 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.08  01:38:32
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


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

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

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

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

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

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

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

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

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

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

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

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

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

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

 METAGGA = R2SCAN                                      LMAXTAU =  6    LMIXTAU =  F

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

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

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


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


 ion  position               nearest neighbor table
   1  0.540  0.331  0.522-  48 1.77  79 1.87   5 2.78
   2  0.014  0.226  0.882-  92 1.58  53 1.62  58 1.62  89 1.63   3 3.10
   3  0.002  0.231  0.106-  56 1.55  74 1.57  92 1.63  38 1.71   2 3.10
   4  0.554  0.661  0.552-  95 1.60  78 1.61  60 1.61  42 1.66
   5  0.344  0.243  0.421- 103 1.62  71 1.65  79 1.70   1 2.78
   6  0.345  0.895  0.773-  57 1.58  75 1.62  93 1.64  39 1.64
   7  0.759  0.777  0.112-  45 1.59  97 1.60  63 1.60  81 1.74
   8  0.661  0.120  0.213-  47 1.59  85 1.60 106 1.60  73 1.69
   9  0.991  0.759  0.902-  72 1.60  80 1.61 105 1.62  46 1.63
  10  0.206  0.982  0.905-  57 1.68  46 1.71  98 1.76  82 1.79
  11  0.771  0.758  0.890-  80 1.67  97 1.73  62 1.79  44 1.82
  12  0.985  0.776  0.113- 105 1.70  45 1.74  90 1.75  69 1.78
  13  0.219  0.228  0.116-  74 1.70  54 1.73 108 1.75  67 1.76
  14  0.119  0.442  0.542-  41 1.72  94 1.73  59 1.73  77 1.79
  15  0.879  0.347  0.223-  56 1.71  47 1.72  83 1.75  99 1.77
  16  0.445  0.109  0.200-  85 1.70  64 1.72  96 1.77  49 1.78
  17  0.337  0.442  0.779-  66 1.72  87 1.72  40 1.73 102 1.77
  18  0.667  0.100  0.433- 106 1.70  91 1.74  70 1.75  43 1.81
  19  0.341  0.896  0.560-  93 1.69  86 1.70  51 1.76  61 1.77
  20  0.667  0.569  0.242-  63 1.71  55 1.74  88 1.76 100 1.79
  21  0.564  0.896  0.779-  75 1.67 107 1.75  50 1.76  68 1.78
  22  0.126  0.671  0.765-  72 1.67  39 1.73 101 1.79  76 1.80
  23  0.896  0.558  0.453- 109 1.71  65 1.71  84 1.76  52 1.77
  24  0.117  0.441  0.774-  76 1.49  94 1.52  40 1.53  58 1.57
  25  0.449  0.101  0.433-  96 1.49  61 1.50  43 1.52  79 1.64
  26  0.696  0.577  0.476-  48 1.51  84 1.52 100 1.52  60 1.59
  27  0.119  0.663  0.542-  86 1.51 101 1.52  65 1.52  41 1.55
  28  0.440  0.336  0.214-  88 1.49  49 1.51  67 1.51 103 1.60
  29  0.555  0.665  0.781-  62 1.49  50 1.51  87 1.52  95 1.58
  30  0.893  0.335  0.449-  99 1.52  91 1.53  59 1.54  52 1.54
  31  0.218  0.004  0.126-  90 1.51  98 1.52  64 1.53  54 1.55
  32  0.338  0.436  0.544- 102 1.50  77 1.50  71 1.55  42 1.56
  33  0.558  0.881  0.549-  51 1.51 107 1.51  70 1.51  78 1.58
  34  0.227  0.216  0.883-  82 1.49 108 1.51  66 1.52  53 1.59
  35  0.878  0.560  0.225-  69 1.52  83 1.53 109 1.53  55 1.54
  36  0.791  1.000  0.877-  44 1.49  68 1.50  89 1.54 104 1.58
  37  0.786  0.013  0.096-  73 1.50  81 1.51  38 1.53 104 1.58
  38  0.912  0.088  0.102-  37 1.53   3 1.71
  39  0.268  0.758  0.754-   6 1.64  22 1.73
  40  0.225  0.457  0.815-  24 1.53  17 1.73
  41  0.156  0.577  0.506-  27 1.55  14 1.72
  42  0.444  0.546  0.509-  32 1.56   4 1.66
  43  0.561  0.131  0.475-  25 1.52  18 1.81
  44  0.814  0.905  0.861-  36 1.49  11 1.82
  45  0.886  0.819  0.123-   7 1.59  12 1.74
  46  0.066  0.897  0.910-   9 1.63  10 1.71
  47  0.738  0.254  0.222-   8 1.59  15 1.72
  48  0.631  0.477  0.543-  26 1.51   1 1.77
  49  0.462  0.245  0.174-  28 1.51  16 1.78
  50  0.540  0.762  0.817-  29 1.51  21 1.76
  51  0.445  0.863  0.527-  33 1.51  19 1.76
  52  0.867  0.424  0.496-  30 1.54  23 1.77
  53  0.112  0.199  0.850-  34 1.59   2 1.62
  54  0.201  0.102  0.163-  31 1.55  13 1.73
  55  0.765  0.539  0.191-  35 1.54  20 1.74
  56  0.946  0.292  0.158-   3 1.55  15 1.71
  57  0.287  0.939  0.848-   6 1.58  10 1.68
  58  0.021  0.325  0.813-  24 1.57   2 1.62
  59  0.992  0.339  0.500-  30 1.54  14 1.73
  60  0.668  0.671  0.514-  26 1.59   4 1.61
  61  0.354  0.989  0.465-  25 1.50  19 1.77
  62  0.665  0.680  0.804-  29 1.49  11 1.79
  63  0.681  0.691  0.195-   7 1.60  20 1.71
  64  0.310  0.004  0.185-  31 1.53  16 1.72
  65  0.031  0.656  0.476-  27 1.52  23 1.71
  66  0.317  0.318  0.829-  34 1.52  17 1.72
  67  0.343  0.335  0.168-  28 1.51  13 1.76
  68  0.699  0.995  0.819-  36 1.50  21 1.78
  69  0.966  0.683  0.210-  35 1.52  12 1.78
  70  0.650  0.982  0.497-  33 1.51  18 1.75
  71  0.346  0.334  0.502-  32 1.55   5 1.65
  72  0.048  0.712  0.827-   9 1.60  22 1.67
  73  0.726  0.068  0.141-  37 1.50   8 1.69
  74  0.112  0.247  0.150-   3 1.57  13 1.70
  75  0.464  0.924  0.813-   6 1.62  21 1.67
  76  0.095  0.533  0.807-  24 1.49  22 1.80
  77  0.236  0.429  0.504-  32 1.50  14 1.79
  78  0.556  0.771  0.508-  33 1.58   4 1.61
  79  0.419  0.195  0.479-  25 1.64   5 1.70   1 1.87
  80  0.871  0.728  0.863-   9 1.61  11 1.67
  81  0.747  0.896  0.136-  37 1.51   7 1.74
  82  0.231  0.112  0.852-  34 1.49  10 1.79
  83  0.908  0.478  0.176-  35 1.53  15 1.75
  84  0.818  0.623  0.490-  26 1.52  23 1.76
  85  0.548  0.084  0.160-   8 1.60  16 1.70
  86  0.217  0.781  0.533-  27 1.51  19 1.70
  87  0.461  0.552  0.817-  29 1.52  17 1.72
  88  0.539  0.453  0.209-  28 1.49  20 1.76
  89  0.896  0.114  0.857-  36 1.54   2 1.63
  90  0.114  0.892  0.142-  31 1.51  12 1.75
  91  0.793  0.217  0.464-  30 1.53  18 1.74
  92  0.020  0.263  0.991-   2 1.58   3 1.63
  93  0.364  0.958  0.669-   6 1.64  19 1.69
  94  0.118  0.426  0.665-  24 1.52  14 1.73
  95  0.542  0.657  0.667-  29 1.58   4 1.60
  96  0.454  0.122  0.328-  25 1.49  16 1.77
  97  0.714  0.742  0.005-   7 1.60  11 1.73
  98  0.258  0.028  0.022-  31 1.52  10 1.76
  99  0.924  0.360  0.343-  30 1.52  15 1.77
 100  0.662  0.557  0.370-  26 1.52  20 1.79
 101  0.075  0.633  0.645-  27 1.52  22 1.79
 102  0.339  0.429  0.652-  32 1.50  17 1.77
 103  0.412  0.314  0.327-  28 1.60   5 1.62
 104  0.755  0.004  0.986-  37 1.58  36 1.58
 105  0.981  0.708  0.008-   9 1.62  12 1.70
 106  0.646  0.059  0.315-   8 1.60  18 1.70
 107  0.584  0.889  0.655-  33 1.51  21 1.75
 108  0.236  0.239  0.991-  34 1.51  13 1.75
 109  0.864  0.533  0.333-  35 1.53  23 1.71
 

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


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

                                     Primitive cell                                     

  volume of cell :    2275.8017

  direct lattice vectors                    reciprocal lattice vectors
    13.950814029  0.120403462  0.149938190     0.071326615  0.041813334 -0.000659022
    -6.867807379 11.713739095 -0.101613751    -0.000736269  0.084940728  0.000296044
     0.155565684 -0.046951211 13.858085807    -0.000777120  0.000170423  0.072169339

  length of vectors
    13.952139281 13.578983288 13.859038471     0.082681771  0.084944435  0.072173724

  position of ions in fractional coordinates (direct lattice)
     0.539575853  0.330650768  0.522440644
     0.014423303  0.226143299  0.882030860
     0.001961353  0.230785022  0.105500146
     0.554007903  0.660899449  0.552089687
     0.343942811  0.242629701  0.420504221
     0.344525949  0.894912869  0.773285718
     0.758682409  0.776586354  0.112394101
     0.661204191  0.119559416  0.212603976
     0.991059605  0.759128408  0.901656889
     0.206281822  0.982179536  0.904913202
     0.770516846  0.757586874  0.890118354
     0.985264966  0.776436363  0.113473022
     0.219150717  0.227578853  0.116433604
     0.118948961  0.442023322  0.541866218
     0.878501043  0.346637149  0.223205291
     0.445499922  0.109246623  0.200453756
     0.336534431  0.441814971  0.778991115
     0.667061816  0.100483403  0.432544056
     0.341471648  0.896144562  0.559603167
     0.667148208  0.568606560  0.241880769
     0.564048004  0.896042065  0.779078423
     0.126499691  0.670872996  0.764680245
     0.895699035  0.557929865  0.452560045
     0.116870368  0.441124533  0.774179788
     0.449282712  0.101403290  0.433263599
     0.695736719  0.576546739  0.476114079
     0.119269286  0.662611410  0.542209291
     0.440312814  0.336212693  0.213719911
     0.554720680  0.665035723  0.780660769
     0.892789604  0.335121123  0.449165545
     0.218267774  0.003627416  0.126238002
     0.338233078  0.435782582  0.544385251
     0.557994993  0.881351612  0.548717454
     0.226950955  0.215519395  0.883056584
     0.877825795  0.560092713  0.225076499
     0.790582139  0.999536308  0.876986557
     0.785985105  0.013004319  0.095904333
     0.911658313  0.088089498  0.102441154
     0.267832944  0.758194639  0.753953187
     0.225077921  0.457488939  0.814702423
     0.155543359  0.577271874  0.506377576
     0.444291460  0.545822397  0.509302781
     0.560648415  0.130866980  0.474977459
     0.814414449  0.904718276  0.861298812
     0.886366590  0.818689438  0.123336544
     0.065900189  0.897104131  0.910495006
     0.738359611  0.253515992  0.221572660
     0.630639109  0.477069447  0.543020260
     0.461871235  0.244726806  0.174323830
     0.539553059  0.762190463  0.817103205
     0.444900601  0.862994115  0.526659756
     0.867401814  0.423872723  0.495505292
     0.111617819  0.199343009  0.850196423
     0.200608689  0.101787753  0.163429303
     0.764991724  0.538560481  0.190744812
     0.946397047  0.291867792  0.158126710
     0.287228307  0.939494568  0.848243731
     0.020663908  0.324590994  0.812899119
     0.991532021  0.338537943  0.500129784
     0.668439007  0.670702010  0.514335133
     0.354232633  0.988969230  0.465235479
     0.665428051  0.680091530  0.803565564
     0.680885802  0.690723297  0.194946844
     0.310333242  0.004174840  0.185109610
     0.030818379  0.655969668  0.475568041
     0.316722024  0.317800387  0.828782137
     0.342654643  0.334901490  0.167681584
     0.699284845  0.995124535  0.819074304
     0.965828178  0.682992960  0.209602440
     0.650094331  0.982455760  0.496733820
     0.346423074  0.333680663  0.502025457
     0.048136162  0.711651783  0.827378235
     0.725980713  0.068215308  0.140892655
     0.111769784  0.247309869  0.150262996
     0.464463566  0.923861627  0.813069657
     0.095014930  0.533259541  0.807211323
     0.235980584  0.429387881  0.504105711
     0.556114267  0.771065533  0.508414717
     0.418749897  0.194898391  0.479407471
     0.870828847  0.727610511  0.863055547
     0.747196804  0.896471767  0.135891552
     0.231405057  0.112343126  0.851759029
     0.908294991  0.477800539  0.175788611
     0.818360902  0.622550540  0.490405592
     0.547640527  0.084382688  0.160314027
     0.216755704  0.781433042  0.532573123
     0.460674999  0.552282404  0.817308419
     0.539138978  0.452643924  0.208570006
     0.896046847  0.114255203  0.856844168
     0.113817101  0.892021120  0.142409073
     0.792683775  0.216917291  0.464215917
     0.019560922  0.262947224  0.991053646
     0.364151611  0.958324223  0.669409732
     0.118277831  0.426437210  0.665356388
     0.541778372  0.657057615  0.667072511
     0.454259106  0.122064694  0.327703072
     0.713893978  0.741788324  0.004748196
     0.257993143  0.027869252  0.021812505
     0.924187512  0.360242186  0.343332430
     0.662420707  0.557420537  0.370480875
     0.074574886  0.633134392  0.644835295
     0.339455327  0.429198898  0.652053606
     0.411717263  0.314461688  0.326533579
     0.755015941  0.003535239  0.985733853
     0.980527913  0.707573443  0.008405042
     0.645591375  0.059326115  0.314833385
     0.583656325  0.889491394  0.654604114
     0.235989777  0.239183907  0.990562437
     0.864178271  0.532908658  0.333016095

  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)
     0.071326615  0.041813334 -0.000659022     1.000000000  0.000000000 -0.000000000
    -0.000736269  0.084940728  0.000296044     0.000000000  1.000000000 -0.000000000
    -0.000777120  0.000170423  0.072169339    -0.000000000  0.000000000  1.000000000

  Length of vectors
     0.082681771  0.084944435  0.072173724

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    520
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   non local maximal  LDIM  =     11   non local SUM 2l+1 LMDIM =     41
   total plane-waves  NPLWV = 592704
   max r-space proj   IRMAX =   2709   max aug-charges    IRDMAX=   9802
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   84
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  168
   support grid    NGXF=   168 NGYF=  168 NGZF=  168
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.01, 10.28, 10.08 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.02, 20.57, 20.15 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.  27.87 27.12 27.68*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1153.8 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =     15    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     15    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.445E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

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

   TIME   =   0.00     timestep for ELM

  volume/ion in A,a.u.               =      20.88       140.90
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.141252  2.156653 17.720986  1.302456
  Thomas-Fermi vector in A             =   2.277952
 
 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 :     2275.80
      direct lattice vectors                 reciprocal lattice vectors
    13.950814029  0.120403462  0.149938190     0.071326615  0.041813334 -0.000659022
    -6.867807379 11.713739095 -0.101613751    -0.000736269  0.084940728  0.000296044
     0.155565684 -0.046951211 13.858085807    -0.000777120  0.000170423  0.072169339

  length of vectors
    13.952139281 13.578983288 13.859038471     0.082681771  0.084944435  0.072173724


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2276.65
      direct lattice vectors                 reciprocal lattice vectors
    13.951938674  0.120545452  0.150717094     0.071320485  0.041816417 -0.000662226
    -6.868239521 11.712590658 -0.102070910    -0.000737161  0.084948521  0.000296349
     0.156286010 -0.047007325 13.863408863    -0.000780793  0.000170833  0.072141713

  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) 
   0.53957585  0.33065077  0.52244064
   0.01442330  0.22614330  0.88203086
   0.00196135  0.23078502  0.10550015
   0.55400790  0.66089945  0.55208969
   0.34394281  0.24262970  0.42050422
   0.34452595  0.89491287  0.77328572
   0.75868241  0.77658635  0.11239410
   0.66120419  0.11955942  0.21260398
   0.99105961  0.75912841  0.90165689
   0.20628182  0.98217954  0.90491320
   0.77051685  0.75758687  0.89011835
   0.98526497  0.77643636  0.11347302
   0.21915072  0.22757885  0.11643360
   0.11894896  0.44202332  0.54186622
   0.87850104  0.34663715  0.22320529
   0.44549992  0.10924662  0.20045376
   0.33653443  0.44181497  0.77899111
   0.66706182  0.10048340  0.43254406
   0.34147165  0.89614456  0.55960317
   0.66714821  0.56860656  0.24188077
   0.56404800  0.89604206  0.77907842
   0.12649969  0.67087300  0.76468024
   0.89569904  0.55792986  0.45256005
   0.11687037  0.44112453  0.77417979
   0.44928271  0.10140329  0.43326360
   0.69573672  0.57654674  0.47611408
   0.11926929  0.66261141  0.54220929
   0.44031281  0.33621269  0.21371991
   0.55472068  0.66503572  0.78066077
   0.89278960  0.33512112  0.44916555
   0.21826777  0.00362742  0.12623800
   0.33823308  0.43578258  0.54438525
   0.55799499  0.88135161  0.54871745
   0.22695096  0.21551940  0.88305658
   0.87782580  0.56009271  0.22507650
   0.79058214  0.99953631  0.87698656
   0.78598510  0.01300432  0.09590433
   0.91165831  0.08808950  0.10244115
   0.26783294  0.75819464  0.75395319
   0.22507792  0.45748894  0.81470242
   0.15554336  0.57727187  0.50637758
   0.44429146  0.54582240  0.50930278
   0.56064842  0.13086698  0.47497746
   0.81441445  0.90471828  0.86129881
   0.88636659  0.81868944  0.12333654
   0.06590019  0.89710413  0.91049501
   0.73835961  0.25351599  0.22157266
   0.63063911  0.47706945  0.54302026
   0.46187123  0.24472681  0.17432383
   0.53955306  0.76219046  0.81710320
   0.44490060  0.86299412  0.52665976
   0.86740181  0.42387272  0.49550529
   0.11161782  0.19934301  0.85019642
   0.20060869  0.10178775  0.16342930
   0.76499172  0.53856048  0.19074481
   0.94639705  0.29186779  0.15812671
   0.28722831  0.93949457  0.84824373
   0.02066391  0.32459099  0.81289912
   0.99153202  0.33853794  0.50012978
   0.66843901  0.67070201  0.51433513
   0.35423263  0.98896923  0.46523548
   0.66542805  0.68009153  0.80356556
   0.68088580  0.69072330  0.19494684
   0.31033324  0.00417484  0.18510961
   0.03081838  0.65596967  0.47556804
   0.31672202  0.31780039  0.82878214
   0.34265464  0.33490149  0.16768158
   0.69928485  0.99512454  0.81907430
   0.96582818  0.68299296  0.20960244
   0.65009433  0.98245576  0.49673382
   0.34642307  0.33368066  0.50202546
   0.04813616  0.71165178  0.82737824
   0.72598071  0.06821531  0.14089266
   0.11176978  0.24730987  0.15026300
   0.46446357  0.92386163  0.81306966
   0.09501493  0.53325954  0.80721132
   0.23598058  0.42938788  0.50410571
   0.55611427  0.77106553  0.50841472
   0.41874990  0.19489839  0.47940747
   0.87082885  0.72761051  0.86305555
   0.74719680  0.89647177  0.13589155
   0.23140506  0.11234313  0.85175903
   0.90829499  0.47780054  0.17578861
   0.81836090  0.62255054  0.49040559
   0.54764053  0.08438269  0.16031403
   0.21675570  0.78143304  0.53257312
   0.46067500  0.55228240  0.81730842
   0.53913898  0.45264392  0.20857001
   0.89604685  0.11425520  0.85684417
   0.11381710  0.89202112  0.14240907
   0.79268378  0.21691729  0.46421592
   0.01956092  0.26294722  0.99105365
   0.36415161  0.95832422  0.66940973
   0.11827783  0.42643721  0.66535639
   0.54177837  0.65705762  0.66707251
   0.45425911  0.12206469  0.32770307
   0.71389398  0.74178832  0.00474820
   0.25799314  0.02786925  0.02181251
   0.92418751  0.36024219  0.34333243
   0.66242071  0.55742054  0.37048087
   0.07457489  0.63313439  0.64483529
   0.33945533  0.42919890  0.65205361
   0.41171726  0.31446169  0.32653358
   0.75501594  0.00353524  0.98573385
   0.98052791  0.70757344  0.00840504
   0.64559138  0.05932612  0.31483339
   0.58365632  0.88949139  0.65460411
   0.23598978  0.23918391  0.99056244
   0.86417827  0.53290866  0.33301609
 
 position of ions in cartesian coordinates  (Angst):
   5.33795043  3.91359441  7.28733164
  -1.21467806  2.60930780 12.20244268
  -1.54121241  2.69863833  1.43887323
   3.27581732  7.78238690  7.66681673
   3.19736417  2.86376973  5.85429922
  -1.21937503 10.48795127 10.67698198
   5.26827637  9.18280088  1.59241071
   8.43629954  1.47011707  3.03327502
   8.75280743  8.96922524 12.56669833
  -3.72684708 11.48734510 12.47149137
   5.68484837  8.92515575 12.37388518
   8.43048544  9.20827459  1.64135111
   1.51247625  2.68671911  1.62328079
  -1.29200042  5.16662646  7.48214789
   9.90989059  4.15571193  3.18969583
   5.49598553  1.32391463  2.83360185
   1.78181343  5.17925063 10.80089060
   8.68324369  1.23704445  6.08404018
  -1.30368572 10.51204391  7.71516774
   5.43980860  6.72947926  3.39425720
   1.83628237 10.52733762 10.79005777
  -2.72369484  7.83775957 10.54780166
   8.73437864  6.62204189  6.34922209
  -1.27868574  5.14494060 10.70134894
   5.63884224  1.22156462  6.06126480
   5.82054864  6.81493306  6.64376219
  -2.80243474  7.75056023  7.46453546
   3.86692565  3.98128854  2.99360474
   3.29291183  7.82019227 10.83406096
  10.22346916  4.01192749  6.32438501
   3.03973903  0.06284378  1.78177515
   1.81044361  5.11980835  7.55057007
   1.81689288 10.36534441  7.59828088
   1.82337818  2.51040307 12.24960280
   8.43478973  6.65590556  3.19383592
   4.30107058 11.76232078 12.17032677
  10.89074030  0.24246170  1.44557824
  12.12933020  1.13681448  1.54737960
  -1.35335790  8.87814319 10.41146334
   0.12481405  5.34775496 11.27747669
  -1.71586059  6.75696504  6.98208702
   2.52885448  6.42320300  7.06911484
   6.99662276  1.57814490  6.65304311
   5.28230221 10.65525313 11.96613285
   6.76212102  9.69084529  1.75891851
  -5.10013530 10.47362949 12.53644077
   8.59408772  3.04811814  3.15552053
   5.60598317  5.63870271  7.57130143
   4.78986194  2.91409213  2.46017913
   2.41974032  8.95470030 11.32693690
   0.36177838 10.13772817  7.27751161
   9.26696879  5.04630809  6.95374022
   0.32037144  2.30857342 11.77857476
   2.12501982  1.20879596  2.28455317
   7.00320098  6.39170892  2.70333430
  11.22311651  3.52538841  2.30357679
  -2.31324142 10.99975146 11.70263533
  -1.81449088  3.76649562 11.23534114
  11.58546848  4.06144733  7.04510986
   4.79902896  7.91276207  7.15977239
  -1.77784191 11.60533500  6.39989331
   4.73753259  8.00880621 11.16654697
   4.78548369  8.16378051  2.73349389
   4.32952604  0.07757707  2.61137144
  -4.00114978  7.66523969  6.52842804
   2.36486827  3.72185292 11.50052981
   2.50635778  3.95633263  2.34109220
   3.04868906 11.70236896 11.35453315
   8.81603216  8.10684931  2.98010166
   2.39930293 11.56318179  6.88142286
   2.61932730  3.92678806  6.97514737
  -4.08723706  8.30305266 11.40078242
   9.68145038  0.87985183  2.05442313
  -0.11582131  2.90332572  2.07398597
   0.26122687 10.83962248 11.24335286
  -2.21121381  6.22000371 11.14646364
   0.42158954  5.03448211  6.97769099
   2.54180905  9.07514787  7.05068668
   4.57795667  2.31089908  6.68665211
   7.28594429  8.58736900 12.01693309
   4.28834830 10.58462120  1.90413627
   2.58924243  1.30382892 11.82703055
   9.41735911  5.69793923  2.52373065
   7.21753384  7.36790295  6.85552663
   7.08544646  1.04684767  2.29518332
  -2.25996300  9.15459596  7.33353965
   2.76096721  6.48638523 11.33928349
   4.44520268  5.35727442  2.92522372
  11.84919575  1.40601291 11.99696175
  -4.51623406 10.45592036  1.89994106
   9.64105383  2.61455893  6.52995580
  -1.37880616  3.03591921 13.71032033
  -1.39723758 11.23797544  9.23395882
  -1.17510997  4.97817598  9.19496840
   3.14947776  7.73051360  9.25881528
   5.54994685  1.46914230  4.59704463
   4.86568146  8.77484726  0.09746498
   3.41120698  0.35649229  0.33813069
  10.47250490  4.31493848  4.85989572
   5.47068533  6.59184196  5.17683632
  -3.20755044  7.39507436  8.88302931
   1.88945995  5.03778080  9.04349963
   3.63492609  3.71776321  4.55490887
  10.66215401  0.08603600 13.77323082
   8.82099198  8.40599504  0.19159719
   8.64806216  0.75788026  4.45375852
   2.13545923 10.45880990  9.06868780
   1.80367802  2.78364376 13.73837875
   8.44788220  6.33076753  4.69038809
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   75945

 maximum and minimum number of plane-waves per node :      1904     1894

 maximum number of plane-waves:     75945
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   27
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -27


 real space projection operators:
  total allocation   :      44170.88 KBytes
  max/ min on nodes  :       1647.95        974.39


 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    55445. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6959. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9933. kBytes
 
     INWAV:  cpu time      2.8121: real time      2.8253
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 55
  (NGX  =168   NGY  =168   NGZ  =168)
  gives a total of 166375 points

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


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


 Maximum index for non-local projection operator          399
 Maximum index for augmentation-charges          333 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.135
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0030: real time      0.0031


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




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


    POTLOK:  cpu time      0.5104: real time      0.5124
    SETDIJ:  cpu time      1.7627: real time      1.7670
    TRIAL :  cpu time      3.0161: real time      3.0272
    CORREC:  cpu time      0.0004: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      5.2971: real time      5.3149

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) :-0.1003939E+04  (-0.7771682E-03)
 number of electron     770.9999943 magnetization       1.0000000
 augmentation part      164.1235993 magnetization       0.0573793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.81614120
  Ewald energy   TEWEN  =     -5873.20296743
  -Hartree energ DENC   =    -63804.14726328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.24174449
  PAW double counting   =     84671.15417801   -92105.59722312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.48090908
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93945761 eV

  energy without entropy =    -1003.93945761  energy(sigma->0) =    -1003.93945761


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




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


    TRIAL :  cpu time      2.3471: real time      2.3526
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.3481: real time      2.3539

 eigenvalue-minimisations  :  2460
 total energy-change (2. order) :-0.6753352E-04  (-0.6753298E-04)
 number of electron     770.9999943 magnetization       1.0000000
 augmentation part      164.1235993 magnetization       0.0573793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.81614120
  Ewald energy   TEWEN  =     -5873.20296743
  -Hartree energ DENC   =    -63804.14726328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.24174449
  PAW double counting   =     84671.15417801   -92105.59722312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.48097661
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93952515 eV

  energy without entropy =    -1003.93952515  energy(sigma->0) =    -1003.93952515


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




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


    TRIAL :  cpu time      1.6981: real time      1.7021
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6993: real time      1.7035

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.1145943E-04  (-0.1145953E-04)
 number of electron     770.9999943 magnetization       1.0000000
 augmentation part      164.1235993 magnetization       0.0573793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.81614120
  Ewald energy   TEWEN  =     -5873.20296743
  -Hartree energ DENC   =    -63804.14726328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.24174449
  PAW double counting   =     84671.15417801   -92105.59722312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.48098807
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93953661 eV

  energy without entropy =    -1003.93953661  energy(sigma->0) =    -1003.93953661


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




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


    TRIAL :  cpu time      1.4935: real time      1.4970
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.4944: real time      1.4982

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.3419846E-05  (-0.3420295E-05)
 number of electron     770.9999943 magnetization       1.0000000
 augmentation part      164.1235993 magnetization       0.0573793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.81614120
  Ewald energy   TEWEN  =     -5873.20296743
  -Hartree energ DENC   =    -63804.14726328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.24174449
  PAW double counting   =     84671.15417801   -92105.59722312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.48099149
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93954003 eV

  energy without entropy =    -1003.93954003  energy(sigma->0) =    -1003.93954003


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




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


    TRIAL :  cpu time      1.4878: real time      1.4913
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1313: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time      1.6200: real time      1.6242

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.9531796E-06  (-0.9527410E-06)
 number of electron     770.9999943 magnetization       1.0000000
 augmentation part      164.1299254 magnetization       0.0573744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.81614120
  Ewald energy   TEWEN  =     -5873.20296743
  -Hartree energ DENC   =    -63804.14726328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.24174449
  PAW double counting   =     84671.15417801   -92105.59722312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.48099244
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93954098 eV

  energy without entropy =    -1003.93954098  energy(sigma->0) =    -1003.93954098


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




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


    POTLOK:  cpu time      0.4286: real time      0.4296
    SETDIJ:  cpu time      1.8042: real time      1.8084
    TRIAL :  cpu time      1.7686: real time      1.7739
    CORREC:  cpu time      3.1389: real time      3.1469
    CHARGE:  cpu time      0.1307: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time      7.2719: real time      7.2912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2990307E-04  (-0.9542256E-06)
 number of electron     770.9999943 magnetization       1.0000000
 augmentation part      164.1298730 magnetization       0.0573745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.81614120
  Ewald energy   TEWEN  =     -5873.20296743
  -Hartree energ DENC   =    -63804.71654897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.26269204
  PAW double counting   =     84671.69078532   -92106.50914297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21683.55731187
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93951108 eV

  energy without entropy =    -1003.93951108  energy(sigma->0) =    -1003.93951108


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




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


    POTLOK:  cpu time      0.4406: real time      0.4416
    SETDIJ:  cpu time      1.7988: real time      1.8031
    TRIAL :  cpu time      1.8072: real time      1.8117
    CORREC:  cpu time      3.1049: real time      3.1125
    EDDIAG:  cpu time      0.4632: real time      0.4645
    CHARGE:  cpu time      0.1312: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time      7.7468: real time      7.7660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1683220E-05  (-0.9642112E-06)
 number of electron     770.9999943 magnetization       1.0000000
 augmentation part      164.1298179 magnetization       0.0573745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.81614120
  Ewald energy   TEWEN  =     -5873.20296743
  -Hartree energ DENC   =    -63804.70780343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.26235737
  PAW double counting   =     84671.68143059   -92106.49491040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21683.57060226
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93951276 eV

  energy without entropy =    -1003.93951276  energy(sigma->0) =    -1003.93951276


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


  average scaling for gradient   0.8383


 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 -88.1560       2 -54.1677       3 -52.7353       4 -54.7495       5 -54.9948
       6 -50.7925       7 -51.8981       8 -52.2166       9 -50.2075      10-103.9005
      11-104.7132      12-103.9114      13-105.4066      14-106.0885      15-104.6860
      16-105.5025      17-106.3243      18-105.7489      19-105.0224      20-105.3823
      21-105.3974      22-104.1807      23-105.4723      24 -85.2888      25 -85.8343
      26 -85.1952      27 -84.4141      28 -85.3826      29 -85.4742      30 -84.7944
      31 -84.1165      32 -86.5910      33 -85.3811      34 -85.1694      35 -84.0388
      36 -86.0360      37 -86.1553      38-126.3335      39-122.9353      40-125.6147
      41-124.9383      42-127.2238      43-125.9568      44-125.5575      45-123.2209
      46-122.4402      47-123.6667      48-125.1962      49-125.4626      50-125.4233
      51-125.3537      52-125.0047      53-126.3190      54-124.6182      55-124.4570
      56-124.0282      57-122.7022      58-126.2943      59-125.1559      60-126.4463
      61-125.5991      62-125.2708      63-123.6513      64-124.5836      65-124.7582
      66-125.4441      67-125.3305      68-125.7816      69-124.0861      70-125.4269
      71-127.4390      72-122.4710      73-126.2750      74-124.1861      75-123.1469
      76-124.9497      77-126.2543      78-126.5378      79-127.6884      80-122.5892
      81-125.9615      82-124.8019      83-124.2748      84-125.2532      85-123.8779
      86-124.7841      87-125.6731      88-125.2994      89-126.8636      90-124.2517
      91-125.1887      92-125.6083      93-123.0746      94-125.5830      95-126.7958
      96-125.9122      97-123.5599      98-124.2674      99-124.8013     100-125.4084
     101-124.4584     102-126.4924     103-126.8454     104-127.2646     105-122.1973
     106-123.9780     107-125.5024     108-125.4126     109-124.6022
 
 
 
 E-fermi :  -0.7498     XC(G=0):  -6.7269     alpha+bet : -6.1794

 Fermi energy:        -0.7497751109

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9445      1.00000
      2    -140.7019      1.00000
      3    -140.1153      1.00000
      4    -138.6680      1.00000
      5    -138.1492      1.00000
      6    -137.8352      1.00000
      7    -136.7278      1.00000
      8    -136.1368      1.00000
      9    -115.5044      1.00000
     10    -107.1480      1.00000
     11    -106.9132      1.00000
     12    -106.5736      1.00000
     13    -106.3220      1.00000
     14    -106.2978      1.00000
     15    -106.2300      1.00000
     16    -106.2181      1.00000
     17    -106.2071      1.00000
     18    -105.8437      1.00000
     19    -105.5361      1.00000
     20    -105.5098      1.00000
     21    -105.0027      1.00000
     22    -104.7336      1.00000
     23    -104.7202      1.00000
     24     -95.2066      1.00000
     25     -95.1776      1.00000
     26     -95.1554      1.00000
     27     -94.9455      1.00000
     28     -94.9169      1.00000
     29     -94.9041      1.00000
     30     -94.3510      1.00000
     31     -94.3356      1.00000
     32     -94.3101      1.00000
     33     -92.9412      1.00000
     34     -92.8793      1.00000
     35     -92.8232      1.00000
     36     -92.4366      1.00000
     37     -92.3331      1.00000
     38     -92.3233      1.00000
     39     -92.1300      1.00000
     40     -92.0140      1.00000
     41     -92.0091      1.00000
     42     -90.9502      1.00000
     43     -90.9437      1.00000
     44     -90.9334      1.00000
     45     -90.3621      1.00000
     46     -90.3514      1.00000
     47     -90.3436      1.00000
     48     -71.5455      1.00000
     49     -71.3518      1.00000
     50     -71.3348      1.00000
     51     -66.9048      1.00000
     52     -66.8724      1.00000
     53     -66.8536      1.00000
     54     -66.6750      1.00000
     55     -66.6334      1.00000
     56     -66.6143      1.00000
     57     -66.3328      1.00000
     58     -66.3029      1.00000
     59     -66.2700      1.00000
     60     -66.1069      1.00000
     61     -66.0550      1.00000
     62     -66.0519      1.00000
     63     -66.0145      1.00000
     64     -66.0042      1.00000
     65     -65.9926      1.00000
     66     -65.9838      1.00000
     67     -65.9771      1.00000
     68     -65.9730      1.00000
     69     -65.9712      1.00000
     70     -65.9646      1.00000
     71     -65.9419      1.00000
     72     -65.9281      1.00000
     73     -65.8933      1.00000
     74     -65.8883      1.00000
     75     -65.6104      1.00000
     76     -65.5864      1.00000
     77     -65.5190      1.00000
     78     -65.3192      1.00000
     79     -65.2712      1.00000
     80     -65.2570      1.00000
     81     -65.2327      1.00000
     82     -65.2242      1.00000
     83     -65.2010      1.00000
     84     -64.7771      1.00000
     85     -64.7380      1.00000
     86     -64.6781      1.00000
     87     -64.4958      1.00000
     88     -64.4937      1.00000
     89     -64.4668      1.00000
     90     -64.4560      1.00000
     91     -64.4238      1.00000
     92     -64.3975      1.00000
     93     -25.9288      1.00000
     94     -25.9228      1.00000
     95     -25.4622      1.00000
     96     -25.0851      1.00000
     97     -24.9490      1.00000
     98     -24.8257      1.00000
     99     -24.7670      1.00000
    100     -24.7610      1.00000
    101     -24.6436      1.00000
    102     -24.5230      1.00000
    103     -24.0564      1.00000
    104     -24.0104      1.00000
    105     -23.7933      1.00000
    106     -23.6889      1.00000
    107     -23.6220      1.00000
    108     -23.4891      1.00000
    109     -23.4531      1.00000
    110     -23.4167      1.00000
    111     -23.1983      1.00000
    112     -23.1141      1.00000
    113     -23.0585      1.00000
    114     -23.0371      1.00000
    115     -22.9500      1.00000
    116     -22.9317      1.00000
    117     -22.8096      1.00000
    118     -22.7918      1.00000
    119     -22.6428      1.00000
    120     -22.6070      1.00000
    121     -22.5217      1.00000
    122     -22.4575      1.00000
    123     -22.4112      1.00000
    124     -22.2947      1.00000
    125     -22.2813      1.00000
    126     -22.1587      1.00000
    127     -22.1127      1.00000
    128     -22.0938      1.00000
    129     -22.0791      1.00000
    130     -22.0328      1.00000
    131     -21.9792      1.00000
    132     -21.9699      1.00000
    133     -21.8986      1.00000
    134     -21.8763      1.00000
    135     -21.7395      1.00000
    136     -21.7141      1.00000
    137     -21.6983      1.00000
    138     -21.6149      1.00000
    139     -21.4825      1.00000
    140     -21.4355      1.00000
    141     -21.3534      1.00000
    142     -21.1696      1.00000
    143     -21.1555      1.00000
    144     -21.0851      1.00000
    145     -21.0359      1.00000
    146     -21.0177      1.00000
    147     -20.9399      1.00000
    148     -20.9324      1.00000
    149     -20.8321      1.00000
    150     -20.7957      1.00000
    151     -20.5204      1.00000
    152     -20.3533      1.00000
    153     -20.3263      1.00000
    154     -20.1388      1.00000
    155     -19.8893      1.00000
    156     -19.8401      1.00000
    157     -19.7444      1.00000
    158     -19.4503      1.00000
    159     -19.2592      1.00000
    160     -19.0803      1.00000
    161     -18.9339      1.00000
    162     -18.6924      1.00000
    163     -18.5526      1.00000
    164     -18.3888      1.00000
    165     -14.4907      1.00000
    166     -14.4372      1.00000
    167     -13.6121      1.00000
    168     -13.2761      1.00000
    169     -12.8291      1.00000
    170     -12.5185      1.00000
    171     -12.4109      1.00000
    172     -12.2750      1.00000
    173     -12.0301      1.00000
    174     -11.9242      1.00000
    175     -11.5992      1.00000
    176     -11.5496      1.00000
    177     -11.4239      1.00000
    178     -11.1933      1.00000
    179     -11.1454      1.00000
    180     -11.0539      1.00000
    181     -10.8213      1.00000
    182     -10.5922      1.00000
    183     -10.5108      1.00000
    184     -10.4750      1.00000
    185     -10.4419      1.00000
    186     -10.2566      1.00000
    187     -10.2200      1.00000
    188     -10.1243      1.00000
    189      -9.9578      1.00000
    190      -9.8702      1.00000
    191      -9.7748      1.00000
    192      -9.7486      1.00000
    193      -9.6649      1.00000
    194      -9.6284      1.00000
    195      -9.5353      1.00000
    196      -9.4748      1.00000
    197      -9.3866      1.00000
    198      -9.3461      1.00000
    199      -9.2438      1.00000
    200      -9.1494      1.00000
    201      -9.0664      1.00000
    202      -8.9691      1.00000
    203      -8.9212      1.00000
    204      -8.8548      1.00000
    205      -8.7944      1.00000
    206      -8.7401      1.00000
    207      -8.7010      1.00000
    208      -8.6638      1.00000
    209      -8.5036      1.00000
    210      -8.4809      1.00000
    211      -8.4169      1.00000
    212      -8.3246      1.00000
    213      -8.3069      1.00000
    214      -8.2660      1.00000
    215      -8.1963      1.00000
    216      -8.1116      1.00000
    217      -8.0444      1.00000
    218      -8.0150      1.00000
    219      -7.9495      1.00000
    220      -7.9030      1.00000
    221      -7.8828      1.00000
    222      -7.8028      1.00000
    223      -7.7137      1.00000
    224      -7.6429      1.00000
    225      -7.6367      1.00000
    226      -7.5516      1.00000
    227      -7.4831      1.00000
    228      -7.4494      1.00000
    229      -7.3328      1.00000
    230      -7.2880      1.00000
    231      -7.2583      1.00000
    232      -7.2128      1.00000
    233      -7.1956      1.00000
    234      -7.1330      1.00000
    235      -7.0649      1.00000
    236      -7.0161      1.00000
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    240      -6.7738      1.00000
    241      -6.7151      1.00000
    242      -6.6664      1.00000
    243      -6.6135      1.00000
    244      -6.5607      1.00000
    245      -6.5097      1.00000
    246      -6.4740      1.00000
    247      -6.4409      1.00000
    248      -6.4200      1.00000
    249      -6.3723      1.00000
    250      -6.3051      1.00000
    251      -6.3019      1.00000
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    255      -6.1323      1.00000
    256      -6.1212      1.00000
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    260      -5.9703      1.00000
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    386      -1.0521      1.00000
    387       3.1017      0.00000
    388       3.4646      0.00000
    389       3.9442      0.00000
    390       4.1396      0.00000
    391       4.3173      0.00000
    392       4.4240      0.00000
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    395       4.8914      0.00000
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    411       6.0738      0.00000
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    413       6.1504      0.00000
    414       6.1968      0.00000
    415       6.2961      0.00000
    416       6.3561      0.00000
    417       6.3755      0.00000
    418       6.4646      0.00000
    419       6.5106      0.00000
    420       6.5577      0.00000
    421       6.5769      0.00000
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    433       7.0384      0.00000
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    447       7.5315      0.00000
    448       7.5581      0.00000
    449       7.5869      0.00000
    450       7.6145      0.00000
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    452       7.6561      0.00000
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    454       7.7159      0.00000
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    475       8.3148      0.00000
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    477       8.3632      0.00000
    478       8.3927      0.00000
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    480       8.4492      0.00000
    481       8.4554      0.00000
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    511       9.4509      0.00000
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    519       9.7610      0.00000
    520       9.7778      0.00000
 Fermi energy:        -0.7497751109

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8497      1.00000
      2    -140.7018      1.00000
      3    -140.1153      1.00000
      4    -138.6680      1.00000
      5    -138.1492      1.00000
      6    -137.8352      1.00000
      7    -136.7278      1.00000
      8    -136.1368      1.00000
      9    -115.5008      1.00000
     10    -107.1480      1.00000
     11    -106.9132      1.00000
     12    -106.5735      1.00000
     13    -106.3220      1.00000
     14    -106.2978      1.00000
     15    -106.2300      1.00000
     16    -106.2181      1.00000
     17    -106.2071      1.00000
     18    -105.8437      1.00000
     19    -105.5361      1.00000
     20    -105.5098      1.00000
     21    -105.0027      1.00000
     22    -104.7336      1.00000
     23    -104.7202      1.00000
     24     -95.0726      1.00000
     25     -95.0542      1.00000
     26     -94.9871      1.00000
     27     -94.9454      1.00000
     28     -94.9169      1.00000
     29     -94.9041      1.00000
     30     -94.3510      1.00000
     31     -94.3356      1.00000
     32     -94.3101      1.00000
     33     -92.9413      1.00000
     34     -92.8792      1.00000
     35     -92.8232      1.00000
     36     -92.4366      1.00000
     37     -92.3331      1.00000
     38     -92.3233      1.00000
     39     -92.1300      1.00000
     40     -92.0140      1.00000
     41     -92.0091      1.00000
     42     -90.9502      1.00000
     43     -90.9437      1.00000
     44     -90.9334      1.00000
     45     -90.3621      1.00000
     46     -90.3514      1.00000
     47     -90.3436      1.00000
     48     -71.5415      1.00000
     49     -71.3515      1.00000
     50     -71.3279      1.00000
     51     -66.9047      1.00000
     52     -66.8723      1.00000
     53     -66.8535      1.00000
     54     -66.6750      1.00000
     55     -66.6334      1.00000
     56     -66.6143      1.00000
     57     -66.3327      1.00000
     58     -66.3028      1.00000
     59     -66.2699      1.00000
     60     -66.1069      1.00000
     61     -66.0550      1.00000
     62     -66.0519      1.00000
     63     -66.0145      1.00000
     64     -66.0042      1.00000
     65     -65.9926      1.00000
     66     -65.9838      1.00000
     67     -65.9771      1.00000
     68     -65.9730      1.00000
     69     -65.9712      1.00000
     70     -65.9646      1.00000
     71     -65.9419      1.00000
     72     -65.9281      1.00000
     73     -65.8933      1.00000
     74     -65.8883      1.00000
     75     -65.6104      1.00000
     76     -65.5864      1.00000
     77     -65.5190      1.00000
     78     -65.3192      1.00000
     79     -65.2712      1.00000
     80     -65.2570      1.00000
     81     -65.2327      1.00000
     82     -65.2242      1.00000
     83     -65.2010      1.00000
     84     -64.7771      1.00000
     85     -64.7380      1.00000
     86     -64.6781      1.00000
     87     -64.4958      1.00000
     88     -64.4937      1.00000
     89     -64.4668      1.00000
     90     -64.4560      1.00000
     91     -64.4238      1.00000
     92     -64.3975      1.00000
     93     -25.9234      1.00000
     94     -25.8926      1.00000
     95     -25.4082      1.00000
     96     -25.0812      1.00000
     97     -24.9490      1.00000
     98     -24.7691      1.00000
     99     -24.7660      1.00000
    100     -24.7604      1.00000
    101     -24.6428      1.00000
    102     -24.5229      1.00000
    103     -24.0103      1.00000
    104     -24.0098      1.00000
    105     -23.7930      1.00000
    106     -23.6882      1.00000
    107     -23.5928      1.00000
    108     -23.4866      1.00000
    109     -23.4506      1.00000
    110     -23.3719      1.00000
    111     -23.1982      1.00000
    112     -23.1129      1.00000
    113     -23.0574      1.00000
    114     -23.0351      1.00000
    115     -22.9500      1.00000
    116     -22.8434      1.00000
    117     -22.8093      1.00000
    118     -22.7916      1.00000
    119     -22.6409      1.00000
    120     -22.6041      1.00000
    121     -22.5216      1.00000
    122     -22.4550      1.00000
    123     -22.4112      1.00000
    124     -22.2946      1.00000
    125     -22.2813      1.00000
    126     -22.1586      1.00000
    127     -22.1123      1.00000
    128     -22.0879      1.00000
    129     -22.0787      1.00000
    130     -22.0325      1.00000
    131     -21.9792      1.00000
    132     -21.9700      1.00000
    133     -21.8961      1.00000
    134     -21.8758      1.00000
    135     -21.7385      1.00000
    136     -21.7141      1.00000
    137     -21.6983      1.00000
    138     -21.6147      1.00000
    139     -21.4825      1.00000
    140     -21.4355      1.00000
    141     -21.3534      1.00000
    142     -21.1683      1.00000
    143     -21.1555      1.00000
    144     -21.0849      1.00000
    145     -21.0353      1.00000
    146     -21.0176      1.00000
    147     -20.9398      1.00000
    148     -20.9319      1.00000
    149     -20.8319      1.00000
    150     -20.7956      1.00000
    151     -20.5203      1.00000
    152     -20.3532      1.00000
    153     -20.3263      1.00000
    154     -20.1384      1.00000
    155     -19.8892      1.00000
    156     -19.8400      1.00000
    157     -19.7443      1.00000
    158     -19.4503      1.00000
    159     -19.2591      1.00000
    160     -19.0802      1.00000
    161     -18.9339      1.00000
    162     -18.6924      1.00000
    163     -18.5526      1.00000
    164     -18.3888      1.00000
    165     -14.4736      1.00000
    166     -14.3690      1.00000
    167     -13.5656      1.00000
    168     -13.2760      1.00000
    169     -12.7796      1.00000
    170     -12.4957      1.00000
    171     -12.3756      1.00000
    172     -12.2726      1.00000
    173     -12.0290      1.00000
    174     -11.9214      1.00000
    175     -11.5961      1.00000
    176     -11.5185      1.00000
    177     -11.4220      1.00000
    178     -11.1809      1.00000
    179     -11.1427      1.00000
    180     -11.0522      1.00000
    181     -10.8002      1.00000
    182     -10.5734      1.00000
    183     -10.5060      1.00000
    184     -10.4586      1.00000
    185     -10.4386      1.00000
    186     -10.2479      1.00000
    187     -10.1949      1.00000
    188     -10.1012      1.00000
    189      -9.9538      1.00000
    190      -9.8466      1.00000
    191      -9.7723      1.00000
    192      -9.7346      1.00000
    193      -9.6606      1.00000
    194      -9.6238      1.00000
    195      -9.5250      1.00000
    196      -9.4710      1.00000
    197      -9.3807      1.00000
    198      -9.3295      1.00000
    199      -9.2150      1.00000
    200      -9.1281      1.00000
    201      -9.0614      1.00000
    202      -8.9662      1.00000
    203      -8.9210      1.00000
    204      -8.8536      1.00000
    205      -8.7935      1.00000
    206      -8.7369      1.00000
    207      -8.6900      1.00000
    208      -8.6591      1.00000
    209      -8.4958      1.00000
    210      -8.4484      1.00000
    211      -8.3797      1.00000
    212      -8.3094      1.00000
    213      -8.2958      1.00000
    214      -8.2638      1.00000
    215      -8.1895      1.00000
    216      -8.0912      1.00000
    217      -8.0429      1.00000
    218      -8.0134      1.00000
    219      -7.9468      1.00000
    220      -7.9026      1.00000
    221      -7.8804      1.00000
    222      -7.7982      1.00000
    223      -7.7093      1.00000
    224      -7.6386      1.00000
    225      -7.5850      1.00000
    226      -7.5287      1.00000
    227      -7.4776      1.00000
    228      -7.4272      1.00000
    229      -7.3292      1.00000
    230      -7.2706      1.00000
    231      -7.2448      1.00000
    232      -7.1973      1.00000
    233      -7.1428      1.00000
    234      -7.1159      1.00000
    235      -7.0614      1.00000
    236      -7.0137      1.00000
    237      -6.9595      1.00000
    238      -6.8976      1.00000
    239      -6.8427      1.00000
    240      -6.7434      1.00000
    241      -6.7085      1.00000
    242      -6.6428      1.00000
    243      -6.5990      1.00000
    244      -6.5513      1.00000
    245      -6.5040      1.00000
    246      -6.4691      1.00000
    247      -6.4373      1.00000
    248      -6.4167      1.00000
    249      -6.3683      1.00000
    250      -6.3041      1.00000
    251      -6.2915      1.00000
    252      -6.2352      1.00000
    253      -6.2208      1.00000
    254      -6.1722      1.00000
    255      -6.1313      1.00000
    256      -6.1081      1.00000
    257      -6.0818      1.00000
    258      -6.0760      1.00000
    259      -6.0290      1.00000
    260      -5.9692      1.00000
    261      -5.9316      1.00000
    262      -5.8757      1.00000
    263      -5.8597      1.00000
    264      -5.8356      1.00000
    265      -5.7744      1.00000
    266      -5.7395      1.00000
    267      -5.6992      1.00000
    268      -5.6705      1.00000
    269      -5.6543      1.00000
    270      -5.6367      1.00000
    271      -5.6233      1.00000
    272      -5.5792      1.00000
    273      -5.5372      1.00000
    274      -5.5222      1.00000
    275      -5.5080      1.00000
    276      -5.4910      1.00000
    277      -5.4816      1.00000
    278      -5.4511      1.00000
    279      -5.4029      1.00000
    280      -5.3776      1.00000
    281      -5.3540      1.00000
    282      -5.3266      1.00000
    283      -5.3119      1.00000
    284      -5.2743      1.00000
    285      -5.2551      1.00000
    286      -5.2178      1.00000
    287      -5.1912      1.00000
    288      -5.1624      1.00000
    289      -5.1303      1.00000
    290      -5.1153      1.00000
    291      -5.0882      1.00000
    292      -5.0371      1.00000
    293      -5.0013      1.00000
    294      -4.9664      1.00000
    295      -4.9473      1.00000
    296      -4.9213      1.00000
    297      -4.9117      1.00000
    298      -4.8848      1.00000
    299      -4.8653      1.00000
    300      -4.8447      1.00000
    301      -4.8069      1.00000
    302      -4.7900      1.00000
    303      -4.7469      1.00000
    304      -4.7319      1.00000
    305      -4.7005      1.00000
    306      -4.6392      1.00000
    307      -4.5930      1.00000
    308      -4.5735      1.00000
    309      -4.5604      1.00000
    310      -4.4892      1.00000
    311      -4.4843      1.00000
    312      -4.4365      1.00000
    313      -4.3877      1.00000
    314      -4.3804      1.00000
    315      -4.3420      1.00000
    316      -4.3306      1.00000
    317      -4.2910      1.00000
    318      -4.2609      1.00000
    319      -4.2378      1.00000
    320      -4.2121      1.00000
    321      -4.1836      1.00000
    322      -4.1554      1.00000
    323      -4.1415      1.00000
    324      -4.1254      1.00000
    325      -4.1011      1.00000
    326      -4.0988      1.00000
    327      -4.0923      1.00000
    328      -4.0600      1.00000
    329      -3.9991      1.00000
    330      -3.9807      1.00000
    331      -3.9501      1.00000
    332      -3.8766      1.00000
    333      -3.8417      1.00000
    334      -3.8164      1.00000
    335      -3.7896      1.00000
    336      -3.7546      1.00000
    337      -3.7353      1.00000
    338      -3.7226      1.00000
    339      -3.6777      1.00000
    340      -3.6556      1.00000
    341      -3.6463      1.00000
    342      -3.6153      1.00000
    343      -3.5773      1.00000
    344      -3.5289      1.00000
    345      -3.4954      1.00000
    346      -3.4644      1.00000
    347      -3.4228      1.00000
    348      -3.3565      1.00000
    349      -3.3230      1.00000
    350      -3.2940      1.00000
    351      -3.2618      1.00000
    352      -3.1190      1.00000
    353      -3.0998      1.00000
    354      -3.0885      1.00000
    355      -3.0518      1.00000
    356      -2.9841      1.00000
    357      -2.9459      1.00000
    358      -2.9407      1.00000
    359      -2.9022      1.00000
    360      -2.8817      1.00000
    361      -2.8376      1.00000
    362      -2.8226      1.00000
    363      -2.8007      1.00000
    364      -2.7592      1.00000
    365      -2.7261      1.00000
    366      -2.6490      1.00000
    367      -2.6381      1.00000
    368      -2.5865      1.00000
    369      -2.4837      1.00000
    370      -2.4577      1.00000
    371      -2.3815      1.00000
    372      -2.2455      1.00000
    373      -2.1709      1.00000
    374      -2.0154      1.00000
    375      -1.9143      1.00000
    376      -1.8710      1.00000
    377      -1.8055      1.00000
    378      -1.7317      1.00000
    379      -1.7093      1.00000
    380      -1.6126      1.00000
    381      -1.4612      1.00000
    382      -1.4094      1.00000
    383      -1.3948      1.00000
    384      -1.1942      1.00000
    385      -1.0521      1.00000
    386       0.3078      0.00000
    387       3.2153      0.00000
    388       3.6941      0.00000
    389       4.1250      0.00000
    390       4.3116      0.00000
    391       4.5477      0.00000
    392       4.6979      0.00000
    393       4.7697      0.00000
    394       4.8418      0.00000
    395       4.9338      0.00000
    396       5.0982      0.00000
    397       5.2566      0.00000
    398       5.3057      0.00000
    399       5.3447      0.00000
    400       5.4096      0.00000
    401       5.4888      0.00000
    402       5.5229      0.00000
    403       5.6174      0.00000
    404       5.6894      0.00000
    405       5.7641      0.00000
    406       5.8254      0.00000
    407       5.9293      0.00000
    408       5.9427      0.00000
    409       6.0100      0.00000
    410       6.0515      0.00000
    411       6.1124      0.00000
    412       6.1293      0.00000
    413       6.1726      0.00000
    414       6.2382      0.00000
    415       6.3154      0.00000
    416       6.3664      0.00000
    417       6.3926      0.00000
    418       6.4805      0.00000
    419       6.5241      0.00000
    420       6.5771      0.00000
    421       6.5981      0.00000
    422       6.6353      0.00000
    423       6.6948      0.00000
    424       6.6981      0.00000
    425       6.7145      0.00000
    426       6.7409      0.00000
    427       6.8180      0.00000
    428       6.8872      0.00000
    429       6.9216      0.00000
    430       6.9435      0.00000
    431       6.9596      0.00000
    432       6.9939      0.00000
    433       7.0451      0.00000
    434       7.0956      0.00000
    435       7.1135      0.00000
    436       7.1261      0.00000
    437       7.1848      0.00000
    438       7.2031      0.00000
    439       7.2528      0.00000
    440       7.2952      0.00000
    441       7.3418      0.00000
    442       7.3780      0.00000
    443       7.4012      0.00000
    444       7.4578      0.00000
    445       7.4996      0.00000
    446       7.5226      0.00000
    447       7.5415      0.00000
    448       7.5636      0.00000
    449       7.5933      0.00000
    450       7.6266      0.00000
    451       7.6508      0.00000
    452       7.6725      0.00000
    453       7.6981      0.00000
    454       7.7300      0.00000
    455       7.7618      0.00000
    456       7.7783      0.00000
    457       7.8086      0.00000
    458       7.8285      0.00000
    459       7.8469      0.00000
    460       7.8684      0.00000
    461       7.8975      0.00000
    462       7.9293      0.00000
    463       7.9555      0.00000
    464       7.9888      0.00000
    465       8.0278      0.00000
    466       8.0519      0.00000
    467       8.1110      0.00000
    468       8.1340      0.00000
    469       8.1440      0.00000
    470       8.1663      0.00000
    471       8.1750      0.00000
    472       8.2205      0.00000
    473       8.2675      0.00000
    474       8.2896      0.00000
    475       8.3219      0.00000
    476       8.3484      0.00000
    477       8.3723      0.00000
    478       8.4011      0.00000
    479       8.4297      0.00000
    480       8.4660      0.00000
    481       8.4751      0.00000
    482       8.4845      0.00000
    483       8.5324      0.00000
    484       8.5416      0.00000
    485       8.5669      0.00000
    486       8.6113      0.00000
    487       8.6905      0.00000
    488       8.7247      0.00000
    489       8.7498      0.00000
    490       8.7742      0.00000
    491       8.7872      0.00000
    492       8.8342      0.00000
    493       8.8764      0.00000
    494       8.9052      0.00000
    495       8.9317      0.00000
    496       8.9501      0.00000
    497       8.9950      0.00000
    498       9.0358      0.00000
    499       9.0699      0.00000
    500       9.0933      0.00000
    501       9.0995      0.00000
    502       9.1727      0.00000
    503       9.2136      0.00000
    504       9.2526      0.00000
    505       9.2600      0.00000
    506       9.3023      0.00000
    507       9.3450      0.00000
    508       9.3671      0.00000
    509       9.4183      0.00000
    510       9.4493      0.00000
    511       9.4638      0.00000
    512       9.5025      0.00000
    513       9.5717      0.00000
    514       9.5983      0.00000
    515       9.6320      0.00000
    516       9.6563      0.00000
    517       9.6938      0.00000
    518       9.7048      0.00000
    519       9.7661      0.00000
    520       9.8161      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.892  16.354 -16.494   0.151  -0.019  -0.021   0.133  -0.017
 16.354   3.732  -6.557  -0.021   0.003   0.002  -0.019   0.004
-16.494  -6.557  15.571   0.030  -0.010  -0.013   0.013  -0.003
  0.151  -0.021   0.030 -74.262  -0.011  -0.009 -64.719  -0.005
 -0.019   0.003  -0.010  -0.011 -74.270  -0.002  -0.005 -64.746
 -0.021   0.002  -0.013  -0.009  -0.002 -74.249  -0.002  -0.001
  0.133  -0.019   0.013 -64.719  -0.005  -0.002 -56.456  -0.000
 -0.017   0.004  -0.003  -0.005 -64.746  -0.001  -0.000 -56.495
 -0.019   0.003  -0.005  -0.002  -0.001 -64.728   0.003   0.001
  0.082  -0.015  -0.002   7.841  -0.049  -0.056   4.358  -0.053
 -0.017   0.003   0.019  -0.049   8.024  -0.015  -0.053   4.560
 -0.012   0.007   0.015  -0.056  -0.015   8.026  -0.062  -0.017
 -0.003   0.027  -0.017  -0.019  -0.004   0.119  -0.017  -0.004
 -0.007   0.023  -0.015  -0.019   0.118  -0.004  -0.017   0.103
 -0.015  -0.025   0.019  -0.071  -0.014   0.007  -0.062  -0.011
 -0.001   0.007  -0.002  -0.004  -0.009  -0.011  -0.004  -0.007
 -0.004  -0.044   0.036  -0.122   0.004  -0.003  -0.106   0.004
  0.061  -0.011  -0.106   0.007  -0.002  -0.088   0.008  -0.001
  0.055  -0.010  -0.090   0.009  -0.088  -0.002   0.010  -0.079
 -0.046   0.011   0.107   0.049   0.014  -0.004   0.044   0.014
  0.018  -0.002  -0.033  -0.002   0.008   0.011  -0.001   0.008
 -0.091   0.020   0.168   0.085   0.001   0.008   0.076   0.000
 -0.104  -0.042   0.045  -0.002   0.006   0.048   0.002   0.006
 -0.091  -0.035   0.037  -0.005   0.049   0.006  -0.002   0.039
  0.095   0.042  -0.048  -0.023  -0.018   0.005  -0.018  -0.016
 -0.030  -0.013   0.013   0.006  -0.012  -0.014   0.006  -0.010
  0.166   0.066  -0.075  -0.040  -0.005  -0.018  -0.032  -0.005
 -0.003   0.001   0.008  -0.036  -0.003   0.012  -0.026  -0.002
 -0.005  -0.001   0.012   0.008   0.012   0.011   0.006   0.008
 -0.002   0.000   0.007  -0.032   0.010  -0.006  -0.022   0.006
  0.003   0.001  -0.006  -0.014  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.002  -0.006   0.003  -0.009  -0.004   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.001  -0.012  -0.015
  0.006   0.001  -0.014  -0.026  -0.003  -0.028  -0.018  -0.002
  0.004   0.000  -0.007   0.052   0.007  -0.001   0.058   0.007
  0.009   0.006  -0.001  -0.013  -0.010  -0.007  -0.014  -0.015
  0.004   0.001  -0.005   0.048   0.001   0.009   0.052  -0.006
 -0.005  -0.004   0.000   0.021   0.023   0.006   0.022   0.029
 -0.002  -0.002  -0.001   0.009  -0.001   0.012   0.010  -0.003
 -0.007  -0.005  -0.000   0.025   0.019   0.004   0.027   0.026
 -0.012  -0.008  -0.001   0.039   0.007   0.026   0.042   0.006
 pseudopotential strength for first ion, spin component:           2
-79.892  16.353 -16.493   0.151  -0.019  -0.019   0.132  -0.017
 16.353   3.733  -6.556  -0.021   0.003   0.001  -0.019   0.004
-16.493  -6.556  15.577   0.029  -0.010  -0.012   0.012  -0.003
  0.151  -0.021   0.029 -74.260  -0.010  -0.010 -64.717  -0.003
 -0.019   0.003  -0.010  -0.010 -74.269  -0.003  -0.003 -64.746
 -0.019   0.001  -0.012  -0.010  -0.003 -74.245  -0.003  -0.001
  0.132  -0.019   0.012 -64.717  -0.003  -0.003 -56.455   0.001
 -0.017   0.004  -0.003  -0.003 -64.746  -0.001   0.001 -56.495
 -0.017   0.002  -0.004  -0.003  -0.001 -64.724   0.002   0.001
  0.081  -0.015  -0.004   7.845  -0.048  -0.060   4.361  -0.052
 -0.017   0.003   0.019  -0.048   8.024  -0.017  -0.052   4.561
 -0.009   0.007   0.014  -0.060  -0.017   8.026  -0.065  -0.018
 -0.005   0.029  -0.021  -0.017  -0.003   0.119  -0.015  -0.003
 -0.005   0.023  -0.015  -0.019   0.118  -0.003  -0.017   0.103
 -0.017  -0.025   0.019  -0.071  -0.014   0.006  -0.062  -0.011
 -0.002   0.008  -0.004  -0.003  -0.008  -0.011  -0.003  -0.006
 -0.003  -0.044   0.034  -0.121   0.004  -0.003  -0.106   0.004
  0.064  -0.012  -0.107   0.003  -0.003  -0.089   0.005  -0.002
  0.053  -0.010  -0.090   0.009  -0.088  -0.003   0.010  -0.079
 -0.045   0.010   0.108   0.049   0.014  -0.003   0.044   0.014
  0.020  -0.003  -0.034  -0.003   0.007   0.010  -0.002   0.007
 -0.091   0.019   0.167   0.083   0.001   0.008   0.075  -0.000
 -0.109  -0.043   0.045   0.002   0.006   0.049   0.005   0.007
 -0.089  -0.035   0.037  -0.005   0.049   0.006  -0.002   0.039
  0.094   0.042  -0.048  -0.022  -0.017   0.003  -0.017  -0.016
 -0.032  -0.014   0.013   0.006  -0.010  -0.014   0.007  -0.009
  0.165   0.065  -0.074  -0.039  -0.004  -0.018  -0.031  -0.005
 -0.003   0.001   0.009  -0.034  -0.002   0.013  -0.024  -0.001
 -0.005  -0.001   0.012   0.008   0.013   0.012   0.006   0.009
 -0.002   0.001   0.007  -0.032   0.010  -0.007  -0.022   0.006
  0.003   0.001  -0.006  -0.014  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.003  -0.007   0.003  -0.009  -0.005   0.002
  0.004   0.001  -0.007  -0.016  -0.021   0.002  -0.011  -0.014
  0.006   0.001  -0.015  -0.026  -0.003  -0.029  -0.018  -0.002
  0.004   0.001  -0.008   0.044   0.005  -0.004   0.051   0.004
  0.009   0.006  -0.001  -0.014  -0.010  -0.011  -0.015  -0.015
  0.004   0.001  -0.006   0.048   0.000   0.010   0.052  -0.006
 -0.005  -0.003  -0.000   0.021   0.024   0.007   0.023   0.030
 -0.002  -0.002  -0.001   0.010   0.000   0.013   0.011  -0.002
 -0.007  -0.005  -0.001   0.022   0.018   0.003   0.025   0.026
 -0.012  -0.009  -0.000   0.038   0.007   0.030   0.041   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.001   0.004   0.002   0.000   0.000  -0.003  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.001   1.007   0.003  -0.309   0.114   0.076   0.330  -0.124  -0.085  -0.008   0.003   0.002  -0.231  -0.189   0.233  -0.066
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.309  -0.001   4.214   0.432   0.514  -2.393  -0.464  -0.552   0.057   0.010   0.012  -0.121  -0.080  -0.003  -0.067
  0.000   0.114   0.000   0.432   2.344   0.147  -0.464  -0.384  -0.159   0.010   0.011   0.003  -0.034   0.042   0.038   0.026
  0.000   0.076   0.001   0.514   0.147   2.455  -0.552  -0.159  -0.505   0.012   0.003   0.014   0.073  -0.029  -0.011   0.039
 -0.003   0.330   0.001  -2.393  -0.464  -0.552   2.587   0.498   0.591  -0.061  -0.011  -0.014   0.131   0.086   0.004   0.073
 -0.000  -0.124  -0.000  -0.464  -0.384  -0.159   0.498   0.432   0.172  -0.011  -0.011  -0.004   0.037  -0.046  -0.042  -0.028
 -0.000  -0.085  -0.001  -0.552  -0.159  -0.505   0.591   0.172   0.563  -0.014  -0.004  -0.014  -0.080   0.031   0.012  -0.043
  0.000  -0.008  -0.000   0.057   0.010   0.012  -0.061  -0.011  -0.014   0.001   0.000   0.000  -0.004  -0.003  -0.001  -0.002
  0.000   0.003   0.000   0.010   0.011   0.003  -0.011  -0.011  -0.004   0.000   0.000   0.000  -0.001   0.002   0.001   0.001
  0.000   0.002   0.000   0.012   0.003   0.014  -0.014  -0.004  -0.014   0.000   0.000   0.000   0.003  -0.001  -0.001   0.001
 -0.001  -0.231   0.001  -0.121  -0.034   0.073   0.131   0.037  -0.080  -0.004  -0.001   0.003   1.981  -0.034   0.044  -0.012
 -0.001  -0.189   0.001  -0.080   0.042  -0.029   0.086  -0.046   0.031  -0.003   0.002  -0.001  -0.034   1.996   0.040  -0.005
  0.001   0.233  -0.001  -0.003   0.038  -0.011   0.004  -0.042   0.012  -0.001   0.001  -0.001   0.044   0.040   1.967   0.014
 -0.000  -0.066   0.000  -0.067   0.026   0.039   0.073  -0.028  -0.043  -0.002   0.001   0.001  -0.012  -0.005   0.014   2.002
  0.002   0.365  -0.002  -0.045   0.019   0.046   0.051  -0.021  -0.050  -0.003   0.001   0.002   0.064   0.056  -0.074   0.015
 -0.001   0.061   0.000   0.031   0.017  -0.002  -0.034  -0.018   0.003   0.001   0.000  -0.000  -0.017   0.008  -0.010   0.001
 -0.001   0.050   0.000   0.021   0.002   0.017  -0.023  -0.002  -0.018   0.001  -0.000   0.000   0.008  -0.019  -0.011  -0.002
  0.001  -0.063  -0.000   0.044   0.001  -0.004  -0.048  -0.002   0.004   0.001   0.000  -0.000  -0.010  -0.011  -0.006  -0.003
 -0.000   0.019   0.000   0.021   0.012   0.011  -0.023  -0.013  -0.012   0.001   0.000   0.000   0.001  -0.002  -0.003  -0.012
  0.001  -0.103  -0.001   0.087   0.001   0.001  -0.095  -0.001  -0.002   0.002   0.000   0.000  -0.016  -0.014   0.018  -0.002
 -0.000   0.008   0.000   0.004   0.002   0.000  -0.004  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.001   0.000
 -0.000   0.007   0.000   0.003   0.001   0.002  -0.003  -0.000  -0.003   0.000   0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.009  -0.000   0.006   0.000  -0.001  -0.007  -0.000   0.001   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
 -0.000   0.003   0.000   0.003   0.002   0.002  -0.003  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.014  -0.000   0.012   0.000   0.000  -0.013  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002  -0.000
  0.000  -0.028  -0.000   0.097   0.012  -0.001  -0.093  -0.012  -0.005   0.002   0.000   0.000  -0.011  -0.005   0.006  -0.002
  0.001  -0.007  -0.000  -0.034  -0.023  -0.023   0.035   0.019   0.020  -0.001  -0.000  -0.000  -0.005  -0.003   0.002  -0.004
  0.000  -0.020  -0.000   0.083  -0.004   0.018  -0.080  -0.001  -0.017   0.002  -0.000   0.000  -0.003  -0.006   0.001  -0.000
 -0.000   0.001   0.000   0.049   0.030   0.015  -0.049  -0.025  -0.015   0.001   0.001   0.000   0.000   0.003  -0.005   0.003
 -0.000  -0.002   0.000   0.018  -0.003   0.013  -0.017   0.001  -0.011   0.000  -0.000   0.000   0.002   0.001  -0.004  -0.005
 -0.001  -0.004  -0.000   0.053   0.033   0.008  -0.052  -0.027  -0.009   0.001   0.001   0.000  -0.000   0.004  -0.000  -0.008
 -0.001  -0.003   0.000   0.080   0.015   0.051  -0.078  -0.016  -0.043   0.002   0.000   0.001   0.006  -0.000   0.002  -0.002
  0.000  -0.001  -0.000   0.009   0.001  -0.002  -0.006  -0.001  -0.001   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003  -0.003  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.000  -0.001  -0.000   0.008  -0.002   0.002  -0.005  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001   0.002   0.000
 -0.000   0.000   0.000   0.004   0.004   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.000
 -0.000  -0.000  -0.000   0.002  -0.001   0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000  -0.001
 -0.000   0.000   0.000   0.007   0.001   0.006  -0.005  -0.001  -0.002   0.000   0.000   0.000  -0.002  -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   0.009  -0.000   0.010   0.002   0.002  -0.011  -0.002  -0.003   0.000   0.000   0.000   0.008  -0.000  -0.001   0.004
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.010  -0.000   0.015   0.003   0.002  -0.016  -0.003  -0.002   0.000   0.000   0.000   0.009   0.000  -0.001   0.004
  0.000   0.002  -0.000   0.003   0.000  -0.000  -0.003  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
  0.000   0.002  -0.000   0.002  -0.000  -0.001  -0.003  -0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.000  -0.011   0.000  -0.016  -0.003  -0.003   0.017   0.003   0.003  -0.000  -0.000  -0.000  -0.010  -0.000   0.001  -0.004
 -0.000  -0.002   0.000  -0.003  -0.000  -0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.002
 -0.000  -0.003   0.000  -0.002  -0.000   0.000   0.003   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   0.008  -0.000   0.009   0.001   0.001  -0.010  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.001   0.002
 -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.004  -0.000   0.004   0.001   0.000  -0.004  -0.002  -0.000   0.000   0.000   0.000   0.002   0.000  -0.000   0.001
  0.000   0.004  -0.000   0.003   0.001   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000   0.001   0.001  -0.001   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  -0.001   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   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      0.0043: real time      0.0043
    FORNL :  cpu time      0.2543: real time      0.2551
    STRESS:  cpu time      2.5592: real time      2.5657
    FORCOR:  cpu time      0.4593: real time      0.4607
    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  1005.81614  1005.81614  1005.81614
  Ewald    1458.45912 -1490.79604 -5841.21072  -972.25393   651.11241 -1806.06005
  Hartree 24249.89334 21597.46645 17957.33883  -976.33031   526.31437 -1841.16400
  E(xc)   -4578.92828 -4578.91492 -4577.63298    -0.12582     0.15986    -0.32025
  Local  -41111.49349-35493.94102-27521.92309  1954.22711 -1170.68668  3651.07569
  n-local   452.66654   437.43229   421.88791     2.67240    -2.18438     2.42420
  augment  3757.06158  3750.06453  3759.27973    -1.90430    -1.73336    -1.29745
  Kinetic 14768.02190 14772.03711 14798.11559    -7.03507    -2.48592    -4.02381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.49685    -0.83546     1.67142    -0.74992     0.49631     0.63433
  in kB       1.05379    -0.58817     1.17669    -0.52795     0.34940     0.44657
  external pressure =        0.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2275.80
      direct lattice vectors                 reciprocal lattice vectors
    13.950814029  0.120403462  0.149938190     0.071326615  0.041813334 -0.000659022
    -6.867807379 11.713739095 -0.101613751    -0.000736269  0.084940728  0.000296044
     0.155565684 -0.046951211 13.858085807    -0.000777120  0.000170423  0.072169339

  length of vectors
    13.952139281 13.578983288 13.859038471     0.082681771  0.084944435  0.072173724


