03 -.290E+03 -.195E+03   -.624E+01 0.160E+02 -.763E+01
   -.177E+03 -.344E+03 -.774E+01   0.183E+03 0.369E+03 0.316E+02   -.578E+01 -.250E+02 -.239E+02
   -.105E+03 -.258E+03 0.580E+02   0.107E+03 0.281E+03 -.353E+02   -.160E+01 -.229E+02 -.227E+02
   -.155E+03 -.271E+03 0.672E+02   0.156E+03 0.286E+03 -.412E+02   -.970E+00 -.151E+02 -.261E+02
 -----------------------------------------------------------------------------------------------
   0.382E+01 0.184E+01 0.379E+00   -.313E-12 0.148E-11 0.853E-13   -.417E+01 -.191E+01 0.144E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.39990      6.69799      3.96695        -0.253557     -0.223953      0.321231
      1.53616      5.25972     11.34512        -0.023663      0.035375      0.002092
      8.45729      1.28845      6.42598         0.006510      0.020603      0.005776
     -1.48755     10.66575      8.25195        -0.023872     -0.024922     -0.001045
      5.43536      6.71104      3.37795        -0.060061     -0.066818     -0.017418
     -3.02000      8.00991      8.13821         0.006450      0.027907      0.002590
      3.83447      4.09772      3.37119         0.013626      0.029939      0.019261
      3.18882      7.88375     11.32558        -0.001267     -0.015456     -0.006717
      9.97494      3.94420      6.56229         0.000103     -0.030068      0.052924
     -3.66821     11.88200     13.12743         0.004907     -0.001668     -0.009881
     -1.51609      2.77256     13.03540        -0.000660      0.004377      0.012988
      5.38525      9.18473     13.21636         0.005970      0.004818      0.020472
     -5.25614      9.17768      1.63623        -0.014063      0.006171     -0.000220
      1.57446      2.77063      1.52384        -0.033490     -0.033612     -0.017209
     10.63459      0.08759      1.55100        -0.012738      0.011758      0.004421
     -1.51349      5.27849      8.18366         0.011396     -0.003203     -0.006175
      3.15575      7.86041      8.25145        -0.003920      0.012497     -0.021741
     10.01298      3.92209      3.39552         0.010147      0.008284     -0.044845
      5.34990      1.37101      3.38399        -0.003056     -0.024349      0.011233
      1.65391     10.64336     11.28178        -0.007045     -0.003306     -0.031462
     -3.04703      8.04896     11.29104         0.010952      0.006865      0.021058
      8.48075      6.66939      6.51289         0.006605      0.014192      0.027297
      3.82004      4.11164      6.48548        -0.017082     -0.027208      0.000711
     -1.49850      2.70097      1.61804        -0.008965      0.009997     -0.013126
     -1.43945     10.74467     11.37394        -0.018264      0.000011      0.003759
     -1.48369      5.31613     11.39104        -0.011592      0.014958      0.010476
      5.39214      1.32150      6.48396        -0.033463      0.060801      0.009713
      5.44933      9.20842      1.72133         0.040631      0.060742     -0.057530
      5.43314      6.76394      6.53098        -0.023391      0.024939      0.058969
     -3.69401     11.83457      1.59149        -0.034011      0.016296      0.005362
      1.53652      5.16994      8.21911         0.041506      0.015889     -0.001952
      1.57659     10.63842      8.18825         0.028748     -0.048209     -0.009925
      8.41581      1.23104      3.29705         0.036711      0.005702      0.008416
      8.47480      9.26791     13.08245         0.020197      0.021500     -0.005481
      8.44853      6.64143      3.30048         0.010495     -0.013618     -0.021960
     10.67133      0.15474     13.09041        -0.006252     -0.000507      0.015563
      1.55185      2.79488     12.99836         0.006473     -0.027076     -0.001093
     11.78949      1.32777      1.92377        -0.003194     -0.030161      0.019784
     -1.89485      9.33807     11.68808        -0.011586     -0.020875      0.011702
      0.00921      5.50698     11.86435         0.041481     -0.003317      0.009156
     -1.83328      6.94439      7.95998         0.029312     -0.004425      0.001824
      1.97301      6.60144      7.95146         0.004593      0.014853     -0.035973
      6.89023      1.56023      6.83322         0.018734     -0.001144      0.032190
      4.89239     10.87151     13.13232         0.015575     -0.003957      0.024759
      6.86114      9.61942      2.11504         0.026595     -0.009639      0.034829
     -4.81572     10.63898     12.75078         0.000342      0.005951     -0.030145
      8.86549      2.63801      2.97715         0.025794      0.025284     -0.024968
      5.00651      5.34061      6.86439        -0.012535     -0.006938     -0.002219
      5.04148      3.03873      3.34087         0.017219     -0.012747      0.033316
      2.02059      8.99420     11.36506        -0.009489      0.007908     -0.030161
      0.07755     10.39430      7.84911        -0.020529     -0.000167     -0.030971
      8.78606      5.00297      6.76625        -0.007379      0.010635     -0.011099
      0.13719      2.45237     12.55255        -0.007954      0.010011     -0.024594
      2.03926      1.07223      1.55512        -0.023295      0.005061     -0.019937
      6.95235      6.41027      2.85516        -0.023357      0.009901     -0.036030
     11.39719      3.76959      2.36287        -0.047598      0.039944      0.045824
     -2.30833     11.78954     12.04368        -0.009894      0.013024      0.010341
     -2.07902      4.18062     12.20472        -0.004312     -0.009822      0.013909
     11.21680      4.18493      7.52222        -0.005766      0.015381     -0.010417
      4.43179      7.77619      7.05560        -0.017140     -0.019311     -0.027222
      4.89149      0.24199      7.46903        -0.002532     -0.009597      0.014459
      4.34422      8.15190     12.38451        -0.004541      0.007481     -0.002014
      4.95789      8.11471      2.70875        -0.023853     -0.081391      0.085990
      4.29231      0.38852      2.45338         0.033652      0.037494      0.038301
     -4.24655      7.76762      7.16124        -0.010985     -0.025573     -0.027064
      2.10385      3.91459     12.07163         0.017544      0.002703     -0.017312
      2.65306      3.75765      2.36623         0.014398     -0.015302      0.010349
      2.67972     11.67288     12.20564         0.020537     -0.003209     -0.005405
      9.00014      7.80544      2.49953         0.025505     -0.006762     -0.005261
      2.07293     11.69656      7.17666         0.008902      0.030756     -0.037273
      2.52764      4.16756      7.65097         0.014500      0.012314     -0.020427
     -4.42910      8.19394     12.33117         0.015442      0.000019     -0.010059
      9.28606      0.18256      2.64070         0.017940     -0.001881      0.010656
     -0.06430      2.84194      2.09908         0.039424      0.007309      0.013993
      0.00258     10.96556     11.75952         0.033554      0.005751      0.022190
     -2.20341      6.59340     11.73838         0.005389      0.011397     -0.006763
      0.15171      4.91394      7.69609        -0.050108      0.005799     -0.041128
      2.33241      9.37852      7.91832         0.008320     -0.024433      0.000716
      4.62959      2.57558      6.77632        -0.004209      0.003529     -0.025487
      7.03041      9.12761     12.63801        -0.021673      0.005819     -0.010114
      4.49551     10.35983      1.91252         0.008760      0.016491     -0.013727
      2.46728      1.61510     12.78043         0.007799     -0.000786      0.008177
      9.19865      5.39020      2.92177         0.012426     -0.044020      0.011845
      6.82305      7.04428      7.02956         0.049032      0.013140      0.012788
      6.97956      1.00429      2.89424        -0.046801     -0.005750     -0.032417
     -2.38548      9.49881      7.73383         0.015637      0.009149     -0.005400
      2.47090      6.45763     11.74059         0.005347      0.007892     -0.008316
      4.46455      5.55451      2.89073         0.090145      0.042933      0.010274
     11.30069      1.46175     12.62583         0.021500      0.005693     -0.016751
     -4.25762     10.50772      2.08384        -0.000042     -0.011309      0.024781
      9.35632      2.44683      6.96140         0.012689      0.026814      0.015762
     -1.58851      2.98429      0.12177         0.022863     -0.012047     -0.032746
     -1.57254     11.00402      9.83172         0.016370     -0.002273     -0.018888
     -1.47564      4.97266      9.93084         0.016858     -0.006799     -0.049416
      3.76036      7.74281      9.83073         0.006103     -0.007258     -0.021812
      5.25917      0.80782      5.07414         0.028923     -0.027757     -0.055484
      5.39832      8.64245      0.31886         0.012050     -0.018032     -0.011378
     -3.15049     11.67436      0.16605         0.008929     -0.028288     -0.044361
     10.42099      3.83249      5.02714         0.013198     -0.014552     -0.048582
      5.45230      6.93551      4.97517         0.008120     -0.022032     -0.081833
     -3.48676      8.13955      9.66680         0.001569      0.009890     -0.007579
      1.53183      4.91557      9.76407        -0.004115      0.007712     -0.013557
      3.28776      4.29618      4.87598        -0.036867      0.061366     -0.005238
     10.11667      0.31476     14.51338         0.001621      0.023331      0.022390
      8.60120      9.00319     14.58051         0.010004      0.035622      0.003556
      8.53473      0.98360      4.84037        -0.019442      0.016532     -0.017177
      1.71262     11.18934      9.58391        -0.010880      0.023576      0.043162
      1.58695      3.30891     14.42089        -0.015091      0.019719      0.025258
      8.45453      6.95986      4.76676        -0.020545      0.013718      0.017901
 -----------------------------------------------------------------------------------
    total drift:                               -0.350454     -0.076846      0.523125