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.455E+03 0.112E+03 -.964E+03   0.457E+03 -.101E+03 0.963E+03   -.156E+01 -.107E+02 0.680E+00
   0.244E+03 -.484E+02 0.286E+03   -.242E+03 0.531E+02 -.279E+03   -.219E+01 -.479E+01 -.647E+01
   -.148E+02 -.284E+03 -.244E+03   0.159E+02 0.293E+03 0.252E+03   -.111E+01 -.884E+01 -.742E+01
   -.980E+02 -.206E+03 0.193E+03   0.101E+03 0.211E+03 -.192E+03   -.306E+01 -.450E+01 -.111E+01
   0.883E+03 0.604E+03 0.607E+02   -.889E+03 -.611E+03 -.673E+02   0.650E+01 0.746E+01 0.644E+01
   -.537E+02 -.262E+03 -.289E+03   0.512E+02 0.262E+03 0.290E+03   0.252E+01 -.192E+00 -.800E+00
   0.352E+03 0.900E+02 -.212E+03   -.343E+03 -.977E+02 0.209E+03   -.964E+01 0.772E+01 0.269E+01
   -.166E+02 0.302E+03 0.321E+03   0.751E+01 -.295E+03 -.313E+03   0.910E+01 -.657E+01 -.790E+01
   -.240E+02 0.358E+03 0.245E+03   0.247E+02 -.357E+03 -.243E+03   -.541E+00 -.657E+00 -.221E+01
   -.198E+03 -.149E+03 0.141E+03   0.197E+03 0.141E+03 -.142E+03   0.307E+00 0.782E+01 0.139E+01
   0.433E+02 0.275E+03 0.231E+03   -.334E+02 -.278E+03 -.226E+03   -.986E+01 0.350E+01 -.438E+01
   -.266E+03 0.434E+02 -.283E+03   0.265E+03 -.480E+02 0.276E+03   0.160E+01 0.456E+01 0.711E+01
   0.157E+01 -.273E+03 -.147E+03   -.550E+01 0.270E+03 0.151E+03   0.390E+01 0.279E+01 -.348E+01
   -.428E+02 0.267E+03 0.237E+03   0.375E+02 -.262E+03 -.235E+03   0.540E+01 -.440E+01 -.165E+01
   -.224E+03 -.239E+03 0.200E+03   0.222E+03 0.235E+03 -.203E+03   0.221E+01 0.447E+01 0.316E+01
   -.351E+02 0.263E+03 0.369E+03   0.386E+02 -.267E+03 -.369E+03   -.357E+01 0.456E+01 0.172E+00
   -.181E+03 0.275E+02 -.223E+03   0.180E+03 -.290E+02 0.228E+03   0.923E+00 0.153E+01 -.470E+01
   -.339E+03 0.119E+03 -.230E+03   0.341E+03 -.122E+03 0.222E+03   -.145E+01 0.271E+01 0.801E+01
   0.231E+03 -.189E+02 0.211E+03   -.232E+03 0.209E+02 -.202E+03   0.999E+00 -.196E+01 -.887E+01
   0.255E+03 -.101E+03 0.957E+02   -.253E+03 0.105E+03 -.103E+03   -.163E+01 -.436E+01 0.696E+01
   -.291E+02 -.290E+03 -.236E+03   0.178E+02 0.289E+03 0.237E+03   0.113E+02 0.101E+01 -.103E+01
   0.158E+03 0.194E+03 -.179E+03   -.161E+03 -.186E+03 0.181E+03   0.311E+01 -.769E+01 -.256E+01
   -.313E+02 -.270E+03 -.233E+03   0.346E+02 0.272E+03 0.227E+03   -.320E+01 -.215E+01 0.548E+01
   0.116E+03 0.233E+02 -.729E+02   -.116E+03 -.180E+02 0.722E+02   0.416E+00 -.553E+01 0.648E+00
   0.509E+02 0.151E+03 -.332E+02   -.479E+02 -.157E+03 0.305E+02   -.304E+01 0.538E+01 0.335E+01
   -.661E+02 -.188E+03 -.566E+02   0.693E+02 0.183E+03 0.570E+02   -.336E+01 0.459E+01 -.395E+00
   0.639E+02 -.739E+02 0.110E+03   -.648E+02 0.742E+02 -.108E+03   0.106E+01 -.219E+00 -.199E+01
   0.717E+02 -.116E+03 0.135E+03   -.712E+02 0.117E+03 -.140E+03   -.658E+00 -.981E+00 0.568E+01
   -.616E+02 0.600E+02 -.118E+03   0.634E+02 -.583E+02 0.123E+03   -.228E+01 -.189E+01 -.585E+01
   -.112E+03 0.925E+02 -.109E+03   0.111E+03 -.914E+02 0.106E+03   0.380E+00 -.113E+01 0.249E+01
   -.660E+02 0.103E+03 -.103E+03   0.659E+02 -.104E+03 0.101E+03   -.181E+00 0.101E+01 0.208E+01
   0.958E+02 0.721E+02 0.808E+02   -.101E+03 -.721E+02 -.775E+02   0.507E+01 0.111E+00 -.375E+01
   -.108E+03 -.470E+02 0.904E+02   0.104E+03 0.509E+02 -.885E+02   0.334E+01 -.398E+01 -.205E+01
   -.121E+03 -.379E+02 0.822E+02   0.126E+03 0.358E+02 -.813E+02   -.534E+01 0.226E+01 -.901E+00
   -.114E+03 -.538E+02 0.950E+02   0.114E+03 0.551E+02 -.955E+02   -.544E+00 -.123E+01 0.393E+00
   0.740E+02 -.683E+02 0.111E+03   -.737E+02 0.625E+02 -.115E+03   -.276E-02 0.587E+01 0.499E+01
   0.957E+02 0.699E+02 -.542E+02   -.944E+02 -.706E+02 0.585E+02   -.117E+01 0.535E+00 -.451E+01
   -.962E+02 0.216E+03 -.164E+03   0.131E+03 -.219E+03 0.168E+03   -.352E+02 0.286E+01 -.396E+01
   -.188E+03 0.220E+03 -.850E+02   0.203E+03 -.236E+03 0.794E+02   -.155E+02 0.163E+02 0.568E+01
   0.802E+02 -.157E+03 -.296E+03   -.622E+02 0.167E+03 0.320E+03   -.181E+02 -.985E+01 -.248E+02
   -.123E+03 -.150E+03 0.338E+03   0.148E+03 0.146E+03 -.359E+03   -.251E+02 0.390E+01 0.214E+02
   0.187E+03 0.472E+02 0.324E+03   -.183E+03 -.374E+02 -.352E+03   -.452E+01 -.973E+01 0.280E+02
   -.526E+02 -.418E+02 -.278E+03   0.756E+02 0.563E+02 0.303E+03   -.233E+02 -.145E+02 -.248E+02
   -.962E+02 -.111E+03 0.274E+03   0.126E+03 0.934E+02 -.286E+03   -.301E+02 0.180E+02 0.119E+02
   -.887E+02 -.230E+03 -.231E+03   0.101E+03 0.248E+03 0.237E+03   -.124E+02 -.179E+02 -.565E+01
   0.184E+03 -.203E+03 0.119E+03   -.202E+03 0.219E+03 -.117E+03   0.177E+02 -.162E+02 -.220E+01
   0.170E+03 -.220E+03 0.153E+03   -.185E+03 0.240E+03 -.152E+03   0.149E+02 -.203E+02 -.124E+01
   -.175E+03 -.227E+03 -.400E+03   0.173E+03 0.214E+03 0.435E+03   0.191E+01 0.132E+02 -.351E+02
   -.813E+02 -.154E+03 0.356E+03   0.102E+03 0.141E+03 -.378E+03   -.208E+02 0.124E+02 0.219E+02
   0.888E+02 0.108E+03 -.330E+03   -.110E+03 -.935E+02 0.353E+03   0.215E+02 -.148E+02 -.232E+02
   -.646E+02 0.151E+03 0.259E+03   0.392E+02 -.164E+03 -.276E+03   0.256E+02 0.129E+02 0.165E+02
   0.412E+02 0.130E+03 -.355E+03   -.614E+02 -.122E+03 0.381E+03   0.202E+02 -.855E+01 -.260E+02
   -.166E+03 0.159E+03 0.314E+03   0.161E+03 -.173E+03 -.337E+03   0.506E+01 0.137E+02 0.233E+02
   0.988E+02 0.140E+03 -.315E+03   -.117E+03 -.130E+03 0.339E+03   0.183E+02 -.108E+02 -.236E+02
   -.503E+02 0.147E+03 0.320E+03   0.301E+02 -.161E+03 -.345E+03   0.202E+02 0.132E+02 0.245E+02
   -.991E+01 -.253E+03 -.278E+02   -.807E+00 0.263E+03 0.329E+02   0.107E+02 -.933E+01 -.517E+01
   -.859E+02 -.164E+03 -.171E+03   0.836E+02 0.169E+03 0.183E+03   0.232E+01 -.440E+01 -.117E+02
   0.400E+03 -.731E+02 0.184E+03   -.430E+03 0.610E+02 -.191E+03   0.301E+02 0.122E+02 0.717E+01
   -.112E+03 0.366E+03 -.214E+02   0.135E+03 -.383E+03 0.343E+02   -.232E+02 0.171E+02 -.129E+02
   -.337E+03 -.389E+03 0.561E+02   0.345E+03 0.423E+03 -.545E+02   -.832E+01 -.339E+02 -.163E+01
   0.306E+03 0.158E+03 0.176E+03   -.330E+03 -.189E+03 -.179E+03   0.242E+02 0.316E+02 0.224E+01
   -.179E+03 0.234E+03 0.108E+03   0.217E+03 -.240E+03 -.111E+03   -.377E+02 0.553E+01 0.368E+01
   0.424E+03 -.210E+02 -.192E+03   -.445E+03 0.201E+02 0.207E+03   0.205E+02 0.998E+00 -.143E+02
   -.594E+02 0.421E+03 -.761E+02   0.800E+02 -.440E+03 0.975E+02   -.205E+02 0.191E+02 -.215E+02
   0.173E+01 -.358E+03 0.122E+03   -.200E+02 0.374E+03 -.146E+03   0.183E+02 -.160E+02 0.240E+02
   -.363E+03 0.683E+02 -.286E+02   0.389E+03 -.536E+02 0.164E+02   -.265E+02 -.148E+02 0.122E+02
   0.140E+03 -.395E+03 0.412E+02   -.171E+03 0.412E+03 -.526E+02   0.301E+02 -.171E+02 0.114E+02
   0.738E+02 -.332E+03 0.796E+02   -.100E+03 0.346E+03 -.100E+03   0.263E+02 -.137E+02 0.203E+02
   -.299E+03 -.103E+03 -.215E+03   0.316E+03 0.135E+03 0.224E+03   -.173E+02 -.319E+02 -.961E+01
   -.386E+03 0.348E+02 -.337E+02   0.413E+03 -.157E+02 0.230E+02   -.270E+02 -.192E+02 0.107E+02
   0.305E+03 0.103E+03 -.139E+03   -.293E+03 -.116E+03 0.147E+03   -.122E+02 0.133E+02 -.815E+01
   0.549E+02 0.209E+03 0.110E+03   -.534E+02 -.214E+03 -.119E+03   -.146E+01 0.474E+01 0.831E+01
   0.270E+02 0.170E+03 0.150E+03   -.459E+02 -.160E+03 -.148E+03   0.188E+02 -.109E+02 -.200E+01
   -.803E+02 -.237E+03 -.416E+03   0.898E+02 0.245E+03 0.439E+03   -.954E+01 -.840E+01 -.224E+02
   -.838E+02 -.281E+03 -.406E+03   0.863E+02 0.294E+03 0.425E+03   -.250E+01 -.125E+02 -.195E+02
   0.169E+03 0.138E+03 -.318E+03   -.195E+03 -.121E+03 0.341E+03   0.264E+02 -.175E+02 -.227E+02
   0.235E+02 0.125E+03 0.328E+03   -.475E+02 -.129E+03 -.354E+03   0.241E+02 0.392E+01 0.253E+02
   0.156E+02 -.204E+03 0.394E+03   -.125E+02 0.200E+03 -.425E+03   -.305E+01 0.463E+01 0.311E+02
   0.144E+03 0.392E+03 -.244E+03   -.150E+03 -.391E+03 0.270E+03   0.631E+01 -.119E+01 -.259E+02
   0.638E+02 0.323E+03 0.365E+03   -.674E+02 -.337E+03 -.383E+03   0.352E+01 0.138E+02 0.177E+02
   0.279E+03 0.274E+01 -.289E+03   -.287E+03 -.265E+02 0.314E+03   0.783E+01 0.240E+02 -.253E+02
   -.128E+03 -.110E+03 0.333E+03   0.148E+03 0.877E+02 -.356E+03   -.200E+02 0.226E+02 0.235E+02
   -.195E+03 -.173E+03 0.372E+03   0.218E+03 0.165E+03 -.401E+03   -.231E+02 0.763E+01 0.299E+02
   -.970E+01 -.416E+03 -.244E+03   0.338E+02 0.444E+03 0.257E+03   -.242E+02 -.278E+02 -.132E+02
   0.707E+02 0.294E+03 0.482E+03   -.761E+02 -.308E+03 -.506E+03   0.540E+01 0.140E+02 0.245E+02
   0.211E+03 -.739E+01 0.269E+03   -.209E+03 0.318E+02 -.281E+03   -.223E+01 -.247E+02 0.113E+02
   -.163E+03 0.244E+02 -.373E+03   0.162E+03 -.464E+02 0.398E+03   0.131E+01 0.222E+02 -.251E+02
   0.201E+03 -.716E+02 0.277E+03   -.195E+03 0.996E+02 -.287E+03   -.562E+01 -.280E+02 0.977E+01
   0.216E+03 0.789E+02 0.325E+03   -.215E+03 -.665E+02 -.343E+03   -.395E+00 -.124E+02 0.182E+02
   -.179E+03 0.343E+02 -.296E+03   0.171E+03 -.591E+02 0.310E+03   0.859E+01 0.252E+02 -.136E+02
   -.246E+03 0.542E+02 -.283E+03   0.243E+03 -.770E+02 0.297E+03   0.332E+01 0.228E+02 -.134E+02
   0.144E+03 -.377E+03 -.159E+02   -.149E+03 0.397E+03 0.203E+02   0.477E+01 -.201E+02 -.438E+01
   0.146E+03 -.455E+03 0.192E+02   -.151E+03 0.480E+03 -.221E+02   0.512E+01 -.256E+02 0.295E+01
   0.739E+02 0.206E+03 -.486E+02   -.695E+02 -.214E+03 0.264E+02   -.436E+01 0.834E+01 0.225E+02
   -.880E+02 -.973E+01 -.215E+03   0.809E+02 0.589E+01 0.211E+03   0.708E+01 0.387E+01 0.506E+01
   0.454E+02 0.159E+03 0.482E+01   -.473E+02 -.150E+03 -.326E+02   0.185E+01 -.955E+01 0.276E+02
   0.345E+03 0.316E+03 0.810E+02   -.362E+03 -.328E+03 -.912E+02   0.178E+02 0.121E+02 0.102E+02
   -.311E+03 -.867E+02 -.327E+02   0.329E+03 0.101E+03 0.877E+01   -.177E+02 -.148E+02 0.240E+02
   -.342E+03 -.618E+02 -.376E+02   0.358E+03 0.727E+02 0.133E+02   -.161E+02 -.110E+02 0.243E+02
   0.950E+02 -.140E+03 -.624E+01   -.106E+03 0.131E+03 -.166E+02   0.107E+02 0.909E+01 0.230E+02
   0.311E+03 0.982E+02 0.257E+02   -.330E+03 -.114E+03 -.117E+01   0.194E+02 0.155E+02 -.246E+02
   -.341E+02 0.181E+03 0.116E+02   0.383E+02 -.186E+03 0.147E+02   -.423E+01 0.560E+01 -.261E+02
   0.175E+03 -.170E+03 0.187E+03   -.171E+03 0.185E+03 -.176E+03   -.421E+01 -.153E+02 -.113E+02
   0.310E+03 0.111E+01 0.368E+02   -.339E+03 -.331E+01 -.383E+02   0.298E+02 0.219E+01 0.151E+01
   -.253E+03 0.471E+03 -.867E+02   0.263E+03 -.496E+03 0.952E+02   -.106E+02 0.244E+02 -.862E+01
   -.156E+03 0.456E+03 -.374E+02   0.160E+03 -.479E+03 0.437E+02   -.445E+01 0.235E+02 -.642E+01
   -.202E+03 -.194E+03 0.714E+02   0.216E+03 0.197E+03 -.473E+02   -.144E+02 -.306E+01 -.242E+02
   -.153E+03 -.230E+03 0.632E+02   0.155E+03 0.241E+03 -.398E+02   -.194E+01 -.115E+02 -.235E+02
   -.536E+02 -.778E+02 0.817E+02   0.498E+02 0.641E+02 -.621E+02   0.376E+01 0.137E+02 -.195E+02
 -----------------------------------------------------------------------------------------------
   0.106E+02 0.509E+02 0.115E+02   -.156E-12 -.426E-12 -.782E-13   -.105E+02 -.508E+02 -.118E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.33795      3.91359      7.28733         0.062469      0.038291     -0.087951
     -1.21468      2.60931     12.20244        -0.026073     -0.057543      0.002756
     -1.54121      2.69864      1.43887        -0.033857     -0.017240     -0.021370
      3.27582      7.78239      7.66682        -0.037715     -0.079221     -0.132105
      3.19736      2.86377      5.85430        -0.003925      0.216550     -0.121683
     -1.21938     10.48795     10.67698         0.020881     -0.090036      0.012397
      5.26828      9.18280      1.59241         0.033155      0.016051      0.075400
      8.43630      1.47012      3.03328         0.038394      0.039552      0.040299
      8.75281      8.96923     12.56670         0.120507     -0.020949      0.068903
     -3.72685     11.48735     12.47149        -0.081026     -0.062451     -0.065789
      5.68485      8.92516     12.37389         0.083778      0.009752      0.036547
      8.43049      9.20827      1.64135        -0.051769     -0.008511      0.006594
      1.51248      2.68672      1.62328        -0.033934      0.090530      0.056207
     -1.29200      5.16663      7.48215         0.046927     -0.050848     -0.057314
      9.90989      4.15571      3.18970         0.003968      0.020287      0.020255
      5.49599      1.32391      2.83360        -0.014046      0.126670     -0.083370
      1.78181      5.17925     10.80089        -0.017501     -0.039501     -0.067198
      8.68324      1.23704      6.08404         0.064305      0.039041      0.020563
     -1.30369     10.51204      7.71517         0.047904      0.010720      0.066652
      5.43981      6.72948      3.39426        -0.032720     -0.049376     -0.050073
      1.83628     10.52734     10.79006        -0.003811      0.007690      0.006693
     -2.72369      7.83776     10.54780        -0.059293      0.005738      0.048159
      8.73438      6.62204      6.34922         0.008757     -0.066342     -0.000889
     -1.27869      5.14494     10.70135        -0.018997     -0.016445     -0.070048
      5.63884      1.22156      6.06126         0.078213     -0.414084      0.478665
      5.82055      6.81493      6.64376        -0.046614     -0.060325      0.026481
     -2.80243      7.75056      7.46454         0.149913      0.050369      0.000190
      3.86693      3.98129      2.99360        -0.084933      0.258191      0.043676
      3.29291      7.82019     10.83406        -0.382821     -0.050940      0.047143
     10.22347      4.01193      6.32439         0.022785      0.001724      0.070536
      3.03974      0.06284      1.78178        -0.285055     -0.128656      0.024965
      1.81044      5.11981      7.55057        -0.156451      0.148819     -0.229592
      1.81689     10.36534      7.59828        -0.086158      0.017881     -0.022533
      1.82338      2.51040     12.24960        -0.008666     -0.026773     -0.021635
      8.43479      6.65591      3.19384         0.076535      0.098841     -0.064434
      4.30107     11.76232     12.17033         0.311170     -0.168667      0.093489
     10.89074      0.24246      1.44558         0.200417     -0.171704      0.039629
     12.12933      1.13681      1.54738        -0.072439     -0.046387      0.000952
     -1.35336      8.87814     10.41146         0.028629      0.082447     -0.000711
      0.12481      5.34775     11.27748        -0.003833     -0.008985      0.026524
     -1.71586      6.75697      6.98209        -0.109168      0.113624     -0.008636
      2.52885      6.42320      7.06911         0.060799      0.071130      0.008066
      6.99662      1.57814      6.65304        -0.219352     -0.015777     -0.076391
      5.28230     10.65525     11.96613        -0.118002      0.096769      0.018783
      6.76212      9.69085      1.75892         0.031545      0.017131      0.001269
     -5.10014     10.47363     12.53644         0.046873      0.061339      0.000700
      8.59409      3.04812      3.15552        -0.011624     -0.040436     -0.010503
      5.60598      5.63870      7.57130        -0.063126      0.108790     -0.000563
      4.78986      2.91409      2.46018         0.216821     -0.300171     -0.106246
      2.41974      8.95470     11.32694         0.130039     -0.170598     -0.040837
      0.36178     10.13773      7.27751         0.095188     -0.009262      0.011234
      9.26697      5.04631      6.95374        -0.031629      0.051370      0.019120
      0.32037      2.30857     11.77857         0.007475     -0.025020     -0.026589
      2.12502      1.20880      2.28455         0.108058     -0.141431      0.018729
      7.00320      6.39171      2.70333        -0.028497     -0.025154     -0.023930
     11.22312      3.52539      2.30358        -0.018676      0.004576     -0.001750
     -2.31324     10.99975     11.70264        -0.010488      0.007026      0.033892
     -1.81449      3.76650     11.23534         0.000994      0.020529     -0.017717
     11.58547      4.06145      7.04511         0.021064      0.010113      0.029773
      4.79903      7.91276      7.15977         0.061389      0.028071     -0.043581
     -1.77784     11.60533      6.39989         0.127049      0.452246     -0.232658
      4.73753      8.00881     11.16655         0.156321     -0.004700      0.026131
      4.78548      8.16378      2.73349         0.030390      0.014633      0.020678
      4.32953      0.07758      2.61137         0.061982      0.019932      0.035255
     -4.00115      7.66524      6.52843        -0.018052      0.026426     -0.014210
      2.36487      3.72185     11.50053        -0.008996     -0.000819     -0.001426
      2.50636      3.95633      2.34109        -0.198511     -0.068632     -0.111246
      3.04869     11.70237     11.35453        -0.205145     -0.030591     -0.122065
      8.81603      8.10685      2.98010        -0.020979     -0.115418      0.045847
      2.39930     11.56318      6.88142        -0.003258     -0.039719      0.021359
      2.61933      3.92679      6.97515         0.140256     -0.154013     -0.095688
     -4.08724      8.30305     11.40078         0.028018     -0.018870     -0.023765
      9.68145      0.87985      2.05442        -0.104121      0.031143      0.058770
     -0.11582      2.90333      2.07399         0.010336     -0.002380      0.051398
      0.26123     10.83962     11.24335        -0.014427      0.001984      0.010151
     -2.21121      6.22000     11.14646         0.012925     -0.023715      0.014228
      0.42159      5.03448      6.97769         0.045348      0.015853      0.009127
      2.54181      9.07515      7.05069        -0.001312      0.025329     -0.018244
      4.57796      2.31090      6.68665         0.118986      0.009316      0.007785
      7.28594      8.58737     12.01693        -0.168333     -0.030665     -0.047746
      4.28835     10.58462      1.90414        -0.056270      0.161149     -0.028715
      2.58924      1.30383     11.82703         0.004857     -0.006700     -0.013019
      9.41736      5.69794      2.52373        -0.006335     -0.000287     -0.000684
      7.21753      7.36790      6.85553        -0.017406     -0.026364      0.029854
      7.08545      1.04685      2.29518        -0.071840      0.021166     -0.022183
     -2.25996      9.15460      7.33354        -0.096047     -0.185914     -0.003920
      2.76097      6.48639     11.33928         0.099954      0.185711     -0.047635
      4.44520      5.35727      2.92522         0.058844      0.117466     -0.015441
     11.84920      1.40601     11.99696         0.024518      0.058376      0.010204
     -4.51623     10.45592      1.89994         0.156553      0.252731     -0.002637
      9.64105      2.61456      6.52996        -0.043309     -0.060780      0.004545
     -1.37881      3.03592     13.71032         0.021848     -0.001698      0.005355
     -1.39724     11.23798      9.23396        -0.003495      0.021552     -0.026140
     -1.17511      4.97818      9.19497         0.005749      0.011946      0.139457
      3.14948      7.73051      9.25882         0.025683      0.008412      0.129780
      5.54995      1.46914      4.59704         0.000371      0.064096     -0.206391
      4.86568      8.77485      0.09746         0.003397     -0.035868     -0.073736
      3.41121      0.35649      0.33813         0.006399      0.039365      0.055568
     10.47250      4.31494      4.85990        -0.007537      0.016512     -0.089340
      5.47069      6.59184      5.17684         0.025425     -0.026056      0.047988
     -3.20755      7.39507      8.88303        -0.008582     -0.016551     -0.057517
      1.88946      5.03778      9.04350         0.003648      0.013288      0.301225
      3.63493      3.71776      4.55491        -0.036229     -0.126194      0.294501
     10.66215      0.08604     13.77323        -0.037026     -0.014870      0.002711
      8.82099      8.40600      0.19160        -0.010207     -0.016819     -0.059675
      8.64806      0.75788      4.45376        -0.037926      0.004536     -0.060763
      2.13546     10.45881      9.06869         0.012115     -0.013134     -0.029101
      1.80368      2.78364     13.73838        -0.024607     -0.034411      0.038760
      8.44788      6.33077      4.69039        -0.007773     -0.024780      0.041466
 -----------------------------------------------------------------------------------
    total drift:                                0.049756      0.113887     -0.300982


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.93951276 eV

  energy  without entropy=    -1003.93951276  energy(sigma->0) =    -1003.93951276
 


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


    POTLOK:  cpu time      2.3015: real time      2.3090


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


 stress matrix after NEB project (eV)
      1.49685     -0.75108      0.63433
     -0.74992     -0.83546      0.49820
      0.63566      0.49631      1.67142
  FORCES: max atom, RMS     0.637733    0.163149
  FORCE total and by dimension    1.703330    0.478665
  Stress total and by dimension    2.856509    1.671419


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


    WAVPRE:  cpu time      9.3702: real time      9.4405
    FEWALD:  cpu time      0.0017: real time      0.0019
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44129.23 KBytes
  max/ min on nodes  :       1646.19        974.22

    ORTHCH:  cpu time      0.1575: real time      0.1579
    POTLOK:  cpu time      2.2688: real time      2.2746
    EDDIAG:  cpu time      0.4490: real time      0.4504
     LOOP+:  cpu time     47.1412: real time     47.3166


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




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


    TRIAL :  cpu time      2.5658: real time      2.5723
    CORREC:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.5740: real time      2.5805

 eigenvalue-minimisations  :  2980
 total energy-change (2. order) : 0.4886537E+00  (-0.4139301E+01)
 number of electron     770.9999943 magnetization       1.0000000
 augmentation part      164.1298179 magnetization       0.0573745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63791.33499425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.85720070
  PAW double counting   =     84671.67160688   -92106.47996826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21706.35598510
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.45085734 eV

  energy without entropy =    -1003.45085734  energy(sigma->0) =    -1003.45085734


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




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


    TRIAL :  cpu time      3.0297: real time      3.0377
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0307: real time      3.0391

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) :-0.3267130E+00  (-0.3267111E+00)
 number of electron     770.9999943 magnetization       1.0000000
 augmentation part      164.1298179 magnetization       0.0573745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63791.33499425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.85720070
  PAW double counting   =     84671.67160688   -92106.47996826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21706.68269808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.77757032 eV

  energy without entropy =    -1003.77757032  energy(sigma->0) =    -1003.77757032


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




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


    TRIAL :  cpu time      3.0616: real time      3.0696
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0626: real time      3.0709

 eigenvalue-minimisations  :  3730
 total energy-change (2. order) :-0.1273184E-01  (-0.1273183E-01)
 number of electron     770.9999943 magnetization       1.0000000
 augmentation part      164.1298179 magnetization       0.0573745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63791.33499425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.85720070
  PAW double counting   =     84671.67160688   -92106.47996826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21706.69542992
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.79030216 eV

  energy without entropy =    -1003.79030216  energy(sigma->0) =    -1003.79030216


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




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


    TRIAL :  cpu time      3.0611: real time      3.0694
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0620: real time      3.0708

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.1187653E-02  (-0.1187653E-02)
 number of electron     770.9999943 magnetization       1.0000000
 augmentation part      164.1298179 magnetization       0.0573745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63791.33499425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.85720070
  PAW double counting   =     84671.67160688   -92106.47996826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21706.69661757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.79148981 eV

  energy without entropy =    -1003.79148981  energy(sigma->0) =    -1003.79148981


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




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


    TRIAL :  cpu time      3.0013: real time      3.0092
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      3.1456: real time      3.1540

 eigenvalue-minimisations  :  3650
 total energy-change (2. order) :-0.1598105E-03  (-0.1598098E-03)
 number of electron     770.9999989 magnetization       1.0000000
 augmentation part      164.0966355 magnetization       0.0570652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63791.33499425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.85720070
  PAW double counting   =     84671.67160688   -92106.47996826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21706.69677738
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.79164962 eV

  energy without entropy =    -1003.79164962  energy(sigma->0) =    -1003.79164962


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




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


    POTLOK:  cpu time      0.4990: real time      0.5002
    SETDIJ:  cpu time      1.7867: real time      1.7922
    TRIAL :  cpu time      1.8809: real time      1.8863
    CORREC:  cpu time     12.4116: real time     12.4444
    CHARGE:  cpu time      0.1307: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     16.7097: real time     16.7552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2016036E+00  (-0.1190572E-01)
 number of electron     770.9999989 magnetization       1.0000000
 augmentation part      164.0959963 magnetization       0.0570645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63835.02484219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36141354
  PAW double counting   =     84598.29292334   -92030.32111926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21668.08970412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.59004598 eV

  energy without entropy =    -1003.59004598  energy(sigma->0) =    -1003.59004598


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




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


    POTLOK:  cpu time      0.4346: real time      0.4359
    SETDIJ:  cpu time      1.8272: real time      1.8319
    TRIAL :  cpu time      1.7599: real time      1.7647
    CORREC:  cpu time     12.5117: real time     12.5446
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time     16.6716: real time     16.7158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5473725E-03  (-0.1188458E-01)
 number of electron     770.9999989 magnetization       1.0000000
 augmentation part      164.0949949 magnetization       0.0570639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63834.84919562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35323552
  PAW double counting   =     84598.25662833   -92030.22766253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21668.31488176
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.59059335 eV

  energy without entropy =    -1003.59059335  energy(sigma->0) =    -1003.59059335


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




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


    POTLOK:  cpu time      0.4780: real time      0.4793
    SETDIJ:  cpu time      1.8433: real time      1.8480
    TRIAL :  cpu time      1.6926: real time      1.6970
    CORREC:  cpu time     12.2620: real time     12.2974
    CHARGE:  cpu time      0.1345: real time      0.1349
    --------------------------------------------
      LOOP:  cpu time     16.4112: real time     16.4578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8797269E-03  (-0.1203591E-01)
 number of electron     770.9999989 magnetization       1.0000000
 augmentation part      164.0934945 magnetization       0.0570624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63834.56974626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34006828
  PAW double counting   =     84598.21581669   -92030.09968595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21668.66920853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.59147308 eV

  energy without entropy =    -1003.59147308  energy(sigma->0) =    -1003.59147308


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




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


    POTLOK:  cpu time      0.4989: real time      0.5001
    SETDIJ:  cpu time      1.8177: real time      1.8223
    TRIAL :  cpu time      1.7543: real time      1.7592
    CORREC:  cpu time     12.5233: real time     12.5561
    CHARGE:  cpu time      0.1300: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     16.7253: real time     16.7693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1377000E-02  (-0.1449255E-01)
 number of electron     770.9999989 magnetization       1.0000000
 augmentation part      164.0914138 magnetization       0.0570580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63834.13818568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31936733
  PAW double counting   =     84598.19257816   -92029.95099379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21669.20689879
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.59285008 eV

  energy without entropy =    -1003.59285008  energy(sigma->0) =    -1003.59285008


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




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


    POTLOK:  cpu time      0.4419: real time      0.4432
    SETDIJ:  cpu time      1.7993: real time      1.8039
    TRIAL :  cpu time      1.7078: real time      1.7123
    CORREC:  cpu time     12.4290: real time     12.4619
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time     16.5152: real time     16.5588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2108703E-02  (-0.2258187E-01)
 number of electron     770.9999989 magnetization       1.0000000
 augmentation part      164.0888940 magnetization       0.0570457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63833.50382123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28805297
  PAW double counting   =     84598.25563447   -92029.85189029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21669.97421741
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.59495878 eV

  energy without entropy =    -1003.59495878  energy(sigma->0) =    -1003.59495878


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




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


    POTLOK:  cpu time      0.4438: real time      0.4449
    SETDIJ:  cpu time      1.8526: real time      1.8574
    TRIAL :  cpu time      1.7679: real time      1.7727
    CORREC:  cpu time     12.4980: real time     12.5311
    CHARGE:  cpu time      0.1303: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     16.6935: real time     16.7379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3209712E-02  (-0.4309024E-01)
 number of electron     770.9999989 magnetization       1.0000000
 augmentation part      164.0864607 magnetization       0.0570239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63832.63848393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24325181
  PAW double counting   =     84598.57310770   -92030.00137926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21670.96594751
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.59816849 eV

  energy without entropy =    -1003.59816849  energy(sigma->0) =    -1003.59816849


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




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


    POTLOK:  cpu time      0.4392: real time      0.4403
    SETDIJ:  cpu time      1.7833: real time      1.7879
    TRIAL :  cpu time      1.7254: real time      1.7302
    CORREC:  cpu time     12.4173: real time     12.4500
    CHARGE:  cpu time      0.1337: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time     16.4998: real time     16.5436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4966768E-02  (-0.5958048E-01)
 number of electron     770.9999989 magnetization       1.0000000
 augmentation part      164.0845558 magnetization       0.0569869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63831.56526043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18313658
  PAW double counting   =     84599.47157717   -92030.80744531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21672.07642598
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.60313526 eV

  energy without entropy =    -1003.60313526  energy(sigma->0) =    -1003.60313526


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




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


    POTLOK:  cpu time      0.4634: real time      0.4647
    SETDIJ:  cpu time      1.8607: real time      1.8655
    TRIAL :  cpu time      1.7246: real time      1.7292
    CORREC:  cpu time     12.5252: real time     12.5582
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time     16.7341: real time     16.7786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7813438E-02  (-0.5369068E-01)
 number of electron     770.9999989 magnetization       1.0000000
 augmentation part      164.0814545 magnetization       0.0569790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63830.27938629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10365173
  PAW double counting   =     84601.39169463   -92032.80566507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21673.21252640
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.61094870 eV

  energy without entropy =    -1003.61094870  energy(sigma->0) =    -1003.61094870


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




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


    POTLOK:  cpu time      0.4384: real time      0.4394
    SETDIJ:  cpu time      1.7751: real time      1.7797
    TRIAL :  cpu time      1.7100: real time      1.7148
    CORREC:  cpu time     12.4796: real time     12.5124
    CHARGE:  cpu time      0.1302: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     16.5344: real time     16.5784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1180398E-01  (-0.4260083E-01)
 number of electron     770.9999989 magnetization       1.0000000
 augmentation part      164.0739891 magnetization       0.0569442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63828.40248908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.98494638
  PAW double counting   =     84604.54337252   -92036.12237211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.81749309
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.62275268 eV

  energy without entropy =    -1003.62275268  energy(sigma->0) =    -1003.62275268


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




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


    POTLOK:  cpu time      0.4842: real time      0.4853
    SETDIJ:  cpu time      1.8133: real time      1.8179
    TRIAL :  cpu time      1.7726: real time      1.7774
    CORREC:  cpu time     12.2524: real time     12.2848
    CHARGE:  cpu time      0.1330: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     16.4567: real time     16.5002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1660087E-01  (-0.2034114E-01)
 number of electron     770.9999989 magnetization       1.0000000
 augmentation part      164.0707969 magnetization       0.0568705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63825.32884843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79823616
  PAW double counting   =     84609.08047233   -92040.73098843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.64950789
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.63935355 eV

  energy without entropy =    -1003.63935355  energy(sigma->0) =    -1003.63935355


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




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


    POTLOK:  cpu time      0.4369: real time      0.4381
    SETDIJ:  cpu time      1.8205: real time      1.8250
    TRIAL :  cpu time      1.7489: real time      1.7542
    CORREC:  cpu time      3.1443: real time      3.1525
    CHARGE:  cpu time      0.1419: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.2935: real time      7.3132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1962081E-01  (-0.3164804E-02)
 number of electron     770.9999989 magnetization       1.0000000
 augmentation part      164.0568904 magnetization       0.0568681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63822.63273410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.60484428
  PAW double counting   =     84617.00046750   -92049.46529826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21679.35753648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.65897436 eV

  energy without entropy =    -1003.65897436  energy(sigma->0) =    -1003.65897436


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




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


    POTLOK:  cpu time      0.4390: real time      0.4402
    SETDIJ:  cpu time      1.8117: real time      1.8165
    TRIAL :  cpu time      1.8235: real time      1.8284
    CORREC:  cpu time     12.4534: real time     12.4865
    CHARGE:  cpu time      0.1304: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     16.6587: real time     16.7036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3164539E-02  (-0.2872727E-02)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.0510314 magnetization       0.0564074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63819.59839800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.47319205
  PAW double counting   =     84615.54486212   -92046.78076616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21683.49231161
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.66213890 eV

  energy without entropy =    -1003.66213890  energy(sigma->0) =    -1003.66213890


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




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


    POTLOK:  cpu time      0.4411: real time      0.4423
    SETDIJ:  cpu time      1.7937: real time      1.7981
    TRIAL :  cpu time      1.8550: real time      1.8601
    CORREC:  cpu time      3.0784: real time      3.0865
    CHARGE:  cpu time      0.1296: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time      7.2986: real time      7.3183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2605512E-01  (-0.1841646E-02)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.0580334 magnetization       0.0565396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63812.07846777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.00223576
  PAW double counting   =     84629.95627062   -92062.16415885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21689.59535649
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.68819402 eV

  energy without entropy =    -1003.68819402  energy(sigma->0) =    -1003.68819402


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




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


    POTLOK:  cpu time      0.4504: real time      0.4517
    SETDIJ:  cpu time      1.8254: real time      1.8301
    TRIAL :  cpu time      1.8984: real time      1.9036
    CORREC:  cpu time      3.0604: real time      3.0685
    CHARGE:  cpu time      0.1304: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time      7.3657: real time      7.3857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1869364E-02  (-0.1508417E-02)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.0621498 magnetization       0.0567375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63812.75781558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.01741877
  PAW double counting   =     84631.89998896   -92064.76201254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.27892569
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69006339 eV

  energy without entropy =    -1003.69006339  energy(sigma->0) =    -1003.69006339


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




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


    POTLOK:  cpu time      0.4393: real time      0.4404
    SETDIJ:  cpu time      1.7719: real time      1.7764
    TRIAL :  cpu time      1.7605: real time      1.7654
    CORREC:  cpu time      3.3805: real time      3.3894
    CHARGE:  cpu time      0.1347: real time      0.1350
    --------------------------------------------
      LOOP:  cpu time      7.4879: real time      7.5078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1413223E-02  (-0.2637452E-02)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.0865660 magnetization       0.0570801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63812.11327926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.00103726
  PAW double counting   =     84630.16794900   -92062.72876925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21689.20969706
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69147661 eV

  energy without entropy =    -1003.69147661  energy(sigma->0) =    -1003.69147661


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




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


    POTLOK:  cpu time      0.4881: real time      0.4895
    SETDIJ:  cpu time      1.7727: real time      1.7772
    TRIAL :  cpu time      1.7278: real time      1.7324
    CORREC:  cpu time      3.0580: real time      3.0660
    CHARGE:  cpu time      0.1308: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time      7.1782: real time      7.1978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2548316E-02  (-0.9518915E-03)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.0944436 magnetization       0.0569150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63813.40393174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.07939993
  PAW double counting   =     84628.88638459   -92062.10027124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.34688917
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69402493 eV

  energy without entropy =    -1003.69402493  energy(sigma->0) =    -1003.69402493


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




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


    POTLOK:  cpu time      0.4411: real time      0.4422
    SETDIJ:  cpu time      1.8035: real time      1.8081
    TRIAL :  cpu time      1.7408: real time      1.7457
    CORREC:  cpu time      3.1021: real time      3.1103
    CHARGE:  cpu time      0.1301: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time      7.2187: real time      7.2380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9661622E-03  (-0.2976028E-03)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.0947214 magnetization       0.0566104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63813.76252029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.10057019
  PAW double counting   =     84628.74178986   -92062.14700216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.81911139
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69499109 eV

  energy without entropy =    -1003.69499109  energy(sigma->0) =    -1003.69499109


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




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


    POTLOK:  cpu time      0.4472: real time      0.4483
    SETDIJ:  cpu time      1.7877: real time      1.7922
    TRIAL :  cpu time      1.8630: real time      1.8681
    CORREC:  cpu time      3.1312: real time      3.1396
    CHARGE:  cpu time      0.1326: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time      7.3629: real time      7.3824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2910347E-03  (-0.1978065E-03)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.0950567 magnetization       0.0562707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63813.50598223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.08826206
  PAW double counting   =     84628.89181927   -92062.21414781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.14651611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69528212 eV

  energy without entropy =    -1003.69528212  energy(sigma->0) =    -1003.69528212


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




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


    POTLOK:  cpu time      0.4415: real time      0.4427
    SETDIJ:  cpu time      1.8063: real time      1.8108
    TRIAL :  cpu time      1.7448: real time      1.7498
    CORREC:  cpu time      3.3432: real time      3.3522
    CHARGE:  cpu time      0.1595: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      7.4959: real time      7.5165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2018204E-03  (-0.2511637E-03)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.0962918 magnetization       0.0560178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63813.30129188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.07233044
  PAW double counting   =     84629.75729590   -92063.11364762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.30145348
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69548394 eV

  energy without entropy =    -1003.69548394  energy(sigma->0) =    -1003.69548394


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




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


    POTLOK:  cpu time      0.5097: real time      0.5109
    SETDIJ:  cpu time      1.7924: real time      1.7970
    TRIAL :  cpu time      1.8551: real time      1.8602
    CORREC:  cpu time      3.0899: real time      3.0980
    CHARGE:  cpu time      0.1300: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time      7.3779: real time      7.3978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2743957E-03  (-0.2521785E-03)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.0968440 magnetization       0.0559992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63813.07323913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.04883184
  PAW double counting   =     84631.40274499   -92064.91838639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.34699234
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69575834 eV

  energy without entropy =    -1003.69575834  energy(sigma->0) =    -1003.69575834


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




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


    POTLOK:  cpu time      0.4443: real time      0.4455
    SETDIJ:  cpu time      1.7817: real time      1.7861
    TRIAL :  cpu time      1.7532: real time      1.7580
    CORREC:  cpu time      3.1064: real time      3.1146
    CHARGE:  cpu time      0.1306: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time      7.2170: real time      7.2364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2586475E-03  (-0.1427934E-03)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.0976926 magnetization       0.0561821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63812.60373684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.01517276
  PAW double counting   =     84632.82992098   -92066.42015470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.70850188
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69601699 eV

  energy without entropy =    -1003.69601699  energy(sigma->0) =    -1003.69601699


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




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


    POTLOK:  cpu time      0.4377: real time      0.4389
    SETDIJ:  cpu time      1.8124: real time      1.8170
    TRIAL :  cpu time      1.7850: real time      1.7897
    CORREC:  cpu time      3.1787: real time      3.1873
    CHARGE:  cpu time      0.1398: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.3546: real time      7.3743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1477303E-03  (-0.8377565E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.0993386 magnetization       0.0563721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63812.26854645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99288077
  PAW double counting   =     84633.55750428   -92067.19828938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.97099665
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69616472 eV

  energy without entropy =    -1003.69616472  energy(sigma->0) =    -1003.69616472


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




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


    POTLOK:  cpu time      0.4418: real time      0.4429
    SETDIJ:  cpu time      1.8055: real time      1.8101
    TRIAL :  cpu time      1.7899: real time      1.7948
    CORREC:  cpu time      3.1782: real time      3.1865
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.3554: real time      7.3748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8456626E-04  (-0.1021593E-03)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1021535 magnetization       0.0565656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63812.19323361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98540455
  PAW double counting   =     84633.93501518   -92067.67285032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.94186778
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69624928 eV

  energy without entropy =    -1003.69624928  energy(sigma->0) =    -1003.69624928


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




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


    POTLOK:  cpu time      0.5054: real time      0.5068
    SETDIJ:  cpu time      1.7737: real time      1.7792
    TRIAL :  cpu time      1.7995: real time      1.8040
    CORREC:  cpu time      3.0930: real time      3.1006
    CHARGE:  cpu time      0.1310: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time      7.3037: real time      7.3231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1029192E-03  (-0.1041598E-03)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1046068 magnetization       0.0565490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63812.13695625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97906658
  PAW double counting   =     84634.15582465   -92068.02550538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.86006450
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69635220 eV

  energy without entropy =    -1003.69635220  energy(sigma->0) =    -1003.69635220


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




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


    POTLOK:  cpu time      0.4399: real time      0.4410
    SETDIJ:  cpu time      1.8003: real time      1.8046
    TRIAL :  cpu time      1.7308: real time      1.7352
    CORREC:  cpu time      3.1195: real time      3.1272
    CHARGE:  cpu time      0.1329: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time      7.2250: real time      7.2426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9952685E-04  (-0.5570917E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1066475 magnetization       0.0563927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63811.93888817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96917694
  PAW double counting   =     84633.89490348   -92067.80107748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.01184920
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69645173 eV

  energy without entropy =    -1003.69645173  energy(sigma->0) =    -1003.69645173


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




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


    POTLOK:  cpu time      0.4441: real time      0.4452
    SETDIJ:  cpu time      1.8093: real time      1.8136
    TRIAL :  cpu time      1.7258: real time      1.7301
    CORREC:  cpu time      3.1978: real time      3.2056
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3153: real time      7.3335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5358919E-04  (-0.4222199E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1090956 magnetization       0.0561768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63811.92661329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96934735
  PAW double counting   =     84633.60211780   -92067.55856182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.97407805
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69650532 eV

  energy without entropy =    -1003.69650532  energy(sigma->0) =    -1003.69650532


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




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


    POTLOK:  cpu time      0.4524: real time      0.4534
    SETDIJ:  cpu time      1.8077: real time      1.8119
    TRIAL :  cpu time      1.7409: real time      1.7452
    CORREC:  cpu time      3.0798: real time      3.0873
    CHARGE:  cpu time      0.1332: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time      7.2151: real time      7.2328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3777586E-04  (-0.4284953E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1120217 magnetization       0.0559466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63812.05332134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97681580
  PAW double counting   =     84633.27879178   -92067.32614449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.76396755
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69654309 eV

  energy without entropy =    -1003.69654309  energy(sigma->0) =    -1003.69654309


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




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


    POTLOK:  cpu time      0.4932: real time      0.4944
    SETDIJ:  cpu time      1.8202: real time      1.8246
    TRIAL :  cpu time      1.8211: real time      1.8257
    CORREC:  cpu time      3.1173: real time      3.1260
    CHARGE:  cpu time      0.1307: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time      7.3836: real time      7.4028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3296851E-04  (-0.3476079E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1146586 magnetization       0.0558519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63812.11766301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98384362
  PAW double counting   =     84632.63976517   -92066.75596470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.63783984
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69657606 eV

  energy without entropy =    -1003.69657606  energy(sigma->0) =    -1003.69657606


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




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


    POTLOK:  cpu time      0.4393: real time      0.4403
    SETDIJ:  cpu time      1.8096: real time      1.8138
    TRIAL :  cpu time      1.7257: real time      1.7300
    CORREC:  cpu time      3.1119: real time      3.1196
    CHARGE:  cpu time      0.1299: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time      7.2173: real time      7.2350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3354358E-04  (-0.2756310E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1168857 magnetization       0.0559385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63812.11838863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98767954
  PAW double counting   =     84632.06076291   -92066.22786843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.59007770
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69660961 eV

  energy without entropy =    -1003.69660961  energy(sigma->0) =    -1003.69660961


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




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


    POTLOK:  cpu time      0.4413: real time      0.4423
    SETDIJ:  cpu time      1.7889: real time      1.7932
    TRIAL :  cpu time      1.7548: real time      1.7592
    CORREC:  cpu time      3.0842: real time      3.0918
    CHARGE:  cpu time      0.1299: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time      7.2000: real time      7.2180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2749245E-04  (-0.1771606E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1183418 magnetization       0.0560500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63812.13477433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98974748
  PAW double counting   =     84631.84715945   -92066.08525290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.50479949
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69663710 eV

  energy without entropy =    -1003.69663710  energy(sigma->0) =    -1003.69663710


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




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


    POTLOK:  cpu time      0.4553: real time      0.4564
    SETDIJ:  cpu time      1.7803: real time      1.7845
    TRIAL :  cpu time      1.7232: real time      1.7275
    CORREC:  cpu time      3.1127: real time      3.1204
    CHARGE:  cpu time      0.1303: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time      7.2027: real time      7.2205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1818384E-04  (-0.1315814E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1191416 magnetization       0.0561237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63812.12972693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98920625
  PAW double counting   =     84631.85114075   -92066.14567024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.45288782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69665528 eV

  energy without entropy =    -1003.69665528  energy(sigma->0) =    -1003.69665528


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




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


    POTLOK:  cpu time      0.4408: real time      0.4418
    SETDIJ:  cpu time      1.8368: real time      1.8411
    TRIAL :  cpu time      1.8765: real time      1.8834
    CORREC:  cpu time      3.1524: real time      3.1624
    CHARGE:  cpu time      0.1301: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time      7.4378: real time      7.4604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1396151E-04  (-0.9836886E-05)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1189490 magnetization       0.0560950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63812.08015649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98593041
  PAW double counting   =     84631.93590270   -92066.26066609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.46896248
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69666924 eV

  energy without entropy =    -1003.69666924  energy(sigma->0) =    -1003.69666924


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




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


    POTLOK:  cpu time      0.4427: real time      0.4437
    SETDIJ:  cpu time      1.7721: real time      1.7762
    TRIAL :  cpu time      1.7134: real time      1.7177
    CORREC:  cpu time      3.1307: real time      3.1384
    CHARGE:  cpu time      0.1319: real time      0.1322
    --------------------------------------------
      LOOP:  cpu time      7.1913: real time      7.2094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1097654E-04  (-0.8363371E-05)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1187824 magnetization       0.0560668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63812.03367619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98300588
  PAW double counting   =     84632.01463326   -92066.33228930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.51963656
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69668022 eV

  energy without entropy =    -1003.69668022  energy(sigma->0) =    -1003.69668022


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




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


    POTLOK:  cpu time      0.4461: real time      0.4471
    SETDIJ:  cpu time      1.8246: real time      1.8289
    TRIAL :  cpu time      1.7151: real time      1.7194
    CORREC:  cpu time      3.0909: real time      3.0985
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.2154: real time      7.2332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1008309E-04  (-0.5449978E-05)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1187644 magnetization       0.0560703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63811.98871844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97964584
  PAW double counting   =     84632.15104050   -92066.46925328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.56068762
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69669030 eV

  energy without entropy =    -1003.69669030  energy(sigma->0) =    -1003.69669030


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




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


    POTLOK:  cpu time      0.4455: real time      0.4465
    SETDIJ:  cpu time      1.8523: real time      1.8567
    TRIAL :  cpu time      1.7279: real time      1.7322
    CORREC:  cpu time      3.0752: real time      3.0827
    EDDIAG:  cpu time      0.4929: real time      0.4940
    CHARGE:  cpu time      0.1310: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time      7.7256: real time      7.7445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6638016E-05  (-0.3414042E-05)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1186861 magnetization       0.0560711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.77899000
  Ewald energy   TEWEN  =     -5860.86454890
  -Hartree energ DENC   =    -63811.97997639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97849818
  PAW double counting   =     84632.23209105   -92066.55749862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.56109385
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.69669694 eV

  energy without entropy =    -1003.69669694  energy(sigma->0) =    -1003.69669694


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


  average scaling for gradient   0.1650


 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 -88.1282       2 -54.1759       3 -52.7790       4 -54.8055       5 -54.8523
       6 -50.8302       7 -52.0368       8 -52.0690       9 -50.3168      10-103.8758
      11-104.6432      12-104.1081      13-105.4132      14-106.2806      15-104.6768
      16-105.1463      17-106.3063      18-105.7887      19-105.2562      20-105.4537
      21-105.3729      22-104.2482      23-105.4320      24 -85.2852      25 -85.6886
      26 -85.1554      27 -84.4155      28 -85.5480      29 -85.3544      30 -84.8888
      31 -83.9706      32 -86.7644      33 -85.4033      34 -85.1580      35 -84.0744
      36 -86.0486      37 -86.1496      38-126.3949      39-123.0091      40-125.5752
      41-125.0366      42-127.4159      43-125.9634      44-125.7118      45-123.3621
      46-122.5093      47-123.5902      48-125.1925      49-125.3117      50-125.4529
      51-125.4847      52-125.0476      53-126.3077      54-124.5605      55-124.4614
      56-124.0265      57-122.6924      58-126.2818      59-125.2865      60-126.4268
      61-125.8471      62-124.9725      63-123.7535      64-124.2570      65-124.6733
      66-125.4272      67-125.4438      68-125.6133      69-124.2333      70-125.4551
      71-127.4368      72-122.5574      73-126.0990      74-124.1988      75-123.1445
      76-124.9550      77-126.5317      78-126.5442      79-127.4791      80-122.5766
      81-126.1102      82-124.7906      83-124.2968      84-125.1838      85-123.6410
      86-124.9174      87-125.6896      88-125.5204      89-126.8851      90-124.3680
      91-125.2575      92-125.6190      93-123.1583      94-125.6659      95-126.7062
      96-125.4361      97-123.5868      98-124.1068      99-124.8150     100-125.4043
     101-124.4538     102-126.4489     103-126.9015     104-127.2296     105-122.3279
     106-123.9059     107-125.4796     108-125.3733     109-124.5610
 
 
 
 E-fermi :  -0.7471     XC(G=0):  -6.7230     alpha+bet : -6.1730

 Fermi energy:        -0.7471060001

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7965      1.00000
      2    -140.7597      1.00000
      3    -140.1236      1.00000
      4    -138.7132      1.00000
      5    -138.0007      1.00000
      6    -137.9759      1.00000
      7    -136.7658      1.00000
      8    -136.2482      1.00000
      9    -115.4795      1.00000
     10    -107.1297      1.00000
     11    -107.1057      1.00000
     12    -106.6140      1.00000
     13    -106.2787      1.00000
     14    -106.2573      1.00000
     15    -106.2364      1.00000
     16    -106.1935      1.00000
     17    -106.0785      1.00000
     18    -105.9647      1.00000
     19    -105.5006      1.00000
     20    -105.4658      1.00000
     21    -105.0699      1.00000
     22    -104.9311      1.00000
     23    -104.6955      1.00000
     24     -95.0582      1.00000
     25     -95.0277      1.00000
     26     -95.0080      1.00000
     27     -95.0053      1.00000
     28     -94.9761      1.00000
     29     -94.9619      1.00000
     30     -94.3592      1.00000
     31     -94.3445      1.00000
     32     -94.3192      1.00000
     33     -92.9883      1.00000
     34     -92.9245      1.00000
     35     -92.8686      1.00000
     36     -92.2872      1.00000
     37     -92.2726      1.00000
     38     -92.1862      1.00000
     39     -92.1748      1.00000
     40     -92.1549      1.00000
     41     -92.1488      1.00000
     42     -90.9898      1.00000
     43     -90.9808      1.00000
     44     -90.9713      1.00000
     45     -90.4744      1.00000
     46     -90.4634      1.00000
     47     -90.4558      1.00000
     48     -71.5184      1.00000
     49     -71.3263      1.00000
     50     -71.3083      1.00000
     51     -66.8856      1.00000
     52     -66.8681      1.00000
     53     -66.8540      1.00000
     54     -66.8368      1.00000
     55     -66.8251      1.00000
     56     -66.8066      1.00000
     57     -66.3740      1.00000
     58     -66.3440      1.00000
     59     -66.3084      1.00000
     60     -66.0433      1.00000
     61     -66.0147      1.00000
     62     -66.0124      1.00000
     63     -65.9903      1.00000
     64     -65.9741      1.00000
     65     -65.9716      1.00000
     66     -65.9654      1.00000
     67     -65.9638      1.00000
     68     -65.9537      1.00000
     69     -65.9477      1.00000
     70     -65.9341      1.00000
     71     -65.8639      1.00000
     72     -65.8474      1.00000
     73     -65.8207      1.00000
     74     -65.7514      1.00000
     75     -65.7488      1.00000
     76     -65.6953      1.00000
     77     -65.6362      1.00000
     78     -65.2498      1.00000
     79     -65.2479      1.00000
     80     -65.2240      1.00000
     81     -65.2144      1.00000
     82     -65.1991      1.00000
     83     -65.1318      1.00000
     84     -64.8437      1.00000
     85     -64.8055      1.00000
     86     -64.7465      1.00000
     87     -64.6944      1.00000
     88     -64.6638      1.00000
     89     -64.6208      1.00000
     90     -64.4687      1.00000
     91     -64.4306      1.00000
     92     -64.3740      1.00000
     93     -25.9599      1.00000
     94     -25.8977      1.00000
     95     -25.3677      1.00000
     96     -25.0755      1.00000
     97     -24.9554      1.00000
     98     -24.8022      1.00000
     99     -24.7719      1.00000
    100     -24.7671      1.00000
    101     -24.6425      1.00000
    102     -24.5060      1.00000
    103     -24.1272      1.00000
    104     -24.0469      1.00000
    105     -23.8731      1.00000
    106     -23.7001      1.00000
    107     -23.6625      1.00000
    108     -23.4762      1.00000
    109     -23.4286      1.00000
    110     -23.4049      1.00000
    111     -23.2058      1.00000
    112     -23.1542      1.00000
    113     -23.0716      1.00000
    114     -23.0666      1.00000
    115     -22.9838      1.00000
    116     -22.9621      1.00000
    117     -22.7909      1.00000
    118     -22.7809      1.00000
    119     -22.7376      1.00000
    120     -22.6042      1.00000
    121     -22.5126      1.00000
    122     -22.4284      1.00000
    123     -22.2984      1.00000
    124     -22.2940      1.00000
    125     -22.2399      1.00000
    126     -22.2041      1.00000
    127     -22.1784      1.00000
    128     -22.1630      1.00000
    129     -22.0781      1.00000
    130     -21.9843      1.00000
    131     -21.9115      1.00000
    132     -21.8785      1.00000
    133     -21.8565      1.00000
    134     -21.7927      1.00000
    135     -21.7533      1.00000
    136     -21.7428      1.00000
    137     -21.6947      1.00000
    138     -21.6472      1.00000
    139     -21.5967      1.00000
    140     -21.4716      1.00000
    141     -21.3457      1.00000
    142     -21.1764      1.00000
    143     -21.1457      1.00000
    144     -21.0608      1.00000
    145     -20.9984      1.00000
    146     -20.9547      1.00000
    147     -20.9252      1.00000
    148     -20.8615      1.00000
    149     -20.7963      1.00000
    150     -20.7296      1.00000
    151     -20.5998      1.00000
    152     -20.3631      1.00000
    153     -20.3453      1.00000
    154     -19.9737      1.00000
    155     -19.8929      1.00000
    156     -19.7928      1.00000
    157     -19.7921      1.00000
    158     -19.5661      1.00000
    159     -19.2859      1.00000
    160     -19.1443      1.00000
    161     -18.9427      1.00000
    162     -18.7033      1.00000
    163     -18.6361      1.00000
    164     -18.5036      1.00000
    165     -14.5187      1.00000
    166     -14.4156      1.00000
    167     -13.5862      1.00000
    168     -13.2621      1.00000
    169     -12.8790      1.00000
    170     -12.4672      1.00000
    171     -12.3509      1.00000
    172     -12.2678      1.00000
    173     -12.0275      1.00000
    174     -11.8979      1.00000
    175     -11.6234      1.00000
    176     -11.5977      1.00000
    177     -11.4643      1.00000
    178     -11.1898      1.00000
    179     -11.1053      1.00000
    180     -11.0636      1.00000
    181     -10.7693      1.00000
    182     -10.5868      1.00000
    183     -10.5619      1.00000
    184     -10.4482      1.00000
    185     -10.4339      1.00000
    186     -10.3110      1.00000
    187     -10.2523      1.00000
    188     -10.0855      1.00000
    189      -9.9275      1.00000
    190      -9.8534      1.00000
    191      -9.7740      1.00000
    192      -9.7268      1.00000
    193      -9.6792      1.00000
    194      -9.6304      1.00000
    195      -9.5277      1.00000
    196      -9.4684      1.00000
    197      -9.3906      1.00000
    198      -9.3351      1.00000
    199      -9.1896      1.00000
    200      -9.1393      1.00000
    201      -9.0385      1.00000
    202      -8.9489      1.00000
    203      -8.9037      1.00000
    204      -8.8551      1.00000
    205      -8.7884      1.00000
    206      -8.7553      1.00000
    207      -8.7046      1.00000
    208      -8.6419      1.00000
    209      -8.5096      1.00000
    210      -8.4727      1.00000
    211      -8.4061      1.00000
    212      -8.3456      1.00000
    213      -8.3338      1.00000
    214      -8.3114      1.00000
    215      -8.1973      1.00000
    216      -8.0760      1.00000
    217      -8.0281      1.00000
    218      -7.9668      1.00000
    219      -7.9192      1.00000
    220      -7.8988      1.00000
    221      -7.8637      1.00000
    222      -7.8217      1.00000
    223      -7.6933      1.00000
    224      -7.6444      1.00000
    225      -7.6086      1.00000
    226      -7.5758      1.00000
    227      -7.5014      1.00000
    228      -7.4479      1.00000
    229      -7.3578      1.00000
    230      -7.2843      1.00000
    231      -7.2662      1.00000
    232      -7.2247      1.00000
    233      -7.2190      1.00000
    234      -7.1484      1.00000
    235      -7.0620      1.00000
    236      -7.0278      1.00000
    237      -6.9976      1.00000
    238      -6.9324      1.00000
    239      -6.8375      1.00000
    240      -6.7946      1.00000
    241      -6.7526      1.00000
    242      -6.6809      1.00000
    243      -6.6217      1.00000
    244      -6.5783      1.00000
    245      -6.4991      1.00000
    246      -6.4765      1.00000
    247      -6.4322      1.00000
    248      -6.3819      1.00000
    249      -6.3427      1.00000
    250      -6.3134      1.00000
    251      -6.2579      1.00000
    252      -6.2330      1.00000
    253      -6.1919      1.00000
    254      -6.1615      1.00000
    255      -6.1461      1.00000
    256      -6.1124      1.00000
    257      -6.0840      1.00000
    258      -6.0653      1.00000
    259      -6.0331      1.00000
    260      -5.9836      1.00000
    261      -5.9561      1.00000
    262      -5.9042      1.00000
    263      -5.8650      1.00000
    264      -5.8383      1.00000
    265      -5.7909      1.00000
    266      -5.7768      1.00000
    267      -5.7303      1.00000
    268      -5.7132      1.00000
    269      -5.6690      1.00000
    270      -5.6516      1.00000
    271      -5.6165      1.00000
    272      -5.6009      1.00000
    273      -5.5554      1.00000
    274      -5.5366      1.00000
    275      -5.5233      1.00000
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    278      -5.4631      1.00000
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    280      -5.4113      1.00000
    281      -5.3753      1.00000
    282      -5.3503      1.00000
    283      -5.3328      1.00000
    284      -5.3265      1.00000
    285      -5.2759      1.00000
    286      -5.2578      1.00000
    287      -5.2269      1.00000
    288      -5.2174      1.00000
    289      -5.1779      1.00000
    290      -5.1333      1.00000
    291      -5.0844      1.00000
    292      -5.0612      1.00000
    293      -5.0184      1.00000
    294      -5.0080      1.00000
    295      -4.9784      1.00000
    296      -4.9341      1.00000
    297      -4.9219      1.00000
    298      -4.8980      1.00000
    299      -4.8857      1.00000
    300      -4.8759      1.00000
    301      -4.8004      1.00000
    302      -4.7845      1.00000
    303      -4.7646      1.00000
    304      -4.7186      1.00000
    305      -4.6758      1.00000
    306      -4.6446      1.00000
    307      -4.6160      1.00000
    308      -4.5784      1.00000
    309      -4.5487      1.00000
    310      -4.5041      1.00000
    311      -4.4756      1.00000
    312      -4.4415      1.00000
    313      -4.3843      1.00000
    314      -4.3600      1.00000
    315      -4.3358      1.00000
    316      -4.3233      1.00000
    317      -4.2915      1.00000
    318      -4.2379      1.00000
    319      -4.2171      1.00000
    320      -4.2156      1.00000
    321      -4.1610      1.00000
    322      -4.1525      1.00000
    323      -4.1213      1.00000
    324      -4.1131      1.00000
    325      -4.0907      1.00000
    326      -4.0803      1.00000
    327      -4.0557      1.00000
    328      -4.0275      1.00000
    329      -4.0146      1.00000
    330      -3.9479      1.00000
    331      -3.9253      1.00000
    332      -3.8900      1.00000
    333      -3.8385      1.00000
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    336      -3.7710      1.00000
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    338      -3.7077      1.00000
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    340      -3.6758      1.00000
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    342      -3.5973      1.00000
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    344      -3.5059      1.00000
    345      -3.4626      1.00000
    346      -3.4384      1.00000
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    348      -3.3935      1.00000
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    350      -3.3268      1.00000
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    357      -2.9449      1.00000
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    360      -2.8870      1.00000
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    362      -2.8237      1.00000
    363      -2.7664      1.00000
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    365      -2.7117      1.00000
    366      -2.6998      1.00000
    367      -2.6710      1.00000
    368      -2.5478      1.00000
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    370      -2.4994      1.00000
    371      -2.4551      1.00000
    372      -2.3106      1.00000
    373      -2.2890      1.00000
    374      -2.2337      1.00000
    375      -2.1147      1.00000
    376      -1.8843      1.00000
    377      -1.8448      1.00000
    378      -1.8354      1.00000
    379      -1.7676      1.00000
    380      -1.7313      1.00000
    381      -1.5745      1.00000
    382      -1.4624      1.00000
    383      -1.4396      1.00000
    384      -1.3879      1.00000
    385      -1.2845      1.00000
    386      -1.1355      1.00000
    387       3.1311      0.00000
    388       3.4748      0.00000
    389       3.9840      0.00000
    390       4.1531      0.00000
    391       4.3745      0.00000
    392       4.4199      0.00000
    393       4.6272      0.00000
    394       4.7009      0.00000
    395       4.8780      0.00000
    396       4.9151      0.00000
    397       5.1103      0.00000
    398       5.1920      0.00000
    399       5.3055      0.00000
    400       5.3437      0.00000
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    402       5.5099      0.00000
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    408       5.9095      0.00000
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    410       6.0432      0.00000
    411       6.0788      0.00000
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    413       6.1520      0.00000
    414       6.1738      0.00000
    415       6.2889      0.00000
    416       6.3466      0.00000
    417       6.3628      0.00000
    418       6.4301      0.00000
    419       6.4910      0.00000
    420       6.5043      0.00000
    421       6.5591      0.00000
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    423       6.6351      0.00000
    424       6.6429      0.00000
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    450       7.5991      0.00000
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    478       8.3990      0.00000
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    520       9.7891      0.00000
 Fermi energy:        -0.7471060001

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7597      1.00000
      2    -140.7023      1.00000
      3    -140.1237      1.00000
      4    -138.7132      1.00000
      5    -138.0007      1.00000
      6    -137.9759      1.00000
      7    -136.7658      1.00000
      8    -136.2482      1.00000
      9    -115.4756      1.00000
     10    -107.1297      1.00000
     11    -107.1057      1.00000
     12    -106.6140      1.00000
     13    -106.2787      1.00000
     14    -106.2573      1.00000
     15    -106.2364      1.00000
     16    -106.1935      1.00000
     17    -106.0785      1.00000
     18    -105.9647      1.00000
     19    -105.5006      1.00000
     20    -105.4658      1.00000
     21    -105.0699      1.00000
     22    -104.9311      1.00000
     23    -104.6955      1.00000
     24     -95.0052      1.00000
     25     -94.9760      1.00000
     26     -94.9619      1.00000
     27     -94.9234      1.00000
     28     -94.9073      1.00000
     29     -94.8387      1.00000
     30     -94.3591      1.00000
     31     -94.3445      1.00000
     32     -94.3192      1.00000
     33     -92.9883      1.00000
     34     -92.9245      1.00000
     35     -92.8685      1.00000
     36     -92.2872      1.00000
     37     -92.2726      1.00000
     38     -92.1862      1.00000
     39     -92.1748      1.00000
     40     -92.1549      1.00000
     41     -92.1488      1.00000
     42     -90.9898      1.00000
     43     -90.9808      1.00000
     44     -90.9713      1.00000
     45     -90.4744      1.00000
     46     -90.4634      1.00000
     47     -90.4558      1.00000
     48     -71.5139      1.00000
     49     -71.3255      1.00000
     50     -71.3015      1.00000
     51     -66.8855      1.00000
     52     -66.8682      1.00000
     53     -66.8539      1.00000
     54     -66.8368      1.00000
     55     -66.8251      1.00000
     56     -66.8066      1.00000
     57     -66.3739      1.00000
     58     -66.3439      1.00000
     59     -66.3083      1.00000
     60     -66.0433      1.00000
     61     -66.0147      1.00000
     62     -66.0124      1.00000
     63     -65.9903      1.00000
     64     -65.9741      1.00000
     65     -65.9716      1.00000
     66     -65.9654      1.00000
     67     -65.9639      1.00000
     68     -65.9537      1.00000
     69     -65.9477      1.00000
     70     -65.9341      1.00000
     71     -65.8639      1.00000
     72     -65.8474      1.00000
     73     -65.8208      1.00000
     74     -65.7514      1.00000
     75     -65.7489      1.00000
     76     -65.6953      1.00000
     77     -65.6362      1.00000
     78     -65.2498      1.00000
     79     -65.2480      1.00000
     80     -65.2240      1.00000
     81     -65.2144      1.00000
     82     -65.1991      1.00000
     83     -65.1318      1.00000
     84     -64.8437      1.00000
     85     -64.8055      1.00000
     86     -64.7465      1.00000
     87     -64.6944      1.00000
     88     -64.6638      1.00000
     89     -64.6208      1.00000
     90     -64.4687      1.00000
     91     -64.4306      1.00000
     92     -64.3741      1.00000
     93     -25.9291      1.00000
     94     -25.8976      1.00000
     95     -25.3200      1.00000
     96     -25.0714      1.00000
     97     -24.9554      1.00000
     98     -24.7717      1.00000
     99     -24.7676      1.00000
    100     -24.7434      1.00000
    101     -24.6414      1.00000
    102     -24.5058      1.00000
    103     -24.0838      1.00000
    104     -24.0462      1.00000
    105     -23.8726      1.00000
    106     -23.6954      1.00000
    107     -23.6424      1.00000
    108     -23.4757      1.00000
    109     -23.4246      1.00000
    110     -23.3454      1.00000
    111     -23.2058      1.00000
    112     -23.1521      1.00000
    113     -23.0688      1.00000
    114     -23.0654      1.00000
    115     -22.9626      1.00000
    116     -22.8994      1.00000
    117     -22.7906      1.00000
    118     -22.7807      1.00000
    119     -22.7340      1.00000
    120     -22.6037      1.00000
    121     -22.5125      1.00000
    122     -22.4283      1.00000
    123     -22.2981      1.00000
    124     -22.2938      1.00000
    125     -22.2336      1.00000
    126     -22.2002      1.00000
    127     -22.1774      1.00000
    128     -22.1627      1.00000
    129     -22.0779      1.00000
    130     -21.9837      1.00000
    131     -21.9113      1.00000
    132     -21.8778      1.00000
    133     -21.8559      1.00000
    134     -21.7926      1.00000
    135     -21.7524      1.00000
    136     -21.7428      1.00000
    137     -21.6947      1.00000
    138     -21.6470      1.00000
    139     -21.5967      1.00000
    140     -21.4715      1.00000
    141     -21.3457      1.00000
    142     -21.1756      1.00000
    143     -21.1456      1.00000
    144     -21.0605      1.00000
    145     -20.9981      1.00000
    146     -20.9541      1.00000
    147     -20.9250      1.00000
    148     -20.8612      1.00000
    149     -20.7959      1.00000
    150     -20.7292      1.00000
    151     -20.5997      1.00000
    152     -20.3631      1.00000
    153     -20.3452      1.00000
    154     -19.9734      1.00000
    155     -19.8928      1.00000
    156     -19.7927      1.00000
    157     -19.7920      1.00000
    158     -19.5661      1.00000
    159     -19.2859      1.00000
    160     -19.1443      1.00000
    161     -18.9427      1.00000
    162     -18.7033      1.00000
    163     -18.6361      1.00000
    164     -18.5036      1.00000
    165     -14.4580      1.00000
    166     -14.3999      1.00000
    167     -13.5333      1.00000
    168     -13.2620      1.00000
    169     -12.8298      1.00000
    170     -12.4516      1.00000
    171     -12.3192      1.00000
    172     -12.2642      1.00000
    173     -12.0261      1.00000
    174     -11.8948      1.00000
    175     -11.6204      1.00000
    176     -11.5673      1.00000
    177     -11.4603      1.00000
    178     -11.1767      1.00000
    179     -11.1042      1.00000
    180     -11.0594      1.00000
    181     -10.7505      1.00000
    182     -10.5733      1.00000
    183     -10.5569      1.00000
    184     -10.4453      1.00000
    185     -10.4176      1.00000
    186     -10.2893      1.00000
    187     -10.2457      1.00000
    188     -10.0532      1.00000
    189      -9.9224      1.00000
    190      -9.8445      1.00000
    191      -9.7716      1.00000
    192      -9.7167      1.00000
    193      -9.6752      1.00000
    194      -9.6230      1.00000
    195      -9.5195      1.00000
    196      -9.4622      1.00000
    197      -9.3834      1.00000
    198      -9.3186      1.00000
    199      -9.1776      1.00000
    200      -9.1148      1.00000
    201      -9.0271      1.00000
    202      -8.9441      1.00000
    203      -8.9033      1.00000
    204      -8.8530      1.00000
    205      -8.7857      1.00000
    206      -8.7438      1.00000
    207      -8.7029      1.00000
    208      -8.6399      1.00000
    209      -8.4933      1.00000
    210      -8.4712      1.00000
    211      -8.3812      1.00000
    212      -8.3443      1.00000
    213      -8.3103      1.00000
    214      -8.2664      1.00000
    215      -8.1675      1.00000
    216      -8.0706      1.00000
    217      -8.0176      1.00000
    218      -7.9605      1.00000
    219      -7.9175      1.00000
    220      -7.8978      1.00000
    221      -7.8612      1.00000
    222      -7.8180      1.00000
    223      -7.6918      1.00000
    224      -7.6351      1.00000
    225      -7.5850      1.00000
    226      -7.5233      1.00000
    227      -7.4841      1.00000
    228      -7.4328      1.00000
    229      -7.3516      1.00000
    230      -7.2825      1.00000
    231      -7.2558      1.00000
    232      -7.2211      1.00000
    233      -7.1619      1.00000
    234      -7.1278      1.00000
    235      -7.0471      1.00000
    236      -7.0220      1.00000
    237      -6.9732      1.00000
    238      -6.9205      1.00000
    239      -6.8190      1.00000
    240      -6.7575      1.00000
    241      -6.7425      1.00000
    242      -6.6729      1.00000
    243      -6.6127      1.00000
    244      -6.5773      1.00000
    245      -6.4838      1.00000
    246      -6.4739      1.00000
    247      -6.4302      1.00000
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    250      -6.3106      1.00000
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    253      -6.1887      1.00000
    254      -6.1607      1.00000
    255      -6.1325      1.00000
    256      -6.1049      1.00000
    257      -6.0682      1.00000
    258      -6.0604      1.00000
    259      -6.0323      1.00000
    260      -5.9829      1.00000
    261      -5.9540      1.00000
    262      -5.8961      1.00000
    263      -5.8608      1.00000
    264      -5.8367      1.00000
    265      -5.7854      1.00000
    266      -5.7663      1.00000
    267      -5.7264      1.00000
    268      -5.7059      1.00000
    269      -5.6676      1.00000
    270      -5.6507      1.00000
    271      -5.6146      1.00000
    272      -5.5964      1.00000
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    276      -5.4958      1.00000
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    280      -5.4109      1.00000
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    290      -5.1303      1.00000
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    295      -4.9766      1.00000
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    300      -4.8746      1.00000
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    463       8.0274      0.00000
    464       8.0790      0.00000
    465       8.1272      0.00000
    466       8.1515      0.00000
    467       8.1761      0.00000
    468       8.2261      0.00000
    469       8.2364      0.00000
    470       8.2617      0.00000
    471       8.2849      0.00000
    472       8.2943      0.00000
    473       8.3050      0.00000
    474       8.3590      0.00000
    475       8.3784      0.00000
    476       8.4050      0.00000
    477       8.4313      0.00000
    478       8.4783      0.00000
    479       8.4833      0.00000
    480       8.4939      0.00000
    481       8.5398      0.00000
    482       8.5497      0.00000
    483       8.5620      0.00000
    484       8.6052      0.00000
    485       8.7016      0.00000
    486       8.7017      0.00000
    487       8.7265      0.00000
    488       8.7530      0.00000
    489       8.7676      0.00000
    490       8.7749      0.00000
    491       8.8229      0.00000
    492       8.8678      0.00000
    493       8.8876      0.00000
    494       8.9206      0.00000
    495       8.9448      0.00000
    496       8.9991      0.00000
    497       9.0405      0.00000
    498       9.0556      0.00000
    499       9.0882      0.00000
    500       9.1025      0.00000
    501       9.1218      0.00000
    502       9.1537      0.00000
    503       9.2197      0.00000
    504       9.2459      0.00000
    505       9.2633      0.00000
    506       9.3042      0.00000
    507       9.3548      0.00000
    508       9.3689      0.00000
    509       9.4053      0.00000
    510       9.4291      0.00000
    511       9.4722      0.00000
    512       9.5067      0.00000
    513       9.5663      0.00000
    514       9.5871      0.00000
    515       9.6298      0.00000
    516       9.6519      0.00000
    517       9.6756      0.00000
    518       9.6939      0.00000
    519       9.7666      0.00000
    520       9.8132      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.895  16.349 -16.492   0.142  -0.020  -0.025   0.125  -0.018
 16.349   3.732  -6.555  -0.020   0.003   0.003  -0.018   0.004
-16.492  -6.555  15.568   0.028  -0.010  -0.014   0.012  -0.003
  0.142  -0.020   0.028 -74.249  -0.010  -0.008 -64.708  -0.003
 -0.020   0.003  -0.010  -0.010 -74.256  -0.004  -0.003 -64.734
 -0.025   0.003  -0.014  -0.008  -0.004 -74.236  -0.001  -0.002
  0.125  -0.018   0.012 -64.708  -0.003  -0.001 -56.446   0.001
 -0.018   0.004  -0.003  -0.003 -64.734  -0.002   0.001 -56.485
 -0.022   0.003  -0.006  -0.001  -0.002 -64.717   0.003  -0.000
  0.077  -0.015  -0.002   7.847  -0.049  -0.056   4.363  -0.053
 -0.017   0.003   0.019  -0.049   8.030  -0.015  -0.053   4.566
 -0.014   0.007   0.014  -0.056  -0.015   8.033  -0.061  -0.017
 -0.003   0.027  -0.017  -0.022  -0.004   0.112  -0.020  -0.004
 -0.005   0.023  -0.016  -0.019   0.111  -0.004  -0.017   0.097
 -0.015  -0.026   0.019  -0.067  -0.014   0.009  -0.059  -0.011
 -0.003   0.007  -0.003  -0.004  -0.012  -0.012  -0.004  -0.010
 -0.004  -0.044   0.036  -0.115   0.004  -0.006  -0.100   0.004
  0.060  -0.011  -0.105   0.009  -0.002  -0.083   0.010  -0.001
  0.054  -0.010  -0.090   0.010  -0.083  -0.002   0.011  -0.074
 -0.047   0.011   0.107   0.046   0.015  -0.005   0.041   0.014
  0.020  -0.002  -0.033  -0.002   0.010   0.011  -0.001   0.010
 -0.091   0.020   0.169   0.080   0.001   0.010   0.072  -0.000
 -0.104  -0.042   0.045  -0.003   0.006   0.046   0.001   0.006
 -0.090  -0.035   0.038  -0.005   0.047   0.006  -0.002   0.037
  0.095   0.042  -0.048  -0.021  -0.017   0.005  -0.017  -0.016
 -0.031  -0.013   0.013   0.006  -0.013  -0.014   0.006  -0.011
  0.167   0.066  -0.076  -0.037  -0.004  -0.019  -0.030  -0.005
 -0.003   0.001   0.008  -0.037  -0.003   0.012  -0.026  -0.002
 -0.005  -0.001   0.011   0.008   0.013   0.011   0.005   0.008
 -0.002   0.000   0.007  -0.032   0.010  -0.006  -0.022   0.006
  0.002   0.001  -0.006  -0.015  -0.020  -0.004  -0.010  -0.014
  0.001   0.000  -0.003  -0.006   0.003  -0.009  -0.004   0.002
  0.003   0.001  -0.007  -0.018  -0.021   0.001  -0.012  -0.015
  0.006   0.001  -0.014  -0.026  -0.003  -0.028  -0.018  -0.002
  0.004   0.001  -0.007   0.052   0.008  -0.001   0.058   0.007
  0.009   0.006  -0.001  -0.013  -0.010  -0.007  -0.013  -0.015
  0.004   0.001  -0.005   0.048  -0.000   0.009   0.052  -0.007
 -0.004  -0.003   0.000   0.021   0.023   0.006   0.023   0.029
 -0.002  -0.002  -0.001   0.009   0.000   0.011   0.010  -0.002
 -0.007  -0.005  -0.000   0.026   0.019   0.004   0.028   0.026
 -0.012  -0.008  -0.000   0.039   0.007   0.025   0.042   0.006
 pseudopotential strength for first ion, spin component:           2
-79.895  16.348 -16.491   0.142  -0.020  -0.023   0.125  -0.018
 16.348   3.732  -6.554  -0.020   0.003   0.002  -0.017   0.004
-16.491  -6.554  15.574   0.028  -0.010  -0.013   0.011  -0.003
  0.142  -0.020   0.028 -74.247  -0.008  -0.010 -64.706  -0.002
 -0.020   0.003  -0.010  -0.008 -74.255  -0.004  -0.002 -64.733
 -0.023   0.002  -0.013  -0.010  -0.004 -74.232  -0.002  -0.002
  0.125  -0.017   0.011 -64.706  -0.002  -0.002 -56.445   0.002
 -0.018   0.004  -0.003  -0.002 -64.733  -0.002   0.002 -56.484
 -0.021   0.002  -0.005  -0.002  -0.002 -64.712   0.003  -0.000
  0.076  -0.015  -0.004   7.850  -0.048  -0.060   4.366  -0.053
 -0.017   0.003   0.019  -0.048   8.031  -0.017  -0.053   4.567
 -0.011   0.007   0.014  -0.060  -0.017   8.034  -0.065  -0.019
 -0.004   0.029  -0.021  -0.020  -0.003   0.112  -0.018  -0.003
 -0.004   0.023  -0.015  -0.019   0.110  -0.003  -0.017   0.096
 -0.016  -0.025   0.019  -0.067  -0.014   0.008  -0.058  -0.011
 -0.003   0.008  -0.004  -0.003  -0.011  -0.011  -0.003  -0.009
 -0.003  -0.044   0.034  -0.114   0.004  -0.006  -0.100   0.004
  0.063  -0.012  -0.106   0.006  -0.003  -0.083   0.007  -0.002
  0.053  -0.010  -0.091   0.010  -0.083  -0.003   0.011  -0.074
 -0.045   0.011   0.108   0.046   0.015  -0.004   0.041   0.014
  0.021  -0.003  -0.034  -0.003   0.009   0.011  -0.002   0.009
 -0.092   0.020   0.168   0.078   0.000   0.010   0.071  -0.000
 -0.109  -0.043   0.045   0.001   0.006   0.046   0.004   0.007
 -0.089  -0.036   0.038  -0.005   0.047   0.006  -0.002   0.037
  0.094   0.042  -0.048  -0.021  -0.017   0.004  -0.016  -0.016
 -0.033  -0.013   0.013   0.006  -0.011  -0.014   0.007  -0.010
  0.166   0.066  -0.074  -0.036  -0.004  -0.019  -0.029  -0.005
 -0.003   0.001   0.009  -0.035  -0.002   0.013  -0.024  -0.001
 -0.005  -0.001   0.012   0.008   0.013   0.012   0.006   0.009
 -0.003   0.000   0.007  -0.032   0.010  -0.007  -0.022   0.006
  0.002   0.001  -0.006  -0.015  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.003  -0.007   0.003  -0.009  -0.005   0.002
  0.003   0.001  -0.007  -0.017  -0.021   0.002  -0.012  -0.014
  0.006   0.001  -0.015  -0.026  -0.003  -0.029  -0.019  -0.002
  0.004   0.001  -0.007   0.045   0.005  -0.004   0.051   0.004
  0.008   0.006  -0.001  -0.014  -0.010  -0.011  -0.015  -0.016
  0.004   0.001  -0.005   0.048  -0.001   0.010   0.052  -0.007
 -0.004  -0.003  -0.000   0.022   0.024   0.007   0.024   0.030
 -0.002  -0.002  -0.001   0.010   0.001   0.013   0.011  -0.002
 -0.007  -0.005  -0.001   0.023   0.018   0.004   0.026   0.026
 -0.012  -0.009  -0.000   0.039   0.007   0.030   0.042   0.007
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.001   0.004   0.002   0.000   0.000  -0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.001   1.010   0.003  -0.293   0.113   0.083   0.313  -0.124  -0.091  -0.008   0.003   0.002  -0.231  -0.192   0.233  -0.066
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.293  -0.001   4.217   0.437   0.514  -2.396  -0.469  -0.552   0.057   0.010   0.012  -0.120  -0.077  -0.004  -0.066
  0.000   0.113   0.000   0.437   2.342   0.148  -0.469  -0.383  -0.160   0.010   0.011   0.003  -0.033   0.037   0.035   0.025
  0.000   0.083   0.001   0.514   0.148   2.449  -0.552  -0.160  -0.498   0.012   0.003   0.014   0.068  -0.026  -0.010   0.039
 -0.002   0.313   0.001  -2.396  -0.469  -0.552   2.590   0.504   0.591  -0.061  -0.011  -0.014   0.130   0.083   0.005   0.072
 -0.000  -0.124  -0.000  -0.469  -0.383  -0.160   0.504   0.432   0.172  -0.011  -0.011  -0.004   0.036  -0.040  -0.038  -0.027
 -0.000  -0.091  -0.001  -0.552  -0.160  -0.498   0.591   0.172   0.556  -0.014  -0.004  -0.014  -0.075   0.028   0.011  -0.042
 -0.000  -0.008  -0.000   0.057   0.010   0.012  -0.061  -0.011  -0.014   0.001   0.000   0.000  -0.004  -0.003  -0.001  -0.002
  0.000   0.003   0.000   0.010   0.011   0.003  -0.011  -0.011  -0.004   0.000   0.000   0.000  -0.001   0.001   0.001   0.001
  0.000   0.002   0.000   0.012   0.003   0.014  -0.014  -0.004  -0.014   0.000   0.000   0.000   0.003  -0.001  -0.000   0.001
 -0.001  -0.231   0.001  -0.120  -0.033   0.068   0.130   0.036  -0.075  -0.004  -0.001   0.003   1.981  -0.035   0.044  -0.012
 -0.001  -0.192   0.001  -0.077   0.037  -0.026   0.083  -0.040   0.028  -0.003   0.001  -0.001  -0.035   1.995   0.041  -0.005
  0.001   0.233  -0.001  -0.004   0.035  -0.010   0.005  -0.038   0.011  -0.001   0.001  -0.000   0.044   0.041   1.967   0.014
 -0.000  -0.066   0.000  -0.066   0.025   0.039   0.072  -0.027  -0.042  -0.002   0.001   0.001  -0.012  -0.005   0.014   2.002
  0.002   0.367  -0.002  -0.046   0.018   0.041   0.051  -0.020  -0.045  -0.003   0.001   0.002   0.064   0.057  -0.075   0.015
 -0.001   0.060   0.000   0.033   0.017  -0.001  -0.036  -0.018   0.001   0.001   0.000  -0.000  -0.017   0.008  -0.010   0.001
 -0.001   0.050   0.000   0.020   0.003   0.017  -0.022  -0.003  -0.018   0.001   0.000   0.000   0.008  -0.019  -0.012  -0.002
  0.001  -0.062  -0.000   0.042   0.001  -0.004  -0.047  -0.002   0.005   0.001   0.000  -0.000  -0.010  -0.012  -0.006  -0.003
 -0.000   0.019   0.000   0.021   0.012   0.011  -0.023  -0.014  -0.012   0.001   0.000   0.000   0.001  -0.002  -0.003  -0.012
  0.001  -0.103  -0.001   0.085   0.001   0.001  -0.094  -0.002  -0.002   0.002   0.000   0.000  -0.016  -0.014   0.018  -0.002
 -0.000   0.008   0.000   0.005   0.002   0.000  -0.005  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.001   0.000
 -0.000   0.007   0.000   0.003   0.001   0.002  -0.003  -0.001  -0.003   0.000   0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.009  -0.000   0.006   0.000  -0.001  -0.006  -0.000   0.001   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
 -0.000   0.003   0.000   0.003   0.002   0.002  -0.003  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.014  -0.000   0.012   0.000   0.000  -0.013  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002  -0.000
  0.000  -0.027  -0.000   0.097   0.012  -0.001  -0.093  -0.012  -0.005   0.002   0.000   0.000  -0.011  -0.005   0.006  -0.002
  0.001  -0.008  -0.000  -0.034  -0.023  -0.023   0.035   0.019   0.020  -0.001  -0.000  -0.000  -0.005  -0.003   0.002  -0.003
  0.000  -0.019  -0.000   0.083  -0.004   0.018  -0.080  -0.001  -0.017   0.002  -0.000   0.000  -0.003  -0.005   0.001  -0.000
 -0.000   0.002   0.000   0.049   0.030   0.015  -0.049  -0.025  -0.015   0.001   0.001   0.000   0.000   0.003  -0.005   0.003
 -0.000  -0.002   0.000   0.017  -0.003   0.013  -0.017   0.001  -0.011   0.000  -0.000   0.000   0.002   0.001  -0.004  -0.005
 -0.001  -0.004  -0.000   0.054   0.033   0.008  -0.053  -0.027  -0.010   0.001   0.001   0.000  -0.000   0.003  -0.000  -0.007
 -0.001  -0.002   0.000   0.079   0.015   0.050  -0.077  -0.016  -0.043   0.002   0.000   0.001   0.006  -0.000   0.002  -0.002
  0.000  -0.001  -0.000   0.009   0.001  -0.002  -0.006  -0.001  -0.001   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003  -0.003  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.001  -0.000   0.008  -0.002   0.002  -0.005  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001   0.002   0.000
 -0.000   0.000   0.000   0.004   0.004   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.000
 -0.000  -0.000  -0.000   0.002  -0.001   0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.001   0.000  -0.001
 -0.000   0.000   0.000   0.007   0.001   0.006  -0.005  -0.001  -0.002   0.000   0.000   0.000  -0.002  -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   0.008  -0.000   0.010   0.002   0.002  -0.011  -0.002  -0.002   0.000   0.000   0.000   0.008   0.000  -0.001   0.004
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.010  -0.000   0.015   0.003   0.002  -0.016  -0.003  -0.002   0.000   0.000   0.000   0.009   0.001  -0.001   0.004
  0.000   0.002  -0.000   0.003   0.000  -0.000  -0.003  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
  0.000   0.002  -0.000   0.002  -0.000  -0.001  -0.002  -0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.000  -0.011   0.000  -0.016  -0.003  -0.002   0.017   0.003   0.003  -0.000  -0.000  -0.000  -0.010  -0.001   0.001  -0.004
 -0.000  -0.002   0.000  -0.003  -0.000  -0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000  -0.002
 -0.000  -0.002   0.000  -0.002  -0.000   0.000   0.003   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   0.008  -0.000   0.009   0.001   0.001  -0.010  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.001   0.002
  0.000   0.000   0.000   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.000  -0.001   0.000  -0.001   0.000  -0.001   0.001  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.004  -0.000   0.004   0.001   0.000  -0.004  -0.002  -0.000   0.000   0.000   0.000   0.002   0.000  -0.000   0.001
  0.000   0.003  -0.000   0.002   0.000   0.001  -0.003  -0.000  -0.001   0.000   0.000   0.000   0.001   0.001  -0.001   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  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   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      0.0040: real time      0.0041
    FORNL :  cpu time      0.2492: real time      0.2498
    STRESS:  cpu time      2.7203: real time      2.7267
    FORCOR:  cpu time      0.4729: real time      0.4740
    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  1004.77899  1004.77899  1004.77899
  Ewald    1430.14266 -1385.44436 -5905.90709  -964.18283   624.39058 -1839.86437
  Hartree 24244.81458 21623.30181 17943.84563  -988.24272   521.16558 -1850.48634
  E(xc)   -4578.65527 -4578.81441 -4577.24879    -0.17384     0.19915    -0.31184
  Local  -41079.70921-35615.40075-27448.96338  1960.58625 -1140.99696  3692.15095
  n-local   450.98002   441.81786   417.65575     4.48419    -3.03215     1.13192
  augment  3757.05247  3749.99441  3759.17797    -1.83982    -1.67354    -1.35553
  Kinetic 14767.23156 14768.39746 14799.00643    -7.73751    -2.07421    -3.99191
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.36420     8.63101    -7.65449     2.89372    -2.02154    -2.72712
  in kB      -2.36597     6.07002    -5.38325     2.03510    -1.42171    -1.91792
  external pressure =       -0.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2278.15
      direct lattice vectors                 reciprocal lattice vectors
    13.960058589  0.115754295  0.153992348     0.071293489  0.041852625 -0.000687764
    -6.876273733 11.711668426 -0.101034191    -0.000707631  0.084971852  0.000277373
     0.159583131 -0.043941468 13.868370766    -0.000796788  0.000154314  0.072116181

  length of vectors
    13.961387772 13.581477302 13.869358505     0.082673314  0.084975251  0.072120748


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.456E+03 0.109E+03 -.963E+03   0.457E+03 -.993E+02 0.962E+03   -.129E+01 -.100E+02 0.742E+00
   0.242E+03 -.512E+02 0.284E+03   -.240E+03 0.559E+02 -.278E+03   -.209E+01 -.451E+01 -.636E+01
   -.168E+02 -.285E+03 -.244E+03   0.178E+02 0.294E+03 0.252E+03   -.946E+00 -.910E+01 -.734E+01
   -.983E+02 -.209E+03 0.188E+03   0.102E+03 0.214E+03 -.187E+03   -.319E+01 -.481E+01 -.103E+01
   0.879E+03 0.611E+03 0.554E+02   -.886E+03 -.619E+03 -.615E+02   0.654E+01 0.713E+01 0.652E+01
   -.533E+02 -.266E+03 -.289E+03   0.509E+02 0.266E+03 0.291E+03   0.236E+01 0.114E+00 -.124E+01
   0.354E+03 0.868E+02 -.209E+03   -.345E+03 -.950E+02 0.206E+03   -.966E+01 0.819E+01 0.267E+01
   -.130E+02 0.304E+03 0.322E+03   0.358E+01 -.298E+03 -.314E+03   0.909E+01 -.646E+01 -.758E+01
   -.187E+02 0.359E+03 0.247E+03   0.190E+02 -.359E+03 -.245E+03   -.648E+00 -.690E+00 -.231E+01
   -.200E+03 -.152E+03 0.140E+03   0.200E+03 0.145E+03 -.141E+03   0.504E+00 0.781E+01 0.125E+01
   0.457E+02 0.270E+03 0.230E+03   -.359E+02 -.275E+03 -.226E+03   -.999E+01 0.461E+01 -.383E+01
   -.270E+03 0.416E+02 -.285E+03   0.268E+03 -.462E+02 0.277E+03   0.202E+01 0.466E+01 0.717E+01
   0.195E+01 -.268E+03 -.147E+03   -.592E+01 0.266E+03 0.151E+03   0.398E+01 0.236E+01 -.344E+01
   -.449E+02 0.265E+03 0.235E+03   0.389E+02 -.261E+03 -.234E+03   0.581E+01 -.414E+01 -.151E+01
   -.225E+03 -.239E+03 0.200E+03   0.223E+03 0.235E+03 -.203E+03   0.234E+01 0.462E+01 0.307E+01
   -.367E+02 0.266E+03 0.371E+03   0.400E+02 -.271E+03 -.370E+03   -.331E+01 0.423E+01 -.292E+00
   -.182E+03 0.257E+02 -.229E+03   0.181E+03 -.276E+02 0.233E+03   0.124E+01 0.205E+01 -.393E+01
   -.336E+03 0.120E+03 -.229E+03   0.338E+03 -.123E+03 0.221E+03   -.181E+01 0.262E+01 0.822E+01
   0.235E+03 -.178E+02 0.218E+03   -.236E+03 0.195E+02 -.208E+03   0.601E+00 -.183E+01 -.101E+02
   0.253E+03 -.102E+03 0.937E+02   -.251E+03 0.106E+03 -.100E+03   -.195E+01 -.430E+01 0.695E+01
   -.274E+02 -.285E+03 -.236E+03   0.166E+02 0.285E+03 0.237E+03   0.108E+02 0.100E+00 -.121E+01
   0.156E+03 0.195E+03 -.175E+03   -.160E+03 -.187E+03 0.178E+03   0.347E+01 -.745E+01 -.268E+01
   -.312E+02 -.271E+03 -.233E+03   0.344E+02 0.274E+03 0.227E+03   -.328E+01 -.219E+01 0.548E+01
   0.115E+03 0.226E+02 -.736E+02   -.116E+03 -.175E+02 0.730E+02   0.518E+00 -.531E+01 0.112E+01
   0.516E+02 0.141E+03 -.229E+02   -.489E+02 -.146E+03 0.201E+02   -.280E+01 0.829E+01 0.146E+00
   -.674E+02 -.189E+03 -.553E+02   0.706E+02 0.185E+03 0.559E+02   -.314E+01 0.494E+01 -.702E+00
   0.667E+02 -.709E+02 0.110E+03   -.677E+02 0.713E+02 -.108E+03   0.176E+00 -.841E+00 -.198E+01
   0.729E+02 -.112E+03 0.135E+03   -.721E+02 0.113E+03 -.141E+03   -.465E+00 -.233E+01 0.543E+01
   -.685E+02 0.571E+02 -.118E+03   0.701E+02 -.555E+02 0.124E+03   0.204E+00 -.144E+01 -.605E+01
   -.112E+03 0.921E+02 -.108E+03   0.112E+03 -.910E+02 0.106E+03   0.418E+00 -.112E+01 0.221E+01
   -.707E+02 0.985E+02 -.103E+03   0.708E+02 -.996E+02 0.101E+03   0.140E+01 0.209E+01 0.183E+01
   0.933E+02 0.740E+02 0.773E+02   -.983E+02 -.740E+02 -.741E+02   0.611E+01 -.454E+00 -.219E+01
   -.108E+03 -.461E+02 0.888E+02   0.105E+03 0.500E+02 -.868E+02   0.365E+01 -.410E+01 -.185E+01
   -.121E+03 -.380E+02 0.807E+02   0.126E+03 0.358E+02 -.799E+02   -.537E+01 0.228E+01 -.663E+00
   -.113E+03 -.512E+02 0.933E+02   0.113E+03 0.524E+02 -.937E+02   -.102E+01 -.197E+01 0.695E+00
   0.806E+02 -.706E+02 0.113E+03   -.800E+02 0.646E+02 -.118E+03   -.227E+01 0.709E+01 0.426E+01
   0.100E+03 0.656E+02 -.539E+02   -.987E+02 -.664E+02 0.583E+02   -.243E+01 0.174E+01 -.467E+01
   -.971E+02 0.213E+03 -.163E+03   0.132E+03 -.216E+03 0.167E+03   -.347E+02 0.233E+01 -.400E+01
   -.186E+03 0.225E+03 -.835E+02   0.201E+03 -.242E+03 0.778E+02   -.155E+02 0.164E+02 0.562E+01
   0.801E+02 -.158E+03 -.296E+03   -.623E+02 0.167E+03 0.321E+03   -.180E+02 -.972E+01 -.250E+02
   -.125E+03 -.144E+03 0.337E+03   0.150E+03 0.140E+03 -.359E+03   -.245E+02 0.380E+01 0.215E+02
   0.189E+03 0.524E+02 0.324E+03   -.184E+03 -.427E+02 -.351E+03   -.531E+01 -.988E+01 0.274E+02
   -.612E+02 -.422E+02 -.275E+03   0.850E+02 0.579E+02 0.299E+03   -.232E+02 -.157E+02 -.234E+02
   -.982E+02 -.105E+03 0.275E+03   0.128E+03 0.858E+02 -.287E+03   -.295E+02 0.188E+02 0.122E+02
   -.881E+02 -.230E+03 -.231E+03   0.100E+03 0.248E+03 0.236E+03   -.124E+02 -.178E+02 -.551E+01
   0.188E+03 -.199E+03 0.119E+03   -.206E+03 0.215E+03 -.117E+03   0.177E+02 -.165E+02 -.216E+01
   0.169E+03 -.223E+03 0.153E+03   -.184E+03 0.244E+03 -.152E+03   0.152E+02 -.199E+02 -.105E+01
   -.173E+03 -.225E+03 -.403E+03   0.171E+03 0.211E+03 0.438E+03   0.197E+01 0.131E+02 -.353E+02
   -.709E+02 -.168E+03 0.356E+03   0.912E+02 0.156E+03 -.377E+03   -.212E+02 0.135E+02 0.220E+02
   0.911E+02 0.994E+02 -.330E+03   -.112E+03 -.837E+02 0.353E+03   0.205E+02 -.152E+02 -.231E+02
   -.597E+02 0.151E+03 0.259E+03   0.343E+02 -.164E+03 -.275E+03   0.250E+02 0.130E+02 0.165E+02
   0.391E+02 0.132E+03 -.355E+03   -.594E+02 -.124E+03 0.381E+03   0.204E+02 -.887E+01 -.259E+02
   -.165E+03 0.158E+03 0.313E+03   0.160E+03 -.172E+03 -.336E+03   0.504E+01 0.137E+02 0.234E+02
   0.101E+03 0.133E+03 -.314E+03   -.119E+03 -.122E+03 0.338E+03   0.173E+02 -.110E+02 -.236E+02
   -.517E+02 0.147E+03 0.319E+03   0.319E+02 -.161E+03 -.344E+03   0.200E+02 0.136E+02 0.243E+02
   -.109E+02 -.253E+03 -.273E+02   0.106E+00 0.262E+03 0.324E+02   0.109E+02 -.932E+01 -.521E+01
   -.885E+02 -.165E+03 -.170E+03   0.864E+02 0.170E+03 0.182E+03   0.218E+01 -.474E+01 -.120E+02
   0.399E+03 -.713E+02 0.182E+03   -.429E+03 0.591E+02 -.189E+03   0.300E+02 0.121E+02 0.704E+01
   -.111E+03 0.366E+03 -.207E+02   0.134E+03 -.383E+03 0.336E+02   -.231E+02 0.172E+02 -.129E+02
   -.335E+03 -.391E+03 0.537E+02   0.343E+03 0.425E+03 -.519E+02   -.880E+01 -.342E+02 -.181E+01
   0.309E+03 0.179E+03 0.165E+03   -.334E+03 -.212E+03 -.167E+03   0.246E+02 0.307E+02 0.332E+01
   -.174E+03 0.235E+03 0.111E+03   0.211E+03 -.241E+03 -.116E+03   -.377E+02 0.606E+01 0.434E+01
   0.424E+03 -.216E+02 -.193E+03   -.445E+03 0.204E+02 0.208E+03   0.204E+02 0.116E+01 -.144E+02
   -.575E+02 0.422E+03 -.741E+02   0.778E+02 -.440E+03 0.951E+02   -.208E+02 0.186E+02 -.214E+02
   0.205E+01 -.358E+03 0.121E+03   -.202E+02 0.374E+03 -.145E+03   0.184E+02 -.162E+02 0.237E+02
   -.363E+03 0.679E+02 -.297E+02   0.389E+03 -.532E+02 0.174E+02   -.265E+02 -.148E+02 0.123E+02
   0.132E+03 -.398E+03 0.357E+02   -.161E+03 0.415E+03 -.474E+02   0.304E+02 -.162E+02 0.120E+02
   0.652E+02 -.336E+03 0.730E+02   -.907E+02 0.351E+03 -.924E+02   0.265E+02 -.144E+02 0.201E+02
   -.299E+03 -.109E+03 -.212E+03   0.317E+03 0.141E+03 0.221E+03   -.173E+02 -.317E+02 -.993E+01
   -.386E+03 0.331E+02 -.325E+02   0.413E+03 -.141E+02 0.219E+02   -.273E+02 -.190E+02 0.106E+02
   0.311E+03 0.967E+02 -.150E+03   -.299E+03 -.110E+03 0.159E+03   -.128E+02 0.141E+02 -.870E+01
   0.586E+02 0.208E+03 0.110E+03   -.573E+02 -.213E+03 -.119E+03   -.142E+01 0.481E+01 0.861E+01
   0.225E+02 0.174E+03 0.155E+03   -.410E+02 -.163E+03 -.154E+03   0.192E+02 -.110E+02 -.164E+01
   -.768E+02 -.236E+03 -.416E+03   0.861E+02 0.244E+03 0.438E+03   -.957E+01 -.839E+01 -.225E+02
   -.841E+02 -.281E+03 -.406E+03   0.867E+02 0.294E+03 0.425E+03   -.266E+01 -.128E+02 -.197E+02
   0.169E+03 0.137E+03 -.317E+03   -.195E+03 -.120E+03 0.340E+03   0.262E+02 -.173E+02 -.229E+02
   0.255E+02 0.125E+03 0.327E+03   -.502E+02 -.130E+03 -.353E+03   0.244E+02 0.431E+01 0.249E+02
   0.144E+02 -.204E+03 0.391E+03   -.111E+02 0.200E+03 -.422E+03   -.333E+01 0.418E+01 0.308E+02
   0.148E+03 0.391E+03 -.242E+03   -.154E+03 -.389E+03 0.266E+03   0.624E+01 -.145E+01 -.247E+02
   0.517E+02 0.321E+03 0.364E+03   -.551E+02 -.335E+03 -.382E+03   0.407E+01 0.140E+02 0.181E+02
   0.277E+03 0.112E+02 -.289E+03   -.285E+03 -.357E+02 0.315E+03   0.831E+01 0.238E+02 -.252E+02
   -.128E+03 -.111E+03 0.332E+03   0.148E+03 0.885E+02 -.356E+03   -.202E+02 0.225E+02 0.234E+02
   -.194E+03 -.173E+03 0.371E+03   0.217E+03 0.165E+03 -.401E+03   -.229E+02 0.805E+01 0.298E+02
   -.112E+02 -.416E+03 -.244E+03   0.352E+02 0.444E+03 0.257E+03   -.241E+02 -.278E+02 -.133E+02
   0.658E+02 0.295E+03 0.481E+03   -.713E+02 -.309E+03 -.505E+03   0.580E+01 0.141E+02 0.243E+02
   0.206E+03 -.188E+02 0.269E+03   -.204E+03 0.438E+02 -.280E+03   -.160E+01 -.242E+02 0.112E+02
   -.160E+03 0.344E+02 -.374E+03   0.159E+03 -.575E+02 0.399E+03   0.505E+00 0.223E+02 -.249E+02
   0.204E+03 -.657E+02 0.278E+03   -.198E+03 0.939E+02 -.288E+03   -.653E+01 -.282E+02 0.998E+01
   0.220E+03 0.822E+02 0.326E+03   -.220E+03 -.697E+02 -.344E+03   0.355E+00 -.127E+02 0.184E+02
   -.172E+03 0.485E+02 -.295E+03   0.164E+03 -.744E+02 0.309E+03   0.771E+01 0.247E+02 -.136E+02
   -.248E+03 0.505E+02 -.284E+03   0.245E+03 -.731E+02 0.297E+03   0.353E+01 0.229E+02 -.132E+02
   0.143E+03 -.377E+03 -.154E+02   -.147E+03 0.397E+03 0.196E+02   0.467E+01 -.202E+02 -.426E+01
   0.147E+03 -.454E+03 0.167E+02   -.152E+03 0.480E+03 -.190E+02   0.515E+01 -.257E+02 0.232E+01
   0.741E+02 0.204E+03 -.412E+02   -.698E+02 -.213E+03 0.186E+02   -.431E+01 0.832E+01 0.221E+02
   -.911E+02 -.111E+02 -.206E+03   0.851E+02 0.751E+01 0.201E+03   0.603E+01 0.359E+01 0.471E+01
   0.448E+02 0.159E+03 -.522E+01   -.467E+02 -.149E+03 -.207E+02   0.207E+01 -.103E+02 0.276E+02
   0.344E+03 0.315E+03 0.753E+02   -.362E+03 -.327E+03 -.857E+02   0.180E+02 0.125E+02 0.108E+02
   -.312E+03 -.868E+02 -.291E+02   0.330E+03 0.102E+03 0.575E+01   -.185E+02 -.153E+02 0.234E+02
   -.343E+03 -.620E+02 -.417E+02   0.359E+03 0.728E+02 0.175E+02   -.158E+02 -.109E+02 0.246E+02
   0.938E+02 -.141E+03 -.327E+01   -.104E+03 0.132E+03 -.196E+02   0.103E+02 0.894E+01 0.228E+02
   0.311E+03 0.983E+02 0.233E+02   -.330E+03 -.114E+03 0.959E+00   0.198E+02 0.156E+02 -.243E+02
   -.358E+02 0.182E+03 0.268E+02   0.404E+02 -.187E+03 -.163E+01   -.473E+01 0.592E+01 -.265E+02
   0.171E+03 -.174E+03 0.205E+03   -.166E+03 0.189E+03 -.195E+03   -.471E+01 -.139E+02 -.116E+02
   0.312E+03 0.470E+00 0.373E+02   -.342E+03 -.200E+01 -.387E+02   0.310E+02 0.149E+01 0.146E+01
   -.251E+03 0.471E+03 -.908E+02   0.262E+03 -.496E+03 0.994E+02   -.105E+02 0.245E+02 -.848E+01
   -.155E+03 0.457E+03 -.415E+02   0.159E+03 -.480E+03 0.476E+02   -.408E+01 0.235E+02 -.587E+01
   -.202E+03 -.193E+03 0.703E+02   0.217E+03 0.196E+03 -.462E+02   -.150E+02 -.314E+01 -.242E+02
   -.153E+03 -.228E+03 0.640E+02   0.155E+03 0.240E+03 -.406E+02   -.203E+01 -.114E+02 -.235E+02
   -.528E+02 -.781E+02 0.834E+02   0.489E+02 0.644E+02 -.642E+02   0.394E+01 0.138E+02 -.196E+02
 -----------------------------------------------------------------------------------------------
   0.113E+02 0.457E+02 0.128E+02   -.519E-12 -.270E-12 0.111E-11   -.112E+02 -.458E+02 -.129E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.34525      3.91382      7.29084         0.047878      0.012767     -0.092195
     -1.21417      2.60865     12.21184         0.107785      0.169248      0.000499
     -1.54436      2.69764      1.43907         0.044008      0.057398      0.077308
      3.27574      7.77628      7.66874         0.238355      0.323515      0.501183
      3.19998      2.87338      5.85429         0.252425     -0.682260      0.390274
     -1.21965     10.48248     10.68745        -0.036408      0.252067      0.131423
      5.27077      9.17878      1.60073        -0.092786     -0.060321     -0.277752
      8.44411      1.46934      3.04016        -0.353765     -0.185069     -0.257985
      8.76498      8.96475     12.58376        -0.360499      0.001034     -0.295066
     -3.73353     11.48406     12.47903         0.267894      0.204748      0.213920
      5.69318      8.92315     12.38837        -0.264400     -0.155808     -0.184228
      8.43098      9.20202      1.64728         0.177148      0.088634      0.014799
      1.51140      2.68995      1.62821         0.003248     -0.406961     -0.114887
     -1.29020      5.16434      7.48569        -0.169958      0.168958      0.210181
      9.91617      4.15256      3.19673        -0.096843     -0.091980     -0.048800
      5.49930      1.32833      2.83351        -0.006846     -0.329385      0.175957
      1.78347      5.17721     10.80728         0.020428      0.121880      0.231145
      8.69340      1.23692      6.09225        -0.163402     -0.114964     -0.170159
     -1.30355     10.51080      7.72605        -0.121942     -0.125643     -0.165115
      5.44055      6.72355      3.39736         0.186294      0.120976      0.150183
      1.83686     10.52558     10.80120         0.036627     -0.046542      0.034932
     -2.72799      7.83836     10.55889         0.138427     -0.076236     -0.124992
      8.74018      6.61488      6.35779        -0.049938      0.168208      0.002574
     -1.27915      5.14502     10.70666         0.110008      0.073990      0.446856
      5.64767      1.20060      6.09071         0.057570      2.430398     -2.568934
      5.82176      6.80903      6.65309         0.210957      0.250286     -0.070370
     -2.79753      7.75269      7.47099        -0.802833     -0.466329     -0.027497
      3.86490      3.99164      2.99989         0.340465     -1.228650     -0.299105
      3.27707      7.81614     10.84699         1.762900      0.230543     -0.137915
     10.23179      4.00852      6.33622        -0.143843      0.076114     -0.294457
      3.02847      0.05600      1.78516         1.455083      0.986865     -0.042597
      1.80451      5.12615      7.54671         0.856533     -0.486777      1.113464
      1.81263     10.36344      7.60561         0.439657     -0.052399      0.240686
      1.82678      2.51027     12.25869        -0.007474      0.017630      0.153767
      8.44276      6.65611      3.19693        -0.298318     -0.658969      0.314968
      4.31847     11.75108     12.18765        -1.581434      0.726312     -0.373346
     10.90796      0.23079      1.45167        -1.043361      0.912112     -0.064889
     12.13393      1.13047      1.55222         0.198831      0.102236      0.012827
     -1.35289      8.88157     10.42071        -0.084910     -0.208935     -0.046660
      0.12611      5.34778     11.28831        -0.085974     -0.006581     -0.036172
     -1.72255      6.76205      6.98784         0.295850     -0.345791     -0.071860
      2.53332      6.42497      7.07686        -0.124274     -0.158034     -0.132757
      6.99202      1.57594      6.65659         0.667429      0.016431      0.285511
      5.27993     10.65685     11.97972         0.626137     -0.682454     -0.084400
      6.76540      9.68623      1.76432        -0.001041      0.046605      0.017007
     -5.10120     10.47716     12.54663        -0.133652     -0.205424      0.001190
      8.59910      3.04288      3.16043         0.094793      0.241977      0.029671
      5.60691      5.64166      7.57969        -0.133439     -0.190969      0.167068
      4.80323      2.89748      2.45886        -0.853188      1.210604      0.260690
      2.42784      8.94484     11.33600        -0.516369      0.628119      0.192658
      0.36530     10.13501      7.28578        -0.454298     -0.026876     -0.068678
      9.27186      5.04537      6.96352         0.134458     -0.183646      0.004115
      0.32349      2.30899     11.78660        -0.048325     -0.015997      0.003989
      2.13189      1.20132      2.28801        -0.339254      0.384156      0.068664
      7.00510      6.38640      2.70755         0.145409      0.052700      0.032985
     11.22913      3.52108      2.30912         0.047963     -0.020566     -0.035752
     -2.31564     10.99936     11.71470         0.079116     -0.065212     -0.103739
     -1.81373      3.76916     11.24312         0.006627     -0.106393      0.052443
     11.59479      4.05813      7.05591        -0.010198     -0.018417     -0.001692
      4.80456      7.91117      7.16606        -0.168485      0.045087     -0.002126
     -1.77495     11.62485      6.39546        -0.667557     -2.223447      0.945749
      4.74870      8.00649     11.17917        -0.876342     -0.079648     -0.168553
      4.78818      8.16048      2.73966         0.003481      0.025687      0.036250
      4.33610      0.07764      2.61624        -0.472063     -0.065544     -0.289222
     -4.00538      7.66644      6.53314         0.194695      0.001934      0.143294
      2.36800      3.72218     11.51045        -0.005110      0.007004      0.017178
      2.49778      3.95124      2.33903         0.445060      0.236369      0.302110
      3.04011     11.69805     11.36047         0.911292      0.076490      0.560725
      8.81901      8.09601      2.98878         0.107302      0.541346     -0.166403
      2.39883     11.55770      6.89077        -0.016175      0.101827     -0.067603
      2.62849      3.91857      6.97729        -0.413818      0.647244      0.390380
     -4.08814      8.30293     11.40875        -0.102231      0.040185      0.088148
      9.68312      0.87826      2.06169         0.620206     -0.324826     -0.311584
     -0.11578      2.90263      2.07861        -0.194468     -0.028511     -0.010748
      0.26027     10.83809     11.25462        -0.038412     -0.043227     -0.046806
     -2.21098      6.21974     11.15615        -0.003342      0.033327     -0.021381
      0.42435      5.03478      6.98452        -0.372609      0.026195     -0.194308
      2.54240      9.07372      7.05774        -0.016456     -0.039375     -0.011764
      4.58785      2.31044      6.69377        -0.038627      0.028489     -0.023552
      7.28318      8.58293     12.02745         0.599745      0.070945      0.103729
      4.28549     10.58747      1.90770         0.245708     -0.780548      0.255016
      2.59409      1.30476     11.83617        -0.014546     -0.010666     -0.023461
      9.42211      5.69324      2.52946        -0.007869      0.066570     -0.019939
      7.22096      7.36301      6.86569        -0.053326     -0.084119     -0.018969
      7.08697      1.04563      2.29803         0.266088      0.080289      0.049904
     -2.26707      9.14461      7.34016         0.408773      0.839929     -0.016379
      2.76866      6.49451     11.34758        -0.420007     -0.798025      0.205783
      4.45003      5.36012      2.92907        -0.113072      0.030122     -0.043961
     11.86114      1.40700     12.00997        -0.074544     -0.189668      0.001380
     -4.51461     10.46616      1.90226        -0.738779     -1.279133      0.101901
      9.64632      2.60889      6.53829         0.105346      0.181194      0.053141
     -1.37582      3.03818     13.72100         0.028399     -0.030964     -0.023510
     -1.39946     11.23735      9.24161         0.000396     -0.001217     -0.000335
     -1.17467      4.97932      9.20927         0.027507      0.003130     -0.537078
      3.15284      7.72905      9.27452        -0.033642     -0.001577     -0.533617
      5.55444      1.47085      4.59236         0.125773     -0.214747      1.492950
      4.86618      8.76828      0.09728         0.065483      0.112374      0.356704
      3.41375      0.35720      0.34210        -0.153747     -0.079482     -0.054119
     10.47901      4.31172      4.86307        -0.000626     -0.044099      0.374191
      5.47481      6.58747      5.18597        -0.025893     -0.042722     -0.124975
     -3.21005      7.39456      8.88755         0.063258      0.017382      0.058659
      1.89176      5.03792      9.06637        -0.079018      0.082622     -1.268027
      3.63564      3.71010      4.57433         0.207994      0.516331     -0.957569
     10.67128      0.08477     13.78656         0.105244     -0.044487      0.036082
      8.82361      8.39918      0.19319         0.000847     -0.009000      0.212964
      8.65296      0.75592      4.45671         0.020245     -0.014451      0.290044
      2.13654     10.45559      9.07690        -0.074933     -0.036504     -0.089886
      1.80663      2.78337     13.75153        -0.040057     -0.056726     -0.121233
      8.45232      6.32545      4.69963        -0.008422      0.037717     -0.270112
 -----------------------------------------------------------------------------------
    total drift:                                0.125589     -0.123551     -0.103618


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.69669694 eV

  energy  without entropy=    -1003.69669694  energy(sigma->0) =    -1003.69669694
 
 d Force =-0.2346617E+00[-0.609E+00, 0.140E+00]  d Energy =-0.2428158E+00 0.815E-02
 d Force =-0.9374382E+01[-0.120E+02,-0.677E+01]  d Ewald  =-0.1233842E+02 0.296E+01


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


    POTLOK:  cpu time      2.2447: real time      2.2500


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


 stress matrix after NEB project (eV)
     -3.36420      2.89199     -2.72712
      2.89372      8.63101     -2.01946
     -2.72523     -2.02154     -7.65449
  FORCES: max atom, RMS     3.536887    0.747402
  FORCE total and by dimension    7.803102    2.568934
  Stress total and by dimension   13.570905    8.631012
 Steepest descent step on ions:
 trial-energy change:    0.242816  1 .order    0.240516   -0.143579    0.624612
  (g-gl).g = 0.144E+00      g.g   = 0.144E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.140E+00   g(Stress)= 0.361E-02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.18421  (harmonic =   0.18691) maximal distance =0.00425372
 next E    = -1003.952723   (d E  =  -0.01321)


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


    WAVPRE:  cpu time      0.0167: real time      0.0170
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44161.02 KBytes
  max/ min on nodes  :       1647.80        973.88

    ORTHCH:  cpu time      0.1600: real time      0.1604
    POTLOK:  cpu time      2.2276: real time      2.2329
    EDDIAG:  cpu time      0.4794: real time      0.4805
     LOOP+:  cpu time    383.6815: real time    384.7001


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




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


    TRIAL :  cpu time      2.3940: real time      2.3997
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4011: real time      2.4068

 eigenvalue-minimisations  :  2740
 total energy-change (2. order) :-0.9085106E-01  (-0.2749802E+01)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1186861 magnetization       0.0560711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63822.26561229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02599976
  PAW double counting   =     84632.26408216   -92066.58760980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21668.78151191
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.78754136 eV

  energy without entropy =    -1003.78754136  energy(sigma->0) =    -1003.78754136


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




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


    TRIAL :  cpu time      3.1050: real time      3.1123
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1061: real time      3.1137

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.2204540E+00  (-0.2204515E+00)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1186861 magnetization       0.0560711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63822.26561229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02599976
  PAW double counting   =     84632.26408216   -92066.58760980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21669.00196590
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.00799534 eV

  energy without entropy =    -1004.00799534  energy(sigma->0) =    -1004.00799534


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




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


    TRIAL :  cpu time      2.9581: real time      2.9651
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9594: real time      2.9665

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.8737670E-02  (-0.8737662E-02)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1186861 magnetization       0.0560711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63822.26561229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02599976
  PAW double counting   =     84632.26408216   -92066.58760980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21669.01070357
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01673301 eV

  energy without entropy =    -1004.01673301  energy(sigma->0) =    -1004.01673301


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




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


    TRIAL :  cpu time      3.2157: real time      3.2233
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2168: real time      3.2246

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.7920026E-03  (-0.7920026E-03)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1186861 magnetization       0.0560711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63822.26561229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02599976
  PAW double counting   =     84632.26408216   -92066.58760980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21669.01149557
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01752501 eV

  energy without entropy =    -1004.01752501  energy(sigma->0) =    -1004.01752501


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




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


    TRIAL :  cpu time      3.0317: real time      3.0388
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1544: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      3.1872: real time      3.1948

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.1028907E-03  (-0.1028911E-03)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1375010 magnetization       0.0565980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63822.26561229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02599976
  PAW double counting   =     84632.26408216   -92066.58760980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21669.01159846
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01762790 eV

  energy without entropy =    -1004.01762790  energy(sigma->0) =    -1004.01762790


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




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


    POTLOK:  cpu time      0.4474: real time      0.4485
    SETDIJ:  cpu time      1.7848: real time      1.7890
    TRIAL :  cpu time      1.7699: real time      1.7743
    CORREC:  cpu time      3.0901: real time      3.0976
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2302: real time      7.2481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1389167E+00  (-0.6741933E-02)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1574346 magnetization       0.0566540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63785.72870925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.05350541
  PAW double counting   =     84686.82345569   -92122.85127290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21701.73280092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.87871123 eV

  energy without entropy =    -1003.87871123  energy(sigma->0) =    -1003.87871123


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




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


    POTLOK:  cpu time      0.4730: real time      0.4741
    SETDIJ:  cpu time      1.8363: real time      1.8426
    TRIAL :  cpu time      1.8181: real time      1.8231
    CORREC:  cpu time      3.0911: real time      3.0992
    CHARGE:  cpu time      0.1312: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time      7.3508: real time      7.3720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6772876E-02  (-0.4475077E-01)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1592286 magnetization       0.0574727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63790.46957672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.26192612
  PAW double counting   =     84688.93626372   -92126.80220083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21695.36900713
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.88548410 eV

  energy without entropy =    -1003.88548410  energy(sigma->0) =    -1003.88548410


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




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


    POTLOK:  cpu time      0.4521: real time      0.4532
    SETDIJ:  cpu time      1.8178: real time      1.8224
    TRIAL :  cpu time      1.7518: real time      1.7566
    CORREC:  cpu time      3.1152: real time      3.1235
    CHARGE:  cpu time      0.1317: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time      7.2700: real time      7.2894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4459900E-01  (-0.4538446E-02)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1687606 magnetization       0.0575372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63805.64336813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.24575272
  PAW double counting   =     84659.75096409   -92095.23469333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21683.60584918
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93008310 eV

  energy without entropy =    -1003.93008310  energy(sigma->0) =    -1003.93008310


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




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


    POTLOK:  cpu time      0.4440: real time      0.4452
    SETDIJ:  cpu time      1.8041: real time      1.8087
    TRIAL :  cpu time      1.7610: real time      1.7656
    CORREC:  cpu time      3.2299: real time      3.2386
    CHARGE:  cpu time      0.1598: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.3996: real time      7.4196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4571165E-02  (-0.4016817E-02)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.2019761 magnetization       0.0574957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63804.55451346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22094208
  PAW double counting   =     84656.02623705   -92091.11699935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.06743132
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93465427 eV

  energy without entropy =    -1003.93465427  energy(sigma->0) =    -1003.93465427


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




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


    POTLOK:  cpu time      0.4474: real time      0.4485
    SETDIJ:  cpu time      1.7942: real time      1.7988
    TRIAL :  cpu time      1.7516: real time      1.7564
    CORREC:  cpu time      3.1174: real time      3.1255
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.2517: real time      7.2710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4030390E-02  (-0.4187258E-02)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.2103510 magnetization       0.0572457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63806.15218480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.27037943
  PAW double counting   =     84658.02144862   -92094.86190352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21681.77353512
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93868466 eV

  energy without entropy =    -1003.93868466  energy(sigma->0) =    -1003.93868466


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




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


    POTLOK:  cpu time      0.5016: real time      0.5030
    SETDIJ:  cpu time      1.8452: real time      1.8498
    TRIAL :  cpu time      1.8621: real time      1.8682
    CORREC:  cpu time      3.1577: real time      3.1654
    CHARGE:  cpu time      0.1304: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time      7.4979: real time      7.5184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4082386E-02  (-0.1899890E-02)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1926002 magnetization       0.0570931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63804.78301716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.17806318
  PAW double counting   =     84660.08958240   -92097.03242665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21682.95207953
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94276704 eV

  energy without entropy =    -1003.94276704  energy(sigma->0) =    -1003.94276704


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




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


    POTLOK:  cpu time      0.4442: real time      0.4453
    SETDIJ:  cpu time      1.7679: real time      1.7721
    TRIAL :  cpu time      1.7440: real time      1.7483
    CORREC:  cpu time      3.1113: real time      3.1189
    CHARGE:  cpu time      0.1326: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time      7.2010: real time      7.2186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1744872E-02  (-0.2699922E-02)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1572664 magnetization       0.0567950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63803.84776047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.11926538
  PAW double counting   =     84661.96686337   -92098.16265856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.57733237
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94451192 eV

  energy without entropy =    -1003.94451192  energy(sigma->0) =    -1003.94451192


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




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


    POTLOK:  cpu time      0.4433: real time      0.4443
    SETDIJ:  cpu time      1.8345: real time      1.8389
    TRIAL :  cpu time      1.7612: real time      1.7656
    CORREC:  cpu time      3.1891: real time      3.1968
    CHARGE:  cpu time      0.1351: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time      7.3646: real time      7.3826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2489744E-02  (-0.1410607E-02)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1377185 magnetization       0.0566400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63803.80658948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.08627653
  PAW double counting   =     84666.66672560   -92101.97716080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.47336424
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94700166 eV

  energy without entropy =    -1003.94700166  energy(sigma->0) =    -1003.94700166


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




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


    POTLOK:  cpu time      0.4584: real time      0.4595
    SETDIJ:  cpu time      1.7957: real time      1.7999
    TRIAL :  cpu time      1.7436: real time      1.7479
    CORREC:  cpu time      3.1776: real time      3.1853
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.3321: real time      7.3502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1326051E-02  (-0.8853178E-03)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1327506 magnetization       0.0566506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63803.54371680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.06344754
  PAW double counting   =     84668.34872848   -92103.15289956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.22099810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94832771 eV

  energy without entropy =    -1003.94832771  energy(sigma->0) =    -1003.94832771


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




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


    POTLOK:  cpu time      0.5123: real time      0.5135
    SETDIJ:  cpu time      2.0854: real time      2.0904
    TRIAL :  cpu time      1.8359: real time      1.8405
    CORREC:  cpu time      3.0596: real time      3.0671
    CHARGE:  cpu time      0.1329: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time      7.6270: real time      7.6460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9120503E-03  (-0.1231725E-02)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1410463 magnetization       0.0569133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63803.22811072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.04943965
  PAW double counting   =     84667.99318382   -92102.78870200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.53216124
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94923976 eV

  energy without entropy =    -1003.94923976  energy(sigma->0) =    -1003.94923976


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




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


    POTLOK:  cpu time      0.4433: real time      0.4443
    SETDIJ:  cpu time      1.8003: real time      1.8045
    TRIAL :  cpu time      1.7154: real time      1.7197
    CORREC:  cpu time      3.1434: real time      3.1510
    CHARGE:  cpu time      0.1311: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time      7.2344: real time      7.2524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1203496E-02  (-0.6501813E-03)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1442821 magnetization       0.0571750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63803.88553660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.08028583
  PAW double counting   =     84667.08152412   -92102.82791692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.95591042
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95044326 eV

  energy without entropy =    -1003.95044326  energy(sigma->0) =    -1003.95044326


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




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


    POTLOK:  cpu time      0.4471: real time      0.4481
    SETDIJ:  cpu time      1.7814: real time      1.7856
    TRIAL :  cpu time      1.7359: real time      1.7402
    CORREC:  cpu time      3.1081: real time      3.1157
    CHARGE:  cpu time      0.1354: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      7.2089: real time      7.2267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7739516E-03  (-0.3546847E-03)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1402409 magnetization       0.0573092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63803.90185689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.08827362
  PAW double counting   =     84665.21625375   -92101.25459065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.65640777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95121721 eV

  energy without entropy =    -1003.95121721  energy(sigma->0) =    -1003.95121721


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




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


    POTLOK:  cpu time      0.4706: real time      0.4717
    SETDIJ:  cpu time      1.7869: real time      1.7911
    TRIAL :  cpu time      1.7435: real time      1.7478
    CORREC:  cpu time      3.1204: real time      3.1280
    CHARGE:  cpu time      0.1308: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time      7.2534: real time      7.2710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3623830E-03  (-0.3858691E-03)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1352394 magnetization       0.0574082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63803.71851040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.08776991
  PAW double counting   =     84663.53836723   -92099.21381697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.20250009
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95157959 eV

  energy without entropy =    -1003.95157959  energy(sigma->0) =    -1003.95157959


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




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


    POTLOK:  cpu time      0.4618: real time      0.4628
    SETDIJ:  cpu time      1.8153: real time      1.8196
    TRIAL :  cpu time      1.8380: real time      1.8426
    CORREC:  cpu time      3.1300: real time      3.1376
    CHARGE:  cpu time      0.1299: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time      7.3760: real time      7.3941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3764922E-03  (-0.2166667E-03)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1323026 magnetization       0.0573944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63804.04542785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.10943880
  PAW double counting   =     84662.00118426   -92097.26615693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.30810511
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95195609 eV

  energy without entropy =    -1003.95195609  energy(sigma->0) =    -1003.95195609


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




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


    POTLOK:  cpu time      0.4453: real time      0.4464
    SETDIJ:  cpu time      1.7998: real time      1.8040
    TRIAL :  cpu time      1.7126: real time      1.7168
    CORREC:  cpu time      3.0385: real time      3.0458
    CHARGE:  cpu time      0.1305: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time      7.1278: real time      7.1450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1965429E-03  (-0.9485227E-04)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1308579 magnetization       0.0573343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63804.31357536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.12595471
  PAW double counting   =     84661.15327716   -92096.16137509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.31354478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95215263 eV

  energy without entropy =    -1003.95215263  energy(sigma->0) =    -1003.95215263


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




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


    POTLOK:  cpu time      0.4467: real time      0.4478
    SETDIJ:  cpu time      1.8455: real time      1.8499
    TRIAL :  cpu time      1.7245: real time      1.7288
    CORREC:  cpu time      3.0834: real time      3.0909
    CHARGE:  cpu time      0.1311: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time      7.2322: real time      7.2500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7613242E-04  (-0.7361103E-04)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1309129 magnetization       0.0572435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63804.32868212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.13038761
  PAW double counting   =     84660.61663696   -92095.45809225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.46958969
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95222876 eV

  energy without entropy =    -1003.95222876  energy(sigma->0) =    -1003.95222876


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




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


    POTLOK:  cpu time      0.4529: real time      0.4540
    SETDIJ:  cpu time      1.8359: real time      1.8402
    TRIAL :  cpu time      1.7183: real time      1.7226
    CORREC:  cpu time      3.0559: real time      3.0634
    CHARGE:  cpu time      0.1307: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time      7.1950: real time      7.2125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6419298E-04  (-0.6638696E-04)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1330556 magnetization       0.0571885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63804.41488342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.13777616
  PAW double counting   =     84660.27202935   -92095.05205359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.45227217
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95229295 eV

  energy without entropy =    -1003.95229295  energy(sigma->0) =    -1003.95229295


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




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


    POTLOK:  cpu time      0.4483: real time      0.4494
    SETDIJ:  cpu time      1.9784: real time      1.9831
    TRIAL :  cpu time      1.8307: real time      1.8356
    CORREC:  cpu time      3.1566: real time      3.1642
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.5576: real time      7.5766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6805267E-04  (-0.6196981E-04)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1341054 magnetization       0.0571214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63804.65981030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.14881073
  PAW double counting   =     84660.51421766   -92095.44717678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.06551305
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95236101 eV

  energy without entropy =    -1003.95236101  energy(sigma->0) =    -1003.95236101


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




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


    POTLOK:  cpu time      0.4497: real time      0.4508
    SETDIJ:  cpu time      1.7920: real time      1.7963
    TRIAL :  cpu time      1.7099: real time      1.7142
    CORREC:  cpu time      3.1007: real time      3.1082
    CHARGE:  cpu time      0.1301: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time      7.1832: real time      7.2010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6879139E-04  (-0.2727335E-04)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1340874 magnetization       0.0571182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63804.67853875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.15199235
  PAW double counting   =     84660.50524744   -92095.46750038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.02074118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95242980 eV

  energy without entropy =    -1003.95242980  energy(sigma->0) =    -1003.95242980


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




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


    POTLOK:  cpu time      0.4470: real time      0.4481
    SETDIJ:  cpu time      1.7891: real time      1.7933
    TRIAL :  cpu time      1.7125: real time      1.7167
    CORREC:  cpu time      3.0856: real time      3.0931
    CHARGE:  cpu time      0.1356: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      7.1705: real time      7.1884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2926013E-04  (-0.1555097E-04)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1338891 magnetization       0.0571090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63804.73507897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.15481874
  PAW double counting   =     84660.56114037   -92095.52164771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.96880221
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95245906 eV

  energy without entropy =    -1003.95245906  energy(sigma->0) =    -1003.95245906


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




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


    POTLOK:  cpu time      0.5015: real time      0.5027
    SETDIJ:  cpu time      1.8245: real time      1.8288
    TRIAL :  cpu time      1.8051: real time      1.8095
    CORREC:  cpu time      3.1031: real time      3.1107
    CHARGE:  cpu time      0.1573: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      7.3923: real time      7.4106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1774251E-04  (-0.1411690E-04)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1339632 magnetization       0.0570997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63804.74216576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.15567527
  PAW double counting   =     84660.58064355   -92095.52022997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.98351063
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95247680 eV

  energy without entropy =    -1003.95247680  energy(sigma->0) =    -1003.95247680


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




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


    POTLOK:  cpu time      0.4498: real time      0.4509
    SETDIJ:  cpu time      1.8512: real time      1.8556
    TRIAL :  cpu time      1.7462: real time      1.7505
    CORREC:  cpu time      3.1835: real time      3.1913
    CHARGE:  cpu time      0.1363: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.3684: real time      7.3864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1689060E-04  (-0.1156828E-04)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1337556 magnetization       0.0570950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63804.79571470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.15827912
  PAW double counting   =     84660.65023599   -92095.59509428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.92731056
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95249369 eV

  energy without entropy =    -1003.95249369  energy(sigma->0) =    -1003.95249369


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




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


    POTLOK:  cpu time      0.4583: real time      0.4594
    SETDIJ:  cpu time      1.7773: real time      1.7815
    TRIAL :  cpu time      1.7166: real time      1.7208
    CORREC:  cpu time      3.0651: real time      3.0725
    CHARGE:  cpu time      0.1321: real time      0.1324
    --------------------------------------------
      LOOP:  cpu time      7.1502: real time      7.1679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1293150E-04  (-0.1019829E-04)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1338229 magnetization       0.0570923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63804.78939594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.15844318
  PAW double counting   =     84660.66086383   -92095.58510422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.95442421
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95250662 eV

  energy without entropy =    -1003.95250662  energy(sigma->0) =    -1003.95250662


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




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


    POTLOK:  cpu time      0.4595: real time      0.4606
    SETDIJ:  cpu time      1.8113: real time      1.8155
    TRIAL :  cpu time      1.7100: real time      1.7142
    CORREC:  cpu time      3.0761: real time      3.0836
    CHARGE:  cpu time      0.1450: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.2032: real time      7.2209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1053185E-04  (-0.9011484E-05)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1336922 magnetization       0.0570906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63804.82929755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.16030340
  PAW double counting   =     84660.71841421   -92095.64926947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.90977847
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95251715 eV

  energy without entropy =    -1003.95251715  energy(sigma->0) =    -1003.95251715


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




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


    POTLOK:  cpu time      0.5192: real time      0.5204
    SETDIJ:  cpu time      1.8133: real time      1.8176
    TRIAL :  cpu time      1.7787: real time      1.7831
    CORREC:  cpu time      3.0958: real time      3.1033
    CHARGE:  cpu time      0.1332: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time      7.3411: real time      7.3591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8811388E-05  (-0.1798507E-04)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1334786 magnetization       0.0570882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63804.82803004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.16048357
  PAW double counting   =     84660.73345164   -92095.65263343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.92290843
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95252597 eV

  energy without entropy =    -1003.95252597  energy(sigma->0) =    -1003.95252597


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




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


    POTLOK:  cpu time      0.4709: real time      0.4721
    SETDIJ:  cpu time      1.7692: real time      1.7734
    TRIAL :  cpu time      1.7520: real time      1.7564
    CORREC:  cpu time      3.3002: real time      3.3083
    CHARGE:  cpu time      0.1306: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time      7.4241: real time      7.4423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2361058E-04  (-0.7614227E-05)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1335230 magnetization       0.0570881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63804.85719978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.16229421
  PAW double counting   =     84660.81462669   -92095.71654756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.91283388
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95254958 eV

  energy without entropy =    -1003.95254958  energy(sigma->0) =    -1003.95254958


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




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


    POTLOK:  cpu time      0.4560: real time      0.4571
    SETDIJ:  cpu time      1.7692: real time      1.7734
    TRIAL :  cpu time      1.7196: real time      1.7239
    CORREC:  cpu time      3.0530: real time      3.0605
    CHARGE:  cpu time      0.1490: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      7.1480: real time      7.1655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7772396E-05  (-0.1125847E-04)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1333293 magnetization       0.0570877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63804.88962906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.16371185
  PAW double counting   =     84660.86878291   -92095.77789347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.87464031
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95255735 eV

  energy without entropy =    -1003.95255735  energy(sigma->0) =    -1003.95255735


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




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


    POTLOK:  cpu time      0.4535: real time      0.4546
    SETDIJ:  cpu time      1.8022: real time      1.8065
    TRIAL :  cpu time      1.7152: real time      1.7195
    CORREC:  cpu time      3.0853: real time      3.0928
    CHARGE:  cpu time      0.1309: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time      7.1882: real time      7.2059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1456341E-04  (-0.5669285E-05)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1331448 magnetization       0.0570892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63804.91463724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.16502533
  PAW double counting   =     84660.94843919   -92095.84725441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.86125551
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95257191 eV

  energy without entropy =    -1003.95257191  energy(sigma->0) =    -1003.95257191


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




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


    POTLOK:  cpu time      0.4505: real time      0.4516
    SETDIJ:  cpu time      1.7802: real time      1.7844
    TRIAL :  cpu time      1.7805: real time      1.7850
    CORREC:  cpu time      3.0968: real time      3.1043
    EDDIAG:  cpu time      0.4773: real time      0.4784
    CHARGE:  cpu time      0.1399: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.7260: real time      7.7451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5864524E-05  (-0.7178329E-05)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1329294 magnetization       0.0570914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62488980
  Ewald energy   TEWEN  =     -5871.34462067
  -Hartree energ DENC   =    -63804.90578107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.16478344
  PAW double counting   =     84660.96152733   -92095.84731428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.88290392
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95257778 eV

  energy without entropy =    -1003.95257778  energy(sigma->0) =    -1003.95257778


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


  average scaling for gradient   0.1777


 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 -88.1785       2 -54.1695       3 -52.7440       4 -54.7609       5 -54.9675
       6 -50.7995       7 -51.9250       8 -52.1882       9 -50.2289      10-103.8962
      11-104.7001      12-103.9495      13-105.4086      14-106.1268      15-104.6850
      16-105.4341      17-106.3215      18-105.7574      19-105.0681      20-105.3966
      21-105.3932      22-104.1942      23-105.4654      24 -85.2877      25 -85.8039
      26 -85.1872      27 -84.4136      28 -85.4171      29 -85.4501      30 -84.8136
      31 -84.0873      32 -86.6261      33 -85.3849      34 -85.1675      35 -84.0458
      36 -86.0387      37 -86.1540      38-126.3451      39-122.9489      40-125.6075
      41-124.9572      42-127.2600      43-125.9574      44-125.5858      45-123.2473
      46-122.4530      47-123.6523      48-125.1957      49-125.4340      50-125.4285
      51-125.3781      52-125.0130      53-126.3169      54-124.6075      55-124.4582
      56-124.0281      57-122.7003      58-126.2921      59-125.1809      60-126.4426
      61-125.6439      62-125.2147      63-123.6706      64-124.5223      65-124.7427
      66-125.4409      67-125.3519      68-125.7498      69-124.1137      70-125.4323
      71-127.4382      72-122.4872      73-126.2419      74-124.1888      75-123.1462
      76-124.9509      77-126.3067      78-126.5392      79-127.6493      80-122.5868
      81-125.9892      82-124.7998      83-124.2793      84-125.2400      85-123.8331
      86-124.8091      87-125.6757      88-125.3406      89-126.8674      90-124.2731
      91-125.2018      92-125.6105      93-123.0902      94-125.5989      95-126.7793
      96-125.8230      97-123.5648      98-124.2374      99-124.8044     100-125.4079
     101-124.4581     102-126.4846     103-126.8548     104-127.2580     105-122.2218
     106-123.9645     107-125.4982     108-125.4055     109-124.5950
 
 
 
 E-fermi :  -0.7475     XC(G=0):  -6.7263     alpha+bet : -6.1782

 Fermi energy:        -0.7475222807

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9162      1.00000
      2    -140.7138      1.00000
      3    -140.1172      1.00000
      4    -138.6770      1.00000
      5    -138.1207      1.00000
      6    -137.8626      1.00000
      7    -136.7349      1.00000
      8    -136.1586      1.00000
      9    -115.5296      1.00000
     10    -107.1452      1.00000
     11    -106.9515      1.00000
     12    -106.5823      1.00000
     13    -106.2909      1.00000
     14    -106.2536      1.00000
     15    -106.2320      1.00000
     16    -106.2216      1.00000
     17    -106.2140      1.00000
     18    -105.8896      1.00000
     19    -105.5230      1.00000
     20    -105.5089      1.00000
     21    -105.0161      1.00000
     22    -104.7719      1.00000
     23    -104.7159      1.00000
     24     -95.1784      1.00000
     25     -95.1490      1.00000
     26     -95.1272      1.00000
     27     -94.9578      1.00000
     28     -94.9291      1.00000
     29     -94.9161      1.00000
     30     -94.3528      1.00000
     31     -94.3376      1.00000
     32     -94.3121      1.00000
     33     -92.9506      1.00000
     34     -92.8884      1.00000
     35     -92.8323      1.00000
     36     -92.4079      1.00000
     37     -92.3048      1.00000
     38     -92.2948      1.00000
     39     -92.1577      1.00000
     40     -92.0414      1.00000
     41     -92.0363      1.00000
     42     -90.9576      1.00000
     43     -90.9507      1.00000
     44     -90.9406      1.00000
     45     -90.3841      1.00000
     46     -90.3734      1.00000
     47     -90.3655      1.00000
     48     -71.5696      1.00000
     49     -71.3756      1.00000
     50     -71.3585      1.00000
     51     -66.9017      1.00000
     52     -66.8696      1.00000
     53     -66.8510      1.00000
     54     -66.7134      1.00000
     55     -66.6716      1.00000
     56     -66.6525      1.00000
     57     -66.3417      1.00000
     58     -66.3117      1.00000
     59     -66.2784      1.00000
     60     -66.0482      1.00000
     61     -66.0383      1.00000
     62     -66.0076      1.00000
     63     -65.9974      1.00000
     64     -65.9858      1.00000
     65     -65.9858      1.00000
     66     -65.9835      1.00000
     67     -65.9732      1.00000
     68     -65.9688      1.00000
     69     -65.9667      1.00000
     70     -65.9562      1.00000
     71     -65.9301      1.00000
     72     -65.9244      1.00000
     73     -65.9079      1.00000
     74     -65.8842      1.00000
     75     -65.6566      1.00000
     76     -65.6322      1.00000
     77     -65.5644      1.00000
     78     -65.3063      1.00000
     79     -65.2579      1.00000
     80     -65.2561      1.00000
     81     -65.2319      1.00000
     82     -65.2232      1.00000
     83     -65.1881      1.00000
     84     -64.7904      1.00000
     85     -64.7515      1.00000
     86     -64.6918      1.00000
     87     -64.5343      1.00000
     88     -64.5050      1.00000
     89     -64.4894      1.00000
     90     -64.4619      1.00000
     91     -64.4516      1.00000
     92     -64.3934      1.00000
     93     -25.9325      1.00000
     94     -25.9170      1.00000
     95     -25.4359      1.00000
     96     -25.0815      1.00000
     97     -24.9482      1.00000
     98     -24.8190      1.00000
     99     -24.7660      1.00000
    100     -24.7604      1.00000
    101     -24.6431      1.00000
    102     -24.5199      1.00000
    103     -24.0672      1.00000
    104     -24.0175      1.00000
    105     -23.8069      1.00000
    106     -23.6889      1.00000
    107     -23.6174      1.00000
    108     -23.4755      1.00000
    109     -23.4534      1.00000
    110     -23.4052      1.00000
    111     -23.1847      1.00000
    112     -23.1113      1.00000
    113     -23.0690      1.00000
    114     -23.0505      1.00000
    115     -22.9679      1.00000
    116     -22.9380      1.00000
    117     -22.8005      1.00000
    118     -22.7846      1.00000
    119     -22.6267      1.00000
    120     -22.5591      1.00000
    121     -22.5194      1.00000
    122     -22.5120      1.00000
    123     -22.4215      1.00000
    124     -22.2967      1.00000
    125     -22.2838      1.00000
    126     -22.1632      1.00000
    127     -22.1108      1.00000
    128     -22.1021      1.00000
    129     -22.0626      1.00000
    130     -22.0532      1.00000
    131     -21.9668      1.00000
    132     -21.9503      1.00000
    133     -21.9015      1.00000
    134     -21.8771      1.00000
    135     -21.7431      1.00000
    136     -21.7157      1.00000
    137     -21.7106      1.00000
    138     -21.6220      1.00000
    139     -21.4893      1.00000
    140     -21.4567      1.00000
    141     -21.3525      1.00000
    142     -21.1572      1.00000
    143     -21.1273      1.00000
    144     -21.0903      1.00000
    145     -21.0406      1.00000
    146     -21.0109      1.00000
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    520       9.7723      0.00000
 Fermi energy:        -0.7475222807