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.67450237 eV

  energy  without entropy=    -1008.67450237  energy(sigma->0) =    -1008.67450237
 
 d Force =-0.4027791E-02[-0.594E-02,-0.212E-02]  d Energy =-0.2960720E-02-0.107E-02
 d Force = 0.7459790E+00[ 0.735E+00, 0.757E+00]  d Ewald  = 0.5342889E+00 0.212E+00


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


    POTLOK:  cpu time      2.3380: real time      2.3436


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


 stress matrix after NEB project (eV)
      0.33738      0.18681      0.06821
      0.18439      0.14940     -0.08114
      0.06886     -0.07940      0.42334
  FORCES: max atom, RMS     0.466514    0.060856
  FORCE total and by dimension    0.635351    0.321231
  Stress total and by dimension    0.637610    0.423340
 -----------------------------------------------------------------------------
|                                                                             |
|     EEEEEEE  RRRRRR   RRRRRR   OOOOOOO  RRRRRR      ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     EEEEE    RRRRRR   RRRRRR   O     O  RRRRRR       #       #       #      |
|     E        R   R    R   R    O     O  R   R                               |
|     E        R    R   R    R   O     O  R    R      ###     ###     ###     |
|     EEEEEEE  R     R  R     R  OOOOOOO  R     R     ###     ###     ###     |
|                                                                             |
|     ZBRENT: fatal error in bracketing                                       |
|      please rerun with smaller EDIFF, or copy CONTCAR                       |
|      to POSCAR and continue                                                 |
|                                                                             |
|       ---->  I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----       |
|                                                                             |
 -----------------------------------------------------------------------------