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8214      1.00000
      2    -140.7137      1.00000
      3    -140.1172      1.00000
      4    -138.6771      1.00000
      5    -138.1207      1.00000
      6    -137.8626      1.00000
      7    -136.7349      1.00000
      8    -136.1586      1.00000
      9    -115.5259      1.00000
     10    -107.1452      1.00000
     11    -106.9515      1.00000
     12    -106.5822      1.00000
     13    -106.2909      1.00000
     14    -106.2536      1.00000
     15    -106.2320      1.00000
     16    -106.2216      1.00000
     17    -106.2140      1.00000
     18    -105.8896      1.00000
     19    -105.5230      1.00000
     20    -105.5089      1.00000
     21    -105.0161      1.00000
     22    -104.7719      1.00000
     23    -104.7159      1.00000
     24     -95.0441      1.00000
     25     -95.0260      1.00000
     26     -94.9589      1.00000
     27     -94.9576      1.00000
     28     -94.9290      1.00000
     29     -94.9160      1.00000
     30     -94.3528      1.00000
     31     -94.3376      1.00000
     32     -94.3122      1.00000
     33     -92.9506      1.00000
     34     -92.8884      1.00000
     35     -92.8323      1.00000
     36     -92.4079      1.00000
     37     -92.3048      1.00000
     38     -92.2948      1.00000
     39     -92.1577      1.00000
     40     -92.0414      1.00000
     41     -92.0363      1.00000
     42     -90.9576      1.00000
     43     -90.9507      1.00000
     44     -90.9406      1.00000
     45     -90.3841      1.00000
     46     -90.3734      1.00000
     47     -90.3655      1.00000
     48     -71.5654      1.00000
     49     -71.3751      1.00000
     50     -71.3515      1.00000
     51     -66.9017      1.00000
     52     -66.8695      1.00000
     53     -66.8510      1.00000
     54     -66.7134      1.00000
     55     -66.6716      1.00000
     56     -66.6525      1.00000
     57     -66.3415      1.00000
     58     -66.3116      1.00000
     59     -66.2782      1.00000
     60     -66.0482      1.00000
     61     -66.0383      1.00000
     62     -66.0076      1.00000
     63     -65.9974      1.00000
     64     -65.9858      1.00000
     65     -65.9858      1.00000
     66     -65.9835      1.00000
     67     -65.9732      1.00000
     68     -65.9688      1.00000
     69     -65.9667      1.00000
     70     -65.9563      1.00000
     71     -65.9300      1.00000
     72     -65.9244      1.00000
     73     -65.9079      1.00000
     74     -65.8842      1.00000
     75     -65.6566      1.00000
     76     -65.6322      1.00000
     77     -65.5644      1.00000
     78     -65.3063      1.00000
     79     -65.2579      1.00000
     80     -65.2561      1.00000
     81     -65.2319      1.00000
     82     -65.2232      1.00000
     83     -65.1881      1.00000
     84     -64.7904      1.00000
     85     -64.7515      1.00000
     86     -64.6918      1.00000
     87     -64.5343      1.00000
     88     -64.5050      1.00000
     89     -64.4893      1.00000
     90     -64.4619      1.00000
     91     -64.4516      1.00000
     92     -64.3934      1.00000
     93     -25.9173      1.00000
     94     -25.8976      1.00000
     95     -25.3824      1.00000
     96     -25.0775      1.00000
     97     -24.9482      1.00000
     98     -24.7661      1.00000
     99     -24.7627      1.00000
    100     -24.7585      1.00000
    101     -24.6422      1.00000
    102     -24.5198      1.00000
    103     -24.0213      1.00000
    104     -24.0172      1.00000
    105     -23.8065      1.00000
    106     -23.6882      1.00000
    107     -23.5900      1.00000
    108     -23.4733      1.00000
    109     -23.4516      1.00000
    110     -23.3555      1.00000
    111     -23.1846      1.00000
    112     -23.1103      1.00000
    113     -23.0666      1.00000
    114     -23.0501      1.00000
    115     -22.9679      1.00000
    116     -22.8503      1.00000
    117     -22.8003      1.00000
    118     -22.7844      1.00000
    119     -22.6261      1.00000
    120     -22.5547      1.00000
    121     -22.5190      1.00000
    122     -22.5096      1.00000
    123     -22.4215      1.00000
    124     -22.2966      1.00000
    125     -22.2837      1.00000
    126     -22.1630      1.00000
    127     -22.1069      1.00000
    128     -22.0991      1.00000
    129     -22.0624      1.00000
    130     -22.0530      1.00000
    131     -21.9670      1.00000
    132     -21.9503      1.00000
    133     -21.8995      1.00000
    134     -21.8768      1.00000
    135     -21.7420      1.00000
    136     -21.7156      1.00000
    137     -21.7105      1.00000
    138     -21.6218      1.00000
    139     -21.4893      1.00000
    140     -21.4567      1.00000
    141     -21.3525      1.00000
    142     -21.1572      1.00000
    143     -21.1257      1.00000
    144     -21.0901      1.00000
    145     -21.0403      1.00000
    146     -21.0108      1.00000
    147     -20.9275      1.00000
    148     -20.9056      1.00000
    149     -20.8336      1.00000
    150     -20.8161      1.00000
    151     -20.5351      1.00000
    152     -20.3521      1.00000
    153     -20.3326      1.00000
    154     -20.1062      1.00000
    155     -19.8731      1.00000
    156     -19.8495      1.00000
    157     -19.7532      1.00000
    158     -19.4728      1.00000
    159     -19.2638      1.00000
    160     -19.0911      1.00000
    161     -18.9367      1.00000
    162     -18.6944      1.00000
    163     -18.5687      1.00000
    164     -18.4108      1.00000
    165     -14.4673      1.00000
    166     -14.3770      1.00000
    167     -13.5587      1.00000
    168     -13.2734      1.00000
    169     -12.7865      1.00000
    170     -12.4877      1.00000
    171     -12.3661      1.00000
    172     -12.2705      1.00000
    173     -12.0285      1.00000
    174     -11.9169      1.00000
    175     -11.5994      1.00000
    176     -11.5274      1.00000
    177     -11.4302      1.00000
    178     -11.1750      1.00000
    179     -11.1367      1.00000
    180     -11.0561      1.00000
    181     -10.7874      1.00000
    182     -10.5719      1.00000
    183     -10.5144      1.00000
    184     -10.4518      1.00000
    185     -10.4381      1.00000
    186     -10.2481      1.00000
    187     -10.2124      1.00000
    188     -10.0942      1.00000
    189      -9.9467      1.00000
    190      -9.8456      1.00000
    191      -9.7720      1.00000
    192      -9.7289      1.00000
    193      -9.6639      1.00000
    194      -9.6230      1.00000
    195      -9.5235      1.00000
    196      -9.4696      1.00000
    197      -9.3829      1.00000
    198      -9.3276      1.00000
    199      -9.2066      1.00000
    200      -9.1257      1.00000
    201      -9.0561      1.00000
    202      -8.9625      1.00000
    203      -8.9175      1.00000
    204      -8.8542      1.00000
    205      -8.7824      1.00000
    206      -8.7368      1.00000
    207      -8.6963      1.00000
    208      -8.6633      1.00000
    209      -8.4909      1.00000
    210      -8.4561      1.00000
    211      -8.3771      1.00000
    212      -8.3101      1.00000
    213      -8.2947      1.00000
    214      -8.2762      1.00000
    215      -8.1867      1.00000
    216      -8.0773      1.00000
    217      -8.0412      1.00000
    218      -8.0074      1.00000
    219      -7.9399      1.00000
    220      -7.9011      1.00000
    221      -7.8771      1.00000
    222      -7.8009      1.00000
    223      -7.7064      1.00000
    224      -7.6326      1.00000
    225      -7.5850      1.00000
    226      -7.5283      1.00000
    227      -7.4798      1.00000
    228      -7.4292      1.00000
    229      -7.3340      1.00000
    230      -7.2706      1.00000
    231      -7.2477      1.00000
    232      -7.2025      1.00000
    233      -7.1487      1.00000
    234      -7.1181      1.00000
    235      -7.0508      1.00000
    236      -7.0173      1.00000
    237      -6.9545      1.00000
    238      -6.9098      1.00000
    239      -6.8341      1.00000
    240      -6.7425      1.00000
    241      -6.7210      1.00000
    242      -6.6467      1.00000
    243      -6.6000      1.00000
    244      -6.5481      1.00000
    245      -6.5037      1.00000
    246      -6.4662      1.00000
    247      -6.4359      1.00000
    248      -6.4107      1.00000
    249      -6.3619      1.00000
    250      -6.3086      1.00000
    251      -6.2848      1.00000
    252      -6.2323      1.00000
    253      -6.2156      1.00000
    254      -6.1631      1.00000
    255      -6.1346      1.00000
    256      -6.1037      1.00000
    257      -6.0835      1.00000
    258      -6.0756      1.00000
    259      -6.0304      1.00000
    260      -5.9710      1.00000
    261      -5.9349      1.00000
    262      -5.8775      1.00000
    263      -5.8601      1.00000
    264      -5.8367      1.00000
    265      -5.7743      1.00000
    266      -5.7414      1.00000
    267      -5.7071      1.00000
    268      -5.6754      1.00000
    269      -5.6529      1.00000
    270      -5.6406      1.00000
    271      -5.6216      1.00000
    272      -5.5822      1.00000
    273      -5.5391      1.00000
    274      -5.5174      1.00000
    275      -5.5094      1.00000
    276      -5.4870      1.00000
    277      -5.4802      1.00000
    278      -5.4594      1.00000
    279      -5.4077      1.00000
    280      -5.3802      1.00000
    281      -5.3506      1.00000
    282      -5.3335      1.00000
    283      -5.3151      1.00000
    284      -5.2819      1.00000
    285      -5.2580      1.00000
    286      -5.2242      1.00000
    287      -5.1989      1.00000
    288      -5.1702      1.00000
    289      -5.1379      1.00000
    290      -5.1156      1.00000
    291      -5.0876      1.00000
    292      -5.0417      1.00000
    293      -4.9982      1.00000
    294      -4.9698      1.00000
    295      -4.9527      1.00000
    296      -4.9234      1.00000
    297      -4.9103      1.00000
    298      -4.8866      1.00000
    299      -4.8680      1.00000
    300      -4.8396      1.00000
    301      -4.8161      1.00000
    302      -4.7863      1.00000
    303      -4.7540      1.00000
    304      -4.7283      1.00000
    305      -4.6959      1.00000
    306      -4.6521      1.00000
    307      -4.5989      1.00000
    308      -4.5776      1.00000
    309      -4.5558      1.00000
    310      -4.4897      1.00000
    311      -4.4845      1.00000
    312      -4.4374      1.00000
    313      -4.3859      1.00000
    314      -4.3781      1.00000
    315      -4.3373      1.00000
    316      -4.3247      1.00000
    317      -4.2843      1.00000
    318      -4.2449      1.00000
    319      -4.2326      1.00000
    320      -4.2210      1.00000
    321      -4.1879      1.00000
    322      -4.1472      1.00000
    323      -4.1345      1.00000
    324      -4.1286      1.00000
    325      -4.1007      1.00000
    326      -4.0980      1.00000
    327      -4.0882      1.00000
    328      -4.0512      1.00000
    329      -4.0042      1.00000
    330      -3.9787      1.00000
    331      -3.9526      1.00000
    332      -3.8805      1.00000
    333      -3.8433      1.00000
    334      -3.8106      1.00000
    335      -3.7857      1.00000
    336      -3.7587      1.00000
    337      -3.7387      1.00000
    338      -3.7239      1.00000
    339      -3.6782      1.00000
    340      -3.6588      1.00000
    341      -3.6540      1.00000
    342      -3.6139      1.00000
    343      -3.5798      1.00000
    344      -3.5226      1.00000
    345      -3.4907      1.00000
    346      -3.4535      1.00000
    347      -3.4241      1.00000
    348      -3.3695      1.00000
    349      -3.3343      1.00000
    350      -3.3017      1.00000
    351      -3.2676      1.00000
    352      -3.1249      1.00000
    353      -3.0913      1.00000
    354      -3.0864      1.00000
    355      -3.0504      1.00000
    356      -2.9870      1.00000
    357      -2.9514      1.00000
    358      -2.9372      1.00000
    359      -2.8952      1.00000
    360      -2.8805      1.00000
    361      -2.8459      1.00000
    362      -2.8235      1.00000
    363      -2.7981      1.00000
    364      -2.7605      1.00000
    365      -2.7195      1.00000
    366      -2.6589      1.00000
    367      -2.6484      1.00000
    368      -2.5785      1.00000
    369      -2.4918      1.00000
    370      -2.4640      1.00000
    371      -2.3743      1.00000
    372      -2.2534      1.00000
    373      -2.1842      1.00000
    374      -2.0346      1.00000
    375      -1.9314      1.00000
    376      -1.8883      1.00000
    377      -1.8102      1.00000
    378      -1.7393      1.00000
    379      -1.7139      1.00000
    380      -1.6276      1.00000
    381      -1.4767      1.00000
    382      -1.4225      1.00000
    383      -1.4077      1.00000
    384      -1.2113      1.00000
    385      -1.0681      1.00000
    386       0.3314      0.00000
    387       3.2167      0.00000
    388       3.6910      0.00000
    389       4.1238      0.00000
    390       4.3110      0.00000
    391       4.5446      0.00000
    392       4.6958      0.00000
    393       4.7722      0.00000
    394       4.8418      0.00000
    395       4.9347      0.00000
    396       5.0994      0.00000
    397       5.2502      0.00000
    398       5.3132      0.00000
    399       5.3444      0.00000
    400       5.4032      0.00000
    401       5.4866      0.00000
    402       5.5225      0.00000
    403       5.6134      0.00000
    404       5.6888      0.00000
    405       5.7563      0.00000
    406       5.8259      0.00000
    407       5.9276      0.00000
    408       5.9346      0.00000
    409       6.0092      0.00000
    410       6.1116      0.00000
    411       6.1288      0.00000
    412       6.1319      0.00000
    413       6.1712      0.00000
    414       6.2374      0.00000
    415       6.3147      0.00000
    416       6.3668      0.00000
    417       6.3907      0.00000
    418       6.4750      0.00000
    419       6.5262      0.00000
    420       6.5735      0.00000
    421       6.6297      0.00000
    422       6.6558      0.00000
    423       6.6923      0.00000
    424       6.7128      0.00000
    425       6.7197      0.00000
    426       6.8019      0.00000
    427       6.8141      0.00000
    428       6.8843      0.00000
    429       6.9173      0.00000
    430       6.9429      0.00000
    431       6.9606      0.00000
    432       6.9950      0.00000
    433       7.0467      0.00000
    434       7.0920      0.00000
    435       7.1114      0.00000
    436       7.1303      0.00000
    437       7.2014      0.00000
    438       7.2424      0.00000
    439       7.2722      0.00000
    440       7.3730      0.00000
    441       7.3800      0.00000
    442       7.3932      0.00000
    443       7.4553      0.00000
    444       7.4729      0.00000
    445       7.4984      0.00000
    446       7.5248      0.00000
    447       7.5347      0.00000
    448       7.5538      0.00000
    449       7.5920      0.00000
    450       7.6495      0.00000
    451       7.6717      0.00000
    452       7.6755      0.00000
    453       7.6999      0.00000
    454       7.7275      0.00000
    455       7.7597      0.00000
    456       7.7740      0.00000
    457       7.8037      0.00000
    458       7.8421      0.00000
    459       7.8661      0.00000
    460       7.9013      0.00000
    461       7.9366      0.00000
    462       7.9559      0.00000
    463       7.9914      0.00000
    464       8.0037      0.00000
    465       8.0242      0.00000
    466       8.0472      0.00000
    467       8.1062      0.00000
    468       8.1326      0.00000
    469       8.1451      0.00000
    470       8.1599      0.00000
    471       8.1732      0.00000
    472       8.2219      0.00000
    473       8.2698      0.00000
    474       8.2861      0.00000
    475       8.3174      0.00000
    476       8.3535      0.00000
    477       8.3723      0.00000
    478       8.4009      0.00000
    479       8.4309      0.00000
    480       8.4668      0.00000
    481       8.4689      0.00000
    482       8.4882      0.00000
    483       8.5389      0.00000
    484       8.5408      0.00000
    485       8.5660      0.00000
    486       8.6089      0.00000
    487       8.6938      0.00000
    488       8.7215      0.00000
    489       8.7500      0.00000
    490       8.7741      0.00000
    491       8.7838      0.00000
    492       8.8321      0.00000
    493       8.8736      0.00000
    494       8.9016      0.00000
    495       8.9299      0.00000
    496       8.9487      0.00000
    497       8.9968      0.00000
    498       9.0394      0.00000
    499       9.0664      0.00000
    500       9.0941      0.00000
    501       9.1004      0.00000
    502       9.1685      0.00000
    503       9.2154      0.00000
    504       9.2550      0.00000
    505       9.2587      0.00000
    506       9.3027      0.00000
    507       9.3487      0.00000
    508       9.3828      0.00000
    509       9.4155      0.00000
    510       9.4468      0.00000
    511       9.4647      0.00000
    512       9.5013      0.00000
    513       9.5706      0.00000
    514       9.5950      0.00000
    515       9.6315      0.00000
    516       9.6560      0.00000
    517       9.7000      0.00000
    518       9.7029      0.00000
    519       9.7668      0.00000
    520       9.8113      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.896  16.359 -16.499   0.149  -0.020  -0.021   0.131  -0.018
 16.359   3.732  -6.555  -0.021   0.003   0.002  -0.018   0.004
-16.499  -6.555  15.568   0.029  -0.010  -0.014   0.013  -0.003
  0.149  -0.021   0.029 -74.283  -0.011  -0.009 -64.736  -0.005
 -0.020   0.003  -0.010  -0.011 -74.290  -0.003  -0.005 -64.763
 -0.021   0.002  -0.014  -0.009  -0.003 -74.270  -0.002  -0.001
  0.131  -0.018   0.013 -64.736  -0.005  -0.002 -56.471  -0.000
 -0.018   0.004  -0.003  -0.005 -64.763  -0.001  -0.000 -56.510
 -0.019   0.003  -0.006  -0.002  -0.001 -64.745   0.003   0.000
  0.081  -0.015  -0.002   7.829  -0.049  -0.056   4.348  -0.053
 -0.017   0.002   0.019  -0.049   8.011  -0.015  -0.053   4.550
 -0.012   0.007   0.015  -0.056  -0.015   8.013  -0.062  -0.017
 -0.003   0.027  -0.017  -0.020  -0.004   0.117  -0.018  -0.004
 -0.007   0.023  -0.015  -0.019   0.116  -0.004  -0.017   0.102
 -0.015  -0.026   0.019  -0.070  -0.014   0.008  -0.061  -0.011
 -0.002   0.007  -0.002  -0.004  -0.010  -0.012  -0.004  -0.007
 -0.004  -0.044   0.036  -0.120   0.004  -0.003  -0.105   0.004
  0.061  -0.011  -0.106   0.007  -0.002  -0.087   0.009  -0.001
  0.055  -0.010  -0.090   0.010  -0.087  -0.002   0.011  -0.078
 -0.046   0.011   0.107   0.048   0.015  -0.004   0.044   0.014
  0.018  -0.002  -0.033  -0.002   0.008   0.011  -0.001   0.008
 -0.091   0.020   0.169   0.084   0.001   0.009   0.075   0.000
 -0.104  -0.042   0.045  -0.002   0.006   0.047   0.001   0.006
 -0.091  -0.035   0.037  -0.005   0.048   0.006  -0.002   0.039
  0.095   0.042  -0.048  -0.022  -0.018   0.005  -0.018  -0.016
 -0.030  -0.013   0.013   0.006  -0.012  -0.014   0.006  -0.011
  0.166   0.066  -0.075  -0.040  -0.005  -0.018  -0.032  -0.005
 -0.003   0.001   0.008  -0.037  -0.003   0.012  -0.026  -0.002
 -0.005  -0.001   0.012   0.008   0.012   0.011   0.006   0.008
 -0.002   0.000   0.007  -0.032   0.010  -0.006  -0.022   0.006
  0.003   0.001  -0.006  -0.014  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.002  -0.006   0.003  -0.009  -0.004   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.001  -0.012  -0.015
  0.006   0.001  -0.014  -0.026  -0.003  -0.028  -0.018  -0.002
  0.004   0.000  -0.007   0.052   0.007  -0.001   0.058   0.007
  0.009   0.006  -0.001  -0.013  -0.010  -0.007  -0.014  -0.015
  0.004   0.001  -0.005   0.048   0.000   0.009   0.052  -0.006
 -0.005  -0.003   0.000   0.021   0.023   0.006   0.023   0.029
 -0.002  -0.002  -0.001   0.009  -0.001   0.012   0.010  -0.003
 -0.007  -0.005  -0.000   0.025   0.019   0.004   0.027   0.026
 -0.012  -0.008  -0.001   0.039   0.007   0.025   0.042   0.006
 pseudopotential strength for first ion, spin component:           2
-79.896  16.358 -16.498   0.149  -0.019  -0.020   0.131  -0.018
 16.358   3.732  -6.554  -0.021   0.003   0.001  -0.018   0.004
-16.498  -6.554  15.574   0.029  -0.010  -0.012   0.012  -0.003
  0.149  -0.021   0.029 -74.280  -0.010  -0.010 -64.734  -0.003
 -0.019   0.003  -0.010  -0.010 -74.289  -0.003  -0.003 -64.763
 -0.020   0.001  -0.012  -0.010  -0.003 -74.265  -0.003  -0.001
  0.131  -0.018   0.012 -64.734  -0.003  -0.003 -56.470   0.001
 -0.018   0.004  -0.003  -0.003 -64.763  -0.001   0.001 -56.510
 -0.018   0.002  -0.004  -0.003  -0.001 -64.741   0.002   0.000
  0.080  -0.015  -0.004   7.832  -0.048  -0.060   4.351  -0.052
 -0.017   0.003   0.019  -0.048   8.012  -0.017  -0.052   4.551
 -0.009   0.007   0.014  -0.060  -0.017   8.014  -0.065  -0.019
 -0.005   0.029  -0.021  -0.017  -0.003   0.118  -0.016  -0.003
 -0.005   0.023  -0.015  -0.019   0.116  -0.003  -0.017   0.101
 -0.017  -0.025   0.019  -0.070  -0.014   0.007  -0.061  -0.011
 -0.002   0.008  -0.004  -0.003  -0.009  -0.011  -0.003  -0.007
 -0.003  -0.044   0.034  -0.119   0.004  -0.003  -0.104   0.004
  0.064  -0.012  -0.107   0.004  -0.003  -0.088   0.006  -0.002
  0.053  -0.010  -0.091   0.010  -0.087  -0.003   0.011  -0.078
 -0.045   0.011   0.108   0.048   0.015  -0.003   0.043   0.014
  0.020  -0.003  -0.034  -0.003   0.007   0.011  -0.002   0.007
 -0.091   0.020   0.168   0.082   0.001   0.009   0.074  -0.000
 -0.109  -0.043   0.045   0.002   0.006   0.048   0.005   0.007
 -0.089  -0.035   0.037  -0.005   0.048   0.006  -0.002   0.039
  0.094   0.042  -0.048  -0.022  -0.017   0.003  -0.017  -0.016
 -0.032  -0.014   0.013   0.006  -0.010  -0.014   0.007  -0.009
  0.165   0.065  -0.074  -0.038  -0.004  -0.018  -0.030  -0.005
 -0.003   0.001   0.009  -0.034  -0.002   0.013  -0.024  -0.001
 -0.005  -0.001   0.012   0.008   0.013   0.012   0.006   0.009
 -0.002   0.001   0.007  -0.032   0.010  -0.007  -0.022   0.006
  0.002   0.001  -0.006  -0.014  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.003  -0.007   0.003  -0.009  -0.005   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.002  -0.011  -0.014
  0.006   0.001  -0.015  -0.026  -0.003  -0.029  -0.019  -0.002
  0.004   0.001  -0.008   0.044   0.005  -0.004   0.051   0.004
  0.009   0.006  -0.001  -0.014  -0.010  -0.011  -0.015  -0.015
  0.004   0.001  -0.006   0.048  -0.000   0.010   0.052  -0.006
 -0.004  -0.003  -0.000   0.021   0.024   0.007   0.023   0.030
 -0.002  -0.002  -0.001   0.010   0.000   0.013   0.011  -0.002
 -0.007  -0.005  -0.001   0.022   0.018   0.003   0.025   0.026
 -0.012  -0.009  -0.000   0.038   0.007   0.030   0.041   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.001   0.004   0.002   0.000   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.001   1.008   0.003  -0.306   0.114   0.078   0.327  -0.124  -0.086  -0.008   0.003   0.002  -0.231  -0.189   0.233  -0.066
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.306  -0.001   4.215   0.433   0.514  -2.393  -0.465  -0.552   0.057   0.010   0.012  -0.121  -0.079  -0.003  -0.067
  0.000   0.114   0.000   0.433   2.343   0.148  -0.465  -0.384  -0.159   0.010   0.011   0.003  -0.034   0.041   0.038   0.026
  0.000   0.078   0.001   0.514   0.148   2.453  -0.551  -0.159  -0.503   0.012   0.003   0.014   0.072  -0.028  -0.010   0.039
 -0.003   0.327   0.001  -2.393  -0.465  -0.551   2.587   0.499   0.591  -0.061  -0.011  -0.014   0.131   0.086   0.004   0.073
 -0.000  -0.124  -0.000  -0.465  -0.384  -0.159   0.499   0.432   0.172  -0.011  -0.011  -0.004   0.037  -0.045  -0.041  -0.028
 -0.000  -0.086  -0.001  -0.552  -0.159  -0.503   0.591   0.172   0.562  -0.014  -0.004  -0.014  -0.079   0.031   0.011  -0.043
 -0.000  -0.008  -0.000   0.057   0.010   0.012  -0.061  -0.011  -0.014   0.001   0.000   0.000  -0.004  -0.003  -0.001  -0.002
  0.000   0.003   0.000   0.010   0.011   0.003  -0.011  -0.011  -0.004   0.000   0.000   0.000  -0.001   0.002   0.001   0.001
  0.000   0.002   0.000   0.012   0.003   0.014  -0.014  -0.004  -0.014   0.000   0.000   0.000   0.003  -0.001  -0.001   0.001
 -0.001  -0.231   0.001  -0.121  -0.034   0.072   0.131   0.037  -0.079  -0.004  -0.001   0.003   1.981  -0.034   0.045  -0.012
 -0.001  -0.189   0.001  -0.079   0.041  -0.028   0.086  -0.045   0.031  -0.003   0.002  -0.001  -0.034   1.996   0.040  -0.005
  0.001   0.233  -0.001  -0.003   0.038  -0.010   0.004  -0.041   0.011  -0.001   0.001  -0.001   0.045   0.040   1.967   0.014
 -0.000  -0.066   0.000  -0.067   0.026   0.039   0.073  -0.028  -0.043  -0.002   0.001   0.001  -0.012  -0.005   0.014   2.002
  0.002   0.366  -0.002  -0.045   0.019   0.045   0.051  -0.021  -0.049  -0.003   0.001   0.002   0.064   0.056  -0.074   0.015
 -0.001   0.061   0.000   0.031   0.017  -0.002  -0.034  -0.018   0.002   0.001   0.000  -0.000  -0.017   0.008  -0.010   0.001
 -0.001   0.050   0.000   0.021   0.002   0.017  -0.023  -0.002  -0.018   0.001  -0.000   0.000   0.008  -0.019  -0.012  -0.002
  0.001  -0.063  -0.000   0.043   0.001  -0.004  -0.048  -0.002   0.004   0.001   0.000  -0.000  -0.010  -0.011  -0.006  -0.003
 -0.000   0.019   0.000   0.021   0.012   0.011  -0.023  -0.013  -0.012   0.001   0.000   0.000   0.001  -0.002  -0.003  -0.012
  0.001  -0.103  -0.001   0.087   0.001   0.001  -0.095  -0.001  -0.002   0.002   0.000   0.000  -0.016  -0.014   0.018  -0.002
 -0.000   0.008   0.000   0.004   0.002   0.000  -0.005  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.001   0.000
 -0.000   0.007   0.000   0.003   0.001   0.002  -0.003  -0.000  -0.003   0.000   0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.009  -0.000   0.006   0.000  -0.001  -0.007  -0.000   0.001   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
 -0.000   0.003   0.000   0.003   0.002   0.002  -0.003  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.014  -0.000   0.012   0.000   0.000  -0.013  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002  -0.000
  0.000  -0.028  -0.000   0.097   0.012  -0.001  -0.093  -0.012  -0.005   0.002   0.000   0.000  -0.011  -0.005   0.006  -0.002
  0.001  -0.007  -0.000  -0.034  -0.023  -0.023   0.035   0.019   0.020  -0.001  -0.000  -0.000  -0.005  -0.003   0.002  -0.004
  0.000  -0.020  -0.000   0.083  -0.004   0.018  -0.080  -0.001  -0.017   0.002  -0.000   0.000  -0.003  -0.006   0.001  -0.000
 -0.000   0.001   0.000   0.049   0.030   0.015  -0.049  -0.025  -0.015   0.001   0.001   0.000   0.000   0.003  -0.005   0.003
 -0.000  -0.002   0.000   0.018  -0.003   0.013  -0.017   0.001  -0.011   0.000  -0.000   0.000   0.002   0.001  -0.004  -0.005
 -0.001  -0.004  -0.000   0.054   0.033   0.008  -0.053  -0.027  -0.010   0.001   0.001   0.000  -0.000   0.004  -0.000  -0.008
 -0.001  -0.002   0.000   0.080   0.015   0.051  -0.078  -0.016  -0.043   0.002   0.000   0.001   0.006  -0.000   0.002  -0.002
  0.000  -0.001  -0.000   0.009   0.001  -0.002  -0.006  -0.001  -0.001   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003  -0.003  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.000  -0.001  -0.000   0.008  -0.002   0.002  -0.005  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001   0.002   0.000
 -0.000   0.000   0.000   0.004   0.004   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.000
 -0.000  -0.000  -0.000   0.002  -0.001   0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000  -0.001
 -0.000   0.000   0.000   0.007   0.001   0.006  -0.005  -0.001  -0.002   0.000   0.000   0.000  -0.002  -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   0.008  -0.000   0.010   0.002   0.002  -0.011  -0.002  -0.003   0.000   0.000   0.000   0.008   0.000  -0.001   0.004
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.010  -0.000   0.015   0.003   0.002  -0.016  -0.003  -0.002   0.000   0.000   0.000   0.009   0.000  -0.001   0.004
  0.000   0.002  -0.000   0.003   0.000  -0.000  -0.003  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
  0.000   0.002  -0.000   0.002  -0.000  -0.001  -0.003  -0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.000  -0.011   0.000  -0.016  -0.003  -0.003   0.017   0.003   0.003  -0.000  -0.000  -0.000  -0.010  -0.000   0.001  -0.004
 -0.000  -0.002   0.000  -0.003  -0.000  -0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.002
 -0.000  -0.003   0.000  -0.002  -0.000   0.000   0.003   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   0.008  -0.000   0.009   0.001   0.001  -0.010  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.001   0.002
 -0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.004  -0.000   0.004   0.001   0.000  -0.004  -0.002  -0.000   0.000   0.000   0.000   0.002   0.000  -0.000   0.001
  0.000   0.003  -0.000   0.003   0.001   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000   0.001   0.001  -0.001   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  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   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      0.0067: real time      0.0067
    FORNL :  cpu time      0.2529: real time      0.2535
    STRESS:  cpu time      2.6241: real time      2.6303
    FORCOR:  cpu time      0.4700: real time      0.4711
    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  1005.62489  1005.62489  1005.62489
  Ewald    1453.14362 -1471.49786 -5853.33500  -970.85904   646.12087 -1812.27251
  Hartree 24248.56467 21601.84869 17954.50635  -978.54819   525.35134 -1842.87557
  E(xc)   -4578.82731 -4578.84820 -4577.51038    -0.13575     0.16721    -0.31833
  Local  -41105.57510-35516.31261-27508.35911  1955.48208 -1165.11573  3658.64011
  n-local   451.92665   437.78678   420.65108     2.98562    -2.36873     2.15828
  augment  3757.37815  3750.39696  3759.59335    -1.88794    -1.72865    -1.31477
  Kinetic 14767.63754 14770.92703 14798.05020    -7.22376    -2.37687    -3.97430
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12689    -0.07433    -0.77862    -0.18698     0.04944     0.04293
  in kB      -0.08931    -0.05232    -0.54805    -0.13161     0.03480     0.03022
  external pressure =       -0.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2276.23
      direct lattice vectors                 reciprocal lattice vectors
    13.952516939  0.119547054  0.150684993     0.071320507  0.041820570 -0.000664320
    -6.869366938 11.713357664 -0.101506993    -0.000730993  0.084946458  0.000292605
     0.156305725 -0.046396796 13.859980366    -0.000780746  0.000167455  0.072159540

  length of vectors
    13.953842711 13.579442315 13.860939358     0.082680204  0.084950107  0.072163958


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.455E+03 0.111E+03 -.964E+03   0.457E+03 -.101E+03 0.963E+03   -.151E+01 -.106E+02 0.709E+00
   0.244E+03 -.489E+02 0.285E+03   -.242E+03 0.536E+02 -.279E+03   -.217E+01 -.474E+01 -.645E+01
   -.152E+02 -.284E+03 -.244E+03   0.163E+02 0.293E+03 0.252E+03   -.108E+01 -.889E+01 -.741E+01
   -.981E+02 -.207E+03 0.192E+03   0.101E+03 0.211E+03 -.191E+03   -.308E+01 -.455E+01 -.110E+01
   0.882E+03 0.605E+03 0.597E+02   -.888E+03 -.613E+03 -.662E+02   0.650E+01 0.741E+01 0.644E+01
   -.536E+02 -.263E+03 -.289E+03   0.511E+02 0.263E+03 0.290E+03   0.249E+01 -.144E+00 -.874E+00
   0.353E+03 0.894E+02 -.211E+03   -.343E+03 -.972E+02 0.208E+03   -.965E+01 0.780E+01 0.269E+01
   -.159E+02 0.303E+03 0.321E+03   0.678E+01 -.296E+03 -.314E+03   0.909E+01 -.655E+01 -.784E+01
   -.230E+02 0.358E+03 0.246E+03   0.236E+02 -.358E+03 -.243E+03   -.560E+00 -.659E+00 -.223E+01
   -.198E+03 -.150E+03 0.140E+03   0.198E+03 0.142E+03 -.142E+03   0.339E+00 0.781E+01 0.135E+01
   0.438E+02 0.274E+03 0.231E+03   -.339E+02 -.277E+03 -.226E+03   -.987E+01 0.370E+01 -.428E+01
   -.267E+03 0.431E+02 -.284E+03   0.265E+03 -.477E+02 0.277E+03   0.167E+01 0.458E+01 0.711E+01
   0.164E+01 -.272E+03 -.147E+03   -.557E+01 0.269E+03 0.151E+03   0.391E+01 0.273E+01 -.345E+01
   -.432E+02 0.266E+03 0.237E+03   0.377E+02 -.262E+03 -.235E+03   0.547E+01 -.436E+01 -.164E+01
   -.224E+03 -.239E+03 0.200E+03   0.222E+03 0.235E+03 -.203E+03   0.224E+01 0.449E+01 0.315E+01
   -.354E+02 0.263E+03 0.369E+03   0.389E+02 -.268E+03 -.370E+03   -.353E+01 0.454E+01 0.625E-01
   -.181E+03 0.271E+02 -.224E+03   0.180E+03 -.288E+02 0.229E+03   0.984E+00 0.162E+01 -.456E+01
   -.339E+03 0.119E+03 -.229E+03   0.340E+03 -.122E+03 0.221E+03   -.151E+01 0.270E+01 0.805E+01
   0.232E+03 -.187E+02 0.212E+03   -.233E+03 0.206E+02 -.203E+03   0.926E+00 -.194E+01 -.908E+01
   0.254E+03 -.101E+03 0.953E+02   -.253E+03 0.105E+03 -.102E+03   -.169E+01 -.436E+01 0.695E+01
   -.287E+02 -.289E+03 -.236E+03   0.175E+02 0.288E+03 0.237E+03   0.112E+02 0.854E+00 -.106E+01
   0.158E+03 0.194E+03 -.178E+03   -.161E+03 -.186E+03 0.181E+03   0.317E+01 -.765E+01 -.257E+01
   -.313E+02 -.270E+03 -.233E+03   0.345E+02 0.272E+03 0.227E+03   -.321E+01 -.217E+01 0.549E+01
   0.116E+03 0.232E+02 -.730E+02   -.116E+03 -.179E+02 0.723E+02   0.438E+00 -.549E+01 0.737E+00
   0.511E+02 0.149E+03 -.312E+02   -.481E+02 -.155E+03 0.285E+02   -.302E+01 0.589E+01 0.272E+01
   -.663E+02 -.188E+03 -.564E+02   0.695E+02 0.184E+03 0.568E+02   -.332E+01 0.466E+01 -.447E+00
   0.644E+02 -.734E+02 0.110E+03   -.653E+02 0.736E+02 -.108E+03   0.891E+00 -.325E+00 -.199E+01
   0.719E+02 -.115E+03 0.135E+03   -.713E+02 0.116E+03 -.140E+03   -.601E+00 -.125E+01 0.563E+01
   -.629E+02 0.595E+02 -.118E+03   0.647E+02 -.578E+02 0.123E+03   -.179E+01 -.180E+01 -.588E+01
   -.112E+03 0.924E+02 -.109E+03   0.111E+03 -.913E+02 0.106E+03   0.383E+00 -.113E+01 0.244E+01
   -.669E+02 0.102E+03 -.103E+03   0.668E+02 -.103E+03 0.101E+03   0.121E+00 0.120E+01 0.204E+01
   0.954E+02 0.725E+02 0.801E+02   -.100E+03 -.724E+02 -.768E+02   0.526E+01 -.178E-02 -.344E+01
   -.108E+03 -.469E+02 0.901E+02   0.105E+03 0.507E+02 -.882E+02   0.340E+01 -.400E+01 -.201E+01
   -.121E+03 -.380E+02 0.819E+02   0.126E+03 0.358E+02 -.811E+02   -.535E+01 0.226E+01 -.857E+00
   -.113E+03 -.533E+02 0.947E+02   0.114E+03 0.546E+02 -.951E+02   -.629E+00 -.136E+01 0.452E+00
   0.753E+02 -.687E+02 0.111E+03   -.749E+02 0.629E+02 -.116E+03   -.442E+00 0.608E+01 0.483E+01
   0.965E+02 0.691E+02 -.541E+02   -.952E+02 -.699E+02 0.585E+02   -.142E+01 0.760E+00 -.453E+01
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   0.892E+02 0.106E+03 -.330E+03   -.110E+03 -.917E+02 0.353E+03   0.213E+02 -.148E+02 -.232E+02
   -.636E+02 0.151E+03 0.259E+03   0.383E+02 -.164E+03 -.276E+03   0.255E+02 0.129E+02 0.165E+02
   0.408E+02 0.131E+03 -.355E+03   -.610E+02 -.122E+03 0.381E+03   0.202E+02 -.860E+01 -.260E+02
   -.166E+03 0.159E+03 0.313E+03   0.161E+03 -.172E+03 -.337E+03   0.506E+01 0.137E+02 0.233E+02
   0.993E+02 0.139E+03 -.315E+03   -.117E+03 -.128E+03 0.339E+03   0.181E+02 -.108E+02 -.236E+02
   -.505E+02 0.147E+03 0.320E+03   0.305E+02 -.161E+03 -.345E+03   0.201E+02 0.133E+02 0.245E+02
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   0.400E+03 -.727E+02 0.184E+03   -.430E+03 0.606E+02 -.191E+03   0.301E+02 0.122E+02 0.714E+01
   -.112E+03 0.366E+03 -.213E+02   0.135E+03 -.383E+03 0.342E+02   -.232E+02 0.171E+02 -.129E+02
   -.337E+03 -.389E+03 0.556E+02   0.345E+03 0.423E+03 -.540E+02   -.841E+01 -.340E+02 -.167E+01
   0.307E+03 0.162E+03 0.174E+03   -.331E+03 -.193E+03 -.176E+03   0.243E+02 0.314E+02 0.242E+01
   -.178E+03 0.234E+03 0.108E+03   0.216E+03 -.240E+03 -.112E+03   -.378E+02 0.562E+01 0.380E+01
   0.424E+03 -.211E+02 -.193E+03   -.445E+03 0.201E+02 0.207E+03   0.204E+02 0.103E+01 -.143E+02
   -.591E+02 0.421E+03 -.757E+02   0.796E+02 -.440E+03 0.971E+02   -.206E+02 0.190E+02 -.214E+02
   0.178E+01 -.358E+03 0.122E+03   -.201E+02 0.374E+03 -.146E+03   0.184E+02 -.161E+02 0.239E+02
   -.363E+03 0.682E+02 -.288E+02   0.389E+03 -.535E+02 0.166E+02   -.265E+02 -.148E+02 0.122E+02
   0.139E+03 -.396E+03 0.401E+02   -.169E+03 0.413E+03 -.517E+02   0.302E+02 -.169E+02 0.115E+02
   0.722E+02 -.333E+03 0.784E+02   -.985E+02 0.347E+03 -.986E+02   0.264E+02 -.138E+02 0.202E+02
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   0.306E+03 0.102E+03 -.141E+03   -.294E+03 -.115E+03 0.149E+03   -.123E+02 0.134E+02 -.826E+01
   0.556E+02 0.209E+03 0.110E+03   -.541E+02 -.214E+03 -.119E+03   -.145E+01 0.475E+01 0.837E+01
   0.262E+02 0.171E+03 0.151E+03   -.450E+02 -.160E+03 -.149E+03   0.189E+02 -.109E+02 -.194E+01
   -.796E+02 -.237E+03 -.416E+03   0.891E+02 0.245E+03 0.438E+03   -.954E+01 -.840E+01 -.224E+02
   -.839E+02 -.281E+03 -.406E+03   0.864E+02 0.294E+03 0.425E+03   -.253E+01 -.125E+02 -.195E+02
   0.169E+03 0.138E+03 -.318E+03   -.195E+03 -.120E+03 0.341E+03   0.264E+02 -.175E+02 -.227E+02
   0.239E+02 0.125E+03 0.328E+03   -.480E+02 -.129E+03 -.353E+03   0.241E+02 0.399E+01 0.252E+02
   0.154E+02 -.204E+03 0.393E+03   -.123E+02 0.200E+03 -.424E+03   -.310E+01 0.455E+01 0.310E+02
   0.144E+03 0.392E+03 -.244E+03   -.150E+03 -.391E+03 0.269E+03   0.630E+01 -.124E+01 -.257E+02
   0.615E+02 0.323E+03 0.365E+03   -.652E+02 -.337E+03 -.383E+03   0.362E+01 0.138E+02 0.178E+02
   0.279E+03 0.432E+01 -.289E+03   -.287E+03 -.282E+02 0.314E+03   0.791E+01 0.240E+02 -.253E+02
   -.128E+03 -.110E+03 0.333E+03   0.148E+03 0.878E+02 -.356E+03   -.200E+02 0.226E+02 0.235E+02
   -.195E+03 -.173E+03 0.372E+03   0.218E+03 0.165E+03 -.401E+03   -.230E+02 0.770E+01 0.299E+02
   -.999E+01 -.416E+03 -.244E+03   0.340E+02 0.444E+03 0.257E+03   -.242E+02 -.278E+02 -.132E+02
   0.698E+02 0.294E+03 0.482E+03   -.753E+02 -.308E+03 -.506E+03   0.547E+01 0.140E+02 0.244E+02
   0.210E+03 -.953E+01 0.269E+03   -.208E+03 0.340E+02 -.281E+03   -.212E+01 -.246E+02 0.113E+02
   -.163E+03 0.263E+02 -.374E+03   0.162E+03 -.484E+02 0.399E+03   0.117E+01 0.223E+02 -.251E+02
   0.201E+03 -.705E+02 0.277E+03   -.196E+03 0.986E+02 -.287E+03   -.578E+01 -.281E+02 0.981E+01
   0.216E+03 0.795E+02 0.325E+03   -.216E+03 -.671E+02 -.344E+03   -.257E+00 -.124E+02 0.182E+02
   -.178E+03 0.369E+02 -.296E+03   0.169E+03 -.619E+02 0.309E+03   0.843E+01 0.251E+02 -.136E+02
   -.247E+03 0.535E+02 -.283E+03   0.243E+03 -.763E+02 0.297E+03   0.336E+01 0.228E+02 -.134E+02
   0.144E+03 -.377E+03 -.158E+02   -.149E+03 0.397E+03 0.202E+02   0.475E+01 -.201E+02 -.436E+01
   0.146E+03 -.455E+03 0.187E+02   -.151E+03 0.480E+03 -.216E+02   0.512E+01 -.256E+02 0.284E+01
   0.739E+02 0.206E+03 -.472E+02   -.696E+02 -.214E+03 0.249E+02   -.435E+01 0.833E+01 0.224E+02
   -.885E+02 -.998E+01 -.214E+03   0.817E+02 0.619E+01 0.209E+03   0.689E+01 0.382E+01 0.500E+01
   0.453E+02 0.159E+03 0.289E+01   -.472E+02 -.150E+03 -.303E+02   0.189E+01 -.969E+01 0.276E+02
   0.345E+03 0.315E+03 0.799E+02   -.362E+03 -.328E+03 -.902E+02   0.178E+02 0.121E+02 0.103E+02
   -.311E+03 -.867E+02 -.320E+02   0.329E+03 0.102E+03 0.821E+01   -.178E+02 -.149E+02 0.239E+02
   -.343E+03 -.618E+02 -.384E+02   0.359E+03 0.727E+02 0.141E+02   -.160E+02 -.109E+02 0.244E+02
   0.947E+02 -.140E+03 -.568E+01   -.105E+03 0.131E+03 -.171E+02   0.106E+02 0.906E+01 0.229E+02
   0.311E+03 0.982E+02 0.252E+02   -.330E+03 -.114E+03 -.777E+00   0.194E+02 0.155E+02 -.246E+02
   -.344E+02 0.181E+03 0.145E+02   0.387E+02 -.187E+03 0.117E+02   -.432E+01 0.566E+01 -.262E+02
   0.175E+03 -.171E+03 0.191E+03   -.170E+03 0.185E+03 -.179E+03   -.430E+01 -.150E+02 -.113E+02
   0.310E+03 0.995E+00 0.369E+02   -.340E+03 -.307E+01 -.383E+02   0.300E+02 0.206E+01 0.150E+01
   -.253E+03 0.471E+03 -.875E+02   0.263E+03 -.496E+03 0.960E+02   -.106E+02 0.244E+02 -.860E+01
   -.156E+03 0.456E+03 -.381E+02   0.160E+03 -.479E+03 0.444E+02   -.439E+01 0.235E+02 -.633E+01
   -.202E+03 -.194E+03 0.712E+02   0.216E+03 0.197E+03 -.471E+02   -.145E+02 -.307E+01 -.242E+02
   -.153E+03 -.229E+03 0.634E+02   0.155E+03 0.241E+03 -.399E+02   -.196E+01 -.115E+02 -.235E+02
   -.534E+02 -.779E+02 0.820E+02   0.496E+02 0.642E+02 -.625E+02   0.379E+01 0.137E+02 -.196E+02
 -----------------------------------------------------------------------------------------------
   0.108E+02 0.499E+02 0.116E+02   0.121E-12 -.924E-12 -.256E-12   -.107E+02 -.499E+02 -.120E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.33930      3.91363      7.28798         0.065479     -0.011064     -0.117464
     -1.21459      2.60919     12.20417        -0.006031     -0.026276     -0.000431
     -1.54179      2.69845      1.43891        -0.022969     -0.002747     -0.004912
      3.27580      7.78126      7.66717         0.008507     -0.006264     -0.022018
      3.19784      2.86554      5.85430         0.042355      0.088099     -0.051517
     -1.21942     10.48694     10.67891         0.013498     -0.043675      0.036094
      5.26874      9.18206      1.59395         0.012877     -0.005978      0.012400
      8.43774      1.46997      3.03454        -0.024029     -0.002802     -0.019332
      8.75505      8.96840     12.56984         0.035643     -0.013378      0.010856
     -3.72808     11.48674     12.47288        -0.016558     -0.014010     -0.009851
      5.68638      8.92479     12.37655         0.023180     -0.035169     -0.009219
      8.43058      9.20712      1.64244        -0.018348      0.007446      0.004837
      1.51228      2.68731      1.62419        -0.029875      0.008093      0.030253
     -1.29167      5.16620      7.48280        -0.001831     -0.011362     -0.009561
      9.91105      4.15513      3.19099        -0.016267     -0.001327      0.009288
      5.49659      1.32473      2.83358        -0.022728      0.068548     -0.036479
      1.78212      5.17887     10.80207        -0.012609     -0.016463     -0.026559
      8.68512      1.23702      6.08555         0.031403      0.012873     -0.016862
     -1.30366     10.51181      7.71717         0.018891     -0.016094      0.038839
      5.43995      6.72839      3.39483         0.005707     -0.018151     -0.016253
      1.83639     10.52701     10.79211         0.009872      0.011626      0.016508
     -2.72449      7.83787     10.54985        -0.024275     -0.010173      0.021412
      8.73545      6.62072      6.35080        -0.000396     -0.021894      0.001220
     -1.27877      5.14496     10.70233         0.006120      0.000681      0.022559
      5.64048      1.21771      6.06670         0.049192      0.066159     -0.107989
      5.82077      6.81385      6.64548         0.001073      0.001137      0.013893
     -2.80153      7.75095      7.46573        -0.022909     -0.032363     -0.008637
      3.86655      3.98319      2.99477         0.012348     -0.029954     -0.025326
      3.28999      7.81945     10.83644         0.030710      0.000550      0.019137
     10.22500      4.01130      6.32657        -0.010374      0.015548      0.004778
      3.03766      0.06159      1.78240         0.033170      0.064651      0.018323
      1.80934      5.12097      7.54985         0.025426      0.026755      0.037073
      1.81611     10.36499      7.59963         0.012110      0.004761      0.025126
      1.82400      2.51038     12.25128        -0.009992     -0.017649      0.011519
      8.43626      6.65594      3.19440         0.010179     -0.028118      0.008179
      4.30428     11.76025     12.17352        -0.053641     -0.016636     -0.004540
     10.89392      0.24031      1.44670        -0.034768      0.025640      0.029884
     12.13018      1.13565      1.54827        -0.035297     -0.020543      0.003606
     -1.35327      8.87877     10.41317         0.011134      0.038128     -0.003713
      0.12505      5.34776     11.27947        -0.018587     -0.010932      0.017991
     -1.71710      6.75790      6.98315        -0.058638      0.056385     -0.020993
      2.52968      6.42353      7.07054         0.046433      0.049102     -0.010541
      6.99577      1.57774      6.65369        -0.098214     -0.007979     -0.028393
      5.28186     10.65555     11.96864        -0.002790     -0.035828      0.001302
      6.76273      9.68999      1.75991         0.024392      0.023550      0.001997
     -5.10033     10.47428     12.53832         0.023297      0.028379      0.001177
      8.59501      3.04715      3.15642        -0.002379     -0.010237     -0.009087
      5.60615      5.63925      7.57285        -0.071628      0.070600      0.028570
      4.79233      2.91103      2.45993         0.053726     -0.082115     -0.038373
      2.42124      8.95288     11.32861         0.032175     -0.050275     -0.006869
      0.36243     10.13723      7.27903         0.022685     -0.014004     -0.000161
      9.26787      5.04613      6.95554        -0.013044      0.023330      0.016645
      0.32095      2.30865     11.78005        -0.001229     -0.023710     -0.022892
      2.12629      1.20742      2.28519         0.045380     -0.068481      0.029235
      7.00355      6.39073      2.70411         0.005448     -0.015672     -0.014844
     11.22422      3.52460      2.30460        -0.015445     -0.001327     -0.005824
     -2.31368     10.99968     11.70486         0.001668     -0.002629      0.020012
     -1.81435      3.76699     11.23677         0.001346      0.001726     -0.005429
     11.58719      4.06084      7.04710         0.008982      0.002099      0.022995
      4.80005      7.91247      7.16093         0.035810      0.031573     -0.037293
     -1.77731     11.60892      6.39908         0.019904      0.087296     -0.067117
      4.73959      8.00838     11.16887        -0.037195     -0.028647     -0.017003
      4.78598      8.16317      2.73463         0.026966      0.016028      0.025424
      4.33074      0.07759      2.61227        -0.014132      0.014820     -0.011843
     -4.00193      7.66546      6.52930         0.012871      0.026512      0.011148
      2.36545      3.72191     11.50236        -0.010306      0.000656      0.000158
      2.50477      3.95540      2.34071        -0.106886     -0.033128     -0.053854
      3.04710     11.70157     11.35562        -0.012817     -0.009601     -0.001660
      8.81658      8.10485      2.98170        -0.000474     -0.016715      0.018114
      2.39922     11.56217      6.88314        -0.002914     -0.019147      0.006460
      2.62102      3.92527      6.97554         0.067442     -0.047043     -0.026973
     -4.08740      8.30303     11.40225         0.008053     -0.008088     -0.007607
      9.68176      0.87956      2.05576         0.006241     -0.027094     -0.001501
     -0.11581      2.90320      2.07484        -0.024754     -0.007575      0.041871
      0.26105     10.83934     11.24543        -0.011914     -0.002194      0.006309
     -2.21117      6.21996     11.14825         0.011804     -0.018815      0.010754
      0.42210      5.03454      6.97895        -0.024547      0.016746     -0.023292
      2.54192      9.07488      7.05199        -0.000543      0.023381     -0.016949
      4.57978      2.31081      6.68796         0.093319      0.000646     -0.006598
      7.28543      8.58655     12.01887        -0.055888     -0.018659     -0.027321
      4.28782     10.58514      1.90479        -0.015383      0.023670      0.013597
      2.59013      1.30400     11.82871         0.002669     -0.007829     -0.012231
      9.41823      5.69707      2.52479        -0.004920      0.004533     -0.003402
      7.21817      7.36700      6.85740        -0.029471     -0.033572      0.026118
      7.08573      1.04662      2.29571        -0.033601      0.029636     -0.007274
     -2.26127      9.15276      7.33476        -0.024947     -0.036535     -0.004453
      2.76238      6.48788     11.34081         0.021039      0.038988     -0.012463
      4.44609      5.35780      2.92593         0.042457      0.114106     -0.018670
     11.85140      1.40619     11.99936         0.007070      0.023776      0.009354
     -4.51593     10.45780      1.90037         0.029387      0.033958      0.014616
      9.64202      2.61352      6.53149        -0.025641     -0.029325      0.009173
     -1.37825      3.03634     13.71229         0.022561     -0.005899     -0.001892
     -1.39765     11.23786      9.23537        -0.001512      0.022434     -0.004787
     -1.17503      4.97839      9.19761         0.007474      0.008976      0.052282
      3.15010      7.73024      9.26171         0.022472      0.008966      0.037853
      5.55077      1.46946      4.59618         0.020048      0.011938      0.098770
      4.86577      8.77364      0.09743         0.012076     -0.018573     -0.018495
      3.41168      0.35662      0.33886        -0.013803      0.024294      0.051535
     10.47370      4.31435      4.86048        -0.012333      0.005767     -0.021625
      5.47145      6.59104      5.17852         0.021773     -0.026827      0.033396
     -3.20801      7.39498      8.88386        -0.001122     -0.010662     -0.042954
      1.88989      5.03781      9.04772        -0.007863      0.025162      0.055048
      3.63506      3.71636      4.55849         0.004305     -0.054485      0.127367
     10.66383      0.08580     13.77569        -0.024650     -0.016376      0.010123
      8.82147      8.40474      0.19189        -0.009760     -0.017736     -0.020282
      8.64896      0.75752      4.45430        -0.036071      0.000750     -0.022476
      2.13566     10.45822      9.07020         0.003888     -0.015347     -0.036287
      1.80422      2.78360     13.74080        -0.026816     -0.041009      0.009763
      8.44870      6.32979      4.69209        -0.008920     -0.014326     -0.004566
 -----------------------------------------------------------------------------------
    total drift:                                0.127751      0.039994     -0.313456


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.95257778 eV

  energy  without entropy=    -1003.95257778  energy(sigma->0) =    -1003.95257778
 
 d Force = 0.2415038E+00[-0.139E-01, 0.497E+00]  d Energy = 0.2558808E+00-0.144E-01
 d Force = 0.8064898E+01[ 0.634E+01, 0.979E+01]  d Ewald  = 0.1048007E+02-0.242E+01


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


    POTLOK:  cpu time      2.2886: real time      2.2940


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


 stress matrix after NEB project (eV)
     -0.12689     -0.18824      0.04293
     -0.18698     -0.07433      0.05140
      0.04432      0.04944     -0.77862
  FORCES: max atom, RMS     0.138598    0.054064
  FORCE total and by dimension    0.564441    0.127367
  Stress total and by dimension    0.840926    0.778616


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


    WAVPRE:  cpu time      0.0174: real time      0.0176
    FEWALD:  cpu time      0.0020: real time      0.0020
    GENKIN:  cpu time      0.0032: real time      0.0032

 real space projection operators:
  total allocation   :      44160.68 KBytes
  max/ min on nodes  :       1648.20        974.05

    ORTHCH:  cpu time      0.1655: real time      0.1659
    POTLOK:  cpu time      2.2636: real time      2.2690
    EDDIAG:  cpu time      0.4670: real time      0.4681
     LOOP+:  cpu time    237.2590: real time    237.8547


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




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


    TRIAL :  cpu time      2.4189: real time      2.4246
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4260: real time      2.4317

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.9532188E-04  (-0.1648184E-02)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1329294 magnetization       0.0570914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.60304550
  Ewald energy   TEWEN  =     -5871.11904981
  -Hartree energ DENC   =    -63804.62491844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.13666556
  PAW double counting   =     84661.02343399   -92095.89864699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.34984800
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95247659 eV

  energy without entropy =    -1003.95247659  energy(sigma->0) =    -1003.95247659


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




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


    TRIAL :  cpu time      3.0609: real time      3.0681
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0621: real time      3.0696

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.1219753E-03  (-0.1219746E-03)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1329294 magnetization       0.0570914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.60304550
  Ewald energy   TEWEN  =     -5871.11904981
  -Hartree energ DENC   =    -63804.62491844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.13666556
  PAW double counting   =     84661.02343399   -92095.89864699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.34996998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95259857 eV

  energy without entropy =    -1003.95259857  energy(sigma->0) =    -1003.95259857


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




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


    TRIAL :  cpu time      2.4158: real time      2.4215
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4168: real time      2.4228

 eigenvalue-minimisations  :  2630
 total energy-change (2. order) :-0.6975228E-05  (-0.6974314E-05)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1329294 magnetization       0.0570914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.60304550
  Ewald energy   TEWEN  =     -5871.11904981
  -Hartree energ DENC   =    -63804.62491844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.13666556
  PAW double counting   =     84661.02343399   -92095.89864699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.34997695
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95260554 eV

  energy without entropy =    -1003.95260554  energy(sigma->0) =    -1003.95260554


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




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


    TRIAL :  cpu time      1.8947: real time      1.8992
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.8957: real time      1.9006

 eigenvalue-minimisations  :  1900
 total energy-change (2. order) :-0.7241470E-06  (-0.7243593E-06)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1329294 magnetization       0.0570914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.60304550
  Ewald energy   TEWEN  =     -5871.11904981
  -Hartree energ DENC   =    -63804.62491844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.13666556
  PAW double counting   =     84661.02343399   -92095.89864699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.34997768
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95260626 eV

  energy without entropy =    -1003.95260626  energy(sigma->0) =    -1003.95260626


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




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


    TRIAL :  cpu time      1.7927: real time      1.7970
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1316: real time      0.1319
    --------------------------------------------
      LOOP:  cpu time      1.9262: real time      1.9311

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2683519E-06  (-0.2692140E-06)
 number of electron     770.9999952 magnetization       1.0000000
 augmentation part      164.1219983 magnetization       0.0572113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.60304550
  Ewald energy   TEWEN  =     -5871.11904981
  -Hartree energ DENC   =    -63804.62491844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.13666556
  PAW double counting   =     84661.02343399   -92095.89864699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.34997795
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95260653 eV

  energy without entropy =    -1003.95260653  energy(sigma->0) =    -1003.95260653


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




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


    POTLOK:  cpu time      0.4475: real time      0.4486
    SETDIJ:  cpu time      1.7635: real time      1.7677
    TRIAL :  cpu time      1.7878: real time      1.7922
    CORREC:  cpu time      3.1193: real time      3.1269
    CHARGE:  cpu time      0.1307: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time      7.2497: real time      7.2676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5464068E-04  (-0.2589013E-05)
 number of electron     770.9999952 magnetization       1.0000000
 augmentation part      164.1218158 magnetization       0.0572096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.60304550
  Ewald energy   TEWEN  =     -5871.11904981
  -Hartree energ DENC   =    -63805.96118062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20773984
  PAW double counting   =     84661.19432425   -92095.63504613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.51922652
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95255189 eV

  energy without entropy =    -1003.95255189  energy(sigma->0) =    -1003.95255189


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




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


    POTLOK:  cpu time      0.4469: real time      0.4479
    SETDIJ:  cpu time      1.7731: real time      1.7773
    TRIAL :  cpu time      1.7508: real time      1.7552
    CORREC:  cpu time      3.1558: real time      3.1635
    EDDIAG:  cpu time      0.4801: real time      0.4813
    CHARGE:  cpu time      0.1362: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.7441: real time      7.7629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2498826E-05  (-0.4546951E-05)
 number of electron     770.9999952 magnetization       1.0000000
 augmentation part      164.1229804 magnetization       0.0571997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.60304550
  Ewald energy   TEWEN  =     -5871.11904981
  -Hartree energ DENC   =    -63805.86864843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20365846
  PAW double counting   =     84661.14862162   -92095.56222504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.63479829
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95255439 eV

  energy without entropy =    -1003.95255439  energy(sigma->0) =    -1003.95255439


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


  average scaling for gradient   0.8630


 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 -88.1757       2 -54.1695       3 -52.7446       4 -54.7614       5 -54.9654
       6 -50.8006       7 -51.9276       8 -52.1854       9 -50.2304      10-103.8956
      11-104.6990      12-103.9529      13-105.4081      14-106.1294      15-104.6837
      16-105.4266      17-106.3207      18-105.7570      19-105.0715      20-105.3976
      21-105.3923      22-104.1950      23-105.4636      24 -85.2879      25 -85.8018
      26 -85.1862      27 -84.4144      28 -85.4171      29 -85.4482      30 -84.8141
      31 -84.0852      32 -86.6279      33 -85.3858      34 -85.1669      35 -84.0460
      36 -86.0383      37 -86.1540      38-126.3460      39-122.9504      40-125.6060
      41-124.9588      42-127.2650      43-125.9562      44-125.5890      45-123.2513
      46-122.4544      47-123.6492      48-125.1933      49-125.4301      50-125.4281
      51-125.3815      52-125.0131      53-126.3166      54-124.6051      55-124.4579
      56-124.0276      57-122.7000      58-126.2907      59-125.1840      60-126.4417
      61-125.6487      62-125.2074      63-123.6728      64-124.5134      65-124.7398
      66-125.4398      67-125.3557      68-125.7462      69-124.1167      70-125.4322
      71-127.4384      72-122.4890      73-126.2374      74-124.1891      75-123.1462
      76-124.9503      77-126.3141      78-126.5391      79-127.6418      80-122.5866
      81-125.9923      82-124.7991      83-124.2789      84-125.2376      85-123.8266
      86-124.8114      87-125.6749      88-125.3464      89-126.8677      90-124.2748
      91-125.2028      92-125.6105      93-123.0924      94-125.6007      95-126.7764
      96-125.8100      97-123.5659      98-124.2332      99-124.8044     100-125.4075
     101-124.4571     102-126.4841     103-126.8567     104-127.2574     105-122.2252
     106-123.9622     107-125.4973     108-125.4045     109-124.5931
 
 
 
 E-fermi :  -0.7531     XC(G=0):  -6.7261     alpha+bet : -6.1781

 Fermi energy:        -0.7530873102

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9140      1.00000
      2    -140.7143      1.00000
      3    -140.1173      1.00000
      4    -138.6777      1.00000
      5    -138.1179      1.00000
      6    -137.8652      1.00000
      7    -136.7360      1.00000
      8    -136.1602      1.00000
      9    -115.5268      1.00000
     10    -107.1444      1.00000
     11    -106.9542      1.00000
     12    -106.5819      1.00000
     13    -106.2892      1.00000
     14    -106.2460      1.00000
     15    -106.2316      1.00000
     16    -106.2225      1.00000
     17    -106.2130      1.00000
     18    -105.8930      1.00000
     19    -105.5219      1.00000
     20    -105.5076      1.00000
     21    -105.0170      1.00000
     22    -104.7753      1.00000
     23    -104.7152      1.00000
     24     -95.1762      1.00000
     25     -95.1468      1.00000
     26     -95.1251      1.00000
     27     -94.9584      1.00000
     28     -94.9297      1.00000
     29     -94.9166      1.00000
     30     -94.3529      1.00000
     31     -94.3376      1.00000
     32     -94.3121      1.00000
     33     -92.9513      1.00000
     34     -92.8890      1.00000
     35     -92.8329      1.00000
     36     -92.4051      1.00000
     37     -92.3021      1.00000
     38     -92.2920      1.00000
     39     -92.1603      1.00000
     40     -92.0440      1.00000
     41     -92.0388      1.00000
     42     -90.9588      1.00000
     43     -90.9518      1.00000
     44     -90.9416      1.00000
     45     -90.3857      1.00000
     46     -90.3749      1.00000
     47     -90.3672      1.00000
     48     -71.5666      1.00000
     49     -71.3728      1.00000
     50     -71.3557      1.00000
     51     -66.9010      1.00000
     52     -66.8688      1.00000
     53     -66.8503      1.00000
     54     -66.7163      1.00000
     55     -66.6743      1.00000
     56     -66.6553      1.00000
     57     -66.3413      1.00000
     58     -66.3114      1.00000
     59     -66.2779      1.00000
     60     -66.0465      1.00000
     61     -66.0308      1.00000
     62     -66.0060      1.00000
     63     -65.9957      1.00000
     64     -65.9868      1.00000
     65     -65.9855      1.00000
     66     -65.9761      1.00000
     67     -65.9723      1.00000
     68     -65.9679      1.00000
     69     -65.9664      1.00000
     70     -65.9572      1.00000
     71     -65.9296      1.00000
     72     -65.9169      1.00000
     73     -65.9089      1.00000
     74     -65.8833      1.00000
     75     -65.6601      1.00000
     76     -65.6356      1.00000
     77     -65.5678      1.00000
     78     -65.3052      1.00000
     79     -65.2568      1.00000
     80     -65.2549      1.00000
     81     -65.2306      1.00000
     82     -65.2220      1.00000
     83     -65.1871      1.00000
     84     -64.7913      1.00000
     85     -64.7524      1.00000
     86     -64.6927      1.00000
     87     -64.5377      1.00000
     88     -64.5084      1.00000
     89     -64.4887      1.00000
     90     -64.4654      1.00000
     91     -64.4509      1.00000
     92     -64.3929      1.00000
     93     -25.9326      1.00000
     94     -25.9163      1.00000
     95     -25.4324      1.00000
     96     -25.0810      1.00000
     97     -24.9480      1.00000
     98     -24.8178      1.00000
     99     -24.7658      1.00000
    100     -24.7603      1.00000
    101     -24.6428      1.00000
    102     -24.5194      1.00000
    103     -24.0685      1.00000
    104     -24.0177      1.00000
    105     -23.8084      1.00000
    106     -23.6889      1.00000
    107     -23.6169      1.00000
    108     -23.4741      1.00000
    109     -23.4529      1.00000
    110     -23.4036      1.00000
    111     -23.1832      1.00000
    112     -23.1112      1.00000
    113     -23.0712      1.00000
    114     -23.0504      1.00000
    115     -22.9697      1.00000
    116     -22.9389      1.00000
    117     -22.7993      1.00000
    118     -22.7837      1.00000
    119     -22.6253      1.00000
    120     -22.5512      1.00000
    121     -22.5204      1.00000
    122     -22.5166      1.00000
    123     -22.4224      1.00000
    124     -22.2967      1.00000
    125     -22.2840      1.00000
    126     -22.1636      1.00000
    127     -22.1123      1.00000
    128     -22.1022      1.00000
    129     -22.0612      1.00000
    130     -22.0536      1.00000
    131     -21.9657      1.00000
    132     -21.9462      1.00000
    133     -21.9014      1.00000
    134     -21.8768      1.00000
    135     -21.7422      1.00000
    136     -21.7172      1.00000
    137     -21.7099      1.00000
    138     -21.6221      1.00000
    139     -21.4903      1.00000
    140     -21.4583      1.00000
    141     -21.3519      1.00000
    142     -21.1568      1.00000
    143     -21.1224      1.00000
    144     -21.0906      1.00000
    145     -21.0407      1.00000
    146     -21.0093      1.00000
    147     -20.9258      1.00000
    148     -20.9025      1.00000
    149     -20.8346      1.00000
    150     -20.8174      1.00000
    151     -20.5371      1.00000
    152     -20.3518      1.00000
    153     -20.3335      1.00000
    154     -20.1024      1.00000
    155     -19.8706      1.00000
    156     -19.8506      1.00000
    157     -19.7544      1.00000
    158     -19.4760      1.00000
    159     -19.2646      1.00000
    160     -19.0926      1.00000
    161     -18.9370      1.00000
    162     -18.6946      1.00000
    163     -18.5705      1.00000
    164     -18.4135      1.00000
    165     -14.4918      1.00000
    166     -14.4361      1.00000
    167     -13.6055      1.00000
    168     -13.2730      1.00000
    169     -12.8373      1.00000
    170     -12.5075      1.00000
    171     -12.3989      1.00000
    172     -12.2726      1.00000
    173     -12.0293      1.00000
    174     -11.9189      1.00000
    175     -11.6026      1.00000
    176     -11.5596      1.00000
    177     -11.4330      1.00000
    178     -11.1880      1.00000
    179     -11.1370      1.00000
    180     -11.0584      1.00000
    181     -10.8061      1.00000
    182     -10.5879      1.00000
    183     -10.5202      1.00000
    184     -10.4660      1.00000
    185     -10.4432      1.00000
    186     -10.2562      1.00000
    187     -10.2386      1.00000
    188     -10.1183      1.00000
    189      -9.9498      1.00000
    190      -9.8649      1.00000
    191      -9.7740      1.00000
    192      -9.7416      1.00000
    193      -9.6679      1.00000
    194      -9.6280      1.00000
    195      -9.5333      1.00000
    196      -9.4731      1.00000
    197      -9.3888      1.00000
    198      -9.3442      1.00000
    199      -9.2309      1.00000
    200      -9.1476      1.00000
    201      -9.0609      1.00000
    202      -8.9649      1.00000
    203      -8.9171      1.00000
    204      -8.8552      1.00000
    205      -8.7821      1.00000
    206      -8.7408      1.00000
    207      -8.7075      1.00000
    208      -8.6665      1.00000
    209      -8.4979      1.00000
    210      -8.4809      1.00000
    211      -8.4162      1.00000
    212      -8.3273      1.00000
    213      -8.3098      1.00000
    214      -8.2808      1.00000
    215      -8.1951      1.00000
    216      -8.0952      1.00000
    217      -8.0429      1.00000
    218      -8.0079      1.00000
    219      -7.9412      1.00000
    220      -7.9013      1.00000
    221      -7.8791      1.00000
    222      -7.8052      1.00000
    223      -7.7092      1.00000
    224      -7.6410      1.00000
    225      -7.6278      1.00000
    226      -7.5566      1.00000
    227      -7.4875      1.00000
    228      -7.4513      1.00000
    229      -7.3385      1.00000
    230      -7.2840      1.00000
    231      -7.2616      1.00000
    232      -7.2171      1.00000
    233      -7.2017      1.00000
    234      -7.1359      1.00000
    235      -7.0549      1.00000
    236      -7.0201      1.00000
    237      -6.9617      1.00000
    238      -6.9526      1.00000
    239      -6.8379      1.00000
    240      -6.7789      1.00000
    241      -6.7274      1.00000
    242      -6.6682      1.00000
    243      -6.6130      1.00000
    244      -6.5532      1.00000
    245      -6.5127      1.00000
    246      -6.4700      1.00000
    247      -6.4380      1.00000
    248      -6.4151      1.00000
    249      -6.3651      1.00000
    250      -6.3115      1.00000
    251      -6.2916      1.00000
    252      -6.2339      1.00000
    253      -6.2202      1.00000
    254      -6.1844      1.00000
    255      -6.1359      1.00000
    256      -6.1163      1.00000
    257      -6.0854      1.00000
    258      -6.0802      1.00000
    259      -6.0314      1.00000
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    387       3.1069      0.00000
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    390       4.1422      0.00000
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    392       4.4209      0.00000
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    411       6.0721      0.00000
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    413       6.1506      0.00000
    414       6.1922      0.00000
    415       6.2942      0.00000
    416       6.3560      0.00000
    417       6.3738      0.00000
    418       6.4584      0.00000
    419       6.5123      0.00000
    420       6.5482      0.00000
    421       6.5720      0.00000
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    447       7.5239      0.00000
    448       7.5479      0.00000
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    450       7.6118      0.00000
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    478       8.3929      0.00000
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    519       9.7616      0.00000
    520       9.7721      0.00000
 Fermi energy:        -0.7530873102

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8192      1.00000
      2    -140.7143      1.00000
      3    -140.1172      1.00000
      4    -138.6777      1.00000
      5    -138.1179      1.00000
      6    -137.8652      1.00000
      7    -136.7360      1.00000
      8    -136.1602      1.00000
      9    -115.5231      1.00000
     10    -107.1444      1.00000
     11    -106.9543      1.00000
     12    -106.5818      1.00000
     13    -106.2892      1.00000
     14    -106.2460      1.00000
     15    -106.2316      1.00000
     16    -106.2225      1.00000
     17    -106.2130      1.00000
     18    -105.8930      1.00000
     19    -105.5219      1.00000
     20    -105.5076      1.00000
     21    -105.0170      1.00000
     22    -104.7753      1.00000
     23    -104.7152      1.00000
     24     -95.0419      1.00000
     25     -95.0238      1.00000
     26     -94.9582      1.00000
     27     -94.9566      1.00000
     28     -94.9296      1.00000
     29     -94.9165      1.00000
     30     -94.3528      1.00000
     31     -94.3376      1.00000
     32     -94.3122      1.00000
     33     -92.9513      1.00000
     34     -92.8890      1.00000
     35     -92.8329      1.00000
     36     -92.4051      1.00000
     37     -92.3021      1.00000
     38     -92.2920      1.00000
     39     -92.1603      1.00000
     40     -92.0440      1.00000
     41     -92.0388      1.00000
     42     -90.9588      1.00000
     43     -90.9518      1.00000
     44     -90.9416      1.00000
     45     -90.3857      1.00000
     46     -90.3749      1.00000
     47     -90.3672      1.00000
     48     -71.5624      1.00000
     49     -71.3724      1.00000
     50     -71.3488      1.00000
     51     -66.9010      1.00000
     52     -66.8687      1.00000
     53     -66.8502      1.00000
     54     -66.7163      1.00000
     55     -66.6743      1.00000
     56     -66.6554      1.00000
     57     -66.3412      1.00000
     58     -66.3112      1.00000
     59     -66.2778      1.00000
     60     -66.0465      1.00000
     61     -66.0308      1.00000
     62     -66.0060      1.00000
     63     -65.9957      1.00000
     64     -65.9868      1.00000
     65     -65.9854      1.00000
     66     -65.9761      1.00000
     67     -65.9722      1.00000
     68     -65.9679      1.00000
     69     -65.9664      1.00000
     70     -65.9572      1.00000
     71     -65.9296      1.00000
     72     -65.9169      1.00000
     73     -65.9089      1.00000
     74     -65.8833      1.00000
     75     -65.6601      1.00000
     76     -65.6356      1.00000
     77     -65.5678      1.00000
     78     -65.3052      1.00000
     79     -65.2568      1.00000
     80     -65.2549      1.00000
     81     -65.2306      1.00000
     82     -65.2220      1.00000
     83     -65.1871      1.00000
     84     -64.7913      1.00000
     85     -64.7524      1.00000
     86     -64.6927      1.00000
     87     -64.5377      1.00000
     88     -64.5084      1.00000
     89     -64.4887      1.00000
     90     -64.4654      1.00000
     91     -64.4509      1.00000
     92     -64.3929      1.00000
     93     -25.9166      1.00000
     94     -25.8978      1.00000
     95     -25.3790      1.00000
     96     -25.0770      1.00000
     97     -24.9480      1.00000
     98     -24.7659      1.00000
     99     -24.7620      1.00000
    100     -24.7577      1.00000
    101     -24.6418      1.00000
    102     -24.5192      1.00000
    103     -24.0227      1.00000
    104     -24.0174      1.00000
    105     -23.8080      1.00000
    106     -23.6881      1.00000
    107     -23.5898      1.00000
    108     -23.4719      1.00000
    109     -23.4511      1.00000
    110     -23.3534      1.00000
    111     -23.1832      1.00000
    112     -23.1103      1.00000
    113     -23.0688      1.00000
    114     -23.0501      1.00000
    115     -22.9697      1.00000
    116     -22.8512      1.00000
    117     -22.7991      1.00000
    118     -22.7835      1.00000
    119     -22.6247      1.00000
    120     -22.5469      1.00000
    121     -22.5189      1.00000
    122     -22.5153      1.00000
    123     -22.4223      1.00000
    124     -22.2966      1.00000
    125     -22.2839      1.00000
    126     -22.1634      1.00000
    127     -22.1075      1.00000
    128     -22.1002      1.00000
    129     -22.0609      1.00000
    130     -22.0535      1.00000
    131     -21.9660      1.00000
    132     -21.9462      1.00000
    133     -21.8994      1.00000
    134     -21.8765      1.00000
    135     -21.7412      1.00000
    136     -21.7171      1.00000
    137     -21.7099      1.00000
    138     -21.6219      1.00000
    139     -21.4903      1.00000
    140     -21.4583      1.00000
    141     -21.3519      1.00000
    142     -21.1568      1.00000
    143     -21.1207      1.00000
    144     -21.0904      1.00000
    145     -21.0405      1.00000
    146     -21.0093      1.00000
    147     -20.9256      1.00000
    148     -20.9020      1.00000
    149     -20.8344      1.00000
    150     -20.8172      1.00000
    151     -20.5370      1.00000
    152     -20.3517      1.00000
    153     -20.3335      1.00000
    154     -20.1020      1.00000
    155     -19.8705      1.00000
    156     -19.8506      1.00000
    157     -19.7544      1.00000
    158     -19.4759      1.00000
    159     -19.2646      1.00000
    160     -19.0926      1.00000
    161     -18.9370      1.00000
    162     -18.6946      1.00000
    163     -18.5705      1.00000
    164     -18.4135      1.00000
    165     -14.4666      1.00000
    166     -14.3779      1.00000
    167     -13.5577      1.00000
    168     -13.2730      1.00000
    169     -12.7873      1.00000
    170     -12.4865      1.00000
    171     -12.3645      1.00000
    172     -12.2701      1.00000
    173     -12.0282      1.00000
    174     -11.9160      1.00000
    175     -11.5997      1.00000
    176     -11.5283      1.00000
    177     -11.4307      1.00000
    178     -11.1743      1.00000
    179     -11.1358      1.00000
    180     -11.0561      1.00000
    181     -10.7857      1.00000
    182     -10.5715      1.00000
    183     -10.5152      1.00000
    184     -10.4509      1.00000
    185     -10.4376      1.00000
    186     -10.2479      1.00000
    187     -10.2144      1.00000
    188     -10.0928      1.00000
    189      -9.9457      1.00000
    190      -9.8451      1.00000
    191      -9.7717      1.00000
    192      -9.7280      1.00000
    193      -9.6641      1.00000
    194      -9.6228      1.00000
    195      -9.5229      1.00000
    196      -9.4691      1.00000
    197      -9.3828      1.00000
    198      -9.3271      1.00000
    199      -9.2053      1.00000
    200      -9.1250      1.00000
    201      -9.0551      1.00000
    202      -8.9617      1.00000
    203      -8.9169      1.00000
    204      -8.8539      1.00000
    205      -8.7812      1.00000
    206      -8.7362      1.00000
    207      -8.6966      1.00000
    208      -8.6634      1.00000
    209      -8.4901      1.00000
    210      -8.4566      1.00000
    211      -8.3762      1.00000
    212      -8.3099      1.00000
    213      -8.2940      1.00000
    214      -8.2771      1.00000
    215      -8.1859      1.00000
    216      -8.0757      1.00000
    217      -8.0403      1.00000
    218      -8.0062      1.00000
    219      -7.9389      1.00000
    220      -7.9009      1.00000
    221      -7.8765      1.00000
    222      -7.8011      1.00000
    223      -7.7059      1.00000
    224      -7.6318      1.00000
    225      -7.5848      1.00000
    226      -7.5280      1.00000
    227      -7.4798      1.00000
    228      -7.4292      1.00000
    229      -7.3344      1.00000
    230      -7.2705      1.00000
    231      -7.2480      1.00000
    232      -7.2029      1.00000
    233      -7.1491      1.00000
    234      -7.1183      1.00000
    235      -7.0495      1.00000
    236      -7.0176      1.00000
    237      -6.9537      1.00000
    238      -6.9111      1.00000
    239      -6.8329      1.00000
    240      -6.7425      1.00000
    241      -6.7222      1.00000
    242      -6.6471      1.00000
    243      -6.6001      1.00000
    244      -6.5479      1.00000
    245      -6.5033      1.00000
    246      -6.4658      1.00000
    247      -6.4356      1.00000
    248      -6.4092      1.00000
    249      -6.3611      1.00000
    250      -6.3091      1.00000
    251      -6.2835      1.00000
    252      -6.2321      1.00000
    253      -6.2145      1.00000
    254      -6.1617      1.00000
    255      -6.1347      1.00000
    256      -6.1031      1.00000
    257      -6.0834      1.00000
    258      -6.0753      1.00000
    259      -6.0304      1.00000
    260      -5.9710      1.00000
    261      -5.9351      1.00000
    262      -5.8775      1.00000
    263      -5.8598      1.00000
    264      -5.8367      1.00000
    265      -5.7742      1.00000
    266      -5.7413      1.00000
    267      -5.7076      1.00000
    268      -5.6758      1.00000
    269      -5.6524      1.00000
    270      -5.6409      1.00000
    271      -5.6212      1.00000
    272      -5.5823      1.00000
    273      -5.5392      1.00000
    274      -5.5166      1.00000
    275      -5.5095      1.00000
    276      -5.4866      1.00000
    277      -5.4796      1.00000
    278      -5.4599      1.00000
    279      -5.4081      1.00000
    280      -5.3804      1.00000
    281      -5.3501      1.00000
    282      -5.3341      1.00000
    283      -5.3150      1.00000
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    285      -5.2581      1.00000
    286      -5.2247      1.00000
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    288      -5.1711      1.00000
    289      -5.1387      1.00000
    290      -5.1155      1.00000
    291      -5.0874      1.00000
    292      -5.0421      1.00000
    293      -4.9977      1.00000
    294      -4.9705      1.00000
    295      -4.9530      1.00000
    296      -4.9236      1.00000
    297      -4.9101      1.00000
    298      -4.8864      1.00000
    299      -4.8678      1.00000
    300      -4.8392      1.00000
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    303      -4.7544      1.00000
    304      -4.7275      1.00000
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    308      -4.5776      1.00000
    309      -4.5550      1.00000
    310      -4.4899      1.00000
    311      -4.4838      1.00000
    312      -4.4373      1.00000
    313      -4.3860      1.00000
    314      -4.3769      1.00000
    315      -4.3364      1.00000
    316      -4.3238      1.00000
    317      -4.2834      1.00000
    318      -4.2434      1.00000
    319      -4.2311      1.00000
    320      -4.2216      1.00000
    321      -4.1881      1.00000
    322      -4.1458      1.00000
    323      -4.1343      1.00000
    324      -4.1276      1.00000
    325      -4.1011      1.00000
    326      -4.0976      1.00000
    327      -4.0871      1.00000
    328      -4.0494      1.00000
    329      -4.0048      1.00000
    330      -3.9779      1.00000
    331      -3.9524      1.00000
    332      -3.8806      1.00000
    333      -3.8432      1.00000
    334      -3.8099      1.00000
    335      -3.7850      1.00000
    336      -3.7589      1.00000
    337      -3.7389      1.00000
    338      -3.7237      1.00000
    339      -3.6783      1.00000
    340      -3.6588      1.00000
    341      -3.6542      1.00000
    342      -3.6133      1.00000
    343      -3.5797      1.00000
    344      -3.5216      1.00000
    345      -3.4898      1.00000
    346      -3.4519      1.00000
    347      -3.4237      1.00000
    348      -3.3710      1.00000
    349      -3.3356      1.00000
    350      -3.3023      1.00000
    351      -3.2682      1.00000
    352      -3.1253      1.00000
    353      -3.0911      1.00000
    354      -3.0852      1.00000
    355      -3.0492      1.00000
    356      -2.9870      1.00000
    357      -2.9524      1.00000
    358      -2.9361      1.00000
    359      -2.8941      1.00000
    360      -2.8801      1.00000
    361      -2.8469      1.00000
    362      -2.8236      1.00000
    363      -2.7974      1.00000
    364      -2.7601      1.00000
    365      -2.7183      1.00000
    366      -2.6601      1.00000
    367      -2.6496      1.00000
    368      -2.5772      1.00000
    369      -2.4928      1.00000
    370      -2.4649      1.00000
    371      -2.3727      1.00000
    372      -2.2544      1.00000
    373      -2.1858      1.00000
    374      -2.0370      1.00000
    375      -1.9287      1.00000
    376      -1.8856      1.00000
    377      -1.8109      1.00000
    378      -1.7403      1.00000
    379      -1.7145      1.00000
    380      -1.6248      1.00000
    381      -1.4742      1.00000
    382      -1.4199      1.00000
    383      -1.4092      1.00000
    384      -1.2134      1.00000
    385      -1.0701      1.00000
    386       0.3340      0.00000
    387       3.2177      0.00000
    388       3.6913      0.00000
    389       4.1237      0.00000
    390       4.3115      0.00000
    391       4.5445      0.00000
    392       4.6955      0.00000
    393       4.7725      0.00000
    394       4.8419      0.00000
    395       4.9351      0.00000
    396       5.0997      0.00000
    397       5.2495      0.00000
    398       5.3139      0.00000
    399       5.3447      0.00000
    400       5.4026      0.00000
    401       5.4861      0.00000
    402       5.5224      0.00000
    403       5.6131      0.00000
    404       5.6888      0.00000
    405       5.7555      0.00000
    406       5.8247      0.00000
    407       5.9266      0.00000
    408       5.9343      0.00000
    409       6.0091      0.00000
    410       6.0529      0.00000
    411       6.1118      0.00000
    412       6.1289      0.00000
    413       6.1710      0.00000
    414       6.2375      0.00000
    415       6.3148      0.00000
    416       6.3669      0.00000
    417       6.3905      0.00000
    418       6.4743      0.00000
    419       6.5262      0.00000
    420       6.5730      0.00000
    421       6.5916      0.00000
    422       6.6292      0.00000
    423       6.6870      0.00000
    424       6.6919      0.00000
    425       6.7127      0.00000
    426       6.7405      0.00000
    427       6.8137      0.00000
    428       6.8839      0.00000
    429       6.9169      0.00000
    430       6.9425      0.00000
    431       6.9609      0.00000
    432       6.9945      0.00000
    433       7.0470      0.00000
    434       7.0915      0.00000
    435       7.1112      0.00000
    436       7.1307      0.00000
    437       7.1788      0.00000
    438       7.2003      0.00000
    439       7.2508      0.00000
    440       7.2911      0.00000
    441       7.3424      0.00000
    442       7.3725      0.00000
    443       7.3924      0.00000
    444       7.4549      0.00000
    445       7.4980      0.00000
    446       7.5247      0.00000
    447       7.5341      0.00000
    448       7.5532      0.00000
    449       7.5917      0.00000
    450       7.6238      0.00000
    451       7.6495      0.00000
    452       7.6742      0.00000
    453       7.7001      0.00000
    454       7.7271      0.00000
    455       7.7595      0.00000
    456       7.7734      0.00000
    457       7.8034      0.00000
    458       7.8282      0.00000
    459       7.8409      0.00000
    460       7.8656      0.00000
    461       7.9017      0.00000
    462       7.9283      0.00000
    463       7.9559      0.00000
    464       7.9918      0.00000
    465       8.0238      0.00000
    466       8.0468      0.00000
    467       8.1054      0.00000
    468       8.1323      0.00000
    469       8.1451      0.00000
    470       8.1591      0.00000
    471       8.1732      0.00000
    472       8.2220      0.00000
    473       8.2693      0.00000
    474       8.2863      0.00000
    475       8.3168      0.00000
    476       8.3538      0.00000
    477       8.3724      0.00000
    478       8.4007      0.00000
    479       8.4310      0.00000
    480       8.4660      0.00000
    481       8.4689      0.00000
    482       8.4870      0.00000
    483       8.5385      0.00000
    484       8.5410      0.00000
    485       8.5655      0.00000
    486       8.6088      0.00000
    487       8.6938      0.00000
    488       8.7207      0.00000
    489       8.7498      0.00000
    490       8.7739      0.00000
    491       8.7833      0.00000
    492       8.8316      0.00000
    493       8.8731      0.00000
    494       8.9012      0.00000
    495       8.9294      0.00000
    496       8.9484      0.00000
    497       8.9966      0.00000
    498       9.0390      0.00000
    499       9.0659      0.00000
    500       9.0936      0.00000
    501       9.1007      0.00000
    502       9.1677      0.00000
    503       9.2153      0.00000
    504       9.2547      0.00000
    505       9.2585      0.00000
    506       9.3025      0.00000
    507       9.3488      0.00000
    508       9.3645      0.00000
    509       9.4150      0.00000
    510       9.4460      0.00000
    511       9.4645      0.00000
    512       9.5012      0.00000
    513       9.5701      0.00000
    514       9.5946      0.00000
    515       9.6312      0.00000
    516       9.6557      0.00000
    517       9.6890      0.00000
    518       9.7024      0.00000
    519       9.7666      0.00000
    520       9.8107      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.896  16.358 -16.498   0.149  -0.019  -0.022   0.131  -0.017
 16.358   3.732  -6.555  -0.021   0.003   0.002  -0.019   0.004
-16.498  -6.555  15.568   0.029  -0.010  -0.014   0.013  -0.003
  0.149  -0.021   0.029 -74.281  -0.011  -0.009 -64.735  -0.004
 -0.019   0.003  -0.010  -0.011 -74.288  -0.003  -0.004 -64.762
 -0.022   0.002  -0.014  -0.009  -0.003 -74.268  -0.002  -0.001
  0.131  -0.019   0.013 -64.735  -0.004  -0.002 -56.470  -0.000
 -0.017   0.004  -0.003  -0.004 -64.762  -0.001  -0.000 -56.509
 -0.019   0.003  -0.006  -0.002  -0.001 -64.744   0.003   0.000
  0.081  -0.015  -0.002   7.830  -0.049  -0.056   4.349  -0.053
 -0.016   0.003   0.019  -0.049   8.012  -0.015  -0.053   4.551
 -0.012   0.007   0.014  -0.056  -0.015   8.015  -0.062  -0.017
 -0.003   0.027  -0.017  -0.020  -0.004   0.117  -0.018  -0.004
 -0.007   0.023  -0.015  -0.019   0.116  -0.004  -0.017   0.102
 -0.015  -0.026   0.019  -0.070  -0.014   0.008  -0.061  -0.011
 -0.002   0.007  -0.002  -0.004  -0.010  -0.011  -0.004  -0.008
 -0.004  -0.044   0.036  -0.120   0.004  -0.003  -0.105   0.004
  0.061  -0.011  -0.106   0.007  -0.002  -0.087   0.009  -0.001
  0.055  -0.010  -0.090   0.009  -0.087  -0.002   0.010  -0.078
 -0.046   0.011   0.107   0.048   0.014  -0.004   0.044   0.014
  0.018  -0.002  -0.033  -0.002   0.008   0.011  -0.001   0.008
 -0.091   0.020   0.168   0.084   0.001   0.009   0.075   0.000
 -0.104  -0.042   0.045  -0.002   0.006   0.048   0.001   0.006
 -0.091  -0.035   0.037  -0.005   0.049   0.006  -0.002   0.039
  0.095   0.042  -0.048  -0.022  -0.018   0.005  -0.018  -0.016
 -0.030  -0.013   0.013   0.006  -0.012  -0.014   0.006  -0.011
  0.166   0.066  -0.075  -0.040  -0.005  -0.018  -0.032  -0.005
 -0.003   0.001   0.008  -0.037  -0.003   0.012  -0.026  -0.002
 -0.005  -0.001   0.012   0.008   0.012   0.011   0.006   0.008
 -0.002   0.000   0.007  -0.032   0.010  -0.006  -0.022   0.006
  0.003   0.001  -0.006  -0.014  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.002  -0.006   0.003  -0.009  -0.004   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.001  -0.012  -0.015
  0.006   0.001  -0.014  -0.026  -0.003  -0.028  -0.018  -0.002
  0.004   0.001  -0.007   0.052   0.007  -0.001   0.058   0.007
  0.009   0.006  -0.001  -0.013  -0.010  -0.007  -0.014  -0.015
  0.004   0.001  -0.005   0.048   0.000   0.009   0.052  -0.006
 -0.005  -0.003   0.000   0.021   0.023   0.006   0.023   0.029
 -0.002  -0.002  -0.001   0.009  -0.001   0.012   0.010  -0.003
 -0.007  -0.005  -0.000   0.025   0.019   0.004   0.028   0.026
 -0.012  -0.008  -0.001   0.039   0.007   0.026   0.042   0.006
 pseudopotential strength for first ion, spin component:           2
-79.896  16.357 -16.498   0.149  -0.019  -0.020   0.131  -0.017
 16.357   3.732  -6.554  -0.021   0.003   0.001  -0.018   0.004
-16.498  -6.554  15.573   0.029  -0.010  -0.012   0.012  -0.003
  0.149  -0.021   0.029 -74.278  -0.009  -0.010 -64.733  -0.003
 -0.019   0.003  -0.010  -0.009 -74.287  -0.003  -0.003 -64.761
 -0.020   0.001  -0.012  -0.010  -0.003 -74.263  -0.003  -0.001
  0.131  -0.018   0.012 -64.733  -0.003  -0.003 -56.468   0.001
 -0.017   0.004  -0.003  -0.003 -64.761  -0.001   0.001 -56.508
 -0.018   0.002  -0.004  -0.003  -0.001 -64.740   0.002   0.000
  0.080  -0.015  -0.004   7.833  -0.048  -0.060   4.352  -0.052
 -0.016   0.003   0.019  -0.048   8.013  -0.017  -0.052   4.552
 -0.010   0.007   0.014  -0.060  -0.017   8.015  -0.065  -0.019
 -0.005   0.029  -0.021  -0.017  -0.003   0.118  -0.016  -0.003
 -0.005   0.023  -0.015  -0.019   0.116  -0.003  -0.017   0.101
 -0.017  -0.025   0.019  -0.070  -0.014   0.007  -0.061  -0.011
 -0.002   0.008  -0.004  -0.003  -0.009  -0.011  -0.003  -0.007
 -0.003  -0.044   0.034  -0.119   0.004  -0.003  -0.104   0.004
  0.064  -0.012  -0.106   0.004  -0.003  -0.088   0.006  -0.002
  0.053  -0.010  -0.091   0.009  -0.087  -0.003   0.010  -0.078
 -0.045   0.011   0.108   0.048   0.014  -0.003   0.043   0.014
  0.020  -0.003  -0.034  -0.003   0.007   0.010  -0.002   0.007
 -0.091   0.020   0.167   0.082   0.001   0.009   0.074  -0.000
 -0.109  -0.043   0.045   0.002   0.006   0.048   0.005   0.007
 -0.089  -0.035   0.037  -0.005   0.048   0.006  -0.002   0.039
  0.094   0.042  -0.048  -0.022  -0.017   0.003  -0.017  -0.016
 -0.032  -0.014   0.013   0.006  -0.010  -0.014   0.007  -0.009
  0.165   0.065  -0.074  -0.038  -0.004  -0.018  -0.030  -0.005
 -0.003   0.001   0.009  -0.034  -0.002   0.013  -0.024  -0.001
 -0.005  -0.001   0.012   0.008   0.013   0.012   0.006   0.009
 -0.002   0.001   0.007  -0.032   0.010  -0.007  -0.022   0.006
  0.002   0.001  -0.006  -0.014  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.003  -0.007   0.003  -0.009  -0.005   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.002  -0.011  -0.014
  0.006   0.001  -0.015  -0.026  -0.003  -0.029  -0.019  -0.002
  0.004   0.001  -0.008   0.044   0.005  -0.004   0.051   0.004
  0.009   0.006  -0.001  -0.014  -0.010  -0.011  -0.015  -0.015
  0.004   0.001  -0.006   0.048  -0.000   0.010   0.052  -0.006
 -0.004  -0.003  -0.000   0.021   0.024   0.007   0.023   0.030
 -0.002  -0.002  -0.001   0.010   0.000   0.013   0.011  -0.002
 -0.007  -0.005  -0.001   0.022   0.018   0.003   0.025   0.026
 -0.012  -0.009  -0.000   0.038   0.007   0.030   0.041   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.001   0.004   0.002   0.000   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.001   1.008   0.003  -0.305   0.114   0.078   0.327  -0.124  -0.086  -0.008   0.003   0.002  -0.231  -0.189   0.233  -0.066
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.305  -0.001   4.215   0.433   0.514  -2.393  -0.465  -0.552   0.057   0.010   0.012  -0.121  -0.079  -0.003  -0.067
  0.000   0.114   0.000   0.433   2.343   0.148  -0.465  -0.384  -0.159   0.010   0.011   0.003  -0.034   0.041   0.038   0.026
  0.000   0.078   0.001   0.514   0.148   2.453  -0.551  -0.159  -0.503   0.012   0.003   0.014   0.072  -0.028  -0.011   0.039
 -0.003   0.327   0.001  -2.393  -0.465  -0.551   2.587   0.499   0.591  -0.061  -0.011  -0.014   0.131   0.086   0.004   0.073
 -0.000  -0.124  -0.000  -0.465  -0.384  -0.159   0.499   0.432   0.172  -0.011  -0.011  -0.004   0.037  -0.045  -0.041  -0.028
 -0.000  -0.086  -0.001  -0.552  -0.159  -0.503   0.591   0.172   0.561  -0.014  -0.004  -0.014  -0.079   0.031   0.012  -0.043
 -0.000  -0.008  -0.000   0.057   0.010   0.012  -0.061  -0.011  -0.014   0.001   0.000   0.000  -0.004  -0.003  -0.001  -0.002
  0.000   0.003   0.000   0.010   0.011   0.003  -0.011  -0.011  -0.004   0.000   0.000   0.000  -0.001   0.002   0.001   0.001
  0.000   0.002   0.000   0.012   0.003   0.014  -0.014  -0.004  -0.014   0.000   0.000   0.000   0.003  -0.001  -0.001   0.001
 -0.001  -0.231   0.001  -0.121  -0.034   0.072   0.131   0.037  -0.079  -0.004  -0.001   0.003   1.981  -0.034   0.044  -0.012
 -0.001  -0.189   0.001  -0.079   0.041  -0.028   0.086  -0.045   0.031  -0.003   0.002  -0.001  -0.034   1.996   0.040  -0.005
  0.001   0.233  -0.001  -0.003   0.038  -0.011   0.004  -0.041   0.012  -0.001   0.001  -0.001   0.044   0.040   1.967   0.014
 -0.000  -0.066   0.000  -0.067   0.026   0.039   0.073  -0.028  -0.043  -0.002   0.001   0.001  -0.012  -0.005   0.014   2.002
  0.002   0.366  -0.002  -0.045   0.019   0.045   0.051  -0.021  -0.049  -0.003   0.001   0.002   0.064   0.056  -0.074   0.015
 -0.001   0.061   0.000   0.031   0.017  -0.002  -0.034  -0.018   0.002   0.001   0.000  -0.000  -0.017   0.008  -0.010   0.001
 -0.001   0.050   0.000   0.021   0.002   0.017  -0.023  -0.002  -0.018   0.001  -0.000   0.000   0.008  -0.019  -0.011  -0.002
  0.001  -0.063  -0.000   0.043   0.001  -0.004  -0.048  -0.002   0.004   0.001   0.000  -0.000  -0.010  -0.011  -0.006  -0.003
 -0.000   0.019   0.000   0.021   0.012   0.011  -0.023  -0.013  -0.012   0.001   0.000   0.000   0.001  -0.002  -0.003  -0.012
  0.001  -0.103  -0.001   0.086   0.001   0.001  -0.095  -0.001  -0.002   0.002   0.000   0.000  -0.016  -0.014   0.018  -0.002
 -0.000   0.008   0.000   0.004   0.002   0.000  -0.005  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.001   0.000
 -0.000   0.007   0.000   0.003   0.001   0.002  -0.003  -0.000  -0.003   0.000   0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.009  -0.000   0.006   0.000  -0.001  -0.007  -0.000   0.001   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
 -0.000   0.003   0.000   0.003   0.002   0.002  -0.003  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.014  -0.000   0.012   0.000   0.000  -0.013  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002  -0.000
  0.000  -0.028  -0.000   0.097   0.012  -0.001  -0.093  -0.012  -0.005   0.002   0.000   0.000  -0.011  -0.005   0.006  -0.002
  0.001  -0.007  -0.000  -0.034  -0.023  -0.023   0.035   0.019   0.020  -0.001  -0.000  -0.000  -0.005  -0.003   0.002  -0.004
  0.000  -0.020  -0.000   0.083  -0.004   0.018  -0.080  -0.001  -0.017   0.002  -0.000   0.000  -0.003  -0.006   0.001  -0.000
 -0.000   0.001   0.000   0.049   0.030   0.015  -0.049  -0.025  -0.015   0.001   0.001   0.000   0.000   0.003  -0.005   0.003
 -0.000  -0.002   0.000   0.018  -0.003   0.013  -0.017   0.001  -0.011   0.000  -0.000   0.000   0.002   0.001  -0.004  -0.005
 -0.001  -0.004  -0.000   0.054   0.033   0.008  -0.053  -0.027  -0.010   0.001   0.001   0.000  -0.000   0.004  -0.000  -0.007
 -0.001  -0.002   0.000   0.079   0.015   0.051  -0.078  -0.016  -0.043   0.002   0.000   0.001   0.006  -0.000   0.002  -0.002
  0.000  -0.001  -0.000   0.009   0.001  -0.002  -0.006  -0.001  -0.001   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003  -0.003  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.000  -0.001  -0.000   0.008  -0.002   0.002  -0.005  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001   0.002   0.000
 -0.000   0.000   0.000   0.004   0.004   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.000
 -0.000  -0.000  -0.000   0.002  -0.001   0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000  -0.001
 -0.000   0.000   0.000   0.007   0.001   0.006  -0.005  -0.001  -0.002   0.000   0.000   0.000  -0.002  -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   0.008  -0.000   0.010   0.002   0.002  -0.011  -0.002  -0.003   0.000   0.000   0.000   0.008   0.000  -0.001   0.004
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.010  -0.000   0.015   0.003   0.002  -0.016  -0.003  -0.002   0.000   0.000   0.000   0.009   0.000  -0.001   0.004
  0.000   0.002  -0.000   0.003   0.000  -0.000  -0.003  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
  0.000   0.002  -0.000   0.002  -0.000  -0.001  -0.002  -0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.000  -0.011   0.000  -0.016  -0.003  -0.002   0.017   0.003   0.003  -0.000  -0.000  -0.000  -0.010  -0.000   0.001  -0.004
 -0.000  -0.002   0.000  -0.003  -0.000  -0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.002
 -0.000  -0.003   0.000  -0.002  -0.000   0.000   0.003   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   0.008  -0.000   0.009   0.001   0.001  -0.010  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.001   0.002
 -0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.004  -0.000   0.004   0.001   0.000  -0.004  -0.002  -0.000   0.000   0.000   0.000   0.002   0.000  -0.000   0.001
  0.000   0.003  -0.000   0.003   0.001   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000   0.001   0.001  -0.001   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  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   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      0.0081: real time      0.0082
    FORNL :  cpu time      0.2576: real time      0.2582
    STRESS:  cpu time      2.6455: real time      2.6517
    FORCOR:  cpu time      0.4123: real time      0.4133
    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  1005.60305  1005.60305  1005.60305
  Ewald    1452.53930 -1469.29075 -5854.71221  -970.69602   645.55291 -1812.98187
  Hartree 24248.67825 21602.62207 17954.42147  -978.79087   525.25657 -1843.05194
  E(xc)   -4578.85516 -4578.87655 -4577.53610    -0.13576     0.16779    -0.31880
  Local  -41104.70038-35518.68455-27506.59912  1955.61889 -1164.50355  3659.47919
  n-local   451.63054   437.61947   420.32259     3.02519    -2.37466     2.13994
  augment  3756.97010  3749.97855  3759.18601    -1.88973    -1.72577    -1.31054
  Kinetic 14768.09593 14771.47127 14798.53782    -7.19579    -2.38473    -4.00955
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03837     0.44255    -0.77649    -0.06408    -0.01145    -0.05357
  in kB      -0.02701     0.31149    -0.54653    -0.04511    -0.00806    -0.03771
  external pressure =       -0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2276.28
      direct lattice vectors                 reciprocal lattice vectors
    13.952711493  0.119449211  0.150770314     0.071319809  0.041821397 -0.000664925
    -6.869545115 11.713314086 -0.101494796    -0.000730390  0.084947113  0.000292212
     0.156390273 -0.046333455 13.860196816    -0.000781161  0.000167116  0.072158420

  length of vectors
    13.954037330 13.579494769 13.861156535     0.082680025  0.084950755  0.072162842


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.455E+03 0.111E+03 -.964E+03   0.457E+03 -.101E+03 0.963E+03   -.150E+01 -.106E+02 0.692E+00
   0.244E+03 -.490E+02 0.285E+03   -.241E+03 0.537E+02 -.279E+03   -.217E+01 -.473E+01 -.645E+01
   -.153E+02 -.284E+03 -.244E+03   0.163E+02 0.293E+03 0.252E+03   -.107E+01 -.889E+01 -.740E+01
   -.981E+02 -.207E+03 0.192E+03   0.101E+03 0.211E+03 -.191E+03   -.308E+01 -.456E+01 -.109E+01
   0.882E+03 0.605E+03 0.596E+02   -.888E+03 -.613E+03 -.661E+02   0.651E+01 0.741E+01 0.645E+01
   -.536E+02 -.263E+03 -.289E+03   0.511E+02 0.263E+03 0.290E+03   0.249E+01 -.124E+00 -.891E+00
   0.353E+03 0.894E+02 -.211E+03   -.343E+03 -.972E+02 0.208E+03   -.965E+01 0.782E+01 0.268E+01
   -.158E+02 0.303E+03 0.321E+03   0.670E+01 -.296E+03 -.314E+03   0.909E+01 -.655E+01 -.783E+01
   -.229E+02 0.358E+03 0.246E+03   0.235E+02 -.358E+03 -.243E+03   -.568E+00 -.662E+00 -.223E+01
   -.198E+03 -.150E+03 0.140E+03   0.198E+03 0.142E+03 -.142E+03   0.362E+00 0.783E+01 0.137E+01
   0.438E+02 0.274E+03 0.231E+03   -.339E+02 -.277E+03 -.226E+03   -.989E+01 0.373E+01 -.427E+01
   -.267E+03 0.430E+02 -.284E+03   0.266E+03 -.476E+02 0.277E+03   0.169E+01 0.459E+01 0.712E+01
   0.164E+01 -.272E+03 -.147E+03   -.558E+01 0.269E+03 0.151E+03   0.391E+01 0.270E+01 -.347E+01
   -.433E+02 0.266E+03 0.237E+03   0.378E+02 -.262E+03 -.235E+03   0.548E+01 -.434E+01 -.162E+01
   -.224E+03 -.239E+03 0.200E+03   0.222E+03 0.235E+03 -.203E+03   0.224E+01 0.450E+01 0.314E+01
   -.354E+02 0.264E+03 0.369E+03   0.389E+02 -.268E+03 -.370E+03   -.352E+01 0.451E+01 0.688E-01
   -.181E+03 0.271E+02 -.225E+03   0.180E+03 -.287E+02 0.229E+03   0.992E+00 0.164E+01 -.454E+01
   -.339E+03 0.119E+03 -.229E+03   0.340E+03 -.122E+03 0.221E+03   -.153E+01 0.269E+01 0.805E+01
   0.232E+03 -.187E+02 0.212E+03   -.233E+03 0.206E+02 -.203E+03   0.911E+00 -.193E+01 -.914E+01
   0.254E+03 -.101E+03 0.953E+02   -.252E+03 0.105E+03 -.102E+03   -.170E+01 -.435E+01 0.696E+01
   -.287E+02 -.289E+03 -.236E+03   0.175E+02 0.288E+03 0.237E+03   0.112E+02 0.822E+00 -.107E+01
   0.158E+03 0.194E+03 -.178E+03   -.161E+03 -.186E+03 0.181E+03   0.319E+01 -.764E+01 -.259E+01
   -.313E+02 -.270E+03 -.233E+03   0.345E+02 0.272E+03 0.227E+03   -.322E+01 -.215E+01 0.548E+01
   0.116E+03 0.232E+02 -.730E+02   -.116E+03 -.179E+02 0.723E+02   0.440E+00 -.548E+01 0.744E+00
   0.511E+02 0.149E+03 -.310E+02   -.482E+02 -.155E+03 0.283E+02   -.301E+01 0.594E+01 0.265E+01
   -.664E+02 -.188E+03 -.563E+02   0.695E+02 0.184E+03 0.568E+02   -.332E+01 0.467E+01 -.455E+00
   0.645E+02 -.733E+02 0.110E+03   -.654E+02 0.736E+02 -.108E+03   0.876E+00 -.337E+00 -.199E+01
   0.719E+02 -.115E+03 0.135E+03   -.713E+02 0.116E+03 -.140E+03   -.599E+00 -.127E+01 0.563E+01
   -.631E+02 0.594E+02 -.118E+03   0.648E+02 -.577E+02 0.123E+03   -.174E+01 -.179E+01 -.589E+01
   -.112E+03 0.924E+02 -.109E+03   0.111E+03 -.913E+02 0.106E+03   0.387E+00 -.113E+01 0.244E+01
   -.670E+02 0.102E+03 -.103E+03   0.669E+02 -.103E+03 0.101E+03   0.148E+00 0.122E+01 0.204E+01
   0.953E+02 0.725E+02 0.801E+02   -.100E+03 -.725E+02 -.768E+02   0.528E+01 -.144E-01 -.341E+01
   -.108E+03 -.468E+02 0.901E+02   0.105E+03 0.507E+02 -.882E+02   0.340E+01 -.400E+01 -.201E+01
   -.121E+03 -.380E+02 0.819E+02   0.126E+03 0.358E+02 -.810E+02   -.535E+01 0.226E+01 -.851E+00
   -.113E+03 -.533E+02 0.946E+02   0.114E+03 0.546E+02 -.951E+02   -.639E+00 -.137E+01 0.458E+00
   0.754E+02 -.687E+02 0.111E+03   -.750E+02 0.629E+02 -.116E+03   -.488E+00 0.611E+01 0.482E+01
   0.966E+02 0.691E+02 -.541E+02   -.953E+02 -.698E+02 0.585E+02   -.144E+01 0.784E+00 -.453E+01
   -.964E+02 0.216E+03 -.164E+03   0.131E+03 -.219E+03 0.168E+03   -.351E+02 0.275E+01 -.397E+01
   -.187E+03 0.221E+03 -.847E+02   0.203E+03 -.237E+03 0.791E+02   -.155E+02 0.164E+02 0.567E+01
   0.802E+02 -.157E+03 -.296E+03   -.622E+02 0.167E+03 0.320E+03   -.180E+02 -.983E+01 -.248E+02
   -.123E+03 -.149E+03 0.338E+03   0.148E+03 0.145E+03 -.359E+03   -.250E+02 0.389E+01 0.214E+02
   0.188E+03 0.482E+02 0.324E+03   -.183E+03 -.385E+02 -.352E+03   -.468E+01 -.976E+01 0.279E+02
   -.544E+02 -.419E+02 -.278E+03   0.776E+02 0.566E+02 0.302E+03   -.233E+02 -.148E+02 -.245E+02
   -.966E+02 -.110E+03 0.274E+03   0.127E+03 0.919E+02 -.286E+03   -.300E+02 0.182E+02 0.119E+02
   -.886E+02 -.230E+03 -.231E+03   0.101E+03 0.248E+03 0.237E+03   -.124E+02 -.179E+02 -.562E+01
   0.185E+03 -.202E+03 0.119E+03   -.203E+03 0.218E+03 -.117E+03   0.177E+02 -.163E+02 -.219E+01
   0.170E+03 -.221E+03 0.153E+03   -.185E+03 0.241E+03 -.152E+03   0.150E+02 -.202E+02 -.120E+01
   -.174E+03 -.227E+03 -.401E+03   0.172E+03 0.214E+03 0.436E+03   0.192E+01 0.132E+02 -.351E+02
   -.791E+02 -.157E+03 0.356E+03   0.100E+03 0.144E+03 -.378E+03   -.209E+02 0.126E+02 0.220E+02
   0.892E+02 0.106E+03 -.330E+03   -.110E+03 -.915E+02 0.353E+03   0.213E+02 -.148E+02 -.232E+02
   -.636E+02 0.151E+03 0.259E+03   0.382E+02 -.164E+03 -.276E+03   0.255E+02 0.129E+02 0.165E+02
   0.408E+02 0.131E+03 -.355E+03   -.610E+02 -.122E+03 0.381E+03   0.202E+02 -.861E+01 -.260E+02
   -.166E+03 0.159E+03 0.313E+03   0.161E+03 -.172E+03 -.337E+03   0.506E+01 0.137E+02 0.233E+02
   0.993E+02 0.139E+03 -.315E+03   -.117E+03 -.128E+03 0.339E+03   0.181E+02 -.108E+02 -.236E+02
   -.506E+02 0.147E+03 0.320E+03   0.305E+02 -.161E+03 -.345E+03   0.201E+02 0.133E+02 0.245E+02
   -.101E+02 -.253E+03 -.277E+02   -.620E+00 0.263E+03 0.328E+02   0.108E+02 -.932E+01 -.518E+01
   -.864E+02 -.165E+03 -.171E+03   0.842E+02 0.169E+03 0.183E+03   0.229E+01 -.447E+01 -.118E+02
   0.400E+03 -.727E+02 0.184E+03   -.430E+03 0.606E+02 -.191E+03   0.301E+02 0.122E+02 0.714E+01
   -.112E+03 0.366E+03 -.212E+02   0.135E+03 -.383E+03 0.341E+02   -.232E+02 0.171E+02 -.129E+02
   -.336E+03 -.390E+03 0.556E+02   0.345E+03 0.423E+03 -.539E+02   -.842E+01 -.340E+02 -.167E+01
   0.307E+03 0.162E+03 0.174E+03   -.331E+03 -.194E+03 -.176E+03   0.243E+02 0.314E+02 0.244E+01
   -.178E+03 0.234E+03 0.109E+03   0.216E+03 -.240E+03 -.112E+03   -.377E+02 0.564E+01 0.382E+01
   0.424E+03 -.211E+02 -.193E+03   -.445E+03 0.201E+02 0.207E+03   0.204E+02 0.103E+01 -.143E+02
   -.590E+02 0.421E+03 -.757E+02   0.795E+02 -.440E+03 0.970E+02   -.206E+02 0.190E+02 -.214E+02
   0.179E+01 -.358E+03 0.122E+03   -.201E+02 0.374E+03 -.146E+03   0.184E+02 -.161E+02 0.239E+02
   -.363E+03 0.682E+02 -.288E+02   0.389E+03 -.535E+02 0.166E+02   -.265E+02 -.148E+02 0.122E+02
   0.139E+03 -.396E+03 0.400E+02   -.169E+03 0.413E+03 -.515E+02   0.302E+02 -.169E+02 0.115E+02
   0.720E+02 -.333E+03 0.782E+02   -.983E+02 0.347E+03 -.984E+02   0.264E+02 -.138E+02 0.202E+02
   -.299E+03 -.104E+03 -.214E+03   0.316E+03 0.136E+03 0.224E+03   -.173E+02 -.319E+02 -.967E+01
   -.386E+03 0.345E+02 -.334E+02   0.413E+03 -.154E+02 0.228E+02   -.270E+02 -.191E+02 0.107E+02
   0.306E+03 0.101E+03 -.141E+03   -.294E+03 -.115E+03 0.149E+03   -.123E+02 0.135E+02 -.827E+01
   0.556E+02 0.209E+03 0.110E+03   -.542E+02 -.214E+03 -.119E+03   -.145E+01 0.475E+01 0.838E+01
   0.261E+02 0.171E+03 0.151E+03   -.449E+02 -.160E+03 -.149E+03   0.189E+02 -.109E+02 -.193E+01
   -.796E+02 -.237E+03 -.416E+03   0.890E+02 0.245E+03 0.438E+03   -.954E+01 -.840E+01 -.224E+02
   -.839E+02 -.281E+03 -.406E+03   0.864E+02 0.294E+03 0.425E+03   -.253E+01 -.125E+02 -.195E+02
   0.169E+03 0.138E+03 -.318E+03   -.195E+03 -.120E+03 0.341E+03   0.264E+02 -.175E+02 -.227E+02
   0.239E+02 0.125E+03 0.328E+03   -.480E+02 -.129E+03 -.353E+03   0.241E+02 0.400E+01 0.252E+02
   0.153E+02 -.204E+03 0.393E+03   -.122E+02 0.200E+03 -.424E+03   -.310E+01 0.454E+01 0.310E+02
   0.144E+03 0.392E+03 -.244E+03   -.151E+03 -.391E+03 0.269E+03   0.630E+01 -.125E+01 -.257E+02
   0.613E+02 0.323E+03 0.365E+03   -.649E+02 -.337E+03 -.383E+03   0.363E+01 0.138E+02 0.178E+02
   0.279E+03 0.447E+01 -.289E+03   -.287E+03 -.284E+02 0.314E+03   0.792E+01 0.240E+02 -.253E+02
   -.128E+03 -.110E+03 0.333E+03   0.148E+03 0.879E+02 -.356E+03   -.200E+02 0.226E+02 0.235E+02
   -.195E+03 -.173E+03 0.372E+03   0.218E+03 0.165E+03 -.401E+03   -.230E+02 0.771E+01 0.299E+02
   -.100E+02 -.416E+03 -.244E+03   0.341E+02 0.444E+03 0.257E+03   -.242E+02 -.278E+02 -.132E+02
   0.697E+02 0.294E+03 0.482E+03   -.752E+02 -.308E+03 -.506E+03   0.548E+01 0.141E+02 0.244E+02
   0.210E+03 -.974E+01 0.269E+03   -.208E+03 0.343E+02 -.281E+03   -.211E+01 -.246E+02 0.113E+02
   -.163E+03 0.265E+02 -.374E+03   0.162E+03 -.487E+02 0.399E+03   0.115E+01 0.223E+02 -.251E+02
   0.201E+03 -.704E+02 0.277E+03   -.196E+03 0.984E+02 -.287E+03   -.580E+01 -.281E+02 0.982E+01
   0.217E+03 0.796E+02 0.325E+03   -.216E+03 -.671E+02 -.344E+03   -.242E+00 -.124E+02 0.182E+02
   -.178E+03 0.372E+02 -.296E+03   0.169E+03 -.622E+02 0.309E+03   0.842E+01 0.251E+02 -.136E+02
   -.247E+03 0.535E+02 -.283E+03   0.243E+03 -.762E+02 0.297E+03   0.336E+01 0.228E+02 -.133E+02
   0.144E+03 -.377E+03 -.158E+02   -.149E+03 0.397E+03 0.201E+02   0.475E+01 -.201E+02 -.435E+01
   0.146E+03 -.455E+03 0.186E+02   -.151E+03 0.480E+03 -.215E+02   0.512E+01 -.256E+02 0.282E+01
   0.739E+02 0.206E+03 -.471E+02   -.696E+02 -.214E+03 0.248E+02   -.435E+01 0.833E+01 0.224E+02
   -.886E+02 -.100E+02 -.214E+03   0.818E+02 0.623E+01 0.209E+03   0.687E+01 0.381E+01 0.499E+01
   0.453E+02 0.159E+03 0.270E+01   -.472E+02 -.150E+03 -.301E+02   0.190E+01 -.970E+01 0.276E+02
   0.345E+03 0.315E+03 0.798E+02   -.362E+03 -.328E+03 -.901E+02   0.178E+02 0.122E+02 0.103E+02
   -.311E+03 -.867E+02 -.319E+02   0.329E+03 0.102E+03 0.814E+01   -.179E+02 -.149E+02 0.239E+02
   -.343E+03 -.618E+02 -.384E+02   0.359E+03 0.727E+02 0.141E+02   -.160E+02 -.109E+02 0.244E+02
   0.947E+02 -.140E+03 -.563E+01   -.105E+03 0.131E+03 -.172E+02   0.106E+02 0.906E+01 0.229E+02
   0.311E+03 0.982E+02 0.252E+02   -.330E+03 -.114E+03 -.732E+00   0.194E+02 0.155E+02 -.246E+02
   -.345E+02 0.181E+03 0.147E+02   0.388E+02 -.187E+03 0.113E+02   -.433E+01 0.567E+01 -.262E+02
   0.175E+03 -.171E+03 0.191E+03   -.170E+03 0.186E+03 -.180E+03   -.431E+01 -.150E+02 -.114E+02
   0.310E+03 0.980E+00 0.369E+02   -.340E+03 -.304E+01 -.384E+02   0.300E+02 0.205E+01 0.150E+01
   -.253E+03 0.471E+03 -.875E+02   0.263E+03 -.496E+03 0.961E+02   -.106E+02 0.244E+02 -.859E+01
   -.156E+03 0.456E+03 -.382E+02   0.160E+03 -.479E+03 0.445E+02   -.438E+01 0.235E+02 -.631E+01
   -.202E+03 -.193E+03 0.711E+02   0.216E+03 0.197E+03 -.471E+02   -.145E+02 -.307E+01 -.242E+02
   -.153E+03 -.229E+03 0.634E+02   0.155E+03 0.241E+03 -.399E+02   -.196E+01 -.115E+02 -.235E+02
   -.534E+02 -.779E+02 0.820E+02   0.496E+02 0.642E+02 -.626E+02   0.380E+01 0.137E+02 -.196E+02
 -----------------------------------------------------------------------------------------------
   0.107E+02 0.499E+02 0.117E+02   0.306E-12 0.142E-11 -.789E-12   -.107E+02 -.497E+02 -.120E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.33945      3.91364      7.28805         0.063196      0.009266     -0.079738
     -1.21457      2.60917     12.20437        -0.000176     -0.010444     -0.000737
     -1.54186      2.69843      1.43891        -0.017866     -0.000970     -0.000565
      3.27580      7.78113      7.66721         0.022722      0.005425      0.005474
      3.19790      2.86574      5.85430         0.054632      0.046178     -0.027802
     -1.21943     10.48683     10.67913         0.007955     -0.015796      0.040876
      5.26879      9.18198      1.59412         0.001988     -0.003108     -0.001081
      8.43790      1.46996      3.03469        -0.050230     -0.008211     -0.027825
      8.75531      8.96831     12.57020         0.014983     -0.016970     -0.010735
     -3.72822     11.48667     12.47304        -0.000823     -0.003888     -0.000704
      5.68656      8.92474     12.37686         0.008376     -0.029831     -0.013253
      8.43059      9.20699      1.64257        -0.002496      0.012353      0.009915
      1.51226      2.68738      1.62429        -0.025448     -0.014499      0.023580
     -1.29163      5.16616      7.48287        -0.006061     -0.003079      0.001312
      9.91118      4.15506      3.19114        -0.020931     -0.005938      0.005014
      5.49666      1.32482      2.83358        -0.017257      0.049727     -0.035211
      1.78215      5.17883     10.80220        -0.005232     -0.005250     -0.002998
      8.68533      1.23702      6.08573         0.013055      0.007845     -0.022062
     -1.30366     10.51179      7.71740         0.008069     -0.014537      0.012150
      5.43996      6.72826      3.39489         0.013102     -0.014488     -0.009153
      1.83640     10.52698     10.79234         0.007964     -0.003086      0.013950
     -2.72458      7.83788     10.55008        -0.016558     -0.012453      0.012325
      8.73557      6.62057      6.35098        -0.004884     -0.017067      0.001646
     -1.27878      5.14496     10.70244         0.009374      0.001363      0.037379
      5.64066      1.21727      6.06732         0.047970      0.129591     -0.184514
      5.82080      6.81372      6.64568         0.008718      0.002841      0.013357
     -2.80142      7.75100      7.46586        -0.047986     -0.046492     -0.008118
      3.86651      3.98341      2.99490         0.025511     -0.065919     -0.032354
      3.28965      7.81936     10.83671         0.080455      0.006720      0.017789
     10.22518      4.01123      6.32682        -0.016822      0.016003     -0.003875
      3.03742      0.06144      1.78247         0.077362      0.090201      0.018195
      1.80922      5.12111      7.54977         0.052782      0.008011      0.067613
      1.81602     10.36495      7.59978         0.021769      0.004289      0.030976
      1.82408      2.51038     12.25147        -0.008205     -0.016448      0.013792
      8.43643      6.65594      3.19447         0.002949     -0.049187      0.017052
      4.30465     11.76001     12.17389        -0.095055      0.001987     -0.017082
     10.89428      0.24007      1.44683        -0.064416      0.052511      0.027694
     12.13027      1.13551      1.54837        -0.023177     -0.015874      0.003271
     -1.35326      8.87885     10.41336         0.003466      0.027341     -0.009980
      0.12508      5.34776     11.27970        -0.022155     -0.010518      0.015900
     -1.71724      6.75801      6.98327        -0.031184      0.018584     -0.019781
      2.52977      6.42356      7.07071         0.026082      0.024495     -0.014543
      6.99567      1.57769      6.65377        -0.045617     -0.010670     -0.008994
      5.28181     10.65558     11.96892         0.016343     -0.045275     -0.000853
      6.76279      9.68990      1.76003         0.025065      0.021622      0.006101
     -5.10035     10.47435     12.53853         0.013476      0.004891     -0.000511
      8.59512      3.04704      3.15653         0.010246      0.017895     -0.000705
      5.60617      5.63931      7.57302        -0.075620      0.061265      0.033929
      4.79261      2.91068      2.45991        -0.010495      0.011072     -0.023267
      2.42141      8.95268     11.32880         0.010599     -0.019268      0.001820
      0.36250     10.13717      7.27921        -0.014834     -0.012706     -0.003919
      9.26797      5.04611      6.95575         0.001771      0.003005      0.014907
      0.32101      2.30866     11.78022        -0.003692     -0.022588     -0.021094
      2.12643      1.20726      2.28526         0.023936     -0.036150      0.028123
      7.00359      6.39062      2.70420         0.005441     -0.012529     -0.010907
     11.22435      3.52450      2.30472        -0.005226     -0.001066     -0.009793
     -2.31373     10.99967     11.70511         0.008187     -0.007705      0.004981
     -1.81434      3.76704     11.23694         0.003329     -0.004092     -0.002782
     11.58738      4.06077      7.04733         0.015490      0.005050      0.024958
      4.80016      7.91243      7.16106         0.015859      0.030523     -0.033691
     -1.77725     11.60933      6.39898        -0.001932     -0.023019     -0.012849
      4.73983      8.00833     11.16914        -0.061341     -0.021251     -0.016129
      4.78604      8.16310      2.73476         0.026251      0.017630      0.021582
      4.33088      0.07759      2.61237        -0.047211      0.005786     -0.032976
     -4.00202      7.66549      6.52939         0.022668      0.019044      0.018775
      2.36551      3.72192     11.50257        -0.009005     -0.001640      0.003819
      2.50459      3.95529      2.34066        -0.066534     -0.012834     -0.028930
      3.04692     11.70148     11.35575         0.027895     -0.008228      0.022194
      8.81664      8.10463      2.98188         0.002251      0.007821      0.003226
      2.39921     11.56206      6.88334        -0.007545     -0.012154      0.005141
      2.62121      3.92510      6.97558         0.028224      0.003859      0.007066
     -4.08742      8.30303     11.40242         0.000096     -0.008776     -0.001744
      9.68179      0.87953      2.05592         0.044795     -0.040428     -0.019714
     -0.11581      2.90318      2.07494        -0.030931     -0.007586      0.039372
      0.26103     10.83931     11.24567        -0.021110     -0.006033     -0.001074
     -2.21117      6.21995     11.14845         0.009055     -0.013200      0.007471
      0.42216      5.03454      6.97909        -0.031977      0.016161     -0.028255
      2.54193      9.07485      7.05213        -0.001447      0.010862     -0.014502
      4.57999      2.31080      6.68811         0.086276      0.005424     -0.002066
      7.28537      8.58646     12.01909        -0.012665     -0.010111     -0.016697
      4.28776     10.58520      1.90487         0.001048     -0.017768      0.023333
      2.59024      1.30402     11.82891         0.001823     -0.005897     -0.015092
      9.41833      5.69698      2.52491        -0.009307      0.011201     -0.002884
      7.21824      7.36690      6.85761        -0.026437     -0.041220      0.020063
      7.08576      1.04660      2.29577        -0.003248      0.034211     -0.007650
     -2.26142      9.15255      7.33490         0.001437      0.012731     -0.005227
      2.76254      6.48805     11.34099         0.002259     -0.000733     -0.001343
      4.44619      5.35786      2.92601         0.024698      0.093225     -0.021786
     11.85165      1.40622     11.99963         0.002501      0.012171      0.008772
     -4.51590     10.45802      1.90042        -0.012371     -0.037410      0.014623
      9.64213      2.61340      6.53167        -0.015735     -0.011868      0.013584
     -1.37819      3.03638     13.71251         0.022489     -0.007142      0.000634
     -1.39770     11.23785      9.23553        -0.004012      0.017005     -0.025243
     -1.17502      4.97841      9.19791         0.009046      0.009343      0.005765
      3.15017      7.73021      9.26204         0.017967      0.006366     -0.004857
      5.55087      1.46949      4.59608         0.027577      0.011374      0.163376
      4.86578      8.77350      0.09742         0.015196     -0.007955      0.016439
      3.41173      0.35664      0.33895        -0.023389      0.019558      0.034638
     10.47384      4.31428      4.86055        -0.008486      0.003350      0.005753
      5.47153      6.59094      5.17871         0.017869     -0.031339      0.013856
     -3.20806      7.39497      8.88396         0.004045     -0.012915     -0.035548
      1.88994      5.03781      9.04820        -0.011319      0.023768     -0.024627
      3.63508      3.71619      4.55890         0.011405     -0.008530      0.049565
     10.66403      0.08578     13.77597        -0.012836     -0.017751      0.007767
      8.82153      8.40460      0.19192        -0.008712     -0.016639     -0.008331
      8.64907      0.75748      4.45436        -0.028636      0.001747      0.013738
      2.13568     10.45815      9.07037        -0.003566     -0.018071     -0.043576
      1.80428      2.78359     13.74108        -0.026880     -0.039531      0.007265
      8.44879      6.32968      4.69229        -0.010012     -0.016560     -0.022173
 -----------------------------------------------------------------------------------
    total drift:                                0.084019      0.147987     -0.266440


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.95255439 eV

  energy  without entropy=    -1003.95255439  energy(sigma->0) =    -1003.95255439
 
 d Force = 0.5547226E-04[-0.247E-03, 0.358E-03]  d Energy =-0.2338528E-04 0.789E-04
 d Force =-0.1642617E+00[-0.165E+00,-0.163E+00]  d Ewald  =-0.2255709E+00 0.613E-01


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


    POTLOK:  cpu time      2.2446: real time      2.2499


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


 stress matrix after NEB project (eV)
     -0.03837     -0.06535     -0.05357
     -0.06408      0.44255     -0.00948
     -0.05214     -0.01145     -0.77649
  FORCES: max atom, RMS     0.230522    0.051035
  FORCE total and by dimension    0.532825    0.184514
  Stress total and by dimension    0.902462    0.776485


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


    WAVPRE:  cpu time      0.0166: real time      0.0168
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      44160.28 KBytes
  max/ min on nodes  :       1648.03        973.88

    ORTHCH:  cpu time      0.1565: real time      0.1568
    POTLOK:  cpu time      2.2287: real time      2.2339
    EDDIAG:  cpu time      0.4628: real time      0.4638
     LOOP+:  cpu time     36.9570: real time     37.0474


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




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


    TRIAL :  cpu time      2.5165: real time      2.5225
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5235: real time      2.5294

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) :-0.1294332E-03  (-0.3822268E-03)
 number of electron     770.9999952 magnetization       1.0000000
 augmentation part      164.1229804 magnetization       0.0571997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.61244129
  Ewald energy   TEWEN  =     -5871.21636727
  -Hartree energ DENC   =    -63805.84840996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20678922
  PAW double counting   =     84661.36739385   -92095.84778357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.50358648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95268133 eV

  energy without entropy =    -1003.95268133  energy(sigma->0) =    -1003.95268133


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




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


    TRIAL :  cpu time      2.7507: real time      2.7572
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.7515: real time      2.7605

 eigenvalue-minimisations  :  3310
 total energy-change (2. order) :-0.2475514E-04  (-0.2475538E-04)
 number of electron     770.9999952 magnetization       1.0000000
 augmentation part      164.1229804 magnetization       0.0571997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.61244129
  Ewald energy   TEWEN  =     -5871.21636727
  -Hartree energ DENC   =    -63805.84840996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20678922
  PAW double counting   =     84661.36739385   -92095.84778357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.50361124
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95270608 eV

  energy without entropy =    -1003.95270608  energy(sigma->0) =    -1003.95270608


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




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


    TRIAL :  cpu time      1.8080: real time      1.8123
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8089: real time      1.8136

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.6056362E-06  (-0.6054913E-06)
 number of electron     770.9999952 magnetization       1.0000000
 augmentation part      164.1229804 magnetization       0.0571997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.61244129
  Ewald energy   TEWEN  =     -5871.21636727
  -Hartree energ DENC   =    -63805.84840996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20678922
  PAW double counting   =     84661.36739385   -92095.84778357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.50361184
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95270669 eV

  energy without entropy =    -1003.95270669  energy(sigma->0) =    -1003.95270669


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




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


    TRIAL :  cpu time      1.7401: real time      1.7442
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7411: real time      1.7455

 eigenvalue-minimisations  :  1390
 total energy-change (2. order) :-0.1733133E-06  (-0.1729587E-06)
 number of electron     770.9999952 magnetization       1.0000000
 augmentation part      164.1229804 magnetization       0.0571997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.61244129
  Ewald energy   TEWEN  =     -5871.21636727
  -Hartree energ DENC   =    -63805.84840996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20678922
  PAW double counting   =     84661.36739385   -92095.84778357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.50361201
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95270686 eV

  energy without entropy =    -1003.95270686  energy(sigma->0) =    -1003.95270686


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




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


    TRIAL :  cpu time      1.6424: real time      1.6462
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1458: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      1.7891: real time      1.7936

 eigenvalue-minimisations  :  1350
 total energy-change (2. order) :-0.1048465E-06  (-0.1050481E-06)
 number of electron     770.9999952 magnetization       1.0000000
 augmentation part      164.1243124 magnetization       0.0571780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.61244129
  Ewald energy   TEWEN  =     -5871.21636727
  -Hartree energ DENC   =    -63805.84840996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20678922
  PAW double counting   =     84661.36739385   -92095.84778357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.50361212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95270696 eV

  energy without entropy =    -1003.95270696  energy(sigma->0) =    -1003.95270696


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




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


    POTLOK:  cpu time      0.4495: real time      0.4506
    SETDIJ:  cpu time      1.7915: real time      1.7957
    TRIAL :  cpu time      1.7730: real time      1.7774
    CORREC:  cpu time      3.1017: real time      3.1092
    CHARGE:  cpu time      0.1355: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      7.2524: real time      7.2703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8272270E-04  (-0.4357259E-05)
 number of electron     770.9999952 magnetization       1.0000000
 augmentation part      164.1249052 magnetization       0.0571802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.61244129
  Ewald energy   TEWEN  =     -5871.21636727
  -Hartree energ DENC   =    -63804.92387772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.15280534
  PAW double counting   =     84663.10596553   -92097.68868391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.27174909
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95262424 eV

  energy without entropy =    -1003.95262424  energy(sigma->0) =    -1003.95262424


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




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


    POTLOK:  cpu time      0.4785: real time      0.4796
    SETDIJ:  cpu time      1.8006: real time      1.8104
    TRIAL :  cpu time      1.8361: real time      1.8409
    CORREC:  cpu time      2.6036: real time      2.6104
    CHARGE:  cpu time      0.1316: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time      6.8513: real time      6.8745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6418210E-05  ( 0.4928502E-04)
 number of electron     770.9999952 magnetization       1.0000000
 augmentation part      164.1253975 magnetization       0.0571952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.61244129
  Ewald energy   TEWEN  =     -5871.21636727
  -Hartree energ DENC   =    -63805.06714963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.15941301
  PAW double counting   =     84663.12112426   -92097.75161678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.08731714
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95263066 eV

  energy without entropy =    -1003.95263066  energy(sigma->0) =    -1003.95263066


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




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


    POTLOK:  cpu time      0.4499: real time      0.4511
    SETDIJ:  cpu time      1.8341: real time      1.8386
    TRIAL :  cpu time      1.7902: real time      1.7951
    CORREC:  cpu time      3.1182: real time      3.1264
    CHARGE:  cpu time      0.1329: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time      7.3261: real time      7.3459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4075259E-04  (-0.3924343E-05)
 number of electron     770.9999952 magnetization       1.0000000
 augmentation part      164.1251967 magnetization       0.0571963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.61244129
  Ewald energy   TEWEN  =     -5871.21636727
  -Hartree energ DENC   =    -63805.38973589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.18034376
  PAW double counting   =     84662.39201977   -92096.97719894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.83101572
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95267141 eV

  energy without entropy =    -1003.95267141  energy(sigma->0) =    -1003.95267141


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




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


    POTLOK:  cpu time      0.4489: real time      0.4500
    SETDIJ:  cpu time      1.8218: real time      1.8264
    TRIAL :  cpu time      1.8003: real time      1.8052
    CORREC:  cpu time      3.1337: real time      3.1419
    EDDIAG:  cpu time      0.4804: real time      0.4816
    CHARGE:  cpu time      0.1343: real time      0.1346
    --------------------------------------------
      LOOP:  cpu time      7.8202: real time      7.8409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6164366E-05  (-0.1904151E-05)
 number of electron     770.9999952 magnetization       1.0000000
 augmentation part      164.1258871 magnetization       0.0571915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.61244129
  Ewald energy   TEWEN  =     -5871.21636727
  -Hartree energ DENC   =    -63805.35355400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.18028283
  PAW double counting   =     84662.18107003   -92096.72070076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.91269129
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95267758 eV

  energy without entropy =    -1003.95267758  energy(sigma->0) =    -1003.95267758


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


  average scaling for gradient   0.7256


 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 -88.1784       2 -54.1694       3 -52.7437       4 -54.7603       5 -54.9689
       6 -50.7998       7 -51.9245       8 -52.1889       9 -50.2286      10-103.8962
      11-104.7000      12-103.9492      13-105.4078      14-106.1253      15-104.6846
      16-105.4349      17-106.3214      18-105.7570      19-105.0672      20-105.3959
      21-105.3931      22-104.1940      23-105.4650      24 -85.2881      25 -85.8060
      26 -85.1875      27 -84.4144      28 -85.4131      29 -85.4513      30 -84.8122
      31 -84.0886      32 -86.6232      33 -85.3853      34 -85.1671      35 -84.0455
      36 -86.0380      37 -86.1540      38-126.3453      39-122.9493      40-125.6069
      41-124.9569      42-127.2610      43-125.9577      44-125.5874      45-123.2483
      46-122.4535      47-123.6517      48-125.1957      49-125.4332      50-125.4290
      51-125.3789      52-125.0129      53-126.3168      54-124.6068      55-124.4576
      56-124.0278      57-122.7002      58-126.2916      59-125.1812      60-126.4424
      61-125.6466      62-125.2122      63-123.6706      64-124.5199      65-124.7413
      66-125.4407      67-125.3528      68-125.7486      69-124.1145      70-125.4322
      71-127.4378      72-122.4878      73-126.2407      74-124.1884      75-123.1464
      76-124.9504      77-126.3079      78-126.5388      79-127.6481      80-122.5867
      81-125.9901      82-124.7997      83-124.2790      84-125.2395      85-123.8323
      86-124.8093      87-125.6762      88-125.3424      89-126.8678      90-124.2738
      91-125.2020      92-125.6104      93-123.0908      94-125.5989      95-126.7784
      96-125.8194      97-123.5651      98-124.2361      99-124.8040     100-125.4076
     101-124.4571     102-126.4836     103-126.8560     104-127.2579     105-122.2228
     106-123.9643     107-125.4979     108-125.4050     109-124.5941
 
 
 
 E-fermi :  -0.7523     XC(G=0):  -6.7261     alpha+bet : -6.1781

 Fermi energy:        -0.7523412433

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9174      1.00000
      2    -140.7132      1.00000
      3    -140.1172      1.00000
      4    -138.6767      1.00000
      5    -138.1214      1.00000
      6    -137.8621      1.00000
      7    -136.7353      1.00000
      8    -136.1584      1.00000
      9    -115.5294      1.00000
     10    -107.1451      1.00000
     11    -106.9501      1.00000
     12    -106.5819      1.00000
     13    -106.2905      1.00000
     14    -106.2543      1.00000
     15    -106.2313      1.00000
     16    -106.2209      1.00000
     17    -106.2139      1.00000
     18    -105.8888      1.00000
     19    -105.5230      1.00000
     20    -105.5085      1.00000
     21    -105.0160      1.00000
     22    -104.7717      1.00000
     23    -104.7159      1.00000
     24     -95.1796      1.00000
     25     -95.1502      1.00000
     26     -95.1285      1.00000
     27     -94.9572      1.00000
     28     -94.9285      1.00000
     29     -94.9154      1.00000
     30     -94.3528      1.00000
     31     -94.3375      1.00000
     32     -94.3120      1.00000
     33     -92.9504      1.00000
     34     -92.8881      1.00000
     35     -92.8320      1.00000
     36     -92.4087      1.00000
     37     -92.3056      1.00000
     38     -92.2955      1.00000
     39     -92.1572      1.00000
     40     -92.0409      1.00000
     41     -92.0357      1.00000
     42     -90.9580      1.00000
     43     -90.9511      1.00000
     44     -90.9409      1.00000
     45     -90.3839      1.00000
     46     -90.3731      1.00000
     47     -90.3653      1.00000
     48     -71.5696      1.00000
     49     -71.3753      1.00000
     50     -71.3582      1.00000
     51     -66.9017      1.00000
     52     -66.8695      1.00000
     53     -66.8510      1.00000
     54     -66.7121      1.00000
     55     -66.6702      1.00000
     56     -66.6512      1.00000
     57     -66.3413      1.00000
     58     -66.3113      1.00000
     59     -66.2779      1.00000
     60     -66.0479      1.00000
     61     -66.0390      1.00000
     62     -66.0073      1.00000
     63     -65.9971      1.00000
     64     -65.9851      1.00000
     65     -65.9851      1.00000
     66     -65.9843      1.00000
     67     -65.9731      1.00000
     68     -65.9688      1.00000
     69     -65.9660      1.00000
     70     -65.9555      1.00000
     71     -65.9293      1.00000
     72     -65.9251      1.00000
     73     -65.9072      1.00000
     74     -65.8842      1.00000
     75     -65.6559      1.00000
     76     -65.6314      1.00000
     77     -65.5636      1.00000
     78     -65.3062      1.00000
     79     -65.2578      1.00000
     80     -65.2557      1.00000
     81     -65.2314      1.00000
     82     -65.2228      1.00000
     83     -65.1881      1.00000
     84     -64.7903      1.00000
     85     -64.7514      1.00000
     86     -64.6917      1.00000
     87     -64.5341      1.00000
     88     -64.5048      1.00000
     89     -64.4894      1.00000
     90     -64.4618      1.00000
     91     -64.4516      1.00000
     92     -64.3935      1.00000
     93     -25.9309      1.00000
     94     -25.9166      1.00000
     95     -25.4362      1.00000
     96     -25.0815      1.00000
     97     -24.9482      1.00000
     98     -24.8175      1.00000
     99     -24.7662      1.00000
    100     -24.7607      1.00000
    101     -24.6434      1.00000
    102     -24.5197      1.00000
    103     -24.0671      1.00000
    104     -24.0168      1.00000
    105     -23.8073      1.00000
    106     -23.6889      1.00000
    107     -23.6174      1.00000
    108     -23.4759      1.00000
    109     -23.4531      1.00000
    110     -23.4047      1.00000
    111     -23.1842      1.00000
    112     -23.1111      1.00000
    113     -23.0683      1.00000
    114     -23.0503      1.00000
    115     -22.9688      1.00000
    116     -22.9382      1.00000
    117     -22.8003      1.00000
    118     -22.7842      1.00000
    119     -22.6263      1.00000
    120     -22.5570      1.00000
    121     -22.5198      1.00000
    122     -22.5157      1.00000
    123     -22.4222      1.00000
    124     -22.2972      1.00000
    125     -22.2840      1.00000
    126     -22.1634      1.00000
    127     -22.1108      1.00000
    128     -22.1021      1.00000
    129     -22.0615      1.00000
    130     -22.0534      1.00000
    131     -21.9660      1.00000
    132     -21.9492      1.00000
    133     -21.9013      1.00000
    134     -21.8768      1.00000
    135     -21.7435      1.00000
    136     -21.7156      1.00000
    137     -21.7104      1.00000
    138     -21.6218      1.00000
    139     -21.4892      1.00000
    140     -21.4568      1.00000
    141     -21.3520      1.00000
    142     -21.1566      1.00000
    143     -21.1262      1.00000
    144     -21.0905      1.00000
    145     -21.0409      1.00000
    146     -21.0104      1.00000
    147     -20.9275      1.00000
    148     -20.9053      1.00000
    149     -20.8341      1.00000
    150     -20.8167      1.00000
    151     -20.5353      1.00000
    152     -20.3517      1.00000
    153     -20.3329      1.00000
    154     -20.1063      1.00000
    155     -19.8732      1.00000
    156     -19.8495      1.00000
    157     -19.7532      1.00000
    158     -19.4733      1.00000
    159     -19.2641      1.00000
    160     -19.0915      1.00000
    161     -18.9368      1.00000
    162     -18.6943      1.00000
    163     -18.5693      1.00000
    164     -18.4115      1.00000
    165     -14.4914      1.00000
    166     -14.4361      1.00000
    167     -13.6061      1.00000
    168     -13.2733      1.00000
    169     -12.8368      1.00000
    170     -12.5088      1.00000
    171     -12.4003      1.00000
    172     -12.2729      1.00000
    173     -12.0293      1.00000
    174     -11.9194      1.00000
    175     -11.6022      1.00000
    176     -11.5586      1.00000
    177     -11.4324      1.00000
    178     -11.1883      1.00000
    179     -11.1378      1.00000
    180     -11.0579      1.00000
    181     -10.8074      1.00000
    182     -10.5885      1.00000
    183     -10.5193      1.00000
    184     -10.4669      1.00000
    185     -10.4431      1.00000
    186     -10.2563      1.00000
    187     -10.2365      1.00000
    188     -10.1193      1.00000
    189      -9.9506      1.00000
    190      -9.8658      1.00000
    191      -9.7741      1.00000
    192      -9.7425      1.00000
    193      -9.6677      1.00000
    194      -9.6282      1.00000
    195      -9.5337      1.00000
    196      -9.4733      1.00000
    197      -9.3886      1.00000
    198      -9.3445      1.00000
    199      -9.2323      1.00000
    200      -9.1479      1.00000
    201      -9.0617      1.00000
    202      -8.9655      1.00000
    203      -8.9178      1.00000
    204      -8.8553      1.00000
    205      -8.7830      1.00000
    206      -8.7409      1.00000
    207      -8.7073      1.00000
    208      -8.6664      1.00000
    209      -8.4986      1.00000
    210      -8.4811      1.00000
    211      -8.4169      1.00000
    212      -8.3275      1.00000
    213      -8.3098      1.00000
    214      -8.2795      1.00000
    215      -8.1953      1.00000
    216      -8.0967      1.00000
    217      -8.0432      1.00000
    218      -8.0088      1.00000
    219      -7.9420      1.00000
    220      -7.9015      1.00000
    221      -7.8793      1.00000
    222      -7.8047      1.00000
    223      -7.7098      1.00000
    224      -7.6413      1.00000
    225      -7.6288      1.00000
    226      -7.5562      1.00000
    227      -7.4872      1.00000
    228      -7.4513      1.00000
    229      -7.3382      1.00000
    230      -7.2843      1.00000
    231      -7.2616      1.00000
    232      -7.2170      1.00000
    233      -7.2013      1.00000
    234      -7.1352      1.00000
    235      -7.0556      1.00000
    236      -7.0197      1.00000
    237      -6.9626      1.00000
    238      -6.9515      1.00000
    239      -6.8388      1.00000
    240      -6.7782      1.00000
    241      -6.7272      1.00000
    242      -6.6680      1.00000
    243      -6.6131      1.00000
    244      -6.5538      1.00000
    245      -6.5125      1.00000
    246      -6.4705      1.00000
    247      -6.4383      1.00000
    248      -6.4161      1.00000
    249      -6.3659      1.00000
    250      -6.3109      1.00000
    251      -6.2929      1.00000
    252      -6.2341      1.00000
    253      -6.2210      1.00000
    254      -6.1855      1.00000
    255      -6.1356      1.00000
    256      -6.1166      1.00000
    257      -6.0852      1.00000
    258      -6.0804      1.00000
    259      -6.0313      1.00000
    260      -5.9720      1.00000
    261      -5.9385      1.00000
    262      -5.8811      1.00000
    263      -5.8655      1.00000
    264      -5.8387      1.00000
    265      -5.7788      1.00000
    266      -5.7447      1.00000
    267      -5.7164      1.00000
    268      -5.6815      1.00000
    269      -5.6540      1.00000
    270      -5.6436      1.00000
    271      -5.6223      1.00000
    272      -5.5879      1.00000
    273      -5.5423      1.00000
    274      -5.5253      1.00000
    275      -5.5104      1.00000
    276      -5.4886      1.00000
    277      -5.4828      1.00000
    278      -5.4624      1.00000
    279      -5.4083      1.00000
    280      -5.3810      1.00000
    281      -5.3529      1.00000
    282      -5.3350      1.00000
    283      -5.3166      1.00000
    284      -5.2862      1.00000
    285      -5.2618      1.00000
    286      -5.2336      1.00000
    287      -5.2012      1.00000
    288      -5.1811      1.00000
    289      -5.1430      1.00000
    290      -5.1185      1.00000
    291      -5.0916      1.00000
    292      -5.0481      1.00000
    293      -5.0036      1.00000
    294      -4.9745      1.00000
    295      -4.9581      1.00000
    296      -4.9251      1.00000
    297      -4.9111      1.00000
    298      -4.8889      1.00000
    299      -4.8715      1.00000
    300      -4.8404      1.00000
    301      -4.8172      1.00000
    302      -4.7874      1.00000
    303      -4.7563      1.00000
    304      -4.7312      1.00000
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    414       6.1924      0.00000
    415       6.2941      0.00000
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    417       6.3738      0.00000
    418       6.4587      0.00000
    419       6.5121      0.00000
    420       6.5489      0.00000
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    478       8.3928      0.00000
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    520       9.7724      0.00000
 Fermi energy:        -0.7523412433

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8226      1.00000
      2    -140.7131      1.00000
      3    -140.1171      1.00000
      4    -138.6767      1.00000
      5    -138.1214      1.00000
      6    -137.8621      1.00000
      7    -136.7353      1.00000
      8    -136.1584      1.00000
      9    -115.5257      1.00000
     10    -107.1451      1.00000
     11    -106.9501      1.00000
     12    -106.5818      1.00000
     13    -106.2905      1.00000
     14    -106.2543      1.00000
     15    -106.2313      1.00000
     16    -106.2209      1.00000
     17    -106.2139      1.00000
     18    -105.8888      1.00000
     19    -105.5230      1.00000
     20    -105.5085      1.00000
     21    -105.0160      1.00000
     22    -104.7717      1.00000
     23    -104.7159      1.00000
     24     -95.0454      1.00000
     25     -95.0273      1.00000
     26     -94.9601      1.00000
     27     -94.9571      1.00000
     28     -94.9285      1.00000
     29     -94.9154      1.00000
     30     -94.3527      1.00000
     31     -94.3375      1.00000
     32     -94.3121      1.00000
     33     -92.9504      1.00000
     34     -92.8880      1.00000
     35     -92.8320      1.00000
     36     -92.4087      1.00000
     37     -92.3056      1.00000
     38     -92.2955      1.00000
     39     -92.1572      1.00000
     40     -92.0409      1.00000
     41     -92.0357      1.00000
     42     -90.9580      1.00000
     43     -90.9510      1.00000
     44     -90.9409      1.00000
     45     -90.3839      1.00000
     46     -90.3731      1.00000
     47     -90.3653      1.00000
     48     -71.5654      1.00000
     49     -71.3749      1.00000
     50     -71.3513      1.00000
     51     -66.9017      1.00000
     52     -66.8694      1.00000
     53     -66.8509      1.00000
     54     -66.7122      1.00000
     55     -66.6702      1.00000
     56     -66.6512      1.00000
     57     -66.3411      1.00000
     58     -66.3112      1.00000
     59     -66.2778      1.00000
     60     -66.0479      1.00000
     61     -66.0391      1.00000
     62     -66.0073      1.00000
     63     -65.9971      1.00000
     64     -65.9851      1.00000
     65     -65.9851      1.00000
     66     -65.9843      1.00000
     67     -65.9731      1.00000
     68     -65.9688      1.00000
     69     -65.9660      1.00000
     70     -65.9555      1.00000
     71     -65.9293      1.00000
     72     -65.9251      1.00000
     73     -65.9072      1.00000
     74     -65.8842      1.00000
     75     -65.6559      1.00000
     76     -65.6314      1.00000
     77     -65.5637      1.00000
     78     -65.3062      1.00000
     79     -65.2578      1.00000
     80     -65.2557      1.00000
     81     -65.2314      1.00000
     82     -65.2228      1.00000
     83     -65.1882      1.00000
     84     -64.7903      1.00000
     85     -64.7514      1.00000
     86     -64.6917      1.00000
     87     -64.5341      1.00000
     88     -64.5048      1.00000
     89     -64.4894      1.00000
     90     -64.4618      1.00000
     91     -64.4516      1.00000
     92     -64.3935      1.00000
     93     -25.9169      1.00000
     94     -25.8959      1.00000
     95     -25.3828      1.00000
     96     -25.0775      1.00000
     97     -24.9482      1.00000
     98     -24.7663      1.00000
     99     -24.7621      1.00000
    100     -24.7577      1.00000
    101     -24.6424      1.00000
    102     -24.5195      1.00000
    103     -24.0212      1.00000
    104     -24.0165      1.00000
    105     -23.8070      1.00000
    106     -23.6882      1.00000
    107     -23.5899      1.00000
    108     -23.4736      1.00000
    109     -23.4514      1.00000
    110     -23.3550      1.00000
    111     -23.1841      1.00000
    112     -23.1101      1.00000
    113     -23.0659      1.00000
    114     -23.0500      1.00000
    115     -22.9688      1.00000
    116     -22.8504      1.00000
    117     -22.8001      1.00000
    118     -22.7840      1.00000
    119     -22.6257      1.00000
    120     -22.5526      1.00000
    121     -22.5190      1.00000
    122     -22.5137      1.00000
    123     -22.4221      1.00000
    124     -22.2971      1.00000
    125     -22.2839      1.00000
    126     -22.1632      1.00000
    127     -22.1069      1.00000
    128     -22.0991      1.00000
    129     -22.0613      1.00000
    130     -22.0532      1.00000
    131     -21.9663      1.00000
    132     -21.9492      1.00000
    133     -21.8993      1.00000
    134     -21.8765      1.00000
    135     -21.7424      1.00000
    136     -21.7156      1.00000
    137     -21.7104      1.00000
    138     -21.6216      1.00000
    139     -21.4892      1.00000
    140     -21.4568      1.00000
    141     -21.3520      1.00000
    142     -21.1566      1.00000
    143     -21.1246      1.00000
    144     -21.0903      1.00000
    145     -21.0406      1.00000
    146     -21.0104      1.00000
    147     -20.9274      1.00000
    148     -20.9048      1.00000
    149     -20.8338      1.00000
    150     -20.8166      1.00000
    151     -20.5352      1.00000
    152     -20.3517      1.00000
    153     -20.3329      1.00000
    154     -20.1060      1.00000
    155     -19.8732      1.00000
    156     -19.8494      1.00000
    157     -19.7532      1.00000
    158     -19.4733      1.00000
    159     -19.2641      1.00000
    160     -19.0915      1.00000
    161     -18.9368      1.00000
    162     -18.6943      1.00000
    163     -18.5693      1.00000
    164     -18.4115      1.00000
    165     -14.4670      1.00000
    166     -14.3770      1.00000
    167     -13.5583      1.00000
    168     -13.2733      1.00000
    169     -12.7868      1.00000
    170     -12.4874      1.00000
    171     -12.3660      1.00000
    172     -12.2704      1.00000
    173     -12.0282      1.00000
    174     -11.9166      1.00000
    175     -11.5993      1.00000
    176     -11.5273      1.00000
    177     -11.4301      1.00000
    178     -11.1747      1.00000
    179     -11.1365      1.00000
    180     -11.0557      1.00000
    181     -10.7869      1.00000
    182     -10.5717      1.00000
    183     -10.5142      1.00000
    184     -10.4515      1.00000
    185     -10.4379      1.00000
    186     -10.2480      1.00000
    187     -10.2122      1.00000
    188     -10.0940      1.00000
    189      -9.9465      1.00000
    190      -9.8456      1.00000
    191      -9.7718      1.00000
    192      -9.7288      1.00000
    193      -9.6638      1.00000
    194      -9.6231      1.00000
    195      -9.5233      1.00000
    196      -9.4693      1.00000
    197      -9.3826      1.00000
    198      -9.3274      1.00000
    199      -9.2062      1.00000
    200      -9.1255      1.00000
    201      -9.0560      1.00000
    202      -8.9623      1.00000
    203      -8.9176      1.00000
    204      -8.8540      1.00000
    205      -8.7821      1.00000
    206      -8.7366      1.00000
    207      -8.6963      1.00000
    208      -8.6632      1.00000
    209      -8.4907      1.00000
    210      -8.4560      1.00000
    211      -8.3770      1.00000
    212      -8.3100      1.00000
    213      -8.2947      1.00000
    214      -8.2761      1.00000
    215      -8.1864      1.00000
    216      -8.0770      1.00000
    217      -8.0408      1.00000
    218      -8.0072      1.00000
    219      -7.9396      1.00000
    220      -7.9011      1.00000
    221      -7.8767      1.00000
    222      -7.8005      1.00000
    223      -7.7063      1.00000
    224      -7.6325      1.00000
    225      -7.5848      1.00000
    226      -7.5283      1.00000
    227      -7.4798      1.00000
    228      -7.4292      1.00000
    229      -7.3341      1.00000
    230      -7.2705      1.00000
    231      -7.2477      1.00000
    232      -7.2025      1.00000
    233      -7.1488      1.00000
    234      -7.1175      1.00000
    235      -7.0505      1.00000
    236      -7.0172      1.00000
    237      -6.9544      1.00000
    238      -6.9099      1.00000
    239      -6.8339      1.00000
    240      -6.7423      1.00000
    241      -6.7219      1.00000
    242      -6.6467      1.00000
    243      -6.6000      1.00000
    244      -6.5480      1.00000
    245      -6.5034      1.00000
    246      -6.4661      1.00000
    247      -6.4358      1.00000
    248      -6.4105      1.00000
    249      -6.3618      1.00000
    250      -6.3086      1.00000
    251      -6.2845      1.00000
    252      -6.2322      1.00000
    253      -6.2153      1.00000
    254      -6.1627      1.00000
    255      -6.1345      1.00000
    256      -6.1034      1.00000
    257      -6.0834      1.00000
    258      -6.0755      1.00000
    259      -6.0303      1.00000
    260      -5.9710      1.00000
    261      -5.9349      1.00000
    262      -5.8775      1.00000
    263      -5.8603      1.00000
    264      -5.8368      1.00000
    265      -5.7743      1.00000
    266      -5.7412      1.00000
    267      -5.7072      1.00000
    268      -5.6754      1.00000
    269      -5.6528      1.00000
    270      -5.6409      1.00000
    271      -5.6216      1.00000
    272      -5.5822      1.00000
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    275      -5.5096      1.00000
    276      -5.4871      1.00000
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    279      -5.4078      1.00000
    280      -5.3802      1.00000
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    288      -5.1702      1.00000
    289      -5.1379      1.00000
    290      -5.1155      1.00000
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    292      -5.0417      1.00000
    293      -4.9982      1.00000
    294      -4.9697      1.00000
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    297      -4.9103      1.00000
    298      -4.8864      1.00000
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    300      -4.8394      1.00000
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    372      -2.2536      1.00000
    373      -2.1846      1.00000
    374      -2.0351      1.00000
    375      -1.9312      1.00000
    376      -1.8881      1.00000
    377      -1.8105      1.00000
    378      -1.7396      1.00000
    379      -1.7141      1.00000
    380      -1.6276      1.00000
    381      -1.4768      1.00000
    382      -1.4225      1.00000
    383      -1.4082      1.00000
    384      -1.2119      1.00000
    385      -1.0687      1.00000
    386       0.3317      0.00000
    387       3.2166      0.00000
    388       3.6911      0.00000
    389       4.1236      0.00000
    390       4.3110      0.00000
    391       4.5445      0.00000
    392       4.6958      0.00000
    393       4.7719      0.00000
    394       4.8418      0.00000
    395       4.9346      0.00000
    396       5.0994      0.00000
    397       5.2500      0.00000
    398       5.3132      0.00000
    399       5.3446      0.00000
    400       5.4031      0.00000
    401       5.4862      0.00000
    402       5.5224      0.00000
    403       5.6135      0.00000
    404       5.6888      0.00000
    405       5.7560      0.00000
    406       5.8247      0.00000
    407       5.9268      0.00000
    408       5.9347      0.00000
    409       6.0090      0.00000
    410       6.0527      0.00000
    411       6.1118      0.00000
    412       6.1287      0.00000
    413       6.1710      0.00000
    414       6.2374      0.00000
    415       6.3147      0.00000
    416       6.3666      0.00000
    417       6.3905      0.00000
    418       6.4747      0.00000
    419       6.5259      0.00000
    420       6.5732      0.00000
    421       6.5921      0.00000
    422       6.6295      0.00000
    423       6.6878      0.00000
    424       6.6920      0.00000
    425       6.7127      0.00000
    426       6.7403      0.00000
    427       6.8140      0.00000
    428       6.8839      0.00000
    429       6.9170      0.00000
    430       6.9426      0.00000
    431       6.9605      0.00000
    432       6.9943      0.00000
    433       7.0468      0.00000
    434       7.0917      0.00000
    435       7.1113      0.00000
    436       7.1301      0.00000
    437       7.1790      0.00000
    438       7.2004      0.00000
    439       7.2509      0.00000
    440       7.2913      0.00000
    441       7.3424      0.00000
    442       7.3728      0.00000
    443       7.3929      0.00000
    444       7.4551      0.00000
    445       7.4982      0.00000
    446       7.5246      0.00000
    447       7.5347      0.00000
    448       7.5537      0.00000
    449       7.5917      0.00000
    450       7.6238      0.00000
    451       7.6494      0.00000
    452       7.6739      0.00000
    453       7.6999      0.00000
    454       7.7273      0.00000
    455       7.7596      0.00000
    456       7.7738      0.00000
    457       7.8037      0.00000
    458       7.8281      0.00000
    459       7.8414      0.00000
    460       7.8658      0.00000
    461       7.9012      0.00000
    462       7.9282      0.00000
    463       7.9557      0.00000
    464       7.9914      0.00000
    465       8.0241      0.00000
    466       8.0471      0.00000
    467       8.1058      0.00000
    468       8.1324      0.00000
    469       8.1450      0.00000
    470       8.1596      0.00000
    471       8.1732      0.00000
    472       8.2219      0.00000
    473       8.2690      0.00000
    474       8.2865      0.00000
    475       8.3171      0.00000
    476       8.3534      0.00000
    477       8.3723      0.00000
    478       8.4007      0.00000
    479       8.4307      0.00000
    480       8.4663      0.00000
    481       8.4687      0.00000
    482       8.4868      0.00000
    483       8.5380      0.00000
    484       8.5408      0.00000
    485       8.5655      0.00000
    486       8.6089      0.00000
    487       8.6935      0.00000
    488       8.7209      0.00000
    489       8.7496      0.00000
    490       8.7738      0.00000
    491       8.7836      0.00000
    492       8.8316      0.00000
    493       8.8732      0.00000
    494       8.9013      0.00000
    495       8.9296      0.00000
    496       8.9485      0.00000
    497       8.9963      0.00000
    498       9.0387      0.00000
    499       9.0661      0.00000
    500       9.0936      0.00000
    501       9.1005      0.00000
    502       9.1678      0.00000
    503       9.2151      0.00000
    504       9.2544      0.00000
    505       9.2586      0.00000
    506       9.3023      0.00000
    507       9.3484      0.00000
    508       9.3645      0.00000
    509       9.4152      0.00000
    510       9.4462      0.00000
    511       9.4643      0.00000
    512       9.5011      0.00000
    513       9.5701      0.00000
    514       9.5947      0.00000
    515       9.6311      0.00000
    516       9.6556      0.00000
    517       9.6892      0.00000
    518       9.7025      0.00000
    519       9.7664      0.00000
    520       9.8109      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.895  16.359 -16.498   0.149  -0.019  -0.022   0.131  -0.017
 16.359   3.732  -6.555  -0.021   0.003   0.002  -0.019   0.004
-16.498  -6.555  15.569   0.029  -0.010  -0.014   0.013  -0.003
  0.149  -0.021   0.029 -74.282  -0.011  -0.009 -64.736  -0.005
 -0.019   0.003  -0.010  -0.011 -74.289  -0.003  -0.005 -64.763
 -0.022   0.002  -0.014  -0.009  -0.003 -74.269  -0.002  -0.001
  0.131  -0.019   0.013 -64.736  -0.005  -0.002 -56.471  -0.000
 -0.017   0.004  -0.003  -0.005 -64.763  -0.001  -0.000 -56.510
 -0.019   0.003  -0.006  -0.002  -0.001 -64.745   0.003   0.000
  0.081  -0.015  -0.002   7.829  -0.049  -0.056   4.348  -0.053
 -0.017   0.003   0.019  -0.049   8.011  -0.015  -0.053   4.550
 -0.012   0.007   0.015  -0.056  -0.015   8.014  -0.062  -0.017
 -0.003   0.027  -0.017  -0.020  -0.004   0.117  -0.018  -0.004
 -0.007   0.023  -0.015  -0.019   0.116  -0.004  -0.017   0.102
 -0.015  -0.026   0.019  -0.070  -0.014   0.008  -0.061  -0.011
 -0.002   0.007  -0.002  -0.004  -0.010  -0.011  -0.004  -0.008
 -0.004  -0.044   0.036  -0.120   0.004  -0.003  -0.105   0.004
  0.061  -0.011  -0.106   0.007  -0.002  -0.087   0.009  -0.001
  0.055  -0.010  -0.090   0.009  -0.087  -0.002   0.010  -0.078
 -0.046   0.011   0.107   0.048   0.014  -0.004   0.044   0.014
  0.018  -0.002  -0.033  -0.002   0.008   0.011  -0.001   0.008
 -0.091   0.020   0.169   0.084   0.001   0.009   0.075   0.000
 -0.104  -0.042   0.045  -0.002   0.006   0.048   0.001   0.006
 -0.091  -0.035   0.037  -0.005   0.048   0.006  -0.002   0.039
  0.095   0.042  -0.048  -0.022  -0.018   0.005  -0.018  -0.016
 -0.030  -0.013   0.013   0.006  -0.012  -0.014   0.006  -0.011
  0.166   0.066  -0.075  -0.040  -0.005  -0.018  -0.032  -0.005
 -0.003   0.001   0.008  -0.037  -0.003   0.012  -0.026  -0.002
 -0.005  -0.001   0.012   0.008   0.012   0.011   0.006   0.008
 -0.002   0.000   0.007  -0.032   0.010  -0.006  -0.022   0.006
  0.003   0.001  -0.006  -0.014  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.002  -0.006   0.003  -0.009  -0.004   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.001  -0.012  -0.015
  0.006   0.001  -0.014  -0.026  -0.003  -0.028  -0.018  -0.002
  0.004   0.001  -0.007   0.052   0.007  -0.001   0.058   0.007
  0.009   0.006  -0.001  -0.013  -0.010  -0.007  -0.014  -0.015
  0.004   0.001  -0.005   0.048   0.000   0.009   0.052  -0.006
 -0.005  -0.003   0.000   0.021   0.023   0.006   0.023   0.029
 -0.002  -0.002  -0.001   0.009  -0.001   0.012   0.010  -0.003
 -0.007  -0.005  -0.000   0.025   0.019   0.004   0.028   0.026
 -0.012  -0.008  -0.001   0.039   0.007   0.025   0.042   0.006
 pseudopotential strength for first ion, spin component:           2
-79.895  16.358 -16.498   0.149  -0.019  -0.020   0.131  -0.017
 16.358   3.732  -6.554  -0.021   0.003   0.001  -0.018   0.004
-16.498  -6.554  15.574   0.029  -0.010  -0.012   0.012  -0.003
  0.149  -0.021   0.029 -74.280  -0.010  -0.010 -64.734  -0.003
 -0.019   0.003  -0.010  -0.010 -74.289  -0.003  -0.003 -64.762
 -0.020   0.001  -0.012  -0.010  -0.003 -74.265  -0.003  -0.001
  0.131  -0.018   0.012 -64.734  -0.003  -0.003 -56.469   0.001
 -0.017   0.004  -0.003  -0.003 -64.762  -0.001   0.001 -56.509
 -0.018   0.002  -0.004  -0.003  -0.001 -64.741   0.002   0.000
  0.080  -0.015  -0.004   7.832  -0.048  -0.060   4.351  -0.053
 -0.017   0.003   0.019  -0.048   8.012  -0.017  -0.053   4.551
 -0.009   0.007   0.014  -0.060  -0.017   8.014  -0.065  -0.019
 -0.005   0.029  -0.021  -0.017  -0.003   0.118  -0.016  -0.003
 -0.005   0.023  -0.015  -0.019   0.116  -0.003  -0.017   0.101
 -0.017  -0.025   0.019  -0.070  -0.014   0.007  -0.061  -0.011
 -0.002   0.008  -0.004  -0.003  -0.009  -0.011  -0.003  -0.007
 -0.003  -0.044   0.034  -0.119   0.004  -0.003  -0.104   0.004
  0.064  -0.012  -0.107   0.004  -0.003  -0.088   0.006  -0.002
  0.053  -0.010  -0.091   0.009  -0.087  -0.003   0.010  -0.078
 -0.045   0.011   0.108   0.048   0.014  -0.003   0.043   0.014
  0.020  -0.003  -0.034  -0.003   0.007   0.011  -0.002   0.007
 -0.091   0.020   0.167   0.082   0.001   0.009   0.074  -0.000
 -0.109  -0.043   0.045   0.002   0.006   0.048   0.005   0.007
 -0.089  -0.035   0.037  -0.005   0.048   0.006  -0.002   0.039
  0.094   0.042  -0.048  -0.022  -0.017   0.003  -0.017  -0.016
 -0.032  -0.014   0.013   0.006  -0.010  -0.014   0.007  -0.009
  0.165   0.065  -0.074  -0.038  -0.004  -0.018  -0.030  -0.005
 -0.003   0.001   0.009  -0.034  -0.002   0.013  -0.024  -0.001
 -0.005  -0.001   0.012   0.008   0.013   0.012   0.006   0.009
 -0.002   0.001   0.007  -0.032   0.010  -0.007  -0.022   0.006
  0.002   0.001  -0.006  -0.014  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.003  -0.007   0.003  -0.009  -0.005   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.002  -0.011  -0.014
  0.006   0.001  -0.015  -0.026  -0.003  -0.029  -0.019  -0.002
  0.004   0.001  -0.008   0.044   0.005  -0.004   0.051   0.004
  0.009   0.006  -0.001  -0.014  -0.010  -0.011  -0.015  -0.015
  0.004   0.001  -0.006   0.048  -0.000   0.010   0.052  -0.006
 -0.004  -0.003  -0.000   0.021   0.024   0.007   0.023   0.030
 -0.002  -0.002  -0.001   0.010   0.000   0.013   0.011  -0.002
 -0.007  -0.005  -0.001   0.022   0.018   0.003   0.025   0.026
 -0.012  -0.009  -0.000   0.038   0.007   0.030   0.041   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.001   0.004   0.002   0.000   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.001   1.008   0.003  -0.306   0.114   0.078   0.327  -0.124  -0.086  -0.008   0.003   0.002  -0.231  -0.189   0.233  -0.066
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.306  -0.001   4.215   0.433   0.514  -2.393  -0.465  -0.552   0.057   0.010   0.012  -0.121  -0.079  -0.003  -0.067
  0.000   0.114   0.000   0.433   2.343   0.148  -0.465  -0.384  -0.159   0.010   0.011   0.003  -0.034   0.041   0.038   0.026
  0.000   0.078   0.001   0.514   0.148   2.453  -0.551  -0.159  -0.503   0.012   0.003   0.014   0.072  -0.028  -0.011   0.039
 -0.003   0.327   0.001  -2.393  -0.465  -0.551   2.587   0.499   0.591  -0.061  -0.011  -0.014   0.131   0.086   0.004   0.073
 -0.000  -0.124  -0.000  -0.465  -0.384  -0.159   0.499   0.432   0.172  -0.011  -0.011  -0.004   0.037  -0.045  -0.041  -0.028
 -0.000  -0.086  -0.001  -0.552  -0.159  -0.503   0.591   0.172   0.561  -0.014  -0.004  -0.014  -0.079   0.031   0.012  -0.043
 -0.000  -0.008  -0.000   0.057   0.010   0.012  -0.061  -0.011  -0.014   0.001   0.000   0.000  -0.004  -0.003  -0.001  -0.002
  0.000   0.003   0.000   0.010   0.011   0.003  -0.011  -0.011  -0.004   0.000   0.000   0.000  -0.001   0.002   0.001   0.001
  0.000   0.002   0.000   0.012   0.003   0.014  -0.014  -0.004  -0.014   0.000   0.000   0.000   0.003  -0.001  -0.001   0.001
 -0.001  -0.231   0.001  -0.121  -0.034   0.072   0.131   0.037  -0.079  -0.004  -0.001   0.003   1.981  -0.034   0.045  -0.012
 -0.001  -0.189   0.001  -0.079   0.041  -0.028   0.086  -0.045   0.031  -0.003   0.002  -0.001  -0.034   1.996   0.040  -0.005
  0.001   0.233  -0.001  -0.003   0.038  -0.011   0.004  -0.041   0.012  -0.001   0.001  -0.001   0.045   0.040   1.967   0.014
 -0.000  -0.066   0.000  -0.067   0.026   0.039   0.073  -0.028  -0.043  -0.002   0.001   0.001  -0.012  -0.005   0.014   2.002
  0.002   0.366  -0.002  -0.045   0.019   0.045   0.051  -0.021  -0.049  -0.003   0.001   0.002   0.064   0.057  -0.074   0.015
 -0.001   0.061   0.000   0.031   0.017  -0.002  -0.034  -0.018   0.002   0.001   0.000  -0.000  -0.017   0.008  -0.010   0.001
 -0.001   0.050   0.000   0.021   0.002   0.017  -0.023  -0.002  -0.018   0.001  -0.000   0.000   0.008  -0.019  -0.012  -0.002
  0.001  -0.063  -0.000   0.043   0.001  -0.004  -0.048  -0.002   0.004   0.001   0.000  -0.000  -0.010  -0.011  -0.006  -0.003
 -0.000   0.019   0.000   0.021   0.012   0.011  -0.023  -0.013  -0.012   0.001   0.000   0.000   0.001  -0.002  -0.003  -0.012
  0.001  -0.103  -0.001   0.086   0.001   0.001  -0.095  -0.001  -0.002   0.002   0.000   0.000  -0.016  -0.014   0.018  -0.002
 -0.000   0.008   0.000   0.004   0.002   0.000  -0.005  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.001   0.000
 -0.000   0.007   0.000   0.003   0.001   0.002  -0.003  -0.000  -0.003   0.000   0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.009  -0.000   0.006   0.000  -0.001  -0.007  -0.000   0.001   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
 -0.000   0.003   0.000   0.003   0.002   0.002  -0.003  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.014  -0.000   0.012   0.000   0.000  -0.013  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002  -0.000
  0.000  -0.028  -0.000   0.097   0.012  -0.001  -0.093  -0.012  -0.005   0.002   0.000   0.000  -0.011  -0.005   0.006  -0.002
  0.001  -0.007  -0.000  -0.034  -0.023  -0.023   0.035   0.019   0.020  -0.001  -0.000  -0.000  -0.005  -0.003   0.002  -0.004
  0.000  -0.020  -0.000   0.083  -0.004   0.018  -0.080  -0.001  -0.017   0.002  -0.000   0.000  -0.003  -0.006   0.001  -0.000
 -0.000   0.001   0.000   0.049   0.030   0.015  -0.049  -0.025  -0.015   0.001   0.001   0.000   0.000   0.003  -0.005   0.003
 -0.000  -0.002   0.000   0.018  -0.003   0.013  -0.017   0.001  -0.011   0.000  -0.000   0.000   0.002   0.001  -0.004  -0.005
 -0.001  -0.004  -0.000   0.054   0.033   0.008  -0.053  -0.027  -0.010   0.001   0.001   0.000  -0.000   0.004  -0.000  -0.007
 -0.001  -0.002   0.000   0.079   0.015   0.051  -0.078  -0.016  -0.043   0.002   0.000   0.001   0.006  -0.000   0.002  -0.002
  0.000  -0.001  -0.000   0.009   0.001  -0.002  -0.006  -0.001  -0.001   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003  -0.003  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.000  -0.001  -0.000   0.008  -0.002   0.002  -0.005  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001   0.002   0.000
 -0.000   0.000   0.000   0.004   0.004   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.000
 -0.000  -0.000  -0.000   0.002  -0.001   0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000  -0.001
 -0.000   0.000   0.000   0.007   0.001   0.006  -0.005  -0.001  -0.002   0.000   0.000   0.000  -0.002  -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   0.008  -0.000   0.010   0.002   0.002  -0.011  -0.002  -0.003   0.000   0.000   0.000   0.008   0.000  -0.001   0.004
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.010  -0.000   0.015   0.003   0.002  -0.016  -0.003  -0.002   0.000   0.000   0.000   0.009   0.000  -0.001   0.004
 -0.000   0.002  -0.000   0.003   0.000  -0.000  -0.003  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
  0.000   0.002  -0.000   0.002  -0.000  -0.001  -0.002  -0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.000  -0.011   0.000  -0.016  -0.003  -0.002   0.017   0.003   0.003  -0.000  -0.000  -0.000  -0.010  -0.000   0.001  -0.004
  0.000  -0.002   0.000  -0.003  -0.000  -0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.002
 -0.000  -0.003   0.000  -0.002  -0.000   0.000   0.003   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   0.008  -0.000   0.009   0.001   0.001  -0.010  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.001   0.002
 -0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.004  -0.000   0.004   0.001   0.000  -0.004  -0.002  -0.000   0.000   0.000   0.000   0.002   0.000  -0.000   0.001
  0.000   0.003  -0.000   0.003   0.001   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000   0.001   0.001  -0.001   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  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0042: real time      0.0043
    FORNL :  cpu time      0.2561: real time      0.2570
    STRESS:  cpu time      2.6024: real time      2.6094
    FORCOR:  cpu time      0.4118: real time      0.4128
    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  1005.61244  1005.61244  1005.61244
  Ewald    1452.79917 -1470.24017 -5854.11997  -970.76620   645.79715 -1812.67674
  Hartree 24248.62911 21602.30807 17954.44121  -978.69231   525.19253 -1843.00768
  E(xc)   -4578.84712 -4578.86660 -4577.52914    -0.13511     0.16737    -0.31895
  Local  -41104.99227-35517.52633-27507.27137  1955.59171 -1164.66224  3659.13648
  n-local   451.84713   437.77096   420.56061     3.00542    -2.36435     2.15061
  augment  3757.08430  3750.08109  3759.30059    -1.89457    -1.72713    -1.30959
  Kinetic 14767.85512 14771.29479 14798.28255    -7.17636    -2.39420    -4.01587
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01213     0.43425    -0.72307    -0.06743     0.00913    -0.04175
  in kB      -0.00854     0.30565    -0.50894    -0.04746     0.00642    -0.02938
  external pressure =       -0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2276.26
      direct lattice vectors                 reciprocal lattice vectors
    13.952627809  0.119491297  0.150733615     0.071320109  0.041821041 -0.000664665
    -6.869468476 11.713332831 -0.101500042    -0.000730649  0.084946831  0.000292381
     0.156353906 -0.046360700 13.860103714    -0.000780983  0.000167262  0.072158902

  length of vectors
    13.953953618 13.579472206 13.861063120     0.082680102  0.084950476  0.072163322


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.455E+03 0.111E+03 -.964E+03   0.457E+03 -.101E+03 0.963E+03   -.150E+01 -.106E+02 0.688E+00
   0.244E+03 -.489E+02 0.285E+03   -.242E+03 0.537E+02 -.279E+03   -.217E+01 -.473E+01 -.645E+01
   -.152E+02 -.284E+03 -.244E+03   0.163E+02 0.293E+03 0.252E+03   -.108E+01 -.889E+01 -.741E+01
   -.981E+02 -.207E+03 0.192E+03   0.101E+03 0.211E+03 -.191E+03   -.308E+01 -.456E+01 -.109E+01
   0.882E+03 0.605E+03 0.597E+02   -.888E+03 -.613E+03 -.662E+02   0.651E+01 0.741E+01 0.645E+01
   -.536E+02 -.263E+03 -.289E+03   0.511E+02 0.263E+03 0.290E+03   0.249E+01 -.132E+00 -.885E+00
   0.353E+03 0.894E+02 -.211E+03   -.343E+03 -.972E+02 0.208E+03   -.965E+01 0.781E+01 0.269E+01
   -.159E+02 0.303E+03 0.321E+03   0.673E+01 -.296E+03 -.314E+03   0.910E+01 -.655E+01 -.783E+01
   -.230E+02 0.358E+03 0.246E+03   0.236E+02 -.358E+03 -.243E+03   -.562E+00 -.664E+00 -.223E+01
   -.198E+03 -.150E+03 0.140E+03   0.198E+03 0.142E+03 -.142E+03   0.357E+00 0.782E+01 0.137E+01
   0.438E+02 0.274E+03 0.231E+03   -.339E+02 -.277E+03 -.226E+03   -.989E+01 0.371E+01 -.427E+01
   -.267E+03 0.431E+02 -.284E+03   0.265E+03 -.476E+02 0.277E+03   0.168E+01 0.458E+01 0.712E+01
   0.164E+01 -.272E+03 -.147E+03   -.558E+01 0.269E+03 0.151E+03   0.391E+01 0.271E+01 -.347E+01
   -.432E+02 0.266E+03 0.237E+03   0.378E+02 -.262E+03 -.235E+03   0.547E+01 -.434E+01 -.162E+01
   -.224E+03 -.239E+03 0.200E+03   0.222E+03 0.235E+03 -.203E+03   0.224E+01 0.449E+01 0.314E+01
   -.354E+02 0.264E+03 0.369E+03   0.389E+02 -.268E+03 -.370E+03   -.353E+01 0.452E+01 0.756E-01
   -.181E+03 0.271E+02 -.224E+03   0.180E+03 -.288E+02 0.229E+03   0.989E+00 0.163E+01 -.455E+01
   -.339E+03 0.119E+03 -.229E+03   0.340E+03 -.122E+03 0.221E+03   -.152E+01 0.269E+01 0.805E+01
   0.232E+03 -.187E+02 0.212E+03   -.233E+03 0.206E+02 -.203E+03   0.917E+00 -.193E+01 -.912E+01
   0.254E+03 -.101E+03 0.953E+02   -.253E+03 0.105E+03 -.102E+03   -.169E+01 -.435E+01 0.696E+01
   -.287E+02 -.289E+03 -.236E+03   0.175E+02 0.288E+03 0.237E+03   0.112E+02 0.835E+00 -.107E+01
   0.158E+03 0.194E+03 -.178E+03   -.161E+03 -.186E+03 0.181E+03   0.318E+01 -.765E+01 -.258E+01
   -.313E+02 -.270E+03 -.233E+03   0.345E+02 0.272E+03 0.227E+03   -.321E+01 -.216E+01 0.548E+01
   0.116E+03 0.232E+02 -.730E+02   -.116E+03 -.179E+02 0.723E+02   0.438E+00 -.549E+01 0.739E+00
   0.511E+02 0.149E+03 -.311E+02   -.482E+02 -.155E+03 0.284E+02   -.302E+01 0.591E+01 0.269E+01
   -.664E+02 -.188E+03 -.564E+02   0.695E+02 0.184E+03 0.568E+02   -.332E+01 0.466E+01 -.452E+00
   0.645E+02 -.733E+02 0.110E+03   -.654E+02 0.736E+02 -.108E+03   0.886E+00 -.331E+00 -.199E+01
   0.719E+02 -.115E+03 0.135E+03   -.713E+02 0.116E+03 -.140E+03   -.602E+00 -.126E+01 0.563E+01
   -.630E+02 0.595E+02 -.118E+03   0.648E+02 -.577E+02 0.123E+03   -.177E+01 -.180E+01 -.588E+01
   -.112E+03 0.924E+02 -.109E+03   0.111E+03 -.913E+02 0.106E+03   0.387E+00 -.113E+01 0.244E+01
   -.669E+02 0.102E+03 -.103E+03   0.668E+02 -.103E+03 0.101E+03   0.130E+00 0.121E+01 0.204E+01
   0.954E+02 0.725E+02 0.801E+02   -.100E+03 -.724E+02 -.768E+02   0.527E+01 -.745E-02 -.342E+01
   -.108E+03 -.469E+02 0.901E+02   0.105E+03 0.507E+02 -.882E+02   0.340E+01 -.400E+01 -.201E+01
   -.121E+03 -.380E+02 0.819E+02   0.126E+03 0.358E+02 -.810E+02   -.535E+01 0.226E+01 -.854E+00
   -.113E+03 -.533E+02 0.946E+02   0.114E+03 0.546E+02 -.951E+02   -.634E+00 -.136E+01 0.454E+00
   0.753E+02 -.687E+02 0.111E+03   -.750E+02 0.629E+02 -.116E+03   -.464E+00 0.609E+01 0.483E+01
   0.966E+02 0.691E+02 -.541E+02   -.952E+02 -.698E+02 0.585E+02   -.143E+01 0.770E+00 -.453E+01
   -.963E+02 0.216E+03 -.164E+03   0.131E+03 -.219E+03 0.168E+03   -.351E+02 0.276E+01 -.397E+01
   -.187E+03 0.221E+03 -.847E+02   0.203E+03 -.237E+03 0.791E+02   -.155E+02 0.164E+02 0.567E+01
   0.802E+02 -.157E+03 -.296E+03   -.622E+02 0.167E+03 0.320E+03   -.180E+02 -.983E+01 -.248E+02
   -.123E+03 -.149E+03 0.338E+03   0.148E+03 0.145E+03 -.359E+03   -.250E+02 0.388E+01 0.214E+02
   0.187E+03 0.482E+02 0.324E+03   -.183E+03 -.384E+02 -.352E+03   -.468E+01 -.976E+01 0.279E+02
   -.543E+02 -.419E+02 -.278E+03   0.775E+02 0.566E+02 0.302E+03   -.233E+02 -.148E+02 -.245E+02
   -.965E+02 -.110E+03 0.274E+03   0.126E+03 0.919E+02 -.286E+03   -.300E+02 0.182E+02 0.119E+02
   -.886E+02 -.230E+03 -.231E+03   0.101E+03 0.248E+03 0.237E+03   -.124E+02 -.179E+02 -.562E+01
   0.185E+03 -.202E+03 0.119E+03   -.203E+03 0.218E+03 -.117E+03   0.177E+02 -.163E+02 -.219E+01
   0.170E+03 -.221E+03 0.153E+03   -.185E+03 0.241E+03 -.152E+03   0.150E+02 -.202E+02 -.120E+01
   -.174E+03 -.227E+03 -.401E+03   0.172E+03 0.214E+03 0.436E+03   0.192E+01 0.132E+02 -.351E+02
   -.792E+02 -.156E+03 0.356E+03   0.100E+03 0.144E+03 -.378E+03   -.209E+02 0.126E+02 0.220E+02
   0.892E+02 0.106E+03 -.330E+03   -.110E+03 -.916E+02 0.353E+03   0.213E+02 -.148E+02 -.232E+02
   -.636E+02 0.151E+03 0.259E+03   0.382E+02 -.164E+03 -.276E+03   0.255E+02 0.129E+02 0.165E+02
   0.408E+02 0.131E+03 -.355E+03   -.610E+02 -.122E+03 0.381E+03   0.202E+02 -.861E+01 -.260E+02
   -.166E+03 0.159E+03 0.313E+03   0.161E+03 -.172E+03 -.337E+03   0.506E+01 0.137E+02 0.233E+02
   0.993E+02 0.139E+03 -.315E+03   -.117E+03 -.128E+03 0.339E+03   0.181E+02 -.108E+02 -.236E+02
   -.505E+02 0.147E+03 0.320E+03   0.305E+02 -.161E+03 -.345E+03   0.201E+02 0.133E+02 0.245E+02
   -.101E+02 -.253E+03 -.277E+02   -.628E+00 0.263E+03 0.328E+02   0.108E+02 -.932E+01 -.518E+01
   -.864E+02 -.165E+03 -.171E+03   0.841E+02 0.169E+03 0.183E+03   0.229E+01 -.447E+01 -.118E+02
   0.400E+03 -.727E+02 0.184E+03   -.430E+03 0.606E+02 -.191E+03   0.301E+02 0.122E+02 0.714E+01
   -.112E+03 0.366E+03 -.213E+02   0.135E+03 -.383E+03 0.341E+02   -.232E+02 0.171E+02 -.129E+02
   -.336E+03 -.390E+03 0.556E+02   0.345E+03 0.423E+03 -.540E+02   -.842E+01 -.340E+02 -.167E+01
   0.307E+03 0.162E+03 0.174E+03   -.331E+03 -.193E+03 -.176E+03   0.243E+02 0.314E+02 0.244E+01
   -.178E+03 0.234E+03 0.108E+03   0.216E+03 -.240E+03 -.112E+03   -.377E+02 0.564E+01 0.381E+01
   0.424E+03 -.211E+02 -.193E+03   -.445E+03 0.201E+02 0.207E+03   0.204E+02 0.103E+01 -.143E+02
   -.591E+02 0.421E+03 -.757E+02   0.795E+02 -.440E+03 0.970E+02   -.206E+02 0.190E+02 -.214E+02
   0.179E+01 -.358E+03 0.122E+03   -.201E+02 0.374E+03 -.146E+03   0.184E+02 -.161E+02 0.239E+02
   -.363E+03 0.682E+02 -.288E+02   0.389E+03 -.535E+02 0.166E+02   -.265E+02 -.148E+02 0.122E+02
   0.139E+03 -.396E+03 0.401E+02   -.169E+03 0.413E+03 -.516E+02   0.302E+02 -.169E+02 0.115E+02
   0.721E+02 -.333E+03 0.783E+02   -.984E+02 0.347E+03 -.985E+02   0.264E+02 -.138E+02 0.202E+02
   -.299E+03 -.104E+03 -.214E+03   0.316E+03 0.136E+03 0.224E+03   -.173E+02 -.319E+02 -.967E+01
   -.386E+03 0.345E+02 -.334E+02   0.413E+03 -.154E+02 0.228E+02   -.270E+02 -.191E+02 0.107E+02
   0.306E+03 0.102E+03 -.141E+03   -.294E+03 -.115E+03 0.149E+03   -.123E+02 0.135E+02 -.826E+01
   0.556E+02 0.209E+03 0.110E+03   -.542E+02 -.214E+03 -.119E+03   -.145E+01 0.475E+01 0.837E+01
   0.262E+02 0.171E+03 0.151E+03   -.449E+02 -.160E+03 -.149E+03   0.189E+02 -.109E+02 -.193E+01
   -.796E+02 -.237E+03 -.416E+03   0.891E+02 0.245E+03 0.438E+03   -.954E+01 -.840E+01 -.224E+02
   -.839E+02 -.281E+03 -.406E+03   0.864E+02 0.294E+03 0.425E+03   -.253E+01 -.125E+02 -.195E+02
   0.169E+03 0.138E+03 -.318E+03   -.195E+03 -.120E+03 0.341E+03   0.264E+02 -.175E+02 -.227E+02
   0.239E+02 0.125E+03 0.328E+03   -.480E+02 -.129E+03 -.353E+03   0.241E+02 0.399E+01 0.252E+02
   0.153E+02 -.204E+03 0.393E+03   -.123E+02 0.200E+03 -.424E+03   -.310E+01 0.454E+01 0.310E+02
   0.144E+03 0.392E+03 -.244E+03   -.151E+03 -.391E+03 0.269E+03   0.630E+01 -.124E+01 -.257E+02
   0.614E+02 0.323E+03 0.365E+03   -.650E+02 -.337E+03 -.383E+03   0.363E+01 0.138E+02 0.178E+02
   0.279E+03 0.438E+01 -.289E+03   -.287E+03 -.283E+02 0.314E+03   0.792E+01 0.240E+02 -.253E+02
   -.128E+03 -.110E+03 0.333E+03   0.148E+03 0.878E+02 -.356E+03   -.200E+02 0.226E+02 0.235E+02
   -.195E+03 -.173E+03 0.372E+03   0.218E+03 0.165E+03 -.401E+03   -.230E+02 0.771E+01 0.299E+02
   -.100E+02 -.416E+03 -.244E+03   0.341E+02 0.444E+03 0.257E+03   -.242E+02 -.278E+02 -.132E+02
   0.697E+02 0.294E+03 0.482E+03   -.752E+02 -.308E+03 -.506E+03   0.548E+01 0.141E+02 0.244E+02
   0.210E+03 -.962E+01 0.269E+03   -.208E+03 0.342E+02 -.281E+03   -.211E+01 -.246E+02 0.113E+02
   -.163E+03 0.264E+02 -.374E+03   0.162E+03 -.486E+02 0.399E+03   0.115E+01 0.223E+02 -.251E+02
   0.201E+03 -.704E+02 0.277E+03   -.196E+03 0.985E+02 -.287E+03   -.580E+01 -.281E+02 0.981E+01
   0.216E+03 0.795E+02 0.325E+03   -.216E+03 -.671E+02 -.344E+03   -.248E+00 -.124E+02 0.182E+02
   -.178E+03 0.370E+02 -.296E+03   0.169E+03 -.621E+02 0.309E+03   0.842E+01 0.251E+02 -.136E+02
   -.247E+03 0.535E+02 -.283E+03   0.243E+03 -.763E+02 0.297E+03   0.336E+01 0.228E+02 -.133E+02
   0.144E+03 -.377E+03 -.158E+02   -.149E+03 0.397E+03 0.201E+02   0.475E+01 -.201E+02 -.435E+01
   0.146E+03 -.455E+03 0.187E+02   -.151E+03 0.480E+03 -.215E+02   0.512E+01 -.256E+02 0.283E+01
   0.739E+02 0.206E+03 -.472E+02   -.696E+02 -.214E+03 0.249E+02   -.435E+01 0.833E+01 0.224E+02
   -.886E+02 -.100E+02 -.214E+03   0.818E+02 0.621E+01 0.209E+03   0.688E+01 0.382E+01 0.499E+01
   0.453E+02 0.159E+03 0.282E+01   -.472E+02 -.150E+03 -.302E+02   0.190E+01 -.970E+01 0.276E+02
   0.345E+03 0.315E+03 0.799E+02   -.362E+03 -.328E+03 -.901E+02   0.178E+02 0.122E+02 0.103E+02
   -.311E+03 -.867E+02 -.320E+02   0.329E+03 0.102E+03 0.817E+01   -.179E+02 -.149E+02 0.239E+02
   -.343E+03 -.618E+02 -.384E+02   0.359E+03 0.727E+02 0.141E+02   -.160E+02 -.109E+02 0.244E+02
   0.947E+02 -.140E+03 -.566E+01   -.105E+03 0.131E+03 -.172E+02   0.106E+02 0.906E+01 0.229E+02
   0.311E+03 0.982E+02 0.252E+02   -.330E+03 -.114E+03 -.751E+00   0.194E+02 0.155E+02 -.246E+02
   -.344E+02 0.181E+03 0.146E+02   0.387E+02 -.187E+03 0.115E+02   -.433E+01 0.566E+01 -.262E+02
   0.175E+03 -.171E+03 0.191E+03   -.170E+03 0.185E+03 -.179E+03   -.431E+01 -.150E+02 -.114E+02
   0.310E+03 0.983E+00 0.369E+02   -.340E+03 -.305E+01 -.384E+02   0.300E+02 0.205E+01 0.150E+01
   -.253E+03 0.471E+03 -.875E+02   0.263E+03 -.496E+03 0.960E+02   -.106E+02 0.244E+02 -.859E+01
   -.156E+03 0.456E+03 -.382E+02   0.160E+03 -.479E+03 0.445E+02   -.438E+01 0.235E+02 -.631E+01
   -.202E+03 -.194E+03 0.712E+02   0.216E+03 0.197E+03 -.471E+02   -.145E+02 -.307E+01 -.242E+02
   -.153E+03 -.229E+03 0.634E+02   0.155E+03 0.241E+03 -.399E+02   -.196E+01 -.115E+02 -.235E+02
   -.534E+02 -.779E+02 0.820E+02   0.496E+02 0.642E+02 -.625E+02   0.380E+01 0.137E+02 -.196E+02
 -----------------------------------------------------------------------------------------------
   0.107E+02 0.499E+02 0.117E+02   0.924E-12 0.163E-11 -.178E-11   -.107E+02 -.498E+02 -.120E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.33938      3.91364      7.28802         0.066146      0.012531     -0.086844
     -1.21458      2.60918     12.20429         0.001595     -0.013116      0.002938
     -1.54183      2.69844      1.43891        -0.016020     -0.003813     -0.001701
      3.27580      7.78119      7.66719         0.016268     -0.001886     -0.001519
      3.19787      2.86565      5.85430         0.045566      0.057235     -0.032147
     -1.21943     10.48688     10.67904         0.009700     -0.023538      0.033647
      5.26877      9.18201      1.59405         0.006158      0.005698      0.004979
      8.43783      1.46996      3.03463        -0.038989     -0.004149     -0.017504
      8.75520      8.96835     12.57005         0.019998     -0.018438     -0.004807
     -3.72816     11.48670     12.47297        -0.005998     -0.008561     -0.005437
      5.68648      8.92476     12.37673         0.015285     -0.018149     -0.004239
      8.43058      9.20705      1.64251        -0.004342      0.012491      0.009631
      1.51226      2.68735      1.62425        -0.027950     -0.007849      0.026968
     -1.29165      5.16618      7.48284         0.005483     -0.006425     -0.003785
      9.91112      4.15509      3.19108        -0.014607     -0.001767      0.006648
      5.49663      1.32478      2.83358        -0.014625      0.054118     -0.042921
      1.78214      5.17885     10.80214        -0.006128     -0.004853     -0.004857
      8.68524      1.23702      6.08565         0.016851      0.009004     -0.016229
     -1.30366     10.51180      7.71730         0.010195     -0.012411      0.008643
      5.43995      6.72832      3.39486         0.006253     -0.016514     -0.011732
      1.83639     10.52699     10.79224         0.002449     -0.008445      0.011661
     -2.72454      7.83788     10.54998        -0.017853     -0.010153      0.013384
      8.73552      6.62064      6.35090        -0.003215     -0.020175      0.000256
     -1.27878      5.14496     10.70239         0.009143      0.003252      0.030243
      5.64058      1.21746      6.06705         0.053318      0.100047     -0.152375
      5.82079      6.81378      6.64559         0.004088      0.002739      0.010439
     -2.80147      7.75098      7.46580        -0.035744     -0.042632     -0.007423
      3.86653      3.98332      2.99484         0.015571     -0.045369     -0.027528
      3.28980      7.81940     10.83660         0.060713      0.006309      0.019264
     10.22510      4.01126      6.32671        -0.010102      0.015586      0.001002
      3.03752      0.06151      1.78244         0.056819      0.077740      0.015874
      1.80927      5.12105      7.54981         0.040108      0.015621      0.053188
      1.81606     10.36497      7.59972         0.018148      0.003335      0.029540
      1.82405      2.51038     12.25138        -0.010202     -0.018064      0.013878
      8.43635      6.65594      3.19444         0.005869     -0.040115      0.012189
      4.30449     11.76011     12.17373        -0.077352     -0.004954     -0.012469
     10.89413      0.24017      1.44678        -0.049849      0.040830      0.027150
     12.13023      1.13557      1.54833        -0.015363     -0.018576      0.003368
     -1.35327      8.87881     10.41328         0.005401      0.024126     -0.011676
      0.12507      5.34776     11.27960        -0.021335     -0.007940      0.013428
     -1.71718      6.75796      6.98322        -0.024001      0.017682     -0.020240
      2.52973      6.42355      7.07064         0.019592      0.022789     -0.021749
      6.99571      1.57771      6.65373        -0.038519     -0.016465     -0.000483
      5.28183     10.65557     11.96880         0.025890     -0.048696      0.002215
      6.76277      9.68994      1.75998         0.026194      0.022605      0.004920
     -5.10034     10.47432     12.53844         0.009830      0.005843      0.001324
      8.59507      3.04709      3.15648         0.012122      0.017875     -0.001015
      5.60616      5.63928      7.57295        -0.074308      0.066699      0.034244
      4.79249      2.91083      2.45992        -0.019752      0.028450     -0.021430
      2.42133      8.95277     11.32871         0.000232     -0.014509      0.003469
      0.36247     10.13719      7.27913        -0.019478     -0.013636     -0.004859
      9.26793      5.04612      6.95566         0.005385      0.000806      0.016215
      0.32098      2.30866     11.78015        -0.004568     -0.024539     -0.020073
      2.12637      1.20733      2.28523         0.012795     -0.034283      0.027768
      7.00357      6.39067      2.70416         0.006124     -0.007999     -0.012470
     11.22430      3.52454      2.30467        -0.002901     -0.000246     -0.008216
     -2.31371     10.99968     11.70500         0.007554     -0.009524      0.003943
     -1.81434      3.76702     11.23687         0.002518     -0.005990     -0.003692
     11.58730      4.06080      7.04723         0.016946      0.004857      0.023669
      4.80011      7.91245      7.16101         0.013041      0.030137     -0.035775
     -1.77728     11.60915      6.39902        -0.004261     -0.041614      0.000773
      4.73973      8.00835     11.16903        -0.067360     -0.020045     -0.015913
      4.78601      8.16313      2.73470         0.024828      0.017533      0.023353
      4.33082      0.07759      2.61233        -0.053612     -0.001541     -0.034063
     -4.00198      7.66548      6.52935         0.027851      0.021067      0.018799
      2.36548      3.72192     11.50248        -0.008394     -0.000143      0.003600
      2.50467      3.95534      2.34068        -0.065142     -0.005868     -0.023681
      3.04700     11.70152     11.35569         0.038642     -0.008442      0.027101
      8.81662      8.10472      2.98180         0.003775      0.015438      0.000957
      2.39921     11.56211      6.88326        -0.007489     -0.011329      0.003332
      2.62113      3.92517      6.97557         0.019187      0.016122      0.006458
     -4.08741      8.30303     11.40235         0.001593     -0.007491     -0.000976
      9.68178      0.87954      2.05585         0.052887     -0.046016     -0.020142
     -0.11581      2.90319      2.07489        -0.031396     -0.008363      0.039432
      0.26104     10.83932     11.24556        -0.020441     -0.009351     -0.002838
     -2.21117      6.21995     11.14836         0.009443     -0.011311      0.006026
      0.42213      5.03454      6.97903        -0.036490      0.018929     -0.031708
      2.54192      9.07487      7.05207        -0.006059      0.009927     -0.017558
      4.57990      2.31081      6.68805         0.079336      0.002580      0.001010
      7.28540      8.58650     12.01899        -0.007451     -0.006956     -0.013755
      4.28778     10.58518      1.90483         0.007567     -0.026303      0.025383
      2.59019      1.30401     11.82882        -0.000108     -0.007930     -0.016160
      9.41829      5.69702      2.52486        -0.006806      0.014724     -0.004679
      7.21821      7.36694      6.85752        -0.025419     -0.039068      0.019765
      7.08574      1.04661      2.29574         0.000611      0.032315     -0.008700
     -2.26136      9.15264      7.33484         0.008056      0.019790     -0.005615
      2.76248      6.48798     11.34091        -0.007269     -0.009450      0.001598
      4.44615      5.35783      2.92598         0.019848      0.097641     -0.021242
     11.85154      1.40621     11.99951         0.005664      0.006740      0.008624
     -4.51591     10.45792      1.90040        -0.022901     -0.048457      0.014477
      9.64209      2.61345      6.53159        -0.011470     -0.010903      0.015399
     -1.37822      3.03636     13.71242         0.023996     -0.008442      0.000397
     -1.39768     11.23785      9.23546        -0.003145      0.014472     -0.024236
     -1.17502      4.97840      9.19778         0.010396      0.010316     -0.003461
      3.15014      7.73023      9.26190         0.011893      0.005968     -0.014235
      5.55083      1.46948      4.59612         0.027822      0.002348      0.175531
      4.86578      8.77356      0.09743         0.017150     -0.003144      0.019612
      3.41171      0.35663      0.33891        -0.028360      0.013507      0.029163
     10.47378      4.31431      4.86052        -0.004559      0.003313      0.008316
      5.47150      6.59098      5.17863         0.013295     -0.028592      0.009425
     -3.20804      7.39497      8.88392         0.007739     -0.010138     -0.031952
      1.88991      5.03781      9.04799        -0.016252      0.026990     -0.038555
      3.63507      3.71626      4.55873         0.008530      0.004740      0.037172
     10.66394      0.08579     13.77585        -0.005345     -0.023040      0.010060
      8.82150      8.40466      0.19191        -0.008313     -0.014260     -0.003660
      8.64902      0.75750      4.45434        -0.023652     -0.000637      0.014781
      2.13567     10.45818      9.07030        -0.008197     -0.019289     -0.042417
      1.80426      2.78359     13.74096        -0.028842     -0.039169      0.007277
      8.44875      6.32973      4.69220        -0.007525     -0.011796     -0.023166
 -----------------------------------------------------------------------------------
    total drift:                                0.056235      0.136105     -0.276997


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.95267758 eV

  energy  without entropy=    -1003.95267758  energy(sigma->0) =    -1003.95267758
 
 d Force = 0.1025473E-03[ 0.989E-04, 0.106E-03]  d Energy = 0.1231858E-03-0.206E-04
 d Force = 0.7094146E-01[ 0.707E-01, 0.712E-01]  d Ewald  = 0.9731746E-01-0.264E-01


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


    POTLOK:  cpu time      2.2516: real time      2.2596


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


 stress matrix after NEB project (eV)
     -0.01213     -0.06869     -0.04175
     -0.06743      0.43425      0.01109
     -0.04032      0.00913     -0.72307
  FORCES: max atom, RMS     0.189922    0.048281
  FORCE total and by dimension    0.504065    0.175531
  Stress total and by dimension    0.851108    0.723068


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


    WAVPRE:  cpu time      0.0168: real time      0.0170
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      44160.54 KBytes
  max/ min on nodes  :       1647.80        973.88

    ORTHCH:  cpu time      0.1611: real time      0.1615
    POTLOK:  cpu time      2.2995: real time      2.3135
    EDDIAG:  cpu time      0.4957: real time      0.4978
     LOOP+:  cpu time     50.1525: real time     50.3007


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




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


    TRIAL :  cpu time      2.9679: real time      2.9749
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9747: real time      2.9825

 eigenvalue-minimisations  :  3370
 total energy-change (2. order) :-0.4634657E-04  (-0.1449364E-03)
 number of electron     770.9999952 magnetization       1.0000000
 augmentation part      164.1258871 magnetization       0.0571915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.61866550
  Ewald energy   TEWEN  =     -5871.28059244
  -Hartree energ DENC   =    -63805.46243143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.18954771
  PAW double counting   =     84662.17736458   -92096.75008667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.72202661
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95271776 eV

  energy without entropy =    -1003.95271776  energy(sigma->0) =    -1003.95271776


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




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


    TRIAL :  cpu time      2.2154: real time      2.2206
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2164: real time      2.2221

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.5729045E-05  (-0.5727708E-05)
 number of electron     770.9999952 magnetization       1.0000000
 augmentation part      164.1258871 magnetization       0.0571915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.61866550
  Ewald energy   TEWEN  =     -5871.28059244
  -Hartree energ DENC   =    -63805.46243143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.18954771
  PAW double counting   =     84662.17736458   -92096.75008667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.72203234
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95272349 eV

  energy without entropy =    -1003.95272349  energy(sigma->0) =    -1003.95272349


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




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


    TRIAL :  cpu time      1.7069: real time      1.7109
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7081: real time      1.7122

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3333116E-06  (-0.3359227E-06)
 number of electron     770.9999952 magnetization       1.0000000
 augmentation part      164.1258871 magnetization       0.0571915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.61866550
  Ewald energy   TEWEN  =     -5871.28059244
  -Hartree energ DENC   =    -63805.46243143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.18954771
  PAW double counting   =     84662.17736458   -92096.75008667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.72203267
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95272382 eV

  energy without entropy =    -1003.95272382  energy(sigma->0) =    -1003.95272382


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




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


    TRIAL :  cpu time      1.6328: real time      1.6366
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6337: real time      1.6379

 eigenvalue-minimisations  :  1410
 total energy-change (2. order) :-0.1416338E-06  (-0.1400630E-06)
 number of electron     770.9999952 magnetization       1.0000000
 augmentation part      164.1258871 magnetization       0.0571915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.61866550
  Ewald energy   TEWEN  =     -5871.28059244
  -Hartree energ DENC   =    -63805.46243143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.18954771
  PAW double counting   =     84662.17736458   -92096.75008667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.72203281
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95272396 eV

  energy without entropy =    -1003.95272396  energy(sigma->0) =    -1003.95272396


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




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


    TRIAL :  cpu time      1.5705: real time      1.5742
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1302: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time      1.7016: real time      1.7060

 eigenvalue-minimisations  :  1300
 total energy-change (2. order) :-0.8620555E-07  (-0.8714811E-07)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1250618 magnetization       0.0572597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.61866550
  Ewald energy   TEWEN  =     -5871.28059244
  -Hartree energ DENC   =    -63805.46243143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.18954771
  PAW double counting   =     84662.17736458   -92096.75008667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.72203290
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95272405 eV

  energy without entropy =    -1003.95272405  energy(sigma->0) =    -1003.95272405


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




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


    POTLOK:  cpu time      0.4508: real time      0.4518
    SETDIJ:  cpu time      1.8066: real time      1.8109
    TRIAL :  cpu time      1.7177: real time      1.7220
    CORREC:  cpu time      2.6519: real time      2.6582
    CHARGE:  cpu time      0.1303: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time      6.7581: real time      6.7748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3072845E-04  ( 0.1764321E-06)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1249743 magnetization       0.0572300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.61866550
  Ewald energy   TEWEN  =     -5871.28059244
  -Hartree energ DENC   =    -63805.20928050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.17165716
  PAW double counting   =     84662.95665931   -92097.54150261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.94514134
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95269332 eV

  energy without entropy =    -1003.95269332  energy(sigma->0) =    -1003.95269332


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4470: real time      0.4480
    SETDIJ:  cpu time      1.7732: real time      1.7774
    TRIAL :  cpu time      1.7409: real time      1.7453
    CORREC:  cpu time      2.6215: real time      2.6279
    EDDIAG:  cpu time      0.4968: real time      0.4980
    CHARGE:  cpu time      0.1469: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.2502: real time      7.2712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5137001E-05  ( 0.3350097E-06)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1259259 magnetization       0.0570544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.61866550
  Ewald energy   TEWEN  =     -5871.28059244
  -Hartree energ DENC   =    -63805.22151768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.17387594
  PAW double counting   =     84662.77706856   -92097.33635588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.96068406
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95269846 eV

  energy without entropy =    -1003.95269846  energy(sigma->0) =    -1003.95269846


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


  average scaling for gradient   0.8616


 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 -88.1802       2 -54.1692       3 -52.7436       4 -54.7603       5 -54.9679
       6 -50.7996       7 -51.9244       8 -52.1887       9 -50.2286      10-103.8965
      11-104.6995      12-103.9502      13-105.4078      14-106.1258      15-104.6849
      16-105.4342      17-106.3215      18-105.7575      19-105.0686      20-105.3958
      21-105.3935      22-104.1945      23-105.4651      24 -85.2880      25 -85.8056
      26 -85.1873      27 -84.4140      28 -85.4136      29 -85.4511      30 -84.8122
      31 -84.0882      32 -86.6236      33 -85.3851      34 -85.1671      35 -84.0453
      36 -86.0381      37 -86.1540      38-126.3439      39-122.9471      40-125.6068
      41-124.9553      42-127.2599      43-125.9561      44-125.5858      45-123.2485
      46-122.4518      47-123.6491      48-125.1938      49-125.4354      50-125.4269
      51-125.3781      52-125.0125      53-126.3169      54-124.6049      55-124.4575
      56-124.0275      57-122.6998      58-126.2907      59-125.1812      60-126.4424
      61-125.6421      62-125.2123      63-123.6689      64-124.5187      65-124.7405
      66-125.4396      67-125.3544      68-125.7500      69-124.1125      70-125.4308
      71-127.4381      72-122.4872      73-126.2413      74-124.1884      75-123.1459
      76-124.9493      77-126.3077      78-126.5382      79-127.6481      80-122.5869
      81-125.9884      82-124.7989      83-124.2781      84-125.2390      85-123.8316
      86-124.8069      87-125.6737      88-125.3423      89-126.8670      90-124.2704
      91-125.2009      92-125.6103      93-123.0908      94-125.5982      95-126.7786
      96-125.8206      97-123.5657      98-124.2355      99-124.8045     100-125.4070
     101-124.4563     102-126.4854     103-126.8551     104-127.2585     105-122.2228
     106-123.9638     107-125.4978     108-125.4050     109-124.5938
 
 
 
 E-fermi :  -0.7525     XC(G=0):  -6.7262     alpha+bet : -6.1781

 Fermi energy:        -0.7524827768

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9163      1.00000
      2    -140.7131      1.00000
      3    -140.1169      1.00000
      4    -138.6767      1.00000
      5    -138.1212      1.00000
      6    -137.8620      1.00000
      7    -136.7349      1.00000
      8    -136.1584      1.00000
      9    -115.5313      1.00000
     10    -107.1453      1.00000
     11    -106.9507      1.00000
     12    -106.5826      1.00000
     13    -106.2906      1.00000
     14    -106.2533      1.00000
     15    -106.2312      1.00000
     16    -106.2207      1.00000
     17    -106.2143      1.00000
     18    -105.8905      1.00000
     19    -105.5223      1.00000
     20    -105.5088      1.00000
     21    -105.0166      1.00000
     22    -104.7729      1.00000
     23    -104.7162      1.00000
     24     -95.1784      1.00000
     25     -95.1490      1.00000
     26     -95.1273      1.00000
     27     -94.9571      1.00000
     28     -94.9285      1.00000
     29     -94.9154      1.00000
     30     -94.3525      1.00000
     31     -94.3372      1.00000
     32     -94.3118      1.00000
     33     -92.9503      1.00000
     34     -92.8880      1.00000
     35     -92.8319      1.00000
     36     -92.4084      1.00000
     37     -92.3054      1.00000
     38     -92.2953      1.00000
     39     -92.1571      1.00000
     40     -92.0408      1.00000
     41     -92.0357      1.00000
     42     -90.9576      1.00000
     43     -90.9507      1.00000
     44     -90.9405      1.00000
     45     -90.3839      1.00000
     46     -90.3731      1.00000
     47     -90.3654      1.00000
     48     -71.5713      1.00000
     49     -71.3771      1.00000
     50     -71.3600      1.00000
     51     -66.9019      1.00000
     52     -66.8697      1.00000
     53     -66.8512      1.00000
     54     -66.7128      1.00000
     55     -66.6709      1.00000
     56     -66.6519      1.00000
     57     -66.3420      1.00000
     58     -66.3121      1.00000
     59     -66.2787      1.00000
     60     -66.0480      1.00000
     61     -66.0380      1.00000
     62     -66.0075      1.00000
     63     -65.9972      1.00000
     64     -65.9850      1.00000
     65     -65.9849      1.00000
     66     -65.9832      1.00000
     67     -65.9735      1.00000
     68     -65.9692      1.00000
     69     -65.9660      1.00000
     70     -65.9553      1.00000
     71     -65.9293      1.00000
     72     -65.9241      1.00000
     73     -65.9070      1.00000
     74     -65.8846      1.00000
     75     -65.6578      1.00000
     76     -65.6334      1.00000
     77     -65.5656      1.00000
     78     -65.3055      1.00000
     79     -65.2571      1.00000
     80     -65.2561      1.00000
     81     -65.2318      1.00000
     82     -65.2232      1.00000
     83     -65.1874      1.00000
     84     -64.7910      1.00000
     85     -64.7521      1.00000
     86     -64.6924      1.00000
     87     -64.5355      1.00000
     88     -64.5062      1.00000
     89     -64.4898      1.00000
     90     -64.4632      1.00000
     91     -64.4520      1.00000
     92     -64.3939      1.00000
     93     -25.9314      1.00000
     94     -25.9167      1.00000
     95     -25.4358      1.00000
     96     -25.0812      1.00000
     97     -24.9479      1.00000
     98     -24.8182      1.00000
     99     -24.7658      1.00000
    100     -24.7602      1.00000
    101     -24.6430      1.00000
    102     -24.5196      1.00000
    103     -24.0669      1.00000
    104     -24.0168      1.00000
    105     -23.8064      1.00000
    106     -23.6887      1.00000
    107     -23.6171      1.00000
    108     -23.4749      1.00000
    109     -23.4528      1.00000
    110     -23.4048      1.00000
    111     -23.1842      1.00000
    112     -23.1108      1.00000
    113     -23.0688      1.00000
    114     -23.0502      1.00000
    115     -22.9679      1.00000
    116     -22.9383      1.00000
    117     -22.8000      1.00000
    118     -22.7842      1.00000
    119     -22.6262      1.00000
    120     -22.5576      1.00000
    121     -22.5192      1.00000
    122     -22.5129      1.00000
    123     -22.4217      1.00000
    124     -22.2964      1.00000
    125     -22.2836      1.00000
    126     -22.1630      1.00000
    127     -22.1108      1.00000
    128     -22.1019      1.00000
    129     -22.0621      1.00000
    130     -22.0530      1.00000
    131     -21.9663      1.00000
    132     -21.9491      1.00000
    133     -21.9011      1.00000
    134     -21.8764      1.00000
    135     -21.7424      1.00000
    136     -21.7152      1.00000
    137     -21.7101      1.00000
    138     -21.6214      1.00000
    139     -21.4888      1.00000
    140     -21.4561      1.00000
    141     -21.3514      1.00000
    142     -21.1561      1.00000
    143     -21.1256      1.00000
    144     -21.0896      1.00000
    145     -21.0399      1.00000
    146     -21.0102      1.00000
    147     -20.9270      1.00000
    148     -20.9050      1.00000
    149     -20.8334      1.00000
    150     -20.8159      1.00000
    151     -20.5350      1.00000
    152     -20.3517      1.00000
    153     -20.3325      1.00000
    154     -20.1061      1.00000
    155     -19.8720      1.00000
    156     -19.8492      1.00000
    157     -19.7531      1.00000
    158     -19.4733      1.00000
    159     -19.2639      1.00000
    160     -19.0910      1.00000
    161     -18.9363      1.00000
    162     -18.6943      1.00000
    163     -18.5686      1.00000
    164     -18.4111      1.00000
    165     -14.4914      1.00000
    166     -14.4362      1.00000
    167     -13.6061      1.00000
    168     -13.2732      1.00000
    169     -12.8366      1.00000
    170     -12.5087      1.00000
    171     -12.4002      1.00000
    172     -12.2727      1.00000
    173     -12.0292      1.00000
    174     -11.9193      1.00000
    175     -11.6020      1.00000
    176     -11.5584      1.00000
    177     -11.4321      1.00000
    178     -11.1883      1.00000
    179     -11.1377      1.00000
    180     -11.0575      1.00000
    181     -10.8072      1.00000
    182     -10.5883      1.00000
    183     -10.5191      1.00000
    184     -10.4666      1.00000
    185     -10.4429      1.00000
    186     -10.2561      1.00000
    187     -10.2364      1.00000
    188     -10.1191      1.00000
    189      -9.9504      1.00000
    190      -9.8655      1.00000
    191      -9.7739      1.00000
    192      -9.7423      1.00000
    193      -9.6675      1.00000
    194      -9.6280      1.00000
    195      -9.5334      1.00000
    196      -9.4731      1.00000
    197      -9.3885      1.00000
    198      -9.3444      1.00000
    199      -9.2322      1.00000
    200      -9.1477      1.00000
    201      -9.0619      1.00000
    202      -8.9652      1.00000
    203      -8.9173      1.00000
    204      -8.8552      1.00000
    205      -8.7828      1.00000
    206      -8.7407      1.00000
    207      -8.7071      1.00000
    208      -8.6661      1.00000
    209      -8.4982      1.00000
    210      -8.4808      1.00000
    211      -8.4166      1.00000
    212      -8.3271      1.00000
    213      -8.3091      1.00000
    214      -8.2789      1.00000
    215      -8.1948      1.00000
    216      -8.0963      1.00000
    217      -8.0430      1.00000
    218      -8.0086      1.00000
    219      -7.9417      1.00000
    220      -7.9014      1.00000
    221      -7.8791      1.00000
    222      -7.8046      1.00000
    223      -7.7095      1.00000
    224      -7.6411      1.00000
    225      -7.6285      1.00000
    226      -7.5560      1.00000
    227      -7.4869      1.00000
    228      -7.4509      1.00000
    229      -7.3377      1.00000
    230      -7.2842      1.00000
    231      -7.2614      1.00000
    232      -7.2167      1.00000
    233      -7.2009      1.00000
    234      -7.1354      1.00000
    235      -7.0556      1.00000
    236      -7.0195      1.00000
    237      -6.9624      1.00000
    238      -6.9513      1.00000
    239      -6.8385      1.00000
    240      -6.7781      1.00000
    241      -6.7263      1.00000
    242      -6.6679      1.00000
    243      -6.6128      1.00000
    244      -6.5535      1.00000
    245      -6.5123      1.00000
    246      -6.4703      1.00000
    247      -6.4381      1.00000
    248      -6.4159      1.00000
    249      -6.3656      1.00000
    250      -6.3105      1.00000
    251      -6.2926      1.00000
    252      -6.2340      1.00000
    253      -6.2209      1.00000
    254      -6.1856      1.00000
    255      -6.1353      1.00000
    256      -6.1168      1.00000
    257      -6.0850      1.00000
    258      -6.0802      1.00000
    259      -6.0310      1.00000
    260      -5.9716      1.00000
    261      -5.9381      1.00000
    262      -5.8806      1.00000
    263      -5.8651      1.00000
    264      -5.8383      1.00000
    265      -5.7785      1.00000
    266      -5.7445      1.00000
    267      -5.7161      1.00000
    268      -5.6812      1.00000
    269      -5.6536      1.00000
    270      -5.6430      1.00000
    271      -5.6220      1.00000
    272      -5.5876      1.00000
    273      -5.5420      1.00000
    274      -5.5252      1.00000
    275      -5.5099      1.00000
    276      -5.4884      1.00000
    277      -5.4824      1.00000
    278      -5.4617      1.00000
    279      -5.4079      1.00000
    280      -5.3806      1.00000
    281      -5.3528      1.00000
    282      -5.3348      1.00000
    283      -5.3161      1.00000
    284      -5.2858      1.00000
    285      -5.2618      1.00000
    286      -5.2335      1.00000
    287      -5.2009      1.00000
    288      -5.1807      1.00000
    289      -5.1428      1.00000
    290      -5.1183      1.00000
    291      -5.0915      1.00000
    292      -5.0478      1.00000
    293      -5.0032      1.00000
    294      -4.9745      1.00000
    295      -4.9578      1.00000
    296      -4.9248      1.00000
    297      -4.9108      1.00000
    298      -4.8886      1.00000
    299      -4.8713      1.00000
    300      -4.8403      1.00000
    301      -4.8170      1.00000
    302      -4.7871      1.00000
    303      -4.7558      1.00000
    304      -4.7308      1.00000
    305      -4.6966      1.00000
    306      -4.6592      1.00000
    307      -4.6007      1.00000
    308      -4.5782      1.00000
    309      -4.5612      1.00000
    310      -4.4910      1.00000
    311      -4.4852      1.00000
    312      -4.4374      1.00000
    313      -4.3861      1.00000
    314      -4.3807      1.00000
    315      -4.3440      1.00000
    316      -4.3278      1.00000
    317      -4.2866      1.00000
    318      -4.2690      1.00000
    319      -4.2389      1.00000
    320      -4.2320      1.00000
    321      -4.1908      1.00000
    322      -4.1508      1.00000
    323      -4.1423      1.00000
    324      -4.1370      1.00000
    325      -4.1019      1.00000
    326      -4.0987      1.00000
    327      -4.0902      1.00000
    328      -4.0528      1.00000
    329      -4.0072      1.00000
    330      -3.9799      1.00000
    331      -3.9580      1.00000
    332      -3.8817      1.00000
    333      -3.8462      1.00000
    334      -3.8110      1.00000
    335      -3.7867      1.00000
    336      -3.7591      1.00000
    337      -3.7385      1.00000
    338      -3.7252      1.00000
    339      -3.6778      1.00000
    340      -3.6627      1.00000
    341      -3.6549      1.00000
    342      -3.6152      1.00000
    343      -3.5796      1.00000
    344      -3.5249      1.00000
    345      -3.4903      1.00000
    346      -3.4531      1.00000
    347      -3.4253      1.00000
    348      -3.3731      1.00000
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    350      -3.3023      1.00000
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    354      -3.0865      1.00000
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    356      -2.9865      1.00000
    357      -2.9513      1.00000
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    360      -2.8800      1.00000
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    365      -2.7210      1.00000
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    375      -2.0345      1.00000
    376      -1.9358      1.00000
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    382      -1.4811      1.00000
    383      -1.4350      1.00000
    384      -1.4076      1.00000
    385      -1.2115      1.00000
    386      -1.0684      1.00000
    387       3.1053      0.00000
    388       3.4668      0.00000
    389       3.9539      0.00000
    390       4.1416      0.00000
    391       4.3291      0.00000
    392       4.4211      0.00000
    393       4.6356      0.00000
    394       4.7309      0.00000
    395       4.8895      0.00000
    396       4.9132      0.00000
    397       5.1257      0.00000
    398       5.2043      0.00000
    399       5.3156      0.00000
    400       5.3727      0.00000
    401       5.4622      0.00000
    402       5.5170      0.00000
    403       5.5915      0.00000
    404       5.6698      0.00000
    405       5.7442      0.00000
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    410       6.0479      0.00000
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    420       6.5491      0.00000
    421       6.5725      0.00000
    422       6.5899      0.00000
    423       6.6431      0.00000
    424       6.6747      0.00000
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    426       6.7315      0.00000
    427       6.8104      0.00000
    428       6.8755      0.00000
    429       6.9115      0.00000
    430       6.9270      0.00000
    431       6.9532      0.00000
    432       6.9865      0.00000
    433       7.0388      0.00000
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    436       7.1244      0.00000
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    448       7.5487      0.00000
    449       7.5847      0.00000
    450       7.6121      0.00000
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    452       7.6563      0.00000
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    454       7.7132      0.00000
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    477       8.3632      0.00000
    478       8.3929      0.00000
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    480       8.4435      0.00000
    481       8.4578      0.00000
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    520       9.7726      0.00000
 Fermi energy:        -0.7524827768

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8215      1.00000
      2    -140.7131      1.00000
      3    -140.1169      1.00000
      4    -138.6767      1.00000
      5    -138.1212      1.00000
      6    -137.8620      1.00000
      7    -136.7349      1.00000
      8    -136.1584      1.00000
      9    -115.5276      1.00000
     10    -107.1453      1.00000
     11    -106.9507      1.00000
     12    -106.5825      1.00000
     13    -106.2906      1.00000
     14    -106.2534      1.00000
     15    -106.2312      1.00000
     16    -106.2207      1.00000
     17    -106.2143      1.00000
     18    -105.8905      1.00000
     19    -105.5223      1.00000
     20    -105.5088      1.00000
     21    -105.0166      1.00000
     22    -104.7729      1.00000
     23    -104.7162      1.00000
     24     -95.0441      1.00000
     25     -95.0260      1.00000
     26     -94.9589      1.00000
     27     -94.9570      1.00000
     28     -94.9284      1.00000
     29     -94.9153      1.00000
     30     -94.3525      1.00000
     31     -94.3372      1.00000
     32     -94.3118      1.00000
     33     -92.9503      1.00000
     34     -92.8879      1.00000
     35     -92.8319      1.00000
     36     -92.4084      1.00000
     37     -92.3054      1.00000
     38     -92.2953      1.00000
     39     -92.1571      1.00000
     40     -92.0408      1.00000
     41     -92.0357      1.00000
     42     -90.9577      1.00000
     43     -90.9507      1.00000
     44     -90.9405      1.00000
     45     -90.3839      1.00000
     46     -90.3731      1.00000
     47     -90.3654      1.00000
     48     -71.5672      1.00000
     49     -71.3767      1.00000
     50     -71.3531      1.00000
     51     -66.9019      1.00000
     52     -66.8696      1.00000
     53     -66.8511      1.00000
     54     -66.7128      1.00000
     55     -66.6709      1.00000
     56     -66.6519      1.00000
     57     -66.3419      1.00000
     58     -66.3120      1.00000
     59     -66.2786      1.00000
     60     -66.0480      1.00000
     61     -66.0380      1.00000
     62     -66.0075      1.00000
     63     -65.9972      1.00000
     64     -65.9850      1.00000
     65     -65.9849      1.00000
     66     -65.9833      1.00000
     67     -65.9735      1.00000
     68     -65.9692      1.00000
     69     -65.9660      1.00000
     70     -65.9553      1.00000
     71     -65.9293      1.00000
     72     -65.9241      1.00000
     73     -65.9070      1.00000
     74     -65.8846      1.00000
     75     -65.6578      1.00000
     76     -65.6334      1.00000
     77     -65.5656      1.00000
     78     -65.3055      1.00000
     79     -65.2571      1.00000
     80     -65.2561      1.00000
     81     -65.2318      1.00000
     82     -65.2232      1.00000
     83     -65.1874      1.00000
     84     -64.7910      1.00000
     85     -64.7521      1.00000
     86     -64.6924      1.00000
     87     -64.5355      1.00000
     88     -64.5062      1.00000
     89     -64.4897      1.00000
     90     -64.4632      1.00000
     91     -64.4520      1.00000
     92     -64.3938      1.00000
     93     -25.9171      1.00000
     94     -25.8965      1.00000
     95     -25.3823      1.00000
     96     -25.0772      1.00000
     97     -24.9479      1.00000
     98     -24.7659      1.00000
     99     -24.7621      1.00000
    100     -24.7579      1.00000
    101     -24.6420      1.00000
    102     -24.5194      1.00000
    103     -24.0210      1.00000
    104     -24.0165      1.00000
    105     -23.8061      1.00000
    106     -23.6880      1.00000
    107     -23.5898      1.00000
    108     -23.4727      1.00000
    109     -23.4510      1.00000
    110     -23.3551      1.00000
    111     -23.1841      1.00000
    112     -23.1099      1.00000
    113     -23.0664      1.00000
    114     -23.0498      1.00000
    115     -22.9679      1.00000
    116     -22.8504      1.00000
    117     -22.7998      1.00000
    118     -22.7840      1.00000
    119     -22.6256      1.00000
    120     -22.5533      1.00000
    121     -22.5187      1.00000
    122     -22.5107      1.00000
    123     -22.4216      1.00000
    124     -22.2964      1.00000
    125     -22.2835      1.00000
    126     -22.1628      1.00000
    127     -22.1067      1.00000
    128     -22.0991      1.00000
    129     -22.0620      1.00000
    130     -22.0528      1.00000
    131     -21.9666      1.00000
    132     -21.9491      1.00000
    133     -21.8992      1.00000
    134     -21.8761      1.00000
    135     -21.7414      1.00000
    136     -21.7152      1.00000
    137     -21.7101      1.00000
    138     -21.6213      1.00000
    139     -21.4888      1.00000
    140     -21.4561      1.00000
    141     -21.3514      1.00000
    142     -21.1561      1.00000
    143     -21.1240      1.00000
    144     -21.0894      1.00000
    145     -21.0396      1.00000
    146     -21.0101      1.00000
    147     -20.9268      1.00000
    148     -20.9045      1.00000
    149     -20.8332      1.00000
    150     -20.8158      1.00000
    151     -20.5349      1.00000
    152     -20.3516      1.00000
    153     -20.3325      1.00000
    154     -20.1057      1.00000
    155     -19.8719      1.00000
    156     -19.8492      1.00000
    157     -19.7530      1.00000
    158     -19.4733      1.00000
    159     -19.2639      1.00000
    160     -19.0909      1.00000
    161     -18.9363      1.00000
    162     -18.6943      1.00000
    163     -18.5686      1.00000
    164     -18.4111      1.00000
    165     -14.4671      1.00000
    166     -14.3770      1.00000
    167     -13.5583      1.00000
    168     -13.2731      1.00000
    169     -12.7866      1.00000
    170     -12.4873      1.00000
    171     -12.3658      1.00000
    172     -12.2702      1.00000
    173     -12.0281      1.00000
    174     -11.9165      1.00000
    175     -11.5991      1.00000
    176     -11.5271      1.00000
    177     -11.4299      1.00000
    178     -11.1747      1.00000
    179     -11.1364      1.00000
    180     -11.0553      1.00000
    181     -10.7866      1.00000
    182     -10.5715      1.00000
    183     -10.5140      1.00000
    184     -10.4513      1.00000
    185     -10.4378      1.00000
    186     -10.2478      1.00000
    187     -10.2121      1.00000
    188     -10.0939      1.00000
    189      -9.9463      1.00000
    190      -9.8452      1.00000
    191      -9.7716      1.00000
    192      -9.7286      1.00000
    193      -9.6636      1.00000
    194      -9.6228      1.00000
    195      -9.5230      1.00000
    196      -9.4691      1.00000
    197      -9.3825      1.00000
    198      -9.3273      1.00000
    199      -9.2062      1.00000
    200      -9.1253      1.00000
    201      -9.0562      1.00000
    202      -8.9620      1.00000
    203      -8.9171      1.00000
    204      -8.8539      1.00000
    205      -8.7818      1.00000
    206      -8.7364      1.00000
    207      -8.6960      1.00000
    208      -8.6629      1.00000
    209      -8.4904      1.00000
    210      -8.4557      1.00000
    211      -8.3766      1.00000
    212      -8.3094      1.00000
    213      -8.2942      1.00000
    214      -8.2754      1.00000
    215      -8.1860      1.00000
    216      -8.0767      1.00000
    217      -8.0406      1.00000
    218      -8.0069      1.00000
    219      -7.9393      1.00000
    220      -7.9010      1.00000
    221      -7.8765      1.00000
    222      -7.8004      1.00000
    223      -7.7060      1.00000
    224      -7.6322      1.00000
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    226      -7.5281      1.00000
    227      -7.4794      1.00000
    228      -7.4288      1.00000
    229      -7.3337      1.00000
    230      -7.2703      1.00000
    231      -7.2476      1.00000
    232      -7.2021      1.00000
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    235      -7.0503      1.00000
    236      -7.0170      1.00000
    237      -6.9542      1.00000
    238      -6.9096      1.00000
    239      -6.8337      1.00000
    240      -6.7423      1.00000
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    245      -6.5033      1.00000
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    250      -6.3082      1.00000
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    253      -6.2152      1.00000
    254      -6.1627      1.00000
    255      -6.1342      1.00000
    256      -6.1035      1.00000
    257      -6.0832      1.00000
    258      -6.0753      1.00000
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    260      -5.9706      1.00000
    261      -5.9345      1.00000
    262      -5.8772      1.00000
    263      -5.8598      1.00000
    264      -5.8364      1.00000
    265      -5.7740      1.00000
    266      -5.7410      1.00000
    267      -5.7069      1.00000
    268      -5.6751      1.00000
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    270      -5.6403      1.00000
    271      -5.6213      1.00000
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    289      -5.1377      1.00000
    290      -5.1153      1.00000
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    300      -4.8393      1.00000
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    330      -3.9782      1.00000
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    497       8.9965      0.00000
    498       9.0389      0.00000
    499       9.0663      0.00000
    500       9.0937      0.00000
    501       9.1006      0.00000
    502       9.1680      0.00000
    503       9.2152      0.00000
    504       9.2545      0.00000
    505       9.2587      0.00000
    506       9.3025      0.00000
    507       9.3485      0.00000
    508       9.3647      0.00000
    509       9.4153      0.00000
    510       9.4464      0.00000
    511       9.4644      0.00000
    512       9.5012      0.00000
    513       9.5703      0.00000
    514       9.5948      0.00000
    515       9.6312      0.00000
    516       9.6558      0.00000
    517       9.6894      0.00000
    518       9.7027      0.00000
    519       9.7665      0.00000
    520       9.8111      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.896  16.359 -16.499   0.149  -0.019  -0.022   0.131  -0.017
 16.359   3.732  -6.555  -0.021   0.003   0.002  -0.019   0.004
-16.499  -6.555  15.568   0.029  -0.010  -0.014   0.013  -0.003
  0.149  -0.021   0.029 -74.284  -0.011  -0.009 -64.737  -0.005
 -0.019   0.003  -0.010  -0.011 -74.291  -0.003  -0.005 -64.764
 -0.022   0.002  -0.014  -0.009  -0.003 -74.271  -0.002  -0.001
  0.131  -0.019   0.013 -64.737  -0.005  -0.002 -56.472  -0.000
 -0.017   0.004  -0.003  -0.005 -64.764  -0.001  -0.000 -56.511
 -0.019   0.003  -0.006  -0.002  -0.001 -64.746   0.003   0.000
  0.081  -0.015  -0.002   7.828  -0.049  -0.056   4.347  -0.053
 -0.017   0.003   0.019  -0.049   8.010  -0.015  -0.053   4.549
 -0.012   0.007   0.015  -0.056  -0.015   8.013  -0.062  -0.017
 -0.003   0.027  -0.017  -0.020  -0.004   0.118  -0.018  -0.004
 -0.007   0.023  -0.015  -0.019   0.117  -0.004  -0.017   0.102
 -0.015  -0.026   0.019  -0.070  -0.014   0.008  -0.061  -0.011
 -0.002   0.007  -0.002  -0.004  -0.010  -0.011  -0.004  -0.008
 -0.004  -0.044   0.036  -0.120   0.004  -0.003  -0.105   0.004
  0.061  -0.011  -0.106   0.007  -0.002  -0.087   0.009  -0.001
  0.055  -0.010  -0.090   0.009  -0.087  -0.002   0.010  -0.078
 -0.046   0.011   0.107   0.048   0.014  -0.004   0.044   0.014
  0.018  -0.002  -0.033  -0.002   0.008   0.011  -0.001   0.008
 -0.091   0.020   0.168   0.084   0.001   0.009   0.075   0.000
 -0.104  -0.042   0.045  -0.002   0.006   0.048   0.001   0.006
 -0.091  -0.035   0.037  -0.005   0.049   0.006  -0.002   0.039
  0.095   0.042  -0.048  -0.022  -0.018   0.005  -0.018  -0.016
 -0.030  -0.013   0.013   0.006  -0.012  -0.014   0.006  -0.011
  0.166   0.066  -0.075  -0.040  -0.005  -0.018  -0.032  -0.005
 -0.003   0.001   0.008  -0.037  -0.003   0.012  -0.026  -0.002
 -0.005  -0.001   0.012   0.008   0.012   0.011   0.006   0.008
 -0.002   0.000   0.007  -0.032   0.010  -0.006  -0.022   0.006
  0.003   0.001  -0.006  -0.014  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.002  -0.006   0.003  -0.009  -0.004   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.001  -0.012  -0.015
  0.006   0.001  -0.014  -0.026  -0.003  -0.028  -0.018  -0.002
  0.004   0.001  -0.007   0.052   0.007  -0.001   0.058   0.007
  0.009   0.006  -0.001  -0.013  -0.010  -0.007  -0.014  -0.015
  0.004   0.001  -0.005   0.048   0.000   0.009   0.052  -0.006
 -0.005  -0.004   0.000   0.021   0.023   0.006   0.023   0.029
 -0.002  -0.002  -0.001   0.009  -0.001   0.012   0.010  -0.003
 -0.007  -0.005  -0.000   0.025   0.019   0.004   0.027   0.026
 -0.012  -0.008  -0.001   0.039   0.007   0.025   0.042   0.006
 pseudopotential strength for first ion, spin component:           2
-79.896  16.358 -16.498   0.149  -0.019  -0.020   0.131  -0.017
 16.358   3.732  -6.554  -0.021   0.003   0.001  -0.018   0.004
-16.498  -6.554  15.574   0.029  -0.010  -0.012   0.012  -0.003
  0.149  -0.021   0.029 -74.281  -0.010  -0.010 -64.736  -0.003
 -0.019   0.003  -0.010  -0.010 -74.290  -0.003  -0.003 -64.764
 -0.020   0.001  -0.012  -0.010  -0.003 -74.266  -0.003  -0.001
  0.131  -0.018   0.012 -64.736  -0.003  -0.003 -56.471   0.001
 -0.017   0.004  -0.003  -0.003 -64.764  -0.001   0.001 -56.510
 -0.018   0.002  -0.004  -0.003  -0.001 -64.742   0.002   0.000
  0.080  -0.015  -0.004   7.831  -0.048  -0.060   4.350  -0.052
 -0.016   0.003   0.019  -0.048   8.011  -0.017  -0.052   4.550
 -0.009   0.007   0.014  -0.060  -0.017   8.013  -0.065  -0.019
 -0.005   0.029  -0.021  -0.017  -0.003   0.118  -0.016  -0.003
 -0.005   0.023  -0.015  -0.019   0.116  -0.003  -0.017   0.101
 -0.017  -0.025   0.019  -0.070  -0.014   0.007  -0.061  -0.011
 -0.002   0.008  -0.004  -0.003  -0.009  -0.011  -0.003  -0.007
 -0.003  -0.044   0.034  -0.119   0.004  -0.003  -0.104   0.004
  0.064  -0.012  -0.107   0.004  -0.003  -0.088   0.006  -0.002
  0.053  -0.010  -0.091   0.009  -0.087  -0.003   0.010  -0.078
 -0.045   0.011   0.108   0.048   0.014  -0.003   0.043   0.014
  0.020  -0.003  -0.034  -0.003   0.007   0.011  -0.002   0.007
 -0.091   0.020   0.167   0.082   0.001   0.009   0.074  -0.000
 -0.109  -0.043   0.045   0.002   0.006   0.048   0.005   0.007
 -0.089  -0.035   0.037  -0.005   0.048   0.006  -0.002   0.039
  0.094   0.042  -0.048  -0.022  -0.017   0.003  -0.017  -0.016
 -0.032  -0.014   0.013   0.006  -0.010  -0.014   0.007  -0.009
  0.165   0.065  -0.074  -0.038  -0.004  -0.018  -0.030  -0.005
 -0.003   0.001   0.009  -0.034  -0.002   0.013  -0.024  -0.001
 -0.005  -0.001   0.012   0.008   0.013   0.012   0.006   0.009
 -0.002   0.001   0.007  -0.032   0.010  -0.007  -0.022   0.006
  0.002   0.001  -0.006  -0.014  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.003  -0.007   0.003  -0.009  -0.005   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.002  -0.011  -0.014
  0.006   0.001  -0.015  -0.026  -0.003  -0.029  -0.019  -0.002
  0.004   0.001  -0.008   0.044   0.005  -0.004   0.051   0.004
  0.009   0.006  -0.001  -0.014  -0.010  -0.011  -0.015  -0.015
  0.004   0.001  -0.006   0.048  -0.000   0.010   0.052  -0.006
 -0.004  -0.003  -0.000   0.021   0.024   0.007   0.023   0.030
 -0.002  -0.002  -0.001   0.010   0.000   0.013   0.011  -0.002
 -0.007  -0.005  -0.001   0.022   0.018   0.003   0.025   0.026
 -0.012  -0.009  -0.000   0.038   0.007   0.030   0.041   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.001   0.004   0.002   0.000   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.001   1.008   0.003  -0.306   0.114   0.078   0.327  -0.124  -0.086  -0.008   0.003   0.002  -0.231  -0.189   0.233  -0.066
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.306  -0.001   4.215   0.433   0.514  -2.393  -0.465  -0.552   0.057   0.010   0.012  -0.121  -0.079  -0.003  -0.067
  0.000   0.114   0.000   0.433   2.343   0.148  -0.465  -0.384  -0.159   0.010   0.011   0.003  -0.034   0.041   0.038   0.026
  0.000   0.078   0.001   0.514   0.148   2.453  -0.551  -0.159  -0.503   0.012   0.003   0.014   0.072  -0.028  -0.011   0.039
 -0.003   0.327   0.001  -2.393  -0.465  -0.551   2.587   0.499   0.591  -0.061  -0.011  -0.014   0.131   0.086   0.004   0.073
 -0.000  -0.124  -0.000  -0.465  -0.384  -0.159   0.499   0.432   0.172  -0.011  -0.011  -0.004   0.037  -0.045  -0.041  -0.028
 -0.000  -0.086  -0.001  -0.552  -0.159  -0.503   0.591   0.172   0.561  -0.014  -0.004  -0.014  -0.079   0.031   0.012  -0.043
 -0.000  -0.008  -0.000   0.057   0.010   0.012  -0.061  -0.011  -0.014   0.001   0.000   0.000  -0.004  -0.003  -0.001  -0.002
  0.000   0.003   0.000   0.010   0.011   0.003  -0.011  -0.011  -0.004   0.000   0.000   0.000  -0.001   0.002   0.001   0.001
  0.000   0.002   0.000   0.012   0.003   0.014  -0.014  -0.004  -0.014   0.000   0.000   0.000   0.003  -0.001  -0.001   0.001
 -0.001  -0.231   0.001  -0.121  -0.034   0.072   0.131   0.037  -0.079  -0.004  -0.001   0.003   1.981  -0.034   0.045  -0.012
 -0.001  -0.189   0.001  -0.079   0.041  -0.028   0.086  -0.045   0.031  -0.003   0.002  -0.001  -0.034   1.996   0.040  -0.005
  0.001   0.233  -0.001  -0.003   0.038  -0.011   0.004  -0.041   0.012  -0.001   0.001  -0.001   0.045   0.040   1.967   0.014
 -0.000  -0.066   0.000  -0.067   0.026   0.039   0.073  -0.028  -0.043  -0.002   0.001   0.001  -0.012  -0.005   0.014   2.002
  0.002   0.366  -0.002  -0.045   0.019   0.045   0.051  -0.021  -0.049  -0.003   0.001   0.002   0.064   0.056  -0.074   0.015
 -0.001   0.061   0.000   0.031   0.017  -0.002  -0.034  -0.018   0.002   0.001   0.000  -0.000  -0.016   0.008  -0.010   0.001
 -0.001   0.050   0.000   0.021   0.002   0.017  -0.023  -0.002  -0.018   0.001  -0.000   0.000   0.008  -0.019  -0.011  -0.002
  0.001  -0.063  -0.000   0.043   0.001  -0.004  -0.048  -0.002   0.004   0.001   0.000  -0.000  -0.010  -0.011  -0.006  -0.003
 -0.000   0.019   0.000   0.021   0.012   0.011  -0.023  -0.013  -0.012   0.001   0.000   0.000   0.001  -0.002  -0.003  -0.012
  0.001  -0.103  -0.001   0.086   0.001   0.001  -0.095  -0.001  -0.002   0.002   0.000   0.000  -0.016  -0.014   0.018  -0.002
 -0.000   0.008   0.000   0.004   0.002   0.000  -0.005  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.001   0.000
 -0.000   0.007   0.000   0.003   0.001   0.002  -0.003  -0.000  -0.003   0.000   0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.009  -0.000   0.006   0.000  -0.001  -0.007  -0.000   0.001   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
 -0.000   0.003   0.000   0.003   0.002   0.002  -0.003  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.014  -0.000   0.012   0.000   0.000  -0.013  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002  -0.000
  0.000  -0.028  -0.000   0.097   0.012  -0.001  -0.093  -0.012  -0.005   0.002   0.000   0.000  -0.011  -0.005   0.006  -0.002
  0.001  -0.007  -0.000  -0.034  -0.023  -0.023   0.035   0.019   0.020  -0.001  -0.000  -0.000  -0.005  -0.003   0.002  -0.004
  0.000  -0.020  -0.000   0.083  -0.004   0.018  -0.080  -0.001  -0.017   0.002  -0.000   0.000  -0.003  -0.006   0.001  -0.000
 -0.000   0.001   0.000   0.049   0.030   0.015  -0.049  -0.025  -0.015   0.001   0.001   0.000   0.000   0.003  -0.005   0.003
 -0.000  -0.002   0.000   0.018  -0.003   0.013  -0.017   0.001  -0.011   0.000  -0.000   0.000   0.002   0.001  -0.004  -0.005
 -0.001  -0.004  -0.000   0.054   0.033   0.008  -0.053  -0.027  -0.010   0.001   0.001   0.000  -0.000   0.004  -0.000  -0.007
 -0.001  -0.002   0.000   0.079   0.015   0.051  -0.078  -0.016  -0.043   0.002   0.000   0.001   0.006  -0.000   0.002  -0.002
  0.000  -0.001  -0.000   0.009   0.001  -0.002  -0.006  -0.001  -0.001   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003  -0.003  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.000  -0.001  -0.000   0.008  -0.002   0.002  -0.005  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001   0.002   0.000
 -0.000   0.000   0.000   0.004   0.004   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.000
 -0.000  -0.000  -0.000   0.002  -0.001   0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000  -0.001
 -0.000   0.000   0.000   0.007   0.001   0.006  -0.005  -0.001  -0.002   0.000   0.000   0.000  -0.002  -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   0.008  -0.000   0.010   0.002   0.002  -0.011  -0.002  -0.003   0.000   0.000   0.000   0.008   0.000  -0.001   0.004
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.010  -0.000   0.015   0.003   0.002  -0.016  -0.003  -0.002   0.000   0.000   0.000   0.009   0.000  -0.001   0.004
 -0.000   0.002  -0.000   0.003   0.000  -0.000  -0.003  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
  0.000   0.002  -0.000   0.002  -0.000  -0.001  -0.002  -0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.000  -0.011   0.000  -0.016  -0.003  -0.002   0.017   0.003   0.003  -0.000  -0.000  -0.000  -0.010  -0.000   0.001  -0.004
  0.000  -0.002   0.000  -0.003  -0.000  -0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.002
 -0.000  -0.003   0.000  -0.002  -0.000   0.000   0.003   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   0.008  -0.000   0.009   0.001   0.001  -0.010  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.001   0.002
 -0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.004  -0.000   0.004   0.001   0.000  -0.004  -0.002  -0.000   0.000   0.000   0.000   0.002   0.000  -0.000   0.001
  0.000   0.003  -0.000   0.003   0.001   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000   0.001   0.001  -0.001   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  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2574: real time      0.2581
    STRESS:  cpu time      2.8443: real time      2.8511
    FORCOR:  cpu time      0.4865: real time      0.4876
    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  1005.61867  1005.61867  1005.61867
  Ewald    1452.97137 -1470.86903 -5853.72754  -970.81264   645.95899 -1812.47462
  Hartree 24248.72301 21602.25125 17954.57858  -978.60997   525.25329 -1842.93131
  E(xc)   -4578.86437 -4578.88308 -4577.54697    -0.13492     0.16722    -0.31898
  Local  -41105.21006-35516.89955-27507.72387  1955.53092 -1164.86891  3658.87516
  n-local   451.89491   437.75320   420.62954     2.98826    -2.35470     2.16270
  augment  3757.07555  3750.07405  3759.29235    -1.89459    -1.72648    -1.30896
  Kinetic 14767.96360 14771.41675 14798.38098    -7.17475    -2.39471    -4.01445
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.17267     0.46225    -0.49827    -0.10768     0.03471    -0.01045
  in kB       0.12154     0.32537    -0.35072    -0.07580     0.02443    -0.00736
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2276.25
      direct lattice vectors                 reciprocal lattice vectors
    13.952572374  0.119519175  0.150709304     0.071320308  0.041820806 -0.000664492
    -6.869417707 11.713345247 -0.101503517    -0.000730821  0.084946644  0.000292493
     0.156329815 -0.046378748 13.860042040    -0.000780865  0.000167359  0.072159221

  length of vectors
    13.953898165 13.579457260 13.861001239     0.082680153  0.084950292  0.072163640


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.455E+03 0.111E+03 -.964E+03   0.457E+03 -.101E+03 0.963E+03   -.151E+01 -.106E+02 0.697E+00
   0.244E+03 -.489E+02 0.285E+03   -.242E+03 0.536E+02 -.279E+03   -.217E+01 -.473E+01 -.645E+01
   -.152E+02 -.284E+03 -.244E+03   0.163E+02 0.293E+03 0.252E+03   -.108E+01 -.889E+01 -.741E+01
   -.981E+02 -.207E+03 0.192E+03   0.101E+03 0.211E+03 -.191E+03   -.308E+01 -.456E+01 -.109E+01
   0.882E+03 0.605E+03 0.597E+02   -.888E+03 -.613E+03 -.662E+02   0.651E+01 0.741E+01 0.645E+01
   -.536E+02 -.263E+03 -.289E+03   0.511E+02 0.263E+03 0.290E+03   0.249E+01 -.130E+00 -.884E+00
   0.353E+03 0.894E+02 -.211E+03   -.343E+03 -.972E+02 0.208E+03   -.965E+01 0.781E+01 0.269E+01
   -.159E+02 0.303E+03 0.321E+03   0.676E+01 -.296E+03 -.314E+03   0.910E+01 -.655E+01 -.784E+01
   -.230E+02 0.358E+03 0.246E+03   0.236E+02 -.358E+03 -.243E+03   -.563E+00 -.665E+00 -.223E+01
   -.198E+03 -.150E+03 0.140E+03   0.198E+03 0.142E+03 -.142E+03   0.357E+00 0.782E+01 0.137E+01
   0.438E+02 0.274E+03 0.231E+03   -.339E+02 -.277E+03 -.226E+03   -.988E+01 0.371E+01 -.427E+01
   -.267E+03 0.431E+02 -.284E+03   0.265E+03 -.476E+02 0.277E+03   0.168E+01 0.458E+01 0.711E+01
   0.163E+01 -.272E+03 -.147E+03   -.558E+01 0.269E+03 0.151E+03   0.391E+01 0.271E+01 -.347E+01
   -.432E+02 0.266E+03 0.237E+03   0.377E+02 -.262E+03 -.235E+03   0.547E+01 -.435E+01 -.162E+01
   -.224E+03 -.239E+03 0.200E+03   0.222E+03 0.235E+03 -.203E+03   0.224E+01 0.449E+01 0.314E+01
   -.354E+02 0.263E+03 0.369E+03   0.389E+02 -.268E+03 -.370E+03   -.353E+01 0.452E+01 0.766E-01
   -.181E+03 0.271E+02 -.224E+03   0.180E+03 -.288E+02 0.229E+03   0.987E+00 0.163E+01 -.455E+01
   -.339E+03 0.119E+03 -.229E+03   0.340E+03 -.122E+03 0.221E+03   -.152E+01 0.269E+01 0.805E+01
   0.232E+03 -.187E+02 0.212E+03   -.233E+03 0.206E+02 -.203E+03   0.919E+00 -.193E+01 -.911E+01
   0.254E+03 -.101E+03 0.953E+02   -.253E+03 0.105E+03 -.102E+03   -.169E+01 -.435E+01 0.696E+01
   -.287E+02 -.289E+03 -.236E+03   0.175E+02 0.288E+03 0.237E+03   0.112E+02 0.837E+00 -.107E+01
   0.158E+03 0.194E+03 -.178E+03   -.161E+03 -.186E+03 0.181E+03   0.318E+01 -.765E+01 -.258E+01
   -.313E+02 -.270E+03 -.233E+03   0.345E+02 0.272E+03 0.227E+03   -.321E+01 -.216E+01 0.548E+01
   0.116E+03 0.232E+02 -.730E+02   -.116E+03 -.179E+02 0.723E+02   0.438E+00 -.549E+01 0.736E+00
   0.511E+02 0.149E+03 -.311E+02   -.482E+02 -.155E+03 0.284E+02   -.302E+01 0.589E+01 0.271E+01
   -.663E+02 -.188E+03 -.564E+02   0.695E+02 0.184E+03 0.568E+02   -.332E+01 0.466E+01 -.450E+00
   0.645E+02 -.733E+02 0.110E+03   -.653E+02 0.736E+02 -.108E+03   0.891E+00 -.327E+00 -.199E+01
   0.719E+02 -.115E+03 0.135E+03   -.713E+02 0.116E+03 -.140E+03   -.603E+00 -.125E+01 0.563E+01
   -.630E+02 0.595E+02 -.118E+03   0.647E+02 -.577E+02 0.123E+03   -.178E+01 -.180E+01 -.588E+01
   -.112E+03 0.924E+02 -.109E+03   0.111E+03 -.913E+02 0.106E+03   0.386E+00 -.113E+01 0.244E+01
   -.669E+02 0.102E+03 -.103E+03   0.668E+02 -.103E+03 0.101E+03   0.121E+00 0.120E+01 0.204E+01
   0.954E+02 0.725E+02 0.801E+02   -.100E+03 -.724E+02 -.768E+02   0.527E+01 -.413E-02 -.343E+01
   -.108E+03 -.469E+02 0.901E+02   0.105E+03 0.507E+02 -.882E+02   0.340E+01 -.400E+01 -.201E+01
   -.121E+03 -.380E+02 0.819E+02   0.126E+03 0.358E+02 -.811E+02   -.535E+01 0.226E+01 -.855E+00
   -.113E+03 -.533E+02 0.947E+02   0.114E+03 0.546E+02 -.951E+02   -.631E+00 -.136E+01 0.453E+00
   0.753E+02 -.687E+02 0.111E+03   -.749E+02 0.629E+02 -.116E+03   -.451E+00 0.609E+01 0.483E+01
   0.965E+02 0.691E+02 -.541E+02   -.952E+02 -.698E+02 0.585E+02   -.142E+01 0.763E+00 -.453E+01
   -.963E+02 0.216E+03 -.164E+03   0.131E+03 -.219E+03 0.168E+03   -.351E+02 0.276E+01 -.397E+01
   -.188E+03 0.221E+03 -.847E+02   0.203E+03 -.237E+03 0.791E+02   -.155E+02 0.164E+02 0.567E+01
   0.802E+02 -.157E+03 -.296E+03   -.622E+02 0.167E+03 0.320E+03   -.181E+02 -.983E+01 -.248E+02
   -.123E+03 -.149E+03 0.338E+03   0.148E+03 0.145E+03 -.359E+03   -.250E+02 0.389E+01 0.214E+02
   0.187E+03 0.482E+02 0.324E+03   -.183E+03 -.384E+02 -.352E+03   -.467E+01 -.976E+01 0.279E+02
   -.542E+02 -.419E+02 -.278E+03   0.774E+02 0.566E+02 0.302E+03   -.233E+02 -.148E+02 -.245E+02
   -.965E+02 -.110E+03 0.274E+03   0.126E+03 0.920E+02 -.286E+03   -.300E+02 0.182E+02 0.119E+02
   -.886E+02 -.230E+03 -.231E+03   0.101E+03 0.248E+03 0.237E+03   -.124E+02 -.179E+02 -.562E+01
   0.185E+03 -.202E+03 0.119E+03   -.203E+03 0.218E+03 -.117E+03   0.177E+02 -.163E+02 -.219E+01
   0.170E+03 -.221E+03 0.153E+03   -.185E+03 0.241E+03 -.152E+03   0.149E+02 -.202E+02 -.121E+01
   -.174E+03 -.227E+03 -.401E+03   0.172E+03 0.214E+03 0.436E+03   0.192E+01 0.132E+02 -.351E+02
   -.793E+02 -.156E+03 0.356E+03   0.100E+03 0.144E+03 -.378E+03   -.209E+02 0.126E+02 0.220E+02
   0.892E+02 0.106E+03 -.330E+03   -.110E+03 -.917E+02 0.353E+03   0.213E+02 -.148E+02 -.232E+02
   -.636E+02 0.151E+03 0.259E+03   0.382E+02 -.164E+03 -.276E+03   0.255E+02 0.129E+02 0.165E+02
   0.408E+02 0.131E+03 -.355E+03   -.610E+02 -.122E+03 0.381E+03   0.202E+02 -.861E+01 -.260E+02
   -.166E+03 0.159E+03 0.313E+03   0.161E+03 -.172E+03 -.337E+03   0.506E+01 0.137E+02 0.233E+02
   0.993E+02 0.139E+03 -.315E+03   -.117E+03 -.128E+03 0.339E+03   0.181E+02 -.108E+02 -.236E+02
   -.505E+02 0.147E+03 0.320E+03   0.305E+02 -.161E+03 -.345E+03   0.201E+02 0.133E+02 0.245E+02
   -.101E+02 -.253E+03 -.277E+02   -.634E+00 0.263E+03 0.328E+02   0.108E+02 -.932E+01 -.518E+01
   -.864E+02 -.165E+03 -.171E+03   0.841E+02 0.169E+03 0.183E+03   0.229E+01 -.447E+01 -.118E+02
   0.400E+03 -.727E+02 0.184E+03   -.430E+03 0.606E+02 -.191E+03   0.301E+02 0.122E+02 0.714E+01
   -.112E+03 0.366E+03 -.213E+02   0.135E+03 -.383E+03 0.342E+02   -.232E+02 0.171E+02 -.129E+02
   -.337E+03 -.389E+03 0.556E+02   0.345E+03 0.423E+03 -.540E+02   -.842E+01 -.340E+02 -.167E+01
   0.307E+03 0.162E+03 0.174E+03   -.331E+03 -.193E+03 -.176E+03   0.243E+02 0.314E+02 0.243E+01
   -.178E+03 0.234E+03 0.108E+03   0.216E+03 -.240E+03 -.112E+03   -.378E+02 0.563E+01 0.381E+01
   0.424E+03 -.211E+02 -.193E+03   -.445E+03 0.201E+02 0.207E+03   0.204E+02 0.103E+01 -.143E+02
   -.591E+02 0.421E+03 -.757E+02   0.795E+02 -.440E+03 0.971E+02   -.206E+02 0.190E+02 -.214E+02
   0.179E+01 -.358E+03 0.122E+03   -.201E+02 0.374E+03 -.146E+03   0.184E+02 -.161E+02 0.239E+02
   -.363E+03 0.682E+02 -.288E+02   0.389E+03 -.535E+02 0.166E+02   -.265E+02 -.148E+02 0.122E+02
   0.139E+03 -.396E+03 0.401E+02   -.169E+03 0.413E+03 -.516E+02   0.302E+02 -.169E+02 0.115E+02
   0.721E+02 -.333E+03 0.784E+02   -.984E+02 0.347E+03 -.985E+02   0.264E+02 -.138E+02 0.202E+02
   -.299E+03 -.104E+03 -.214E+03   0.316E+03 0.136E+03 0.224E+03   -.173E+02 -.319E+02 -.967E+01
   -.386E+03 0.345E+02 -.334E+02   0.413E+03 -.154E+02 0.228E+02   -.270E+02 -.191E+02 0.107E+02
   0.306E+03 0.102E+03 -.141E+03   -.294E+03 -.115E+03 0.149E+03   -.123E+02 0.134E+02 -.826E+01
   0.556E+02 0.209E+03 0.110E+03   -.541E+02 -.214E+03 -.119E+03   -.145E+01 0.475E+01 0.837E+01
   0.262E+02 0.171E+03 0.151E+03   -.450E+02 -.160E+03 -.149E+03   0.189E+02 -.109E+02 -.193E+01
   -.796E+02 -.237E+03 -.416E+03   0.891E+02 0.245E+03 0.438E+03   -.954E+01 -.840E+01 -.224E+02
   -.839E+02 -.281E+03 -.406E+03   0.864E+02 0.294E+03 0.425E+03   -.253E+01 -.125E+02 -.195E+02
   0.169E+03 0.138E+03 -.318E+03   -.195E+03 -.120E+03 0.341E+03   0.264E+02 -.175E+02 -.227E+02
   0.239E+02 0.125E+03 0.328E+03   -.480E+02 -.129E+03 -.353E+03   0.241E+02 0.399E+01 0.252E+02
   0.153E+02 -.204E+03 0.393E+03   -.123E+02 0.200E+03 -.424E+03   -.310E+01 0.454E+01 0.310E+02
   0.144E+03 0.392E+03 -.244E+03   -.151E+03 -.391E+03 0.269E+03   0.630E+01 -.124E+01 -.257E+02
   0.614E+02 0.323E+03 0.365E+03   -.651E+02 -.337E+03 -.383E+03   0.363E+01 0.138E+02 0.178E+02
   0.279E+03 0.434E+01 -.289E+03   -.287E+03 -.282E+02 0.314E+03   0.792E+01 0.240E+02 -.253E+02
   -.128E+03 -.110E+03 0.333E+03   0.148E+03 0.878E+02 -.356E+03   -.200E+02 0.226E+02 0.235E+02
   -.195E+03 -.173E+03 0.372E+03   0.218E+03 0.165E+03 -.401E+03   -.230E+02 0.771E+01 0.299E+02
   -.100E+02 -.416E+03 -.244E+03   0.341E+02 0.444E+03 0.257E+03   -.242E+02 -.278E+02 -.132E+02
   0.698E+02 0.294E+03 0.482E+03   -.752E+02 -.308E+03 -.506E+03   0.548E+01 0.141E+02 0.244E+02
   0.210E+03 -.956E+01 0.269E+03   -.208E+03 0.341E+02 -.281E+03   -.211E+01 -.246E+02 0.113E+02
   -.163E+03 0.263E+02 -.374E+03   0.162E+03 -.485E+02 0.399E+03   0.116E+01 0.223E+02 -.251E+02
   0.201E+03 -.705E+02 0.277E+03   -.196E+03 0.985E+02 -.287E+03   -.579E+01 -.281E+02 0.981E+01
   0.216E+03 0.795E+02 0.325E+03   -.216E+03 -.671E+02 -.344E+03   -.252E+00 -.124E+02 0.182E+02
   -.178E+03 0.370E+02 -.296E+03   0.169E+03 -.620E+02 0.309E+03   0.843E+01 0.251E+02 -.136E+02
   -.247E+03 0.535E+02 -.283E+03   0.243E+03 -.763E+02 0.297E+03   0.336E+01 0.228E+02 -.134E+02
   0.144E+03 -.377E+03 -.158E+02   -.149E+03 0.397E+03 0.201E+02   0.475E+01 -.201E+02 -.435E+01
   0.146E+03 -.455E+03 0.187E+02   -.151E+03 0.480E+03 -.215E+02   0.512E+01 -.256E+02 0.283E+01
   0.739E+02 0.206E+03 -.472E+02   -.696E+02 -.214E+03 0.249E+02   -.435E+01 0.834E+01 0.224E+02
   -.886E+02 -.999E+01 -.214E+03   0.817E+02 0.620E+01 0.209E+03   0.688E+01 0.382E+01 0.499E+01
   0.453E+02 0.159E+03 0.287E+01   -.472E+02 -.150E+03 -.303E+02   0.189E+01 -.969E+01 0.276E+02
   0.345E+03 0.315E+03 0.799E+02   -.362E+03 -.328E+03 -.902E+02   0.178E+02 0.121E+02 0.103E+02
   -.311E+03 -.867E+02 -.320E+02   0.329E+03 0.102E+03 0.819E+01   -.178E+02 -.149E+02 0.239E+02
   -.343E+03 -.618E+02 -.384E+02   0.359E+03 0.727E+02 0.141E+02   -.160E+02 -.109E+02 0.244E+02
   0.947E+02 -.140E+03 -.568E+01   -.105E+03 0.131E+03 -.172E+02   0.106E+02 0.906E+01 0.229E+02
   0.311E+03 0.982E+02 0.252E+02   -.330E+03 -.114E+03 -.764E+00   0.194E+02 0.155E+02 -.246E+02
   -.344E+02 0.181E+03 0.145E+02   0.387E+02 -.187E+03 0.116E+02   -.432E+01 0.566E+01 -.262E+02
   0.175E+03 -.171E+03 0.191E+03   -.170E+03 0.185E+03 -.179E+03   -.431E+01 -.150E+02 -.114E+02
   0.310E+03 0.988E+00 0.369E+02   -.340E+03 -.306E+01 -.383E+02   0.300E+02 0.206E+01 0.150E+01
   -.253E+03 0.471E+03 -.875E+02   0.263E+03 -.496E+03 0.960E+02   -.106E+02 0.244E+02 -.860E+01
   -.156E+03 0.456E+03 -.381E+02   0.160E+03 -.479E+03 0.444E+02   -.438E+01 0.235E+02 -.632E+01
   -.202E+03 -.194E+03 0.712E+02   0.216E+03 0.197E+03 -.471E+02   -.145E+02 -.307E+01 -.242E+02
   -.153E+03 -.229E+03 0.634E+02   0.155E+03 0.241E+03 -.399E+02   -.196E+01 -.115E+02 -.235E+02
   -.534E+02 -.779E+02 0.820E+02   0.496E+02 0.642E+02 -.625E+02   0.380E+01 0.137E+02 -.196E+02
 -----------------------------------------------------------------------------------------------
   0.107E+02 0.499E+02 0.117E+02   -.576E-12 0.838E-12 0.945E-12   -.107E+02 -.498E+02 -.120E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.33934      3.91364      7.28800         0.062370      0.005985     -0.078601
     -1.21458      2.60918     12.20423        -0.000794     -0.014097      0.001974
     -1.54181      2.69845      1.43891        -0.017567     -0.004093     -0.002352
      3.27580      7.78123      7.66718         0.015514     -0.003268     -0.005476
      3.19786      2.86559      5.85430         0.046206      0.058776     -0.035866
     -1.21943     10.48691     10.67897         0.009683     -0.024066      0.033487
      5.26875      9.18204      1.59400         0.006464      0.003701      0.007728
      8.43779      1.46997      3.03459        -0.037929     -0.002284     -0.017225
      8.75513      8.96837     12.56995         0.022299     -0.017740     -0.003455
     -3.72812     11.48672     12.47292        -0.008420     -0.009468     -0.006568
      5.68643      8.92477     12.37664         0.017136     -0.020341     -0.005494
      8.43058      9.20709      1.64248        -0.006113      0.011963      0.009590
      1.51227      2.68733      1.62422        -0.028199     -0.005472      0.027433
     -1.29166      5.16619      7.48282         0.004302     -0.007342     -0.005326
      9.91108      4.15511      3.19103        -0.015679     -0.001879      0.006927
      5.49661      1.32475      2.83358        -0.015596      0.055772     -0.041977
      1.78213      5.17886     10.80210        -0.006720     -0.006590     -0.007397
      8.68518      1.23702      6.08560         0.019126      0.009993     -0.016164
     -1.30366     10.51181      7.71724         0.011274     -0.012623      0.012616
      5.43995      6.72835      3.39485         0.006091     -0.016297     -0.012624
      1.83639     10.52700     10.79218         0.003476     -0.006151      0.012214
     -2.72451      7.83788     10.54991        -0.019113     -0.009771      0.014563
      8.73548      6.62068      6.35085        -0.002732     -0.020586      0.000164
     -1.27877      5.14496     10.70236         0.007507      0.002156      0.027504
      5.64053      1.21759      6.06687         0.051791      0.083242     -0.132847
      5.82078      6.81381      6.64554         0.003100     -0.000066      0.012744
     -2.80150      7.75096      7.46577        -0.030259     -0.038202     -0.007827
      3.86654      3.98326      2.99480         0.014752     -0.039452     -0.024753
      3.28989      7.81943     10.83652         0.046076      0.003592      0.020656
     10.22505      4.01128      6.32664        -0.010967      0.014917      0.002908
      3.03759      0.06155      1.78242         0.046920      0.071060      0.017800
      1.80931      5.12101      7.54983         0.034595      0.020021      0.044181
      1.81608     10.36498      7.59967         0.016413      0.004559      0.027341
      1.82403      2.51038     12.25133        -0.009208     -0.017758      0.011827
      8.43631      6.65594      3.19442         0.008777     -0.034932      0.010127
      4.30439     11.76018     12.17362        -0.064560     -0.010772     -0.009393
     10.89402      0.24024      1.44674        -0.042219      0.033933      0.028649
     12.13020      1.13561      1.54830        -0.021068     -0.019203      0.003463
     -1.35327      8.87879     10.41322         0.006905      0.028556     -0.010860
      0.12506      5.34776     11.27954        -0.020864     -0.008705      0.014595
     -1.71714      6.75793      6.98318        -0.032030      0.025530     -0.019499
      2.52970      6.42354      7.07059         0.024733      0.027357     -0.017657
      6.99574      1.57773      6.65371        -0.051603     -0.014702     -0.008079
      5.28185     10.65556     11.96872         0.015978     -0.041113      0.001764
      6.76275      9.68997      1.75995         0.025512      0.022485      0.004929
     -5.10034     10.47430     12.53838         0.012841      0.009980      0.000893
      8.59504      3.04712      3.15645         0.009738      0.013153     -0.002239
      5.60616      5.63927      7.57290        -0.073944      0.071034      0.032731
      4.79241      2.91093      2.45992        -0.002250      0.001971     -0.027019
      2.42128      8.95283     11.32866         0.010269     -0.024727      0.000532
      0.36245     10.13721      7.27908        -0.009636     -0.013755     -0.003870
      9.26790      5.04613      6.95560         0.002002      0.005479      0.016061
      0.32097      2.30865     11.78010        -0.003557     -0.023904     -0.020699
      2.12633      1.20738      2.28521         0.021959     -0.042223      0.027111
      7.00356      6.39070      2.70414         0.004500     -0.009627     -0.012411
     11.22426      3.52457      2.30463        -0.004648     -0.000583     -0.008214
     -2.31370     10.99968     11.70493         0.006738     -0.007933      0.006303
     -1.81435      3.76700     11.23682         0.002646     -0.003840     -0.004440
     11.58724      4.06082      7.04716         0.015988      0.005147      0.023622
      4.80008      7.91246      7.16097         0.017585      0.030009     -0.036130
     -1.77730     11.60904      6.39905         0.003199     -0.007277     -0.018434
      4.73966      8.00836     11.16895        -0.054963     -0.020136     -0.014395
      4.78600      8.16315      2.73467         0.025651      0.017469      0.023060
      4.33078      0.07759      2.61230        -0.044992      0.001883     -0.029435
     -4.00196      7.66547      6.52932         0.024370      0.021545      0.016772
      2.36546      3.72191     11.50242        -0.008884     -0.000549      0.003199
      2.50472      3.95537      2.34069        -0.073847     -0.012293     -0.030256
      3.04705     11.70155     11.35566         0.022913     -0.009355      0.017861
      8.81660      8.10479      2.98175         0.001964      0.005854      0.005062
      2.39921     11.56214      6.88320        -0.006801     -0.013672      0.004342
      2.62107      3.92522      6.97555         0.029046      0.001649     -0.001034
     -4.08741      8.30303     11.40230         0.002895     -0.008149     -0.002894
      9.68177      0.87955      2.05581         0.040657     -0.039995     -0.015076
     -0.11581      2.90319      2.07487        -0.029022     -0.008073      0.039689
      0.26104     10.83933     11.24550        -0.019944     -0.007737     -0.001346
     -2.21117      6.21995     11.14831         0.010075     -0.012895      0.006693
      0.42212      5.03454      6.97899        -0.030088      0.018236     -0.028167
      2.54192      9.07488      7.05203        -0.004542      0.011928     -0.016816
      4.57984      2.31081      6.68801         0.082290      0.000952     -0.000379
      7.28541      8.58653     12.01893        -0.019601     -0.009281     -0.017024
      4.28780     10.58516      1.90481         0.001499     -0.012318      0.021726
      2.59016      1.30401     11.82877         0.000482     -0.007326     -0.016138
      9.41826      5.69705      2.52482        -0.007154      0.012942     -0.003943
      7.21819      7.36697      6.85746        -0.026226     -0.037882      0.020361
      7.08573      1.04662      2.29572        -0.005745      0.031343     -0.009195
     -2.26131      9.15270      7.33480        -0.000413      0.004302     -0.006025
      2.76243      6.48793     11.34086         0.001710      0.004633     -0.002087
      4.44612      5.35781      2.92596         0.023903      0.098657     -0.019664
     11.85147      1.40620     11.99944         0.005884      0.011376      0.008661
     -4.51592     10.45786      1.90039        -0.008286     -0.025640      0.013985
      9.64206      2.61348      6.53154        -0.014379     -0.014688      0.013682
     -1.37824      3.03635     13.71235         0.023662     -0.007809      0.000407
     -1.39766     11.23786      9.23541        -0.003018      0.015233     -0.022628
     -1.17503      4.97839      9.19769         0.009755      0.010598      0.009114
      3.15012      7.73024      9.26181         0.014479      0.006551     -0.002095
      5.55080      1.46947      4.59615         0.025728      0.007007      0.150670
      4.86578      8.77360      0.09743         0.015570     -0.006733      0.011917
      3.41169      0.35663      0.33889        -0.025195      0.016421      0.034161
     10.47374      4.31433      4.86050        -0.005739      0.004154      0.001532
      5.47147      6.59101      5.17858         0.015122     -0.028137      0.014133
     -3.20803      7.39498      8.88389         0.006150     -0.010731     -0.035776
      1.88990      5.03781      9.04786        -0.013874      0.025879     -0.015555
      3.63506      3.71631      4.55861         0.005999     -0.007757      0.057303
     10.66389      0.08580     13.77577        -0.009621     -0.020774      0.009308
      8.82149      8.40470      0.19190        -0.008682     -0.015024     -0.008195
      8.64899      0.75751      4.45432        -0.026019     -0.000328      0.008095
      2.13566     10.45820      9.07025        -0.005163     -0.018731     -0.042150
      1.80424      2.78359     13.74088        -0.028208     -0.039316      0.008492
      8.44873      6.32976      4.69215        -0.008184     -0.012813     -0.019491
 -----------------------------------------------------------------------------------
    total drift:                                0.071238      0.121162     -0.260763


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.95269846 eV

  energy  without entropy=    -1003.95269846  energy(sigma->0) =    -1003.95269846
 
 d Force = 0.4208117E-04[ 0.186E-04, 0.655E-04]  d Energy = 0.2088095E-04 0.212E-04
 d Force = 0.4675903E-01[ 0.467E-01, 0.469E-01]  d Ewald  = 0.6422517E-01-0.175E-01


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


    POTLOK:  cpu time      2.2499: real time      2.2553


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


 stress matrix after NEB project (eV)
      0.17267     -0.10894     -0.01045
     -0.10768      0.46225      0.03667
     -0.00903      0.03471     -0.49827
  FORCES: max atom, RMS     0.165106    0.045014
  FORCE total and by dimension    0.469956    0.150670
  Stress total and by dimension    0.719702    0.498272


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


    WAVPRE:  cpu time      0.0168: real time      0.0170
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      44160.62 KBytes
  max/ min on nodes  :       1647.80        973.88

    ORTHCH:  cpu time      0.1739: real time      0.1743
    POTLOK:  cpu time      2.2562: real time      2.2615
    EDDIAG:  cpu time      0.4831: real time      0.4842
     LOOP+:  cpu time     34.9020: real time     34.9940


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.7862: real time      2.7928
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7932: real time      2.7998

 eigenvalue-minimisations  :  3370
 total energy-change (2. order) :-0.5319313E-04  (-0.3495515E-04)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1259259 magnetization       0.0570544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62065662
  Ewald energy   TEWEN  =     -5871.30109701
  -Hartree energ DENC   =    -63805.57974071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20069349
  PAW double counting   =     84661.85961421   -92096.39224975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.63746496
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95274651 eV

  energy without entropy =    -1003.95274651  energy(sigma->0) =    -1003.95274651


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




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


    TRIAL :  cpu time      1.7540: real time      1.7581
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7549: real time      1.7594

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.1004271E-05  (-0.1004760E-05)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1259259 magnetization       0.0570544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62065662
  Ewald energy   TEWEN  =     -5871.30109701
  -Hartree energ DENC   =    -63805.57974071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20069349
  PAW double counting   =     84661.85961421   -92096.39224975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.63746597
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95274752 eV

  energy without entropy =    -1003.95274752  energy(sigma->0) =    -1003.95274752


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




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


    TRIAL :  cpu time      1.4791: real time      1.4826
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.4803: real time      1.4840

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.2370361E-06  (-0.2353038E-06)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1259259 magnetization       0.0570544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62065662
  Ewald energy   TEWEN  =     -5871.30109701
  -Hartree energ DENC   =    -63805.57974071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20069349
  PAW double counting   =     84661.85961421   -92096.39224975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.63746621
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95274776 eV

  energy without entropy =    -1003.95274776  energy(sigma->0) =    -1003.95274776


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




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


    TRIAL :  cpu time      1.4723: real time      1.4758
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.4733: real time      1.4771

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.9969517E-07  (-0.1012115E-06)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1259259 magnetization       0.0570544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62065662
  Ewald energy   TEWEN  =     -5871.30109701
  -Hartree energ DENC   =    -63805.57974071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20069349
  PAW double counting   =     84661.85961421   -92096.39224975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.63746631
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95274786 eV

  energy without entropy =    -1003.95274786  energy(sigma->0) =    -1003.95274786


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




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


    TRIAL :  cpu time      1.4639: real time      1.4674
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1298: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time      1.5948: real time      1.5989

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.6043410E-07  (-0.5951082E-07)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1244770 magnetization       0.0571875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62065662
  Ewald energy   TEWEN  =     -5871.30109701
  -Hartree energ DENC   =    -63805.57974071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20069349
  PAW double counting   =     84661.85961421   -92096.39224975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.63746637
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95274792 eV

  energy without entropy =    -1003.95274792  energy(sigma->0) =    -1003.95274792


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4592: real time      0.4603
    SETDIJ:  cpu time      1.8101: real time      1.8144
    TRIAL :  cpu time      1.7701: real time      1.7745
    CORREC:  cpu time      3.0612: real time      3.0686
    CHARGE:  cpu time      0.1307: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time      7.2321: real time      7.2501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5962691E-04  (-0.2259395E-05)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1241432 magnetization       0.0571890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62065662
  Ewald energy   TEWEN  =     -5871.30109701
  -Hartree energ DENC   =    -63805.07731619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.15960893
  PAW double counting   =     84663.91852264   -92098.53153408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.01837080
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95268829 eV

  energy without entropy =    -1003.95268829  energy(sigma->0) =    -1003.95268829


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




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


    POTLOK:  cpu time      0.4482: real time      0.4493
    SETDIJ:  cpu time      1.7892: real time      1.7934
    TRIAL :  cpu time      1.7287: real time      1.7330
    CORREC:  cpu time      2.6212: real time      2.6274
    CHARGE:  cpu time      0.1499: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      6.7387: real time      6.7550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2854111E-05  ( 0.2839568E-04)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1247106 magnetization       0.0571977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62065662
  Ewald energy   TEWEN  =     -5871.30109701
  -Hartree energ DENC   =    -63805.03797730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.15931359
  PAW double counting   =     84663.73335532   -92098.30143036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.10235361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95269114 eV

  energy without entropy =    -1003.95269114  energy(sigma->0) =    -1003.95269114


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4811: real time      0.4823
    SETDIJ:  cpu time      1.7833: real time      1.7875
    TRIAL :  cpu time      1.7698: real time      1.7742
    CORREC:  cpu time      2.6634: real time      2.6697
    CHARGE:  cpu time      0.1305: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time      6.8293: real time      6.8461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1831501E-04  ( 0.2403974E-05)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1260397 magnetization       0.0572014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62065662
  Ewald energy   TEWEN  =     -5871.30109701
  -Hartree energ DENC   =    -63805.25812125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.17579340
  PAW double counting   =     84663.02226229   -92097.55906262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.92998248
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95270946 eV

  energy without entropy =    -1003.95270946  energy(sigma->0) =    -1003.95270946


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4523: real time      0.4534
    SETDIJ:  cpu time      1.7815: real time      1.7857
    TRIAL :  cpu time      1.7483: real time      1.7527
    CORREC:  cpu time      3.1222: real time      3.1298
    EDDIAG:  cpu time      0.4661: real time      0.4672
    CHARGE:  cpu time      0.1291: real time      0.1294
    --------------------------------------------
      LOOP:  cpu time      7.7004: real time      7.7194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6641523E-05  (-0.2459964E-05)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1257332 magnetization       0.0572010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62065662
  Ewald energy   TEWEN  =     -5871.30109701
  -Hartree energ DENC   =    -63805.37890090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.18272866
  PAW double counting   =     84662.86428995   -92097.46357967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.75365536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95271610 eV

  energy without entropy =    -1003.95271610  energy(sigma->0) =    -1003.95271610


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


  average scaling for gradient   0.7367


 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 -88.2031       2 -54.1693       3 -52.7434       4 -54.7600       5 -54.9691
       6 -50.7996       7 -51.9239       8 -52.1893       9 -50.2278      10-103.8963
      11-104.7005      12-103.9483      13-105.4079      14-106.1247      15-104.6846
      16-105.4362      17-106.3213      18-105.7567      19-105.0662      20-105.3959
      21-105.3931      22-104.1937      23-105.4651      24 -85.2880      25 -85.8060
      26 -85.1874      27 -84.4145      28 -85.4127      29 -85.4516      30 -84.8118
      31 -84.0891      32 -86.6231      33 -85.3851      34 -85.1671      35 -84.0453
      36 -86.0379      37 -86.1540      38-126.3454      39-122.9493      40-125.6074
      41-124.9571      42-127.2602      43-125.9578      44-125.5865      45-123.2472
      46-122.4533      47-123.6529      48-125.1957      49-125.4335      50-125.4293
      51-125.3781      52-125.0127      53-126.3168      54-124.6079      55-124.4579
      56-124.0280      57-122.7005      58-126.2923      59-125.1803      60-126.4425
      61-125.6454      62-125.2149      63-123.6707      64-124.5230      65-124.7426
      66-125.4413      67-125.3511      68-125.7495      69-124.1139      70-125.4326
      71-127.4380      72-122.4873      73-126.2420      74-124.1884      75-123.1465
      76-124.9509      77-126.3060      78-126.5393      79-127.6491      80-122.5869
      81-125.9896      82-124.8000      83-124.2792      84-125.2401      85-123.8339
      86-124.8093      87-125.6768      88-125.3404      89-126.8679      90-124.2737
      91-125.2018      92-125.6103      93-123.0902      94-125.5987      95-126.7791
      96-125.8229      97-123.5648      98-124.2377      99-124.8038     100-125.4078
     101-124.4578     102-126.4837     103-126.8555     104-127.2578     105-122.2217
     106-123.9647     107-125.4981     108-125.4053     109-124.5947
 
 
 
 E-fermi :  -0.7524     XC(G=0):  -6.7262     alpha+bet : -6.1782

 Fermi energy:        -0.7523655835

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9178      1.00000
      2    -140.7129      1.00000
      3    -140.1170      1.00000
      4    -138.6765      1.00000
      5    -138.1218      1.00000
      6    -137.8615      1.00000
      7    -136.7350      1.00000
      8    -136.1576      1.00000
      9    -115.5565      1.00000
     10    -107.1451      1.00000
     11    -106.9495      1.00000
     12    -106.5816      1.00000
     13    -106.2906      1.00000
     14    -106.2556      1.00000
     15    -106.2314      1.00000
     16    -106.2208      1.00000
     17    -106.2139      1.00000
     18    -105.8878      1.00000
     19    -105.5234      1.00000
     20    -105.5085      1.00000
     21    -105.0157      1.00000
     22    -104.7707      1.00000
     23    -104.7160      1.00000
     24     -95.1799      1.00000
     25     -95.1505      1.00000
     26     -95.1288      1.00000
     27     -94.9569      1.00000
     28     -94.9282      1.00000
     29     -94.9152      1.00000
     30     -94.3526      1.00000
     31     -94.3374      1.00000
     32     -94.3119      1.00000
     33     -92.9501      1.00000
     34     -92.8878      1.00000
     35     -92.8317      1.00000
     36     -92.4090      1.00000
     37     -92.3060      1.00000
     38     -92.2959      1.00000
     39     -92.1566      1.00000
     40     -92.0403      1.00000
     41     -92.0351      1.00000
     42     -90.9578      1.00000
     43     -90.9508      1.00000
     44     -90.9406      1.00000
     45     -90.3831      1.00000
     46     -90.3723      1.00000
     47     -90.3646      1.00000
     48     -71.5953      1.00000
     49     -71.4013      1.00000
     50     -71.3840      1.00000
     51     -66.9017      1.00000
     52     -66.8695      1.00000
     53     -66.8509      1.00000
     54     -66.7115      1.00000
     55     -66.6696      1.00000
     56     -66.6506      1.00000
     57     -66.3409      1.00000
     58     -66.3110      1.00000
     59     -66.2776      1.00000
     60     -66.0480      1.00000
     61     -66.0404      1.00000
     62     -66.0075      1.00000
     63     -65.9972      1.00000
     64     -65.9856      1.00000
     65     -65.9852      1.00000
     66     -65.9851      1.00000
     67     -65.9731      1.00000
     68     -65.9688      1.00000
     69     -65.9661      1.00000
     70     -65.9555      1.00000
     71     -65.9294      1.00000
     72     -65.9265      1.00000
     73     -65.9072      1.00000
     74     -65.8842      1.00000
     75     -65.6549      1.00000
     76     -65.6304      1.00000
     77     -65.5627      1.00000
     78     -65.3067      1.00000
     79     -65.2583      1.00000
     80     -65.2557      1.00000
     81     -65.2315      1.00000
     82     -65.2228      1.00000
     83     -65.1886      1.00000
     84     -64.7900      1.00000
     85     -64.7511      1.00000
     86     -64.6914      1.00000
     87     -64.5332      1.00000
     88     -64.5039      1.00000
     89     -64.4895      1.00000
     90     -64.4608      1.00000
     91     -64.4518      1.00000
     92     -64.3936      1.00000
     93     -25.9312      1.00000
     94     -25.9167      1.00000
     95     -25.4367      1.00000
     96     -25.0817      1.00000
     97     -24.9483      1.00000
     98     -24.8178      1.00000
     99     -24.7663      1.00000
    100     -24.7607      1.00000
    101     -24.6433      1.00000
    102     -24.5198      1.00000
    103     -24.0669      1.00000
    104     -24.0167      1.00000
    105     -23.8072      1.00000
    106     -23.6889      1.00000
    107     -23.6174      1.00000
    108     -23.4764      1.00000
    109     -23.4533      1.00000
    110     -23.4050      1.00000
    111     -23.1847      1.00000
    112     -23.1112      1.00000
    113     -23.0679      1.00000
    114     -23.0503      1.00000
    115     -22.9684      1.00000
    116     -22.9378      1.00000
    117     -22.8007      1.00000
    118     -22.7845      1.00000
    119     -22.6266      1.00000
    120     -22.5590      1.00000
    121     -22.5196      1.00000
    122     -22.5139      1.00000
    123     -22.4218      1.00000
    124     -22.2972      1.00000
    125     -22.2840      1.00000
    126     -22.1633      1.00000
    127     -22.1103      1.00000
    128     -22.1020      1.00000
    129     -22.0618      1.00000
    130     -22.0532      1.00000
    131     -21.9663      1.00000
    132     -21.9505      1.00000
    133     -21.9013      1.00000
    134     -21.8770      1.00000
    135     -21.7433      1.00000
    136     -21.7152      1.00000
    137     -21.7106      1.00000
    138     -21.6216      1.00000
    139     -21.4891      1.00000
    140     -21.4565      1.00000
    141     -21.3525      1.00000
    142     -21.1571      1.00000
    143     -21.1278      1.00000
    144     -21.0904      1.00000
    145     -21.0410      1.00000
    146     -21.0108      1.00000
    147     -20.9280      1.00000
    148     -20.9065      1.00000
    149     -20.8339      1.00000
    150     -20.8164      1.00000
    151     -20.5350      1.00000
    152     -20.3519      1.00000
    153     -20.3327      1.00000
    154     -20.1072      1.00000
    155     -19.8739      1.00000
    156     -19.8494      1.00000
    157     -19.7531      1.00000
    158     -19.4726      1.00000
    159     -19.2640      1.00000
    160     -19.0913      1.00000
    161     -18.9369      1.00000
    162     -18.6943      1.00000
    163     -18.5687      1.00000
    164     -18.4107      1.00000
    165     -14.4914      1.00000
    166     -14.4362      1.00000
    167     -13.6063      1.00000
    168     -13.2735      1.00000
    169     -12.8365      1.00000
    170     -12.5092      1.00000
    171     -12.4006      1.00000
    172     -12.2730      1.00000
    173     -12.0295      1.00000
    174     -11.9197      1.00000
    175     -11.6022      1.00000
    176     -11.5585      1.00000
    177     -11.4322      1.00000
    178     -11.1885      1.00000
    179     -11.1381      1.00000
    180     -11.0580      1.00000
    181     -10.8080      1.00000
    182     -10.5886      1.00000
    183     -10.5191      1.00000
    184     -10.4673      1.00000
    185     -10.4432      1.00000
    186     -10.2564      1.00000
    187     -10.2361      1.00000
    188     -10.1195      1.00000
    189      -9.9509      1.00000
    190      -9.8661      1.00000
    191      -9.7742      1.00000
    192      -9.7427      1.00000
    193      -9.6677      1.00000
    194      -9.6283      1.00000
    195      -9.5339      1.00000
    196      -9.4734      1.00000
    197      -9.3888      1.00000
    198      -9.3446      1.00000
    199      -9.2328      1.00000
    200      -9.1480      1.00000
    201      -9.0618      1.00000
    202      -8.9657      1.00000
    203      -8.9180      1.00000
    204      -8.8554      1.00000
    205      -8.7835      1.00000
    206      -8.7410      1.00000
    207      -8.7073      1.00000
    208      -8.6665      1.00000
    209      -8.4988      1.00000
    210      -8.4811      1.00000
    211      -8.4172      1.00000
    212      -8.3275      1.00000
    213      -8.3098      1.00000
    214      -8.2794      1.00000
    215      -8.1955      1.00000
    216      -8.0973      1.00000
    217      -8.0434      1.00000
    218      -8.0091      1.00000
    219      -7.9424      1.00000
    220      -7.9015      1.00000
    221      -7.8797      1.00000
    222      -7.8049      1.00000
    223      -7.7100      1.00000
    224      -7.6414      1.00000
    225      -7.6291      1.00000
    226      -7.5562      1.00000
    227      -7.4872      1.00000
    228      -7.4514      1.00000
    229      -7.3381      1.00000
    230      -7.2845      1.00000
    231      -7.2616      1.00000
    232      -7.2170      1.00000
    233      -7.2012      1.00000
    234      -7.1353      1.00000
    235      -7.0560      1.00000
    236      -7.0197      1.00000
    237      -6.9629      1.00000
    238      -6.9513      1.00000
    239      -6.8390      1.00000
    240      -6.7781      1.00000
    241      -6.7268      1.00000
    242      -6.6680      1.00000
    243      -6.6131      1.00000
    244      -6.5540      1.00000
    245      -6.5126      1.00000
    246      -6.4706      1.00000
    247      -6.4384      1.00000
    248      -6.4164      1.00000
    249      -6.3661      1.00000
    250      -6.3109      1.00000
    251      -6.2932      1.00000
    252      -6.2342      1.00000
    253      -6.2213      1.00000
    254      -6.1859      1.00000
    255      -6.1356      1.00000
    256      -6.1167      1.00000
    257      -6.0853      1.00000
    258      -6.0805      1.00000
    259      -6.0314      1.00000
    260      -5.9721      1.00000
    261      -5.9385      1.00000
    262      -5.8811      1.00000
    263      -5.8656      1.00000
    264      -5.8387      1.00000
    265      -5.7790      1.00000
    266      -5.7447      1.00000
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    268      -5.6815      1.00000
    269      -5.6541      1.00000
    270      -5.6436      1.00000
    271      -5.6225      1.00000
    272      -5.5879      1.00000
    273      -5.5424      1.00000
    274      -5.5256      1.00000
    275      -5.5104      1.00000
    276      -5.4888      1.00000
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    278      -5.4622      1.00000
    279      -5.4082      1.00000
    280      -5.3810      1.00000
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    283      -5.3167      1.00000
    284      -5.2860      1.00000
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    287      -5.2011      1.00000
    288      -5.1810      1.00000
    289      -5.1429      1.00000
    290      -5.1187      1.00000
    291      -5.0918      1.00000
    292      -5.0482      1.00000
    293      -5.0038      1.00000
    294      -4.9744      1.00000
    295      -4.9582      1.00000
    296      -4.9251      1.00000
    297      -4.9112      1.00000
    298      -4.8890      1.00000
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    300      -4.8406      1.00000
    301      -4.8171      1.00000
    302      -4.7878      1.00000
    303      -4.7564      1.00000
    304      -4.7315      1.00000
    305      -4.6973      1.00000
    306      -4.6602      1.00000
    307      -4.6015      1.00000
    308      -4.5789      1.00000
    309      -4.5620      1.00000
    310      -4.4915      1.00000
    311      -4.4860      1.00000
    312      -4.4380      1.00000
    313      -4.3864      1.00000
    314      -4.3813      1.00000
    315      -4.3446      1.00000
    316      -4.3285      1.00000
    317      -4.2871      1.00000
    318      -4.2693      1.00000
    319      -4.2399      1.00000
    320      -4.2326      1.00000
    321      -4.1912      1.00000
    322      -4.1521      1.00000
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    325      -4.1022      1.00000
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    327      -4.0909      1.00000
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    387       3.1028      0.00000
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    390       4.1406      0.00000
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    473       8.2567      0.00000
    474       8.2735      0.00000
    475       8.3104      0.00000
    476       8.3437      0.00000
    477       8.3630      0.00000
    478       8.3927      0.00000
    479       8.4258      0.00000
    480       8.4434      0.00000
    481       8.4575      0.00000
    482       8.4826      0.00000
    483       8.5095      0.00000
    484       8.5301      0.00000
    485       8.5534      0.00000
    486       8.5985      0.00000
    487       8.6823      0.00000
    488       8.7070      0.00000
    489       8.7226      0.00000
    490       8.7496      0.00000
    491       8.7666      0.00000
    492       8.8148      0.00000
    493       8.8644      0.00000
    494       8.8897      0.00000
    495       8.9158      0.00000
    496       8.9414      0.00000
    497       8.9747      0.00000
    498       9.0109      0.00000
    499       9.0407      0.00000
    500       9.0697      0.00000
    501       9.0941      0.00000
    502       9.1326      0.00000
    503       9.1936      0.00000
    504       9.2393      0.00000
    505       9.2542      0.00000
    506       9.2871      0.00000
    507       9.3312      0.00000
    508       9.3590      0.00000
    509       9.4036      0.00000
    510       9.4339      0.00000
    511       9.4500      0.00000
    512       9.4948      0.00000
    513       9.5655      0.00000
    514       9.5789      0.00000
    515       9.6224      0.00000
    516       9.6497      0.00000
    517       9.6527      0.00000
    518       9.7002      0.00000
    519       9.7614      0.00000
    520       9.7725      0.00000
 Fermi energy:        -0.7523655835

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8230      1.00000
      2    -140.7128      1.00000
      3    -140.1170      1.00000
      4    -138.6765      1.00000
      5    -138.1218      1.00000
      6    -137.8615      1.00000
      7    -136.7350      1.00000
      8    -136.1576      1.00000
      9    -115.5528      1.00000
     10    -107.1450      1.00000
     11    -106.9495      1.00000
     12    -106.5815      1.00000
     13    -106.2906      1.00000
     14    -106.2556      1.00000
     15    -106.2314      1.00000
     16    -106.2208      1.00000
     17    -106.2139      1.00000
     18    -105.8878      1.00000
     19    -105.5234      1.00000
     20    -105.5085      1.00000
     21    -105.0157      1.00000
     22    -104.7707      1.00000
     23    -104.7160      1.00000
     24     -95.0457      1.00000
     25     -95.0276      1.00000
     26     -94.9604      1.00000
     27     -94.9568      1.00000
     28     -94.9282      1.00000
     29     -94.9151      1.00000
     30     -94.3526      1.00000
     31     -94.3374      1.00000
     32     -94.3119      1.00000
     33     -92.9501      1.00000
     34     -92.8878      1.00000
     35     -92.8317      1.00000
     36     -92.4090      1.00000
     37     -92.3060      1.00000
     38     -92.2959      1.00000
     39     -92.1566      1.00000
     40     -92.0403      1.00000
     41     -92.0351      1.00000
     42     -90.9577      1.00000
     43     -90.9508      1.00000
     44     -90.9406      1.00000
     45     -90.3831      1.00000
     46     -90.3723      1.00000
     47     -90.3646      1.00000
     48     -71.5912      1.00000
     49     -71.4009      1.00000
     50     -71.3771      1.00000
     51     -66.9016      1.00000
     52     -66.8694      1.00000
     53     -66.8509      1.00000
     54     -66.7115      1.00000
     55     -66.6696      1.00000
     56     -66.6506      1.00000
     57     -66.3408      1.00000
     58     -66.3109      1.00000
     59     -66.2775      1.00000
     60     -66.0480      1.00000
     61     -66.0404      1.00000
     62     -66.0075      1.00000
     63     -65.9972      1.00000
     64     -65.9856      1.00000
     65     -65.9852      1.00000
     66     -65.9851      1.00000
     67     -65.9731      1.00000
     68     -65.9688      1.00000
     69     -65.9661      1.00000
     70     -65.9555      1.00000
     71     -65.9294      1.00000
     72     -65.9265      1.00000
     73     -65.9072      1.00000
     74     -65.8842      1.00000
     75     -65.6549      1.00000
     76     -65.6304      1.00000
     77     -65.5627      1.00000
     78     -65.3067      1.00000
     79     -65.2583      1.00000
     80     -65.2557      1.00000
     81     -65.2315      1.00000
     82     -65.2228      1.00000
     83     -65.1886      1.00000
     84     -64.7900      1.00000
     85     -64.7511      1.00000
     86     -64.6914      1.00000
     87     -64.5332      1.00000
     88     -64.5039      1.00000
     89     -64.4895      1.00000
     90     -64.4608      1.00000
     91     -64.4518      1.00000
     92     -64.3936      1.00000
     93     -25.9171      1.00000
     94     -25.8962      1.00000
     95     -25.3832      1.00000
     96     -25.0777      1.00000
     97     -24.9483      1.00000
     98     -24.7664      1.00000
     99     -24.7622      1.00000
    100     -24.7579      1.00000
    101     -24.6424      1.00000
    102     -24.5197      1.00000
    103     -24.0210      1.00000
    104     -24.0164      1.00000
    105     -23.8069      1.00000
    106     -23.6882      1.00000
    107     -23.5900      1.00000
    108     -23.4741      1.00000
    109     -23.4515      1.00000
    110     -23.3555      1.00000
    111     -23.1846      1.00000
    112     -23.1102      1.00000
    113     -23.0655      1.00000
    114     -23.0500      1.00000
    115     -22.9683      1.00000
    116     -22.8500      1.00000
    117     -22.8005      1.00000
    118     -22.7843      1.00000
    119     -22.6260      1.00000
    120     -22.5547      1.00000
    121     -22.5191      1.00000
    122     -22.5116      1.00000
    123     -22.4218      1.00000
    124     -22.2971      1.00000
    125     -22.2839      1.00000
    126     -22.1631      1.00000
    127     -22.1068      1.00000
    128     -22.0986      1.00000
    129     -22.0617      1.00000
    130     -22.0530      1.00000
    131     -21.9666      1.00000
    132     -21.9505      1.00000
    133     -21.8993      1.00000
    134     -21.8767      1.00000
    135     -21.7423      1.00000
    136     -21.7152      1.00000
    137     -21.7106      1.00000
    138     -21.6215      1.00000
    139     -21.4891      1.00000
    140     -21.4565      1.00000
    141     -21.3525      1.00000
    142     -21.1571      1.00000
    143     -21.1262      1.00000
    144     -21.0902      1.00000
    145     -21.0407      1.00000
    146     -21.0108      1.00000
    147     -20.9278      1.00000
    148     -20.9060      1.00000
    149     -20.8336      1.00000
    150     -20.8163      1.00000
    151     -20.5349      1.00000
    152     -20.3518      1.00000
    153     -20.3327      1.00000
    154     -20.1068      1.00000
    155     -19.8738      1.00000
    156     -19.8493      1.00000
    157     -19.7530      1.00000
    158     -19.4726      1.00000
    159     -19.2639      1.00000
    160     -19.0913      1.00000
    161     -18.9369      1.00000
    162     -18.6943      1.00000
    163     -18.5687      1.00000
    164     -18.4107      1.00000
    165     -14.4671      1.00000
    166     -14.3769      1.00000
    167     -13.5586      1.00000
    168     -13.2734      1.00000
    169     -12.7865      1.00000
    170     -12.4878      1.00000
    171     -12.3663      1.00000
    172     -12.2705      1.00000
    173     -12.0283      1.00000
    174     -11.9169      1.00000
    175     -11.5993      1.00000
    176     -11.5272      1.00000
    177     -11.4299      1.00000
    178     -11.1749      1.00000
    179     -11.1368      1.00000
    180     -11.0559      1.00000
    181     -10.7875      1.00000
    182     -10.5718      1.00000
    183     -10.5141      1.00000
    184     -10.4518      1.00000
    185     -10.4381      1.00000
    186     -10.2481      1.00000
    187     -10.2118      1.00000
    188     -10.0943      1.00000
    189      -9.9468      1.00000
    190      -9.8458      1.00000
    191      -9.7720      1.00000
    192      -9.7290      1.00000
    193      -9.6638      1.00000
    194      -9.6231      1.00000
    195      -9.5235      1.00000
    196      -9.4695      1.00000
    197      -9.3828      1.00000
    198      -9.3276      1.00000
    199      -9.2067      1.00000
    200      -9.1258      1.00000
    201      -9.0561      1.00000
    202      -8.9625      1.00000
    203      -8.9178      1.00000
    204      -8.8541      1.00000
    205      -8.7825      1.00000
    206      -8.7368      1.00000
    207      -8.6963      1.00000
    208      -8.6632      1.00000
    209      -8.4910      1.00000
    210      -8.4559      1.00000
    211      -8.3772      1.00000
    212      -8.3101      1.00000
    213      -8.2948      1.00000
    214      -8.2760      1.00000
    215      -8.1868      1.00000
    216      -8.0775      1.00000
    217      -8.0411      1.00000
    218      -8.0074      1.00000
    219      -7.9400      1.00000
    220      -7.9011      1.00000
    221      -7.8771      1.00000
    222      -7.8007      1.00000
    223      -7.7065      1.00000
    224      -7.6327      1.00000
    225      -7.5850      1.00000
    226      -7.5284      1.00000
    227      -7.4799      1.00000
    228      -7.4293      1.00000
    229      -7.3340      1.00000
    230      -7.2705      1.00000
    231      -7.2477      1.00000
    232      -7.2024      1.00000
    233      -7.1488      1.00000
    234      -7.1176      1.00000
    235      -7.0508      1.00000
    236      -7.0172      1.00000
    237      -6.9546      1.00000
    238      -6.9097      1.00000
    239      -6.8342      1.00000
    240      -6.7424      1.00000
    241      -6.7215      1.00000
    242      -6.6466      1.00000
    243      -6.6000      1.00000
    244      -6.5481      1.00000
    245      -6.5036      1.00000
    246      -6.4663      1.00000
    247      -6.4359      1.00000
    248      -6.4109      1.00000
    249      -6.3621      1.00000
    250      -6.3086      1.00000
    251      -6.2848      1.00000
    252      -6.2323      1.00000
    253      -6.2156      1.00000
    254      -6.1631      1.00000
    255      -6.1345      1.00000
    256      -6.1035      1.00000
    257      -6.0835      1.00000
    258      -6.0756      1.00000
    259      -6.0304      1.00000
    260      -5.9711      1.00000
    261      -5.9350      1.00000
    262      -5.8776      1.00000
    263      -5.8603      1.00000
    264      -5.8369      1.00000
    265      -5.7744      1.00000
    266      -5.7413      1.00000
    267      -5.7071      1.00000
    268      -5.6755      1.00000
    269      -5.6530      1.00000
    270      -5.6409      1.00000
    271      -5.6218      1.00000
    272      -5.5823      1.00000
    273      -5.5392      1.00000
    274      -5.5174      1.00000
    275      -5.5096      1.00000
    276      -5.4872      1.00000
    277      -5.4803      1.00000
    278      -5.4597      1.00000
    279      -5.4077      1.00000
    280      -5.3803      1.00000
    281      -5.3505      1.00000
    282      -5.3334      1.00000
    283      -5.3153      1.00000
    284      -5.2819      1.00000
    285      -5.2578      1.00000
    286      -5.2240      1.00000
    287      -5.1987      1.00000
    288      -5.1701      1.00000
    289      -5.1378      1.00000
    290      -5.1157      1.00000
    291      -5.0876      1.00000
    292      -5.0417      1.00000
    293      -4.9984      1.00000
    294      -4.9696      1.00000
    295      -4.9526      1.00000
    296      -4.9234      1.00000
    297      -4.9104      1.00000
    298      -4.8865      1.00000
    299      -4.8679      1.00000
    300      -4.8396      1.00000
    301      -4.8160      1.00000
    302      -4.7864      1.00000
    303      -4.7539      1.00000
    304      -4.7285      1.00000
    305      -4.6960      1.00000
    306      -4.6528      1.00000
    307      -4.5991      1.00000
    308      -4.5777      1.00000
    309      -4.5561      1.00000
    310      -4.4900      1.00000
    311      -4.4846      1.00000
    312      -4.4376      1.00000
    313      -4.3859      1.00000
    314      -4.3781      1.00000
    315      -4.3376      1.00000
    316      -4.3250      1.00000
    317      -4.2845      1.00000
    318      -4.2452      1.00000
    319      -4.2328      1.00000
    320      -4.2210      1.00000
    321      -4.1881      1.00000
    322      -4.1477      1.00000
    323      -4.1346      1.00000
    324      -4.1288      1.00000
    325      -4.1008      1.00000
    326      -4.0980      1.00000
    327      -4.0884      1.00000
    328      -4.0514      1.00000
    329      -4.0042      1.00000
    330      -3.9790      1.00000
    331      -3.9526      1.00000
    332      -3.8809      1.00000
    333      -3.8431      1.00000
    334      -3.8107      1.00000
    335      -3.7859      1.00000
    336      -3.7587      1.00000
    337      -3.7387      1.00000
    338      -3.7240      1.00000
    339      -3.6783      1.00000
    340      -3.6590      1.00000
    341      -3.6542      1.00000
    342      -3.6141      1.00000
    343      -3.5801      1.00000
    344      -3.5226      1.00000
    345      -3.4909      1.00000
    346      -3.4536      1.00000
    347      -3.4240      1.00000
    348      -3.3695      1.00000
    349      -3.3343      1.00000
    350      -3.3013      1.00000
    351      -3.2676      1.00000
    352      -3.1249      1.00000
    353      -3.0911      1.00000
    354      -3.0866      1.00000
    355      -3.0506      1.00000
    356      -2.9869      1.00000
    357      -2.9513      1.00000
    358      -2.9374      1.00000
    359      -2.8953      1.00000
    360      -2.8807      1.00000
    361      -2.8459      1.00000
    362      -2.8237      1.00000
    363      -2.7983      1.00000
    364      -2.7605      1.00000
    365      -2.7198      1.00000
    366      -2.6590      1.00000
    367      -2.6484      1.00000
    368      -2.5786      1.00000
    369      -2.4919      1.00000
    370      -2.4641      1.00000
    371      -2.3747      1.00000
    372      -2.2534      1.00000
    373      -2.1842      1.00000
    374      -2.0345      1.00000
    375      -1.9517      1.00000
    376      -1.9087      1.00000
    377      -1.8105      1.00000
    378      -1.7395      1.00000
    379      -1.7140      1.00000
    380      -1.6465      1.00000
    381      -1.4942      1.00000
    382      -1.4391      1.00000
    383      -1.4079      1.00000
    384      -1.2113      1.00000
    385      -1.0681      1.00000
    386       0.3309      0.00000
    387       3.2142      0.00000
    388       3.6900      0.00000
    389       4.1235      0.00000
    390       4.3108      0.00000
    391       4.5440      0.00000
    392       4.6958      0.00000
    393       4.7717      0.00000
    394       4.8417      0.00000
    395       4.9345      0.00000
    396       5.0991      0.00000
    397       5.2501      0.00000
    398       5.3127      0.00000
    399       5.3446      0.00000
    400       5.4031      0.00000
    401       5.4862      0.00000
    402       5.5224      0.00000
    403       5.6136      0.00000
    404       5.6888      0.00000
    405       5.7562      0.00000
    406       5.8247      0.00000
    407       5.9269      0.00000
    408       5.9350      0.00000
    409       6.0089      0.00000
    410       6.0526      0.00000
    411       6.1119      0.00000
    412       6.1287      0.00000
    413       6.1710      0.00000
    414       6.2374      0.00000
    415       6.3146      0.00000
    416       6.3665      0.00000
    417       6.3905      0.00000
    418       6.4749      0.00000
    419       6.5258      0.00000
    420       6.5733      0.00000
    421       6.5923      0.00000
    422       6.6296      0.00000
    423       6.6880      0.00000
    424       6.6921      0.00000
    425       6.7128      0.00000
    426       6.7403      0.00000
    427       6.8142      0.00000
    428       6.8841      0.00000
    429       6.9172      0.00000
    430       6.9426      0.00000
    431       6.9604      0.00000
    432       6.9943      0.00000
    433       7.0467      0.00000
    434       7.0918      0.00000
    435       7.1113      0.00000
    436       7.1300      0.00000
    437       7.1792      0.00000
    438       7.2004      0.00000
    439       7.2510      0.00000
    440       7.2914      0.00000
    441       7.3423      0.00000
    442       7.3729      0.00000
    443       7.3932      0.00000
    444       7.4552      0.00000
    445       7.4982      0.00000
    446       7.5245      0.00000
    447       7.5348      0.00000
    448       7.5540      0.00000
    449       7.5918      0.00000
    450       7.6239      0.00000
    451       7.6494      0.00000
    452       7.6738      0.00000
    453       7.6997      0.00000
    454       7.7274      0.00000
    455       7.7596      0.00000
    456       7.7739      0.00000
    457       7.8038      0.00000
    458       7.8280      0.00000
    459       7.8415      0.00000
    460       7.8659      0.00000
    461       7.9011      0.00000
    462       7.9282      0.00000
    463       7.9556      0.00000
    464       7.9912      0.00000
    465       8.0242      0.00000
    466       8.0472      0.00000
    467       8.1060      0.00000
    468       8.1324      0.00000
    469       8.1449      0.00000
    470       8.1598      0.00000
    471       8.1732      0.00000
    472       8.2218      0.00000
    473       8.2690      0.00000
    474       8.2865      0.00000
    475       8.3172      0.00000
    476       8.3532      0.00000
    477       8.3722      0.00000
    478       8.4007      0.00000
    479       8.4306      0.00000
    480       8.4664      0.00000
    481       8.4688      0.00000
    482       8.4867      0.00000
    483       8.5378      0.00000
    484       8.5408      0.00000
    485       8.5655      0.00000
    486       8.6090      0.00000
    487       8.6933      0.00000
    488       8.7210      0.00000
    489       8.7495      0.00000
    490       8.7738      0.00000
    491       8.7837      0.00000
    492       8.8317      0.00000
    493       8.8733      0.00000
    494       8.9015      0.00000
    495       8.9296      0.00000
    496       8.9485      0.00000
    497       8.9963      0.00000
    498       9.0386      0.00000
    499       9.0662      0.00000
    500       9.0936      0.00000
    501       9.1003      0.00000
    502       9.1680      0.00000
    503       9.2150      0.00000
    504       9.2543      0.00000
    505       9.2585      0.00000
    506       9.3023      0.00000
    507       9.3482      0.00000
    508       9.3646      0.00000
    509       9.4152      0.00000
    510       9.4463      0.00000
    511       9.4642      0.00000
    512       9.5011      0.00000
    513       9.5701      0.00000
    514       9.5947      0.00000
    515       9.6311      0.00000
    516       9.6556      0.00000
    517       9.6892      0.00000
    518       9.7025      0.00000
    519       9.7663      0.00000
    520       9.8110      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.903  16.364 -16.504   0.149  -0.019  -0.021   0.130  -0.017
 16.364   3.731  -6.554  -0.021   0.003   0.002  -0.018   0.004
-16.504  -6.554  15.564   0.029  -0.010  -0.014   0.013  -0.003
  0.149  -0.021   0.029 -74.304  -0.011  -0.009 -64.755  -0.005
 -0.019   0.003  -0.010  -0.011 -74.312  -0.003  -0.005 -64.782
 -0.021   0.002  -0.014  -0.009  -0.003 -74.291  -0.002  -0.001
  0.130  -0.018   0.013 -64.755  -0.005  -0.002 -56.487  -0.000
 -0.017   0.004  -0.003  -0.005 -64.782  -0.001  -0.000 -56.526
 -0.019   0.003  -0.006  -0.002  -0.001 -64.763   0.003   0.000
  0.081  -0.015  -0.002   7.816  -0.049  -0.056   4.337  -0.053
 -0.016   0.003   0.019  -0.049   7.999  -0.015  -0.053   4.540
 -0.012   0.007   0.015  -0.056  -0.015   8.001  -0.062  -0.017
 -0.003   0.027  -0.017  -0.020  -0.004   0.117  -0.018  -0.004
 -0.007   0.023  -0.015  -0.019   0.116  -0.004  -0.017   0.101
 -0.015  -0.026   0.019  -0.070  -0.014   0.008  -0.061  -0.011
 -0.002   0.007  -0.002  -0.004  -0.010  -0.011  -0.004  -0.007
 -0.004  -0.044   0.036  -0.120   0.004  -0.003  -0.105   0.004
  0.061  -0.011  -0.106   0.007  -0.002  -0.087   0.009  -0.001
  0.055  -0.010  -0.090   0.009  -0.087  -0.002   0.010  -0.078
 -0.046   0.011   0.107   0.048   0.014  -0.004   0.043   0.014
  0.018  -0.002  -0.033  -0.002   0.008   0.011  -0.001   0.008
 -0.091   0.020   0.168   0.083   0.001   0.008   0.075   0.000
 -0.104  -0.042   0.045  -0.002   0.006   0.047   0.001   0.006
 -0.091  -0.035   0.037  -0.004   0.048   0.006  -0.002   0.038
  0.095   0.042  -0.048  -0.022  -0.017   0.005  -0.018  -0.016
 -0.030  -0.013   0.013   0.006  -0.012  -0.014   0.006  -0.011
  0.166   0.066  -0.075  -0.039  -0.005  -0.018  -0.031  -0.005
 -0.003   0.001   0.008  -0.037  -0.003   0.012  -0.026  -0.002
 -0.005  -0.001   0.012   0.008   0.012   0.011   0.006   0.008
 -0.002   0.000   0.007  -0.032   0.010  -0.006  -0.022   0.006
  0.003   0.001  -0.006  -0.014  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.002  -0.006   0.003  -0.009  -0.004   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.001  -0.012  -0.015
  0.006   0.001  -0.014  -0.026  -0.003  -0.028  -0.018  -0.002
  0.004   0.000  -0.007   0.052   0.007  -0.001   0.058   0.007
  0.009   0.006  -0.001  -0.013  -0.010  -0.007  -0.014  -0.015
  0.004   0.001  -0.005   0.048   0.000   0.009   0.052  -0.006
 -0.005  -0.004   0.000   0.021   0.023   0.006   0.023   0.029
 -0.002  -0.002  -0.001   0.009  -0.001   0.012   0.010  -0.003
 -0.007  -0.005  -0.000   0.025   0.019   0.004   0.028   0.026
 -0.012  -0.008  -0.001   0.039   0.007   0.025   0.042   0.006
 pseudopotential strength for first ion, spin component:           2
-79.903  16.363 -16.503   0.148  -0.019  -0.020   0.130  -0.017
 16.363   3.731  -6.552  -0.021   0.003   0.001  -0.018   0.004
-16.503  -6.552  15.570   0.029  -0.010  -0.012   0.012  -0.003
  0.148  -0.021   0.029 -74.302  -0.009  -0.010 -64.753  -0.003
 -0.019   0.003  -0.010  -0.009 -74.311  -0.003  -0.003 -64.781
 -0.020   0.001  -0.012  -0.010  -0.003 -74.287  -0.003  -0.001
  0.130  -0.018   0.012 -64.753  -0.003  -0.003 -56.485   0.001
 -0.017   0.004  -0.003  -0.003 -64.781  -0.001   0.001 -56.525
 -0.018   0.002  -0.004  -0.003  -0.001 -64.759   0.002   0.000
  0.080  -0.015  -0.004   7.819  -0.048  -0.060   4.340  -0.052
 -0.016   0.003   0.019  -0.048   8.000  -0.017  -0.052   4.541
 -0.009   0.007   0.014  -0.060  -0.017   8.002  -0.065  -0.019
 -0.005   0.029  -0.021  -0.017  -0.003   0.117  -0.016  -0.003
 -0.005   0.023  -0.015  -0.019   0.116  -0.003  -0.017   0.101
 -0.017  -0.025   0.019  -0.070  -0.014   0.007  -0.061  -0.011
 -0.002   0.008  -0.004  -0.003  -0.009  -0.011  -0.003  -0.007
 -0.003  -0.044   0.034  -0.119   0.004  -0.003  -0.104   0.004
  0.064  -0.012  -0.107   0.004  -0.003  -0.087   0.006  -0.002
  0.053  -0.010  -0.091   0.009  -0.086  -0.003   0.010  -0.078
 -0.045   0.011   0.108   0.048   0.014  -0.003   0.043   0.014
  0.020  -0.003  -0.034  -0.003   0.007   0.010  -0.002   0.007
 -0.091   0.020   0.167   0.082   0.001   0.009   0.074  -0.000
 -0.109  -0.043   0.045   0.002   0.006   0.048   0.005   0.007
 -0.089  -0.035   0.037  -0.005   0.048   0.006  -0.002   0.038
  0.094   0.042  -0.048  -0.022  -0.017   0.003  -0.017  -0.016
 -0.032  -0.014   0.013   0.006  -0.010  -0.013   0.007  -0.009
  0.165   0.065  -0.074  -0.038  -0.004  -0.018  -0.030  -0.005
 -0.003   0.001   0.009  -0.034  -0.002   0.013  -0.024  -0.001
 -0.005  -0.001   0.012   0.008   0.013   0.012   0.006   0.009
 -0.002   0.001   0.007  -0.032   0.010  -0.007  -0.022   0.006
  0.002   0.001  -0.006  -0.014  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.003  -0.007   0.003  -0.009  -0.005   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.002  -0.011  -0.014
  0.006   0.001  -0.015  -0.026  -0.003  -0.029  -0.019  -0.002
  0.004   0.001  -0.008   0.044   0.005  -0.004   0.051   0.004
  0.009   0.006  -0.001  -0.014  -0.010  -0.011  -0.015  -0.015
  0.004   0.001  -0.006   0.048  -0.000   0.010   0.052  -0.006
 -0.005  -0.003  -0.000   0.021   0.024   0.007   0.023   0.030
 -0.002  -0.002  -0.001   0.010   0.000   0.013   0.011  -0.002
 -0.007  -0.005  -0.001   0.022   0.018   0.003   0.025   0.026
 -0.012  -0.009  -0.000   0.038   0.007   0.030   0.041   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.001   0.004   0.002   0.000   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.001   1.008   0.003  -0.306   0.114   0.078   0.327  -0.124  -0.086  -0.008   0.003   0.002  -0.231  -0.189   0.233  -0.066
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.306  -0.001   4.215   0.433   0.514  -2.393  -0.465  -0.552   0.057   0.010   0.012  -0.121  -0.079  -0.003  -0.067
  0.000   0.114   0.000   0.433   2.343   0.148  -0.465  -0.384  -0.159   0.010   0.011   0.003  -0.034   0.041   0.038   0.026
  0.000   0.078   0.001   0.514   0.148   2.453  -0.551  -0.159  -0.503   0.012   0.003   0.014   0.072  -0.028  -0.011   0.039
 -0.003   0.327   0.001  -2.393  -0.465  -0.551   2.587   0.499   0.591  -0.061  -0.011  -0.014   0.131   0.086   0.004   0.073
 -0.000  -0.124  -0.000  -0.465  -0.384  -0.159   0.499   0.432   0.172  -0.011  -0.011  -0.004   0.037  -0.045  -0.041  -0.028
 -0.000  -0.086  -0.001  -0.552  -0.159  -0.503   0.591   0.172   0.562  -0.014  -0.004  -0.014  -0.079   0.031   0.012  -0.043
 -0.000  -0.008  -0.000   0.057   0.010   0.012  -0.061  -0.011  -0.014   0.001   0.000   0.000  -0.004  -0.003  -0.001  -0.002
  0.000   0.003   0.000   0.010   0.011   0.003  -0.011  -0.011  -0.004   0.000   0.000   0.000  -0.001   0.002   0.001   0.001
  0.000   0.002   0.000   0.012   0.003   0.014  -0.014  -0.004  -0.014   0.000   0.000   0.000   0.003  -0.001  -0.001   0.001
 -0.001  -0.231   0.001  -0.121  -0.034   0.072   0.131   0.037  -0.079  -0.004  -0.001   0.003   1.981  -0.034   0.045  -0.012
 -0.001  -0.189   0.001  -0.079   0.041  -0.028   0.086  -0.045   0.031  -0.003   0.002  -0.001  -0.034   1.996   0.040  -0.005
  0.001   0.233  -0.001  -0.003   0.038  -0.011   0.004  -0.041   0.012  -0.001   0.001  -0.001   0.045   0.040   1.967   0.014
 -0.000  -0.066   0.000  -0.067   0.026   0.039   0.073  -0.028  -0.043  -0.002   0.001   0.001  -0.012  -0.005   0.014   2.002
  0.002   0.366  -0.002  -0.045   0.019   0.045   0.051  -0.021  -0.049  -0.003   0.001   0.002   0.064   0.056  -0.074   0.015
 -0.001   0.061   0.000   0.031   0.017  -0.002  -0.034  -0.018   0.002   0.001   0.000  -0.000  -0.017   0.008  -0.010   0.001
 -0.001   0.050   0.000   0.021   0.002   0.017  -0.023  -0.002  -0.018   0.001  -0.000   0.000   0.008  -0.019  -0.011  -0.002
  0.001  -0.063  -0.000   0.043   0.001  -0.004  -0.048  -0.002   0.004   0.001   0.000  -0.000  -0.010  -0.011  -0.006  -0.003
 -0.000   0.019   0.000   0.021   0.012   0.011  -0.023  -0.013  -0.012   0.001   0.000   0.000   0.001  -0.002  -0.003  -0.012
  0.001  -0.103  -0.001   0.086   0.001   0.001  -0.095  -0.001  -0.002   0.002   0.000   0.000  -0.016  -0.014   0.018  -0.002
 -0.000   0.008   0.000   0.004   0.002   0.000  -0.005  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.001   0.000
 -0.000   0.007   0.000   0.003   0.001   0.002  -0.003  -0.000  -0.003   0.000   0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.009  -0.000   0.006   0.000  -0.001  -0.007  -0.000   0.001   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
 -0.000   0.003   0.000   0.003   0.002   0.002  -0.003  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.014  -0.000   0.012   0.000   0.000  -0.013  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002  -0.000
  0.000  -0.028  -0.000   0.097   0.012  -0.001  -0.093  -0.012  -0.005   0.002   0.000   0.000  -0.011  -0.005   0.006  -0.002
  0.001  -0.007  -0.000  -0.034  -0.023  -0.023   0.035   0.019   0.020  -0.001  -0.000  -0.000  -0.005  -0.003   0.002  -0.004
  0.000  -0.020  -0.000   0.083  -0.004   0.018  -0.080  -0.001  -0.017   0.002  -0.000   0.000  -0.003  -0.006   0.001  -0.000
 -0.000   0.001   0.000   0.049   0.030   0.015  -0.049  -0.025  -0.015   0.001   0.001   0.000   0.000   0.003  -0.005   0.003
 -0.000  -0.002   0.000   0.018  -0.003   0.013  -0.017   0.001  -0.011   0.000  -0.000   0.000   0.002   0.001  -0.004  -0.005
 -0.001  -0.004  -0.000   0.054   0.033   0.008  -0.053  -0.027  -0.010   0.001   0.001   0.000  -0.000   0.004  -0.000  -0.007
 -0.001  -0.002   0.000   0.079   0.015   0.051  -0.078  -0.016  -0.043   0.002   0.000   0.001   0.006  -0.000   0.002  -0.002
  0.000  -0.001  -0.000   0.009   0.001  -0.002  -0.006  -0.001  -0.001   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003  -0.003  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.000  -0.001  -0.000   0.008  -0.002   0.002  -0.005  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001   0.002   0.000
 -0.000   0.000   0.000   0.004   0.004   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.000
 -0.000  -0.000  -0.000   0.002  -0.001   0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000  -0.001
 -0.000   0.000   0.000   0.007   0.001   0.006  -0.005  -0.001  -0.002   0.000   0.000   0.000  -0.002  -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   0.008  -0.000   0.010   0.002   0.002  -0.011  -0.002  -0.003   0.000   0.000   0.000   0.008   0.000  -0.001   0.004
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.010  -0.000   0.015   0.003   0.002  -0.016  -0.003  -0.002   0.000   0.000   0.000   0.009   0.000  -0.001   0.004
  0.000   0.002  -0.000   0.003   0.000  -0.000  -0.003  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
  0.000   0.002  -0.000   0.002  -0.000  -0.001  -0.002  -0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.000  -0.011   0.000  -0.016  -0.003  -0.002   0.017   0.003   0.003  -0.000  -0.000  -0.000  -0.010  -0.000   0.001  -0.004
 -0.000  -0.002   0.000  -0.003  -0.000  -0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.002
 -0.000  -0.003   0.000  -0.002  -0.000   0.000   0.003   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   0.008  -0.000   0.009   0.001   0.001  -0.010  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.001   0.002
 -0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
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 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
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 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
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 -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  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0042: real time      0.0042
    FORNL :  cpu time      0.2529: real time      0.2535
    STRESS:  cpu time      2.8144: real time      2.8210
    FORCOR:  cpu time      0.4162: real time      0.4172
    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  1005.62066  1005.62066  1005.62066
  Ewald    1453.02647 -1471.07019 -5853.60197  -970.82749   646.01077 -1812.40996
  Hartree 24248.67644 21602.08314 17954.56319  -978.59902   525.27674 -1842.92832
  E(xc)   -4578.83691 -4578.85511 -4577.51985    -0.13478     0.16712    -0.31896
  Local  -41105.24525-35516.56126-27507.85981  1955.53359 -1164.94739  3658.80909
  n-local   451.97264   437.81806   420.70977     2.98195    -2.36426     2.16046
  augment  3757.13742  3750.13466  3759.35438    -1.89482    -1.72674    -1.30935
  Kinetic 14767.84801 14771.30526 14798.26022    -7.17369    -2.39595    -4.01446
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.19947     0.47523    -0.47341    -0.11426     0.02029    -0.01150
  in kB       0.14040     0.33450    -0.33322    -0.08043     0.01428    -0.00809
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2276.24
      direct lattice vectors                 reciprocal lattice vectors
    13.952554641  0.119528094  0.150701527     0.071320371  0.041820730 -0.000664437
    -6.869401466 11.713349220 -0.101504629    -0.000730876  0.084946585  0.000292529
     0.156322109 -0.046384522 13.860022311    -0.000780827  0.000167390  0.072159323

  length of vectors
    13.953880425 13.579452479 13.860981444     0.082680169  0.084950233  0.072163741


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.455E+03 0.111E+03 -.964E+03   0.457E+03 -.101E+03 0.963E+03   -.151E+01 -.106E+02 0.693E+00
   0.244E+03 -.489E+02 0.285E+03   -.242E+03 0.536E+02 -.279E+03   -.217E+01 -.474E+01 -.645E+01
   -.152E+02 -.284E+03 -.244E+03   0.163E+02 0.293E+03 0.252E+03   -.108E+01 -.889E+01 -.741E+01
   -.981E+02 -.207E+03 0.192E+03   0.101E+03 0.211E+03 -.191E+03   -.308E+01 -.456E+01 -.109E+01
   0.882E+03 0.605E+03 0.597E+02   -.888E+03 -.613E+03 -.662E+02   0.651E+01 0.741E+01 0.645E+01
   -.536E+02 -.263E+03 -.289E+03   0.511E+02 0.263E+03 0.290E+03   0.249E+01 -.135E+00 -.882E+00
   0.353E+03 0.894E+02 -.211E+03   -.343E+03 -.972E+02 0.208E+03   -.965E+01 0.781E+01 0.269E+01
   -.159E+02 0.303E+03 0.321E+03   0.677E+01 -.296E+03 -.314E+03   0.910E+01 -.655E+01 -.784E+01
   -.230E+02 0.358E+03 0.246E+03   0.236E+02 -.358E+03 -.243E+03   -.561E+00 -.664E+00 -.223E+01
   -.198E+03 -.150E+03 0.140E+03   0.198E+03 0.142E+03 -.142E+03   0.355E+00 0.782E+01 0.137E+01
   0.438E+02 0.274E+03 0.231E+03   -.339E+02 -.277E+03 -.226E+03   -.988E+01 0.370E+01 -.428E+01
   -.267E+03 0.431E+02 -.284E+03   0.265E+03 -.476E+02 0.277E+03   0.168E+01 0.458E+01 0.712E+01
   0.163E+01 -.272E+03 -.147E+03   -.558E+01 0.269E+03 0.151E+03   0.391E+01 0.271E+01 -.347E+01
   -.432E+02 0.266E+03 0.237E+03   0.377E+02 -.262E+03 -.235E+03   0.547E+01 -.435E+01 -.162E+01
   -.224E+03 -.239E+03 0.200E+03   0.222E+03 0.235E+03 -.203E+03   0.224E+01 0.449E+01 0.314E+01
   -.354E+02 0.263E+03 0.369E+03   0.389E+02 -.268E+03 -.370E+03   -.353E+01 0.452E+01 0.787E-01
   -.181E+03 0.271E+02 -.224E+03   0.180E+03 -.288E+02 0.229E+03   0.987E+00 0.163E+01 -.455E+01
   -.339E+03 0.119E+03 -.229E+03   0.340E+03 -.122E+03 0.221E+03   -.152E+01 0.269E+01 0.805E+01
   0.232E+03 -.187E+02 0.212E+03   -.233E+03 0.206E+02 -.203E+03   0.919E+00 -.193E+01 -.911E+01
   0.254E+03 -.101E+03 0.953E+02   -.253E+03 0.105E+03 -.102E+03   -.169E+01 -.435E+01 0.696E+01
   -.287E+02 -.289E+03 -.236E+03   0.175E+02 0.288E+03 0.237E+03   0.112E+02 0.840E+00 -.107E+01
   0.158E+03 0.194E+03 -.178E+03   -.161E+03 -.186E+03 0.181E+03   0.318E+01 -.765E+01 -.258E+01
   -.313E+02 -.270E+03 -.233E+03   0.345E+02 0.272E+03 0.227E+03   -.321E+01 -.215E+01 0.548E+01
   0.116E+03 0.232E+02 -.730E+02   -.116E+03 -.179E+02 0.723E+02   0.438E+00 -.549E+01 0.735E+00
   0.511E+02 0.149E+03 -.312E+02   -.482E+02 -.155E+03 0.284E+02   -.302E+01 0.589E+01 0.271E+01
   -.663E+02 -.188E+03 -.564E+02   0.695E+02 0.184E+03 0.568E+02   -.332E+01 0.466E+01 -.450E+00
   0.645E+02 -.733E+02 0.110E+03   -.653E+02 0.736E+02 -.108E+03   0.892E+00 -.326E+00 -.199E+01
   0.719E+02 -.115E+03 0.135E+03   -.713E+02 0.116E+03 -.140E+03   -.603E+00 -.125E+01 0.563E+01
   -.630E+02 0.595E+02 -.118E+03   0.647E+02 -.577E+02 0.123E+03   -.179E+01 -.180E+01 -.588E+01
   -.112E+03 0.924E+02 -.109E+03   0.111E+03 -.913E+02 0.106E+03   0.386E+00 -.113E+01 0.244E+01
   -.669E+02 0.102E+03 -.103E+03   0.668E+02 -.103E+03 0.101E+03   0.118E+00 0.120E+01 0.204E+01
   0.954E+02 0.725E+02 0.801E+02   -.100E+03 -.724E+02 -.768E+02   0.526E+01 -.365E-02 -.344E+01
   -.108E+03 -.469E+02 0.901E+02   0.105E+03 0.507E+02 -.882E+02   0.340E+01 -.400E+01 -.201E+01
   -.121E+03 -.380E+02 0.819E+02   0.126E+03 0.358E+02 -.811E+02   -.535E+01 0.226E+01 -.856E+00
   -.113E+03 -.533E+02 0.947E+02   0.114E+03 0.546E+02 -.951E+02   -.631E+00 -.136E+01 0.452E+00
   0.753E+02 -.687E+02 0.111E+03   -.749E+02 0.629E+02 -.116E+03   -.447E+00 0.608E+01 0.483E+01
   0.965E+02 0.691E+02 -.541E+02   -.952E+02 -.698E+02 0.585E+02   -.142E+01 0.761E+00 -.453E+01
   -.963E+02 0.216E+03 -.164E+03   0.131E+03 -.219E+03 0.168E+03   -.351E+02 0.276E+01 -.397E+01
   -.188E+03 0.221E+03 -.847E+02   0.203E+03 -.237E+03 0.791E+02   -.155E+02 0.164E+02 0.567E+01
   0.802E+02 -.157E+03 -.296E+03   -.622E+02 0.167E+03 0.320E+03   -.180E+02 -.983E+01 -.248E+02
   -.123E+03 -.149E+03 0.338E+03   0.148E+03 0.145E+03 -.359E+03   -.250E+02 0.389E+01 0.214E+02
   0.187E+03 0.481E+02 0.324E+03   -.183E+03 -.384E+02 -.352E+03   -.467E+01 -.976E+01 0.279E+02
   -.542E+02 -.419E+02 -.278E+03   0.774E+02 0.566E+02 0.302E+03   -.233E+02 -.148E+02 -.245E+02
   -.965E+02 -.110E+03 0.274E+03   0.126E+03 0.920E+02 -.286E+03   -.300E+02 0.182E+02 0.119E+02
   -.886E+02 -.230E+03 -.231E+03   0.101E+03 0.248E+03 0.237E+03   -.124E+02 -.179E+02 -.562E+01
   0.185E+03 -.202E+03 0.119E+03   -.203E+03 0.218E+03 -.117E+03   0.177E+02 -.163E+02 -.219E+01
   0.170E+03 -.221E+03 0.153E+03   -.185E+03 0.241E+03 -.152E+03   0.149E+02 -.202E+02 -.121E+01
   -.174E+03 -.227E+03 -.401E+03   0.172E+03 0.214E+03 0.436E+03   0.192E+01 0.132E+02 -.351E+02
   -.793E+02 -.156E+03 0.356E+03   0.100E+03 0.144E+03 -.378E+03   -.209E+02 0.126E+02 0.220E+02
   0.892E+02 0.106E+03 -.330E+03   -.110E+03 -.917E+02 0.353E+03   0.213E+02 -.148E+02 -.232E+02
   -.636E+02 0.151E+03 0.259E+03   0.382E+02 -.164E+03 -.276E+03   0.255E+02 0.129E+02 0.165E+02
   0.408E+02 0.131E+03 -.355E+03   -.610E+02 -.122E+03 0.381E+03   0.202E+02 -.861E+01 -.260E+02
   -.166E+03 0.159E+03 0.313E+03   0.161E+03 -.172E+03 -.337E+03   0.506E+01 0.137E+02 0.233E+02
   0.993E+02 0.139E+03 -.315E+03   -.117E+03 -.128E+03 0.339E+03   0.181E+02 -.108E+02 -.236E+02
   -.505E+02 0.147E+03 0.320E+03   0.305E+02 -.161E+03 -.345E+03   0.201E+02 0.133E+02 0.245E+02
   -.101E+02 -.253E+03 -.277E+02   -.635E+00 0.263E+03 0.328E+02   0.108E+02 -.932E+01 -.518E+01
   -.864E+02 -.165E+03 -.171E+03   0.841E+02 0.169E+03 0.183E+03   0.229E+01 -.447E+01 -.118E+02
   0.400E+03 -.727E+02 0.184E+03   -.430E+03 0.606E+02 -.191E+03   0.301E+02 0.122E+02 0.714E+01
   -.112E+03 0.366E+03 -.213E+02   0.135E+03 -.383E+03 0.342E+02   -.232E+02 0.171E+02 -.129E+02
   -.337E+03 -.389E+03 0.556E+02   0.345E+03 0.423E+03 -.540E+02   -.841E+01 -.340E+02 -.167E+01
   0.307E+03 0.162E+03 0.174E+03   -.331E+03 -.193E+03 -.176E+03   0.243E+02 0.314E+02 0.243E+01
   -.178E+03 0.234E+03 0.108E+03   0.216E+03 -.240E+03 -.112E+03   -.377E+02 0.563E+01 0.381E+01
   0.424E+03 -.211E+02 -.193E+03   -.445E+03 0.201E+02 0.207E+03   0.204E+02 0.103E+01 -.143E+02
   -.591E+02 0.421E+03 -.757E+02   0.796E+02 -.440E+03 0.971E+02   -.206E+02 0.190E+02 -.214E+02
   0.179E+01 -.358E+03 0.122E+03   -.201E+02 0.374E+03 -.146E+03   0.184E+02 -.161E+02 0.239E+02
   -.363E+03 0.682E+02 -.288E+02   0.389E+03 -.535E+02 0.166E+02   -.265E+02 -.148E+02 0.122E+02
   0.139E+03 -.396E+03 0.401E+02   -.169E+03 0.413E+03 -.516E+02   0.302E+02 -.169E+02 0.115E+02
   0.722E+02 -.333E+03 0.784E+02   -.984E+02 0.347E+03 -.985E+02   0.264E+02 -.138E+02 0.202E+02
   -.299E+03 -.104E+03 -.214E+03   0.316E+03 0.136E+03 0.224E+03   -.173E+02 -.319E+02 -.967E+01
   -.386E+03 0.345E+02 -.334E+02   0.413E+03 -.154E+02 0.228E+02   -.270E+02 -.191E+02 0.107E+02
   0.306E+03 0.102E+03 -.141E+03   -.294E+03 -.115E+03 0.149E+03   -.123E+02 0.134E+02 -.826E+01
   0.556E+02 0.209E+03 0.110E+03   -.541E+02 -.214E+03 -.119E+03   -.145E+01 0.475E+01 0.837E+01
   0.262E+02 0.171E+03 0.151E+03   -.450E+02 -.160E+03 -.149E+03   0.189E+02 -.109E+02 -.194E+01
   -.796E+02 -.237E+03 -.416E+03   0.891E+02 0.245E+03 0.438E+03   -.954E+01 -.840E+01 -.224E+02
   -.839E+02 -.281E+03 -.406E+03   0.864E+02 0.294E+03 0.425E+03   -.253E+01 -.125E+02 -.195E+02
   0.169E+03 0.138E+03 -.318E+03   -.195E+03 -.120E+03 0.341E+03   0.264E+02 -.175E+02 -.227E+02
   0.239E+02 0.125E+03 0.328E+03   -.480E+02 -.129E+03 -.353E+03   0.241E+02 0.399E+01 0.252E+02
   0.154E+02 -.204E+03 0.393E+03   -.123E+02 0.200E+03 -.424E+03   -.310E+01 0.454E+01 0.310E+02
   0.144E+03 0.392E+03 -.244E+03   -.150E+03 -.391E+03 0.269E+03   0.630E+01 -.124E+01 -.257E+02
   0.615E+02 0.323E+03 0.365E+03   -.651E+02 -.337E+03 -.383E+03   0.363E+01 0.138E+02 0.178E+02
   0.279E+03 0.432E+01 -.289E+03   -.287E+03 -.282E+02 0.314E+03   0.792E+01 0.240E+02 -.253E+02
   -.128E+03 -.110E+03 0.333E+03   0.148E+03 0.878E+02 -.356E+03   -.200E+02 0.226E+02 0.235E+02
   -.195E+03 -.173E+03 0.372E+03   0.218E+03 0.165E+03 -.401E+03   -.230E+02 0.771E+01 0.299E+02
   -.999E+01 -.416E+03 -.244E+03   0.341E+02 0.444E+03 0.257E+03   -.242E+02 -.278E+02 -.132E+02
   0.698E+02 0.294E+03 0.482E+03   -.752E+02 -.308E+03 -.506E+03   0.547E+01 0.141E+02 0.244E+02
   0.210E+03 -.954E+01 0.269E+03   -.208E+03 0.341E+02 -.281E+03   -.211E+01 -.246E+02 0.113E+02
   -.163E+03 0.263E+02 -.374E+03   0.162E+03 -.485E+02 0.399E+03   0.116E+01 0.223E+02 -.251E+02
   0.201E+03 -.705E+02 0.277E+03   -.196E+03 0.985E+02 -.287E+03   -.579E+01 -.281E+02 0.981E+01
   0.216E+03 0.795E+02 0.325E+03   -.216E+03 -.671E+02 -.344E+03   -.254E+00 -.124E+02 0.182E+02
   -.178E+03 0.369E+02 -.296E+03   0.169E+03 -.620E+02 0.309E+03   0.843E+01 0.251E+02 -.136E+02
   -.247E+03 0.535E+02 -.283E+03   0.243E+03 -.763E+02 0.297E+03   0.336E+01 0.228E+02 -.134E+02
   0.144E+03 -.377E+03 -.158E+02   -.149E+03 0.397E+03 0.201E+02   0.475E+01 -.201E+02 -.435E+01
   0.146E+03 -.455E+03 0.187E+02   -.151E+03 0.480E+03 -.215E+02   0.512E+01 -.256E+02 0.283E+01
   0.739E+02 0.206E+03 -.472E+02   -.696E+02 -.214E+03 0.249E+02   -.435E+01 0.833E+01 0.224E+02
   -.886E+02 -.999E+01 -.214E+03   0.817E+02 0.620E+01 0.209E+03   0.688E+01 0.382E+01 0.499E+01
   0.453E+02 0.159E+03 0.289E+01   -.472E+02 -.150E+03 -.303E+02   0.189E+01 -.969E+01 0.276E+02
   0.345E+03 0.315E+03 0.799E+02   -.362E+03 -.328E+03 -.902E+02   0.178E+02 0.121E+02 0.103E+02
   -.311E+03 -.867E+02 -.320E+02   0.329E+03 0.102E+03 0.819E+01   -.178E+02 -.149E+02 0.239E+02
   -.343E+03 -.618E+02 -.384E+02   0.359E+03 0.727E+02 0.141E+02   -.160E+02 -.109E+02 0.244E+02
   0.947E+02 -.140E+03 -.568E+01   -.105E+03 0.131E+03 -.172E+02   0.106E+02 0.906E+01 0.229E+02
   0.311E+03 0.982E+02 0.252E+02   -.330E+03 -.114E+03 -.768E+00   0.194E+02 0.155E+02 -.246E+02
   -.344E+02 0.181E+03 0.145E+02   0.387E+02 -.187E+03 0.116E+02   -.432E+01 0.566E+01 -.262E+02
   0.175E+03 -.171E+03 0.191E+03   -.170E+03 0.185E+03 -.179E+03   -.431E+01 -.150E+02 -.114E+02
   0.310E+03 0.989E+00 0.369E+02   -.340E+03 -.306E+01 -.383E+02   0.300E+02 0.206E+01 0.150E+01
   -.253E+03 0.471E+03 -.875E+02   0.263E+03 -.496E+03 0.960E+02   -.106E+02 0.244E+02 -.860E+01
   -.156E+03 0.456E+03 -.381E+02   0.160E+03 -.479E+03 0.444E+02   -.438E+01 0.235E+02 -.632E+01
   -.202E+03 -.194E+03 0.712E+02   0.216E+03 0.197E+03 -.471E+02   -.145E+02 -.307E+01 -.242E+02
   -.153E+03 -.229E+03 0.634E+02   0.155E+03 0.241E+03 -.399E+02   -.196E+01 -.115E+02 -.235E+02
   -.534E+02 -.779E+02 0.820E+02   0.496E+02 0.642E+02 -.625E+02   0.380E+01 0.137E+02 -.196E+02
 -----------------------------------------------------------------------------------------------
   0.107E+02 0.500E+02 0.117E+02   0.476E-12 -.128E-12 -.448E-12   -.107E+02 -.498E+02 -.120E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.33933      3.91363      7.28799         0.064670      0.018713     -0.084322
     -1.21458      2.60919     12.20421        -0.000077     -0.015563      0.002366
     -1.54181      2.69845      1.43891        -0.017680     -0.003841     -0.002941
      3.27580      7.78124      7.66718         0.014395     -0.004821     -0.007477
      3.19785      2.86558      5.85430         0.044438      0.065417     -0.037098
     -1.21943     10.48692     10.67895         0.010346     -0.027349      0.033897
      5.26875      9.18204      1.59398         0.007637      0.004278      0.007731
      8.43777      1.46997      3.03457        -0.036086     -0.002561     -0.016150
      8.75510      8.96838     12.56991         0.025993     -0.018357     -0.000747
     -3.72811     11.48673     12.47291        -0.008614     -0.010050     -0.007130
      5.68642      8.92478     12.37661         0.018405     -0.019246     -0.003370
      8.43058      9.20710      1.64247        -0.007188      0.011281      0.008905
      1.51227      2.68733      1.62421        -0.028575     -0.003432      0.027946
     -1.29166      5.16619      7.48281         0.005250     -0.008274     -0.005459
      9.91107      4.15512      3.19102        -0.014572     -0.001296      0.007505
      5.49661      1.32474      2.83358        -0.015233      0.058175     -0.043637
      1.78212      5.17887     10.80209        -0.007040     -0.006835     -0.008400
      8.68516      1.23702      6.08559         0.018511      0.010189     -0.015835
     -1.30366     10.51181      7.71722         0.012758     -0.011492      0.014396
      5.43995      6.72836      3.39484         0.005691     -0.017941     -0.013380
      1.83639     10.52701     10.79216         0.003135     -0.006025      0.011726
     -2.72451      7.83787     10.54989        -0.020104     -0.009660      0.015091
      8.73547      6.62070      6.35083        -0.002925     -0.021891      0.000300
     -1.27877      5.14496     10.70235         0.007898      0.001791      0.026213
      5.64051      1.21763      6.06682         0.053038      0.079616     -0.126385
      5.82078      6.81382      6.64552         0.002498     -0.000082      0.011681
     -2.80151      7.75096      7.46575        -0.028625     -0.038318     -0.006918
      3.86654      3.98324      2.99479         0.013323     -0.036086     -0.025765
      3.28992      7.81943     10.83649         0.041877      0.003367      0.019745
     10.22504      4.01129      6.32662        -0.009979      0.014997      0.003428
      3.03761      0.06156      1.78241         0.043307      0.069403      0.016459
      1.80932      5.12100      7.54984         0.033420      0.020182      0.043168
      1.81609     10.36499      7.59966         0.014402      0.004458      0.027780
      1.82402      2.51038     12.25131        -0.010175     -0.018329      0.012072
      8.43629      6.65594      3.19442         0.008953     -0.034238      0.009085
      4.30436     11.76020     12.17359        -0.061899     -0.012584     -0.007753
     10.89399      0.24026      1.44673        -0.040392      0.031819      0.027774
     12.13019      1.13562      1.54829        -0.021271     -0.019774      0.002982
     -1.35327      8.87879     10.41321         0.005766      0.028682     -0.010400
      0.12506      5.34776     11.27952        -0.019823     -0.008706      0.014870
     -1.71712      6.75792      6.98317        -0.031602      0.024173     -0.019363
      2.52970      6.42353      7.07057         0.024490      0.027091     -0.017701
      6.99575      1.57773      6.65371        -0.052454     -0.014855     -0.007462
      5.28185     10.65555     11.96869         0.015039     -0.039676      0.002735
      6.76274      9.68998      1.75994         0.026433      0.022206      0.004459
     -5.10034     10.47429     12.53836         0.013365      0.008872      0.001034
      8.59503      3.04713      3.15644         0.010391      0.012665     -0.001886
      5.60615      5.63926      7.57288        -0.074598      0.062909      0.031798
      4.79239      2.91097      2.45993        -0.001424      0.002175     -0.027812
      2.42127      8.95284     11.32864         0.010311     -0.025179     -0.000114
      0.36244     10.13722      7.27907        -0.010960     -0.012825     -0.003251
      9.26789      5.04613      6.95558         0.001457      0.005007      0.016120
      0.32096      2.30865     11.78009        -0.003673     -0.024366     -0.020677
      2.12632      1.20739      2.28520         0.021062     -0.041519      0.027136
      7.00356      6.39071      2.70413         0.004333     -0.010025     -0.013120
     11.22425      3.52458      2.30462        -0.004914     -0.000160     -0.007975
     -2.31369     10.99968     11.70491         0.006007     -0.008349      0.006385
     -1.81435      3.76700     11.23681         0.002616     -0.004247     -0.004162
     11.58723      4.06082      7.04714         0.015969      0.004799      0.023905
      4.80007      7.91246      7.16096         0.017191      0.030627     -0.035959
     -1.77730     11.60900      6.39906         0.005415     -0.004445     -0.016856
      4.73964      8.00837     11.16893        -0.054421     -0.020166     -0.014172
      4.78599      8.16316      2.73466         0.026118      0.017441      0.022314
      4.33076      0.07759      2.61229        -0.043923      0.002184     -0.029205
     -4.00195      7.66547      6.52931         0.022883      0.020646      0.016331
      2.36546      3.72191     11.50240        -0.009151     -0.000475      0.003124
      2.50474      3.95538      2.34070        -0.074115     -0.011387     -0.030632
      3.04707     11.70156     11.35565         0.021498     -0.009641      0.017107
      8.81659      8.10481      2.98174         0.001503      0.005320      0.003822
      2.39922     11.56215      6.88318        -0.007737     -0.013036      0.004532
      2.62106      3.92524      6.97555         0.030400      0.000866     -0.000741
     -4.08741      8.30303     11.40228         0.002962     -0.008135     -0.002496
      9.68176      0.87955      2.05579         0.040170     -0.039843     -0.014933
     -0.11581      2.90320      2.07486        -0.029175     -0.008011      0.039930
      0.26105     10.83933     11.24548        -0.019424     -0.008209     -0.001736
     -2.21117      6.21995     11.14829         0.009866     -0.012704      0.006761
      0.42211      5.03454      6.97898        -0.030695      0.017925     -0.028302
      2.54192      9.07488      7.05201        -0.004561      0.011332     -0.016755
      4.57982      2.31081      6.68799         0.084318      0.005159      0.001749
      7.28542      8.58654     12.01891        -0.018603     -0.009100     -0.016581
      4.28781     10.58516      1.90481         0.001781     -0.011748      0.020912
      2.59015      1.30400     11.82875         0.000324     -0.007523     -0.015529
      9.41825      5.69705      2.52481        -0.006957      0.012396     -0.004081
      7.21818      7.36698      6.85744        -0.025206     -0.038703      0.020596
      7.08573      1.04662      2.29572        -0.005713      0.031835     -0.009158
     -2.26130      9.15272      7.33478         0.000256      0.005445     -0.004754
      2.76241      6.48791     11.34085         0.001030      0.004865     -0.002774
      4.44611      5.35781      2.92595         0.023256      0.097407     -0.021269
     11.85144      1.40620     11.99941         0.006070      0.010844      0.008886
     -4.51593     10.45784      1.90038        -0.009509     -0.026778      0.012798
      9.64205      2.61349      6.53152        -0.014900     -0.014634      0.013838
     -1.37824      3.03635     13.71233         0.023626     -0.007848      0.000370
     -1.39766     11.23786      9.23540        -0.003307      0.015480     -0.024427
     -1.17503      4.97839      9.19766         0.009722      0.010141      0.008885
      3.15011      7.73024      9.26178         0.014003      0.006340     -0.002198
      5.55079      1.46946      4.59616         0.026076      0.007724      0.149767
      4.86578      8.77361      0.09743         0.015768     -0.006378      0.012217
      3.41169      0.35663      0.33888        -0.025241      0.016038      0.032049
     10.47373      4.31433      4.86049        -0.005716      0.004007      0.000894
      5.47146      6.59102      5.17856         0.015273     -0.029026      0.014174
     -3.20802      7.39498      8.88388         0.005699     -0.011010     -0.033903
      1.88990      5.03781      9.04781        -0.013839      0.025381     -0.012907
      3.63506      3.71632      4.55857         0.006187     -0.007663      0.057161
     10.66387      0.08580     13.77574        -0.009556     -0.021531      0.008788
      8.82148      8.40471      0.19190        -0.008789     -0.014508     -0.008213
      8.64898      0.75751      4.45431        -0.025984      0.000125      0.009104
      2.13566     10.45820      9.07023        -0.005787     -0.018454     -0.040734
      1.80423      2.78359     13.74086        -0.028387     -0.039286      0.008678
      8.44872      6.32977      4.69213        -0.007996     -0.013603     -0.018477
 -----------------------------------------------------------------------------------
    total drift:                                0.073246      0.140263     -0.269781


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.95271610 eV

  energy  without entropy=    -1003.95271610  energy(sigma->0) =    -1003.95271610
 
 d Force = 0.5079632E-05[ 0.420E-05, 0.596E-05]  d Energy = 0.1764130E-04-0.126E-04
 d Force = 0.1491840E-01[ 0.149E-01, 0.149E-01]  d Ewald  = 0.2050456E-01-0.559E-02


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


    POTLOK:  cpu time      2.3056: real time      2.3135


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


 stress matrix after NEB project (eV)
      0.19947     -0.11552     -0.01150
     -0.11426      0.47523      0.02225
     -0.01008      0.02029     -0.47341
  FORCES: max atom, RMS     0.158508    0.044673
  FORCE total and by dimension    0.466401    0.149767
  Stress total and by dimension    0.719227    0.475225


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


    WAVPRE:  cpu time      0.0184: real time      0.0187
    FEWALD:  cpu time      0.0021: real time      0.0021
    GENKIN:  cpu time      0.0030: real time      0.0030

 real space projection operators:
  total allocation   :      44161.02 KBytes
  max/ min on nodes  :       1647.80        973.88

    ORTHCH:  cpu time      0.1618: real time      0.1622
    POTLOK:  cpu time      2.3104: real time      2.3159
    EDDIAG:  cpu time      0.4830: real time      0.4842
     LOOP+:  cpu time     48.1666: real time     48.2875


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      2.5994: real time      2.6056
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6074: real time      2.6135

 eigenvalue-minimisations  :  3030
 total energy-change (2. order) :-0.1296059E-04  (-0.1881675E-04)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1257332 magnetization       0.0572010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62277320
  Ewald energy   TEWEN  =     -5871.32287227
  -Hartree energ DENC   =    -63805.35139174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.18342322
  PAW double counting   =     84662.80790191   -92097.37828870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.79110966
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95272242 eV

  energy without entropy =    -1003.95272242  energy(sigma->0) =    -1003.95272242


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




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


    TRIAL :  cpu time      1.8695: real time      1.8740
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8706: real time      1.8755

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.7056224E-06  (-0.7049690E-06)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1257332 magnetization       0.0572010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62277320
  Ewald energy   TEWEN  =     -5871.32287227
  -Hartree energ DENC   =    -63805.35139174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.18342322
  PAW double counting   =     84662.80790191   -92097.37828870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.79111036
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95272312 eV

  energy without entropy =    -1003.95272312  energy(sigma->0) =    -1003.95272312


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




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


    TRIAL :  cpu time      1.6715: real time      1.6760
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6725: real time      1.6773

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1431908E-06  (-0.1435242E-06)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1257332 magnetization       0.0572010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62277320
  Ewald energy   TEWEN  =     -5871.32287227
  -Hartree energ DENC   =    -63805.35139174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.18342322
  PAW double counting   =     84662.80790191   -92097.37828870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.79111051
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95272327 eV

  energy without entropy =    -1003.95272327  energy(sigma->0) =    -1003.95272327


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




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


    TRIAL :  cpu time      1.5833: real time      1.5876
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5846: real time      1.5890

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.6145274E-07  (-0.6142920E-07)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1257332 magnetization       0.0572010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62277320
  Ewald energy   TEWEN  =     -5871.32287227
  -Hartree energ DENC   =    -63805.35139174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.18342322
  PAW double counting   =     84662.80790191   -92097.37828870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.79111057
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95272333 eV

  energy without entropy =    -1003.95272333  energy(sigma->0) =    -1003.95272333


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




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


    TRIAL :  cpu time      1.4774: real time      1.4811
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1304: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time      1.6088: real time      1.6132

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) :-0.3982859E-07  (-0.4052069E-07)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1254020 magnetization       0.0572093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62277320
  Ewald energy   TEWEN  =     -5871.32287227
  -Hartree energ DENC   =    -63805.35139174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.18342322
  PAW double counting   =     84662.80790191   -92097.37828870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.79111061
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95272337 eV

  energy without entropy =    -1003.95272337  energy(sigma->0) =    -1003.95272337


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4527: real time      0.4540
    SETDIJ:  cpu time      1.8069: real time      1.8116
    TRIAL :  cpu time      1.7104: real time      1.7153
    CORREC:  cpu time      3.0875: real time      3.0957
    CHARGE:  cpu time      0.1315: real time      0.1321
    --------------------------------------------
      LOOP:  cpu time      7.1902: real time      7.2098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1087326E-04  (-0.2126162E-06)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1255015 magnetization       0.0572090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62277320
  Ewald energy   TEWEN  =     -5871.32287227
  -Hartree energ DENC   =    -63805.24948126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.18153463
  PAW double counting   =     84662.56453967   -92097.13120602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.89484204
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95271250 eV

  energy without entropy =    -1003.95271250  energy(sigma->0) =    -1003.95271250


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4491: real time      0.4501
    SETDIJ:  cpu time      1.7939: real time      1.7985
    TRIAL :  cpu time      1.7204: real time      1.7252
    CORREC:  cpu time      3.0853: real time      3.0936
    EDDIAG:  cpu time      0.4737: real time      0.4748
    CHARGE:  cpu time      0.1298: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time      7.6531: real time      7.6735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1644221E-06  (-0.2565553E-07)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1254824 magnetization       0.0572086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.62277320
  Ewald energy   TEWEN  =     -5871.32287227
  -Hartree energ DENC   =    -63805.27186957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.18237157
  PAW double counting   =     84662.58984174   -92097.16719377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.86260516
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95271266 eV

  energy without entropy =    -1003.95271266  energy(sigma->0) =    -1003.95271266


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


  average scaling for gradient   0.8808


 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 -88.1806       2 -54.1694       3 -52.7435       4 -54.7601       5 -54.9693
       6 -50.7995       7 -51.9236       8 -52.1897       9 -50.2277      10-103.8963
      11-104.7006      12-103.9477      13-105.4081      14-106.1244      15-104.6846
      16-105.4370      17-106.3215      18-105.7565      19-105.0655      20-105.3957
      21-105.3933      22-104.1934      23-105.4652      24 -85.2883      25 -85.8068
      26 -85.1877      27 -84.4146      28 -85.4122      29 -85.4523      30 -84.8117
      31 -84.0897      32 -86.6226      33 -85.3852      34 -85.1674      35 -84.0454
      36 -86.0381      37 -86.1543      38-126.3449      39-122.9491      40-125.6076
      41-124.9566      42-127.2595      43-125.9576      44-125.5860      45-123.2469
      46-122.4533      47-123.6529      48-125.1955      49-125.4344      50-125.4289
      51-125.3778      52-125.0127      53-126.3170      54-124.6077      55-124.4579
      56-124.0280      57-122.7005      58-126.2920      59-125.1803      60-126.4426
      61-125.6441      62-125.2153      63-123.6703      64-124.5232      65-124.7425
      66-125.4412      67-125.3516      68-125.7502      69-124.1134      70-125.4322
      71-127.4380      72-122.4871      73-126.2424      74-124.1885      75-123.1466
      76-124.9507      77-126.3057      78-126.5390      79-127.6497      80-122.5868
      81-125.9889      82-124.8000      83-124.2791      84-125.2401      85-123.8342
      86-124.8087      87-125.6763      88-125.3402      89-126.8677      90-124.2733
      91-125.2016      92-125.6104      93-123.0900      94-125.5986      95-126.7795
      96-125.8237      97-123.5648      98-124.2380      99-124.8040     100-125.4077
     101-124.4578     102-126.4844     103-126.8551     104-127.2584     105-122.2215
     106-123.9648     107-125.4983     108-125.4055     109-124.5947
 
 
 
 E-fermi :  -0.7525     XC(G=0):  -6.7262     alpha+bet : -6.1782

 Fermi energy:        -0.7525314380

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9180      1.00000
      2    -140.7129      1.00000
      3    -140.1172      1.00000
      4    -138.6765      1.00000
      5    -138.1222      1.00000
      6    -137.8611      1.00000
      7    -136.7350      1.00000
      8    -136.1574      1.00000
      9    -115.5317      1.00000
     10    -107.1452      1.00000
     11    -106.9493      1.00000
     12    -106.5814      1.00000
     13    -106.2907      1.00000
     14    -106.2564      1.00000
     15    -106.2316      1.00000
     16    -106.2207      1.00000
     17    -106.2141      1.00000
     18    -105.8870      1.00000
     19    -105.5235      1.00000
     20    -105.5085      1.00000
     21    -105.0154      1.00000
     22    -104.7702      1.00000
     23    -104.7160      1.00000
     24     -95.1801      1.00000
     25     -95.1508      1.00000
     26     -95.1291      1.00000
     27     -94.9569      1.00000
     28     -94.9283      1.00000
     29     -94.9152      1.00000
     30     -94.3528      1.00000
     31     -94.3375      1.00000
     32     -94.3120      1.00000
     33     -92.9501      1.00000
     34     -92.8878      1.00000
     35     -92.8317      1.00000
     36     -92.4095      1.00000
     37     -92.3064      1.00000
     38     -92.2963      1.00000
     39     -92.1562      1.00000
     40     -92.0400      1.00000
     41     -92.0348      1.00000
     42     -90.9577      1.00000
     43     -90.9508      1.00000
     44     -90.9406      1.00000
     45     -90.3829      1.00000
     46     -90.3721      1.00000
     47     -90.3644      1.00000
     48     -71.5718      1.00000
     49     -71.3775      1.00000
     50     -71.3604      1.00000
     51     -66.9019      1.00000
     52     -66.8696      1.00000
     53     -66.8511      1.00000
     54     -66.7113      1.00000
     55     -66.6693      1.00000
     56     -66.6504      1.00000
     57     -66.3408      1.00000
     58     -66.3109      1.00000
     59     -66.2775      1.00000
     60     -66.0481      1.00000
     61     -66.0412      1.00000
     62     -66.0075      1.00000
     63     -65.9973      1.00000
     64     -65.9864      1.00000
     65     -65.9854      1.00000
     66     -65.9849      1.00000
     67     -65.9733      1.00000
     68     -65.9690      1.00000
     69     -65.9663      1.00000
     70     -65.9553      1.00000
     71     -65.9296      1.00000
     72     -65.9273      1.00000
     73     -65.9070      1.00000
     74     -65.8844      1.00000
     75     -65.6541      1.00000
     76     -65.6297      1.00000
     77     -65.5619      1.00000
     78     -65.3068      1.00000
     79     -65.2584      1.00000
     80     -65.2557      1.00000
     81     -65.2315      1.00000
     82     -65.2228      1.00000
     83     -65.1887      1.00000
     84     -64.7897      1.00000
     85     -64.7508      1.00000
     86     -64.6911      1.00000
     87     -64.5326      1.00000
     88     -64.5033      1.00000
     89     -64.4895      1.00000
     90     -64.4603      1.00000
     91     -64.4518      1.00000
     92     -64.3936      1.00000
     93     -25.9312      1.00000
     94     -25.9170      1.00000
     95     -25.4369      1.00000
     96     -25.0818      1.00000
     97     -24.9483      1.00000
     98     -24.8179      1.00000
     99     -24.7663      1.00000
    100     -24.7608      1.00000
    101     -24.6433      1.00000
    102     -24.5200      1.00000
    103     -24.0668      1.00000
    104     -24.0167      1.00000
    105     -23.8069      1.00000
    106     -23.6890      1.00000
    107     -23.6174      1.00000
    108     -23.4764      1.00000
    109     -23.4533      1.00000
    110     -23.4052      1.00000
    111     -23.1848      1.00000
    112     -23.1112      1.00000
    113     -23.0680      1.00000
    114     -23.0504      1.00000
    115     -22.9681      1.00000
    116     -22.9378      1.00000
    117     -22.8008      1.00000
    118     -22.7847      1.00000
    119     -22.6267      1.00000
    120     -22.5596      1.00000
    121     -22.5196      1.00000
    122     -22.5130      1.00000
    123     -22.4218      1.00000
    124     -22.2971      1.00000
    125     -22.2840      1.00000
    126     -22.1633      1.00000
    127     -22.1103      1.00000
    128     -22.1021      1.00000
    129     -22.0622      1.00000
    130     -22.0531      1.00000
    131     -21.9665      1.00000
    132     -21.9508      1.00000
    133     -21.9013      1.00000
    134     -21.8770      1.00000
    135     -21.7431      1.00000
    136     -21.7151      1.00000
    137     -21.7107      1.00000
    138     -21.6216      1.00000
    139     -21.4889      1.00000
    140     -21.4563      1.00000
    141     -21.3523      1.00000
    142     -21.1570      1.00000
    143     -21.1280      1.00000
    144     -21.0903      1.00000
    145     -21.0408      1.00000
    146     -21.0109      1.00000
    147     -20.9281      1.00000
    148     -20.9067      1.00000
    149     -20.8338      1.00000
    150     -20.8163      1.00000
    151     -20.5348      1.00000
    152     -20.3519      1.00000
    153     -20.3327      1.00000
    154     -20.1075      1.00000
    155     -19.8740      1.00000
    156     -19.8492      1.00000
    157     -19.7530      1.00000
    158     -19.4724      1.00000
    159     -19.2640      1.00000
    160     -19.0911      1.00000
    161     -18.9368      1.00000
    162     -18.6942      1.00000
    163     -18.5686      1.00000
    164     -18.4105      1.00000
    165     -14.4915      1.00000
    166     -14.4363      1.00000
    167     -13.6064      1.00000
    168     -13.2736      1.00000
    169     -12.8364      1.00000
    170     -12.5092      1.00000
    171     -12.4007      1.00000
    172     -12.2731      1.00000
    173     -12.0296      1.00000
    174     -11.9197      1.00000
    175     -11.6022      1.00000
    176     -11.5583      1.00000
    177     -11.4321      1.00000
    178     -11.1886      1.00000
    179     -11.1382      1.00000
    180     -11.0579      1.00000
    181     -10.8081      1.00000
    182     -10.5886      1.00000
    183     -10.5190      1.00000
    184     -10.4673      1.00000
    185     -10.4432      1.00000
    186     -10.2565      1.00000
    187     -10.2360      1.00000
    188     -10.1196      1.00000
    189      -9.9510      1.00000
    190      -9.8660      1.00000
    191      -9.7742      1.00000
    192      -9.7428      1.00000
    193      -9.6677      1.00000
    194      -9.6283      1.00000
    195      -9.5338      1.00000
    196      -9.4734      1.00000
    197      -9.3887      1.00000
    198      -9.3446      1.00000
    199      -9.2328      1.00000
    200      -9.1480      1.00000
    201      -9.0619      1.00000
    202      -8.9657      1.00000
    203      -8.9181      1.00000
    204      -8.8554      1.00000
    205      -8.7835      1.00000
    206      -8.7410      1.00000
    207      -8.7071      1.00000
    208      -8.6665      1.00000
    209      -8.4988      1.00000
    210      -8.4811      1.00000
    211      -8.4170      1.00000
    212      -8.3274      1.00000
    213      -8.3097      1.00000
    214      -8.2792      1.00000
    215      -8.1954      1.00000
    216      -8.0973      1.00000
    217      -8.0434      1.00000
    218      -8.0092      1.00000
    219      -7.9424      1.00000
    220      -7.9016      1.00000
    221      -7.8797      1.00000
    222      -7.8048      1.00000
    223      -7.7100      1.00000
    224      -7.6414      1.00000
    225      -7.6291      1.00000
    226      -7.5561      1.00000
    227      -7.4871      1.00000
    228      -7.4513      1.00000
    229      -7.3380      1.00000
    230      -7.2846      1.00000
    231      -7.2615      1.00000
    232      -7.2169      1.00000
    233      -7.2011      1.00000
    234      -7.1354      1.00000
    235      -7.0561      1.00000
    236      -7.0197      1.00000
    237      -6.9629      1.00000
    238      -6.9512      1.00000
    239      -6.8391      1.00000
    240      -6.7781      1.00000
    241      -6.7266      1.00000
    242      -6.6680      1.00000
    243      -6.6131      1.00000
    244      -6.5540      1.00000
    245      -6.5125      1.00000
    246      -6.4706      1.00000
    247      -6.4384      1.00000
    248      -6.4164      1.00000
    249      -6.3662      1.00000
    250      -6.3108      1.00000
    251      -6.2933      1.00000
    252      -6.2343      1.00000
    253      -6.2214      1.00000
    254      -6.1860      1.00000
    255      -6.1355      1.00000
    256      -6.1169      1.00000
    257      -6.0852      1.00000
    258      -6.0806      1.00000
    259      -6.0314      1.00000
    260      -5.9721      1.00000
    261      -5.9384      1.00000
    262      -5.8809      1.00000
    263      -5.8655      1.00000
    264      -5.8387      1.00000
    265      -5.7789      1.00000
    266      -5.7446      1.00000
    267      -5.7162      1.00000
    268      -5.6814      1.00000
    269      -5.6541      1.00000
    270      -5.6434      1.00000
    271      -5.6224      1.00000
    272      -5.5879      1.00000
    273      -5.5423      1.00000
    274      -5.5256      1.00000
    275      -5.5104      1.00000
    276      -5.4889      1.00000
    277      -5.4828      1.00000
    278      -5.4620      1.00000
    279      -5.4081      1.00000
    280      -5.3809      1.00000
    281      -5.3531      1.00000
    282      -5.3348      1.00000
    283      -5.3165      1.00000
    284      -5.2859      1.00000
    285      -5.2618      1.00000
    286      -5.2334      1.00000
    287      -5.2010      1.00000
    288      -5.1809      1.00000
    289      -5.1428      1.00000
    290      -5.1186      1.00000
    291      -5.0919      1.00000
    292      -5.0481      1.00000
    293      -5.0037      1.00000
    294      -4.9744      1.00000
    295      -4.9581      1.00000
    296      -4.9251      1.00000
    297      -4.9113      1.00000
    298      -4.8889      1.00000
    299      -4.8715      1.00000
    300      -4.8407      1.00000
    301      -4.8170      1.00000
    302      -4.7877      1.00000
    303      -4.7562      1.00000
    304      -4.7315      1.00000
    305      -4.6973      1.00000
    306      -4.6597      1.00000
    307      -4.6013      1.00000
    308      -4.5788      1.00000
    309      -4.5620      1.00000
    310      -4.4914      1.00000
    311      -4.4860      1.00000
    312      -4.4380      1.00000
    313      -4.3864      1.00000
    314      -4.3813      1.00000
    315      -4.3446      1.00000
    316      -4.3285      1.00000
    317      -4.2871      1.00000
    318      -4.2691      1.00000
    319      -4.2400      1.00000
    320      -4.2326      1.00000
    321      -4.1910      1.00000
    322      -4.1515      1.00000
    323      -4.1426      1.00000
    324      -4.1376      1.00000
    325      -4.1021      1.00000
    326      -4.0992      1.00000
    327      -4.0909      1.00000
    328      -4.0536      1.00000
    329      -4.0072      1.00000
    330      -3.9805      1.00000
    331      -3.9584      1.00000
    332      -3.8821      1.00000
    333      -3.8465      1.00000
    334      -3.8116      1.00000
    335      -3.7873      1.00000
    336      -3.7593      1.00000
    337      -3.7389      1.00000
    338      -3.7253      1.00000
    339      -3.6783      1.00000
    340      -3.6631      1.00000
    341      -3.6553      1.00000
    342      -3.6156      1.00000
    343      -3.5801      1.00000
    344      -3.5255      1.00000
    345      -3.4911      1.00000
    346      -3.4539      1.00000
    347      -3.4255      1.00000
    348      -3.3731      1.00000
    349      -3.3343      1.00000
    350      -3.3022      1.00000
    351      -3.2676      1.00000
    352      -3.1248      1.00000
    353      -3.0914      1.00000
    354      -3.0874      1.00000
    355      -3.0509      1.00000
    356      -2.9872      1.00000
    357      -2.9513      1.00000
    358      -2.9386      1.00000
    359      -2.8958      1.00000
    360      -2.8807      1.00000
    361      -2.8459      1.00000
    362      -2.8258      1.00000
    363      -2.7985      1.00000
    364      -2.7622      1.00000
    365      -2.7223      1.00000
    366      -2.6603      1.00000
    367      -2.6506      1.00000
    368      -2.5882      1.00000
    369      -2.5416      1.00000
    370      -2.4917      1.00000
    371      -2.4638      1.00000
    372      -2.3748      1.00000
    373      -2.2533      1.00000
    374      -2.1839      1.00000
    375      -2.0340      1.00000
    376      -1.9362      1.00000
    377      -1.8941      1.00000
    378      -1.8103      1.00000
    379      -1.7394      1.00000
    380      -1.7139      1.00000
    381      -1.6272      1.00000
    382      -1.4816      1.00000
    383      -1.4355      1.00000
    384      -1.4077      1.00000
    385      -1.2112      1.00000
    386      -1.0680      1.00000
    387       3.1050      0.00000
    388       3.4667      0.00000
    389       3.9536      0.00000
    390       4.1414      0.00000
    391       4.3287      0.00000
    392       4.4211      0.00000
    393       4.6355      0.00000
    394       4.7310      0.00000
    395       4.8894      0.00000
    396       4.9130      0.00000
    397       5.1256      0.00000
    398       5.2042      0.00000
    399       5.3155      0.00000
    400       5.3728      0.00000
    401       5.4621      0.00000
    402       5.5169      0.00000
    403       5.5915      0.00000
    404       5.6697      0.00000
    405       5.7442      0.00000
    406       5.8033      0.00000
    407       5.9060      0.00000
    408       5.9307      0.00000
    409       5.9740      0.00000
    410       6.0476      0.00000
    411       6.0721      0.00000
    412       6.1060      0.00000
    413       6.1505      0.00000
    414       6.1926      0.00000
    415       6.2942      0.00000
    416       6.3557      0.00000
    417       6.3739      0.00000
    418       6.4590      0.00000
    419       6.5120      0.00000
    420       6.5492      0.00000
    421       6.5725      0.00000
    422       6.5897      0.00000
    423       6.6430      0.00000
    424       6.6748      0.00000
    425       6.7017      0.00000
    426       6.7313      0.00000
    427       6.8104      0.00000
    428       6.8755      0.00000
    429       6.9114      0.00000
    430       6.9268      0.00000
    431       6.9531      0.00000
    432       6.9863      0.00000
    433       7.0386      0.00000
    434       7.0826      0.00000
    435       7.0925      0.00000
    436       7.1241      0.00000
    437       7.1629      0.00000
    438       7.1911      0.00000
    439       7.2425      0.00000
    440       7.2774      0.00000
    441       7.3318      0.00000
    442       7.3566      0.00000
    443       7.3765      0.00000
    444       7.4352      0.00000
    445       7.4887      0.00000
    446       7.5207      0.00000
    447       7.5248      0.00000
    448       7.5488      0.00000
    449       7.5846      0.00000
    450       7.6120      0.00000
    451       7.6312      0.00000
    452       7.6562      0.00000
    453       7.6719      0.00000
    454       7.7131      0.00000
    455       7.7494      0.00000
    456       7.7694      0.00000
    457       7.7878      0.00000
    458       7.8204      0.00000
    459       7.8310      0.00000
    460       7.8587      0.00000
    461       7.8936      0.00000
    462       7.9240      0.00000
    463       7.9442      0.00000
    464       7.9810      0.00000
    465       8.0017      0.00000
    466       8.0402      0.00000
    467       8.0959      0.00000
    468       8.1261      0.00000
    469       8.1383      0.00000
    470       8.1506      0.00000
    471       8.1640      0.00000
    472       8.2147      0.00000
    473       8.2567      0.00000
    474       8.2735      0.00000
    475       8.3105      0.00000
    476       8.3437      0.00000
    477       8.3630      0.00000
    478       8.3927      0.00000
    479       8.4258      0.00000
    480       8.4435      0.00000
    481       8.4575      0.00000
    482       8.4826      0.00000
    483       8.5095      0.00000
    484       8.5301      0.00000
    485       8.5534      0.00000
    486       8.5985      0.00000
    487       8.6823      0.00000
    488       8.7070      0.00000
    489       8.7226      0.00000
    490       8.7496      0.00000
    491       8.7666      0.00000
    492       8.8149      0.00000
    493       8.8645      0.00000
    494       8.8898      0.00000
    495       8.9159      0.00000
    496       8.9415      0.00000
    497       8.9748      0.00000
    498       9.0109      0.00000
    499       9.0407      0.00000
    500       9.0697      0.00000
    501       9.0941      0.00000
    502       9.1326      0.00000
    503       9.1936      0.00000
    504       9.2393      0.00000
    505       9.2542      0.00000
    506       9.2870      0.00000
    507       9.3312      0.00000
    508       9.3590      0.00000
    509       9.4037      0.00000
    510       9.4340      0.00000
    511       9.4500      0.00000
    512       9.4948      0.00000
    513       9.5655      0.00000
    514       9.5790      0.00000
    515       9.6224      0.00000
    516       9.6498      0.00000
    517       9.6527      0.00000
    518       9.7002      0.00000
    519       9.7614      0.00000
    520       9.7725      0.00000
 Fermi energy:        -0.7525314380

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8232      1.00000
      2    -140.7129      1.00000
      3    -140.1171      1.00000
      4    -138.6765      1.00000
      5    -138.1223      1.00000
      6    -137.8611      1.00000
      7    -136.7350      1.00000
      8    -136.1574      1.00000
      9    -115.5280      1.00000
     10    -107.1452      1.00000
     11    -106.9493      1.00000
     12    -106.5813      1.00000
     13    -106.2907      1.00000
     14    -106.2565      1.00000
     15    -106.2316      1.00000
     16    -106.2207      1.00000
     17    -106.2141      1.00000
     18    -105.8870      1.00000
     19    -105.5235      1.00000
     20    -105.5085      1.00000
     21    -105.0154      1.00000
     22    -104.7702      1.00000
     23    -104.7160      1.00000
     24     -95.0459      1.00000
     25     -95.0278      1.00000
     26     -94.9606      1.00000
     27     -94.9568      1.00000
     28     -94.9282      1.00000
     29     -94.9151      1.00000
     30     -94.3528      1.00000
     31     -94.3375      1.00000
     32     -94.3121      1.00000
     33     -92.9501      1.00000
     34     -92.8878      1.00000
     35     -92.8317      1.00000
     36     -92.4095      1.00000
     37     -92.3064      1.00000
     38     -92.2963      1.00000
     39     -92.1562      1.00000
     40     -92.0400      1.00000
     41     -92.0348      1.00000
     42     -90.9577      1.00000
     43     -90.9508      1.00000
     44     -90.9406      1.00000
     45     -90.3829      1.00000
     46     -90.3721      1.00000
     47     -90.3644      1.00000
     48     -71.5676      1.00000
     49     -71.3771      1.00000
     50     -71.3535      1.00000
     51     -66.9018      1.00000
     52     -66.8696      1.00000
     53     -66.8511      1.00000
     54     -66.7113      1.00000
     55     -66.6693      1.00000
     56     -66.6504      1.00000
     57     -66.3406      1.00000
     58     -66.3107      1.00000
     59     -66.2774      1.00000
     60     -66.0481      1.00000
     61     -66.0412      1.00000
     62     -66.0075      1.00000
     63     -65.9973      1.00000
     64     -65.9865      1.00000
     65     -65.9854      1.00000
     66     -65.9849      1.00000
     67     -65.9733      1.00000
     68     -65.9690      1.00000
     69     -65.9663      1.00000
     70     -65.9553      1.00000
     71     -65.9296      1.00000
     72     -65.9273      1.00000
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     74     -65.8844      1.00000
     75     -65.6541      1.00000
     76     -65.6297      1.00000
     77     -65.5619      1.00000
     78     -65.3068      1.00000
     79     -65.2584      1.00000
     80     -65.2557      1.00000
     81     -65.2315      1.00000
     82     -65.2228      1.00000
     83     -65.1887      1.00000
     84     -64.7897      1.00000
     85     -64.7508      1.00000
     86     -64.6911      1.00000
     87     -64.5326      1.00000
     88     -64.5033      1.00000
     89     -64.4895      1.00000
     90     -64.4603      1.00000
     91     -64.4518      1.00000
     92     -64.3936      1.00000
     93     -25.9174      1.00000
     94     -25.8962      1.00000
     95     -25.3835      1.00000
     96     -25.0778      1.00000
     97     -24.9483      1.00000
     98     -24.7664      1.00000
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    173     -12.0284      1.00000
    174     -11.9169      1.00000
    175     -11.5993      1.00000
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    177     -11.4299      1.00000
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    190      -9.8457      1.00000
    191      -9.7720      1.00000
    192      -9.7290      1.00000
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    194      -9.6231      1.00000
    195      -9.5234      1.00000
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    229      -7.3340      1.00000
    230      -7.2706      1.00000
    231      -7.2477      1.00000
    232      -7.2024      1.00000
    233      -7.1486      1.00000
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    237      -6.9547      1.00000
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    240      -6.7425      1.00000
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    248      -6.4109      1.00000
    249      -6.3621      1.00000
    250      -6.3085      1.00000
    251      -6.2849      1.00000
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    253      -6.2157      1.00000
    254      -6.1631      1.00000
    255      -6.1344      1.00000
    256      -6.1036      1.00000
    257      -6.0835      1.00000
    258      -6.0756      1.00000
    259      -6.0304      1.00000
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    263      -5.8602      1.00000
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    267      -5.7069      1.00000
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    285      -5.2578      1.00000
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    287      -5.1987      1.00000
    288      -5.1700      1.00000
    289      -5.1377      1.00000
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    293      -4.9983      1.00000
    294      -4.9696      1.00000
    295      -4.9526      1.00000
    296      -4.9234      1.00000
    297      -4.9104      1.00000
    298      -4.8865      1.00000
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    300      -4.8396      1.00000
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    303      -4.7538      1.00000
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    305      -4.6960      1.00000
    306      -4.6523      1.00000
    307      -4.5989      1.00000
    308      -4.5775      1.00000
    309      -4.5561      1.00000
    310      -4.4899      1.00000
    311      -4.4846      1.00000
    312      -4.4376      1.00000
    313      -4.3859      1.00000
    314      -4.3782      1.00000
    315      -4.3376      1.00000
    316      -4.3250      1.00000
    317      -4.2845      1.00000
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    325      -4.1007      1.00000
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    327      -4.0884      1.00000
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    330      -3.9788      1.00000
    331      -3.9525      1.00000
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    333      -3.8432      1.00000
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    335      -3.7859      1.00000
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    339      -3.6782      1.00000
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    369      -2.4918      1.00000
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    375      -1.9330      1.00000
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    382      -1.4241      1.00000
    383      -1.4077      1.00000
    384      -1.2112      1.00000
    385      -1.0679      1.00000
    386       0.3309      0.00000
    387       3.2163      0.00000
    388       3.6910      0.00000
    389       4.1236      0.00000
    390       4.3110      0.00000
    391       4.5445      0.00000
    392       4.6958      0.00000
    393       4.7718      0.00000
    394       4.8418      0.00000
    395       4.9346      0.00000
    396       5.0993      0.00000
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    400       5.4032      0.00000
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    403       5.6136      0.00000
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    405       5.7563      0.00000
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    409       6.0090      0.00000
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    420       6.5733      0.00000
    421       6.5923      0.00000
    422       6.6297      0.00000
    423       6.6881      0.00000
    424       6.6921      0.00000
    425       6.7128      0.00000
    426       6.7403      0.00000
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    429       6.9172      0.00000
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    485       8.5655      0.00000
    486       8.6090      0.00000
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    488       8.7211      0.00000
    489       8.7496      0.00000
    490       8.7738      0.00000
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    511       9.4642      0.00000
    512       9.5011      0.00000
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    520       9.8110      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.896  16.359 -16.499   0.149  -0.019  -0.022   0.131  -0.017
 16.359   3.732  -6.555  -0.021   0.003   0.002  -0.019   0.004
-16.499  -6.555  15.568   0.029  -0.010  -0.014   0.013  -0.003
  0.149  -0.021   0.029 -74.284  -0.011  -0.009 -64.737  -0.005
 -0.019   0.003  -0.010  -0.011 -74.291  -0.003  -0.005 -64.764
 -0.022   0.002  -0.014  -0.009  -0.003 -74.271  -0.002  -0.001
  0.131  -0.019   0.013 -64.737  -0.005  -0.002 -56.472  -0.000
 -0.017   0.004  -0.003  -0.005 -64.764  -0.001  -0.000 -56.511
 -0.019   0.003  -0.006  -0.002  -0.001 -64.746   0.003   0.000
  0.081  -0.015  -0.002   7.828  -0.049  -0.056   4.347  -0.053
 -0.017   0.003   0.019  -0.049   8.010  -0.015  -0.053   4.549
 -0.012   0.007   0.015  -0.056  -0.015   8.012  -0.062  -0.017
 -0.003   0.027  -0.017  -0.020  -0.004   0.118  -0.018  -0.004
 -0.007   0.023  -0.015  -0.019   0.117  -0.004  -0.017   0.102
 -0.015  -0.026   0.019  -0.070  -0.014   0.008  -0.061  -0.011
 -0.002   0.007  -0.002  -0.004  -0.010  -0.011  -0.004  -0.008
 -0.004  -0.044   0.036  -0.120   0.004  -0.003  -0.105   0.004
  0.061  -0.011  -0.106   0.007  -0.002  -0.087   0.009  -0.001
  0.055  -0.010  -0.090   0.009  -0.087  -0.002   0.010  -0.078
 -0.046   0.011   0.107   0.049   0.014  -0.004   0.044   0.014
  0.018  -0.002  -0.033  -0.002   0.008   0.011  -0.001   0.008
 -0.091   0.020   0.168   0.084   0.001   0.009   0.075   0.000
 -0.104  -0.042   0.045  -0.002   0.006   0.048   0.001   0.006
 -0.091  -0.035   0.037  -0.005   0.049   0.006  -0.002   0.039
  0.095   0.042  -0.048  -0.022  -0.018   0.005  -0.018  -0.016
 -0.030  -0.013   0.013   0.006  -0.012  -0.014   0.006  -0.011
  0.166   0.066  -0.075  -0.040  -0.005  -0.018  -0.032  -0.005
 -0.003   0.001   0.008  -0.037  -0.003   0.012  -0.026  -0.002
 -0.005  -0.001   0.012   0.008   0.012   0.011   0.006   0.008
 -0.002   0.000   0.007  -0.032   0.010  -0.006  -0.022   0.006
  0.003   0.001  -0.006  -0.014  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.002  -0.006   0.003  -0.009  -0.004   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.001  -0.012  -0.015
  0.006   0.001  -0.014  -0.026  -0.003  -0.028  -0.018  -0.002
  0.004   0.001  -0.007   0.052   0.007  -0.001   0.058   0.007
  0.009   0.006  -0.001  -0.013  -0.010  -0.007  -0.014  -0.015
  0.004   0.001  -0.005   0.048   0.000   0.009   0.052  -0.006
 -0.005  -0.004   0.000   0.021   0.023   0.006   0.023   0.029
 -0.002  -0.002  -0.001   0.009  -0.001   0.012   0.010  -0.003
 -0.007  -0.005  -0.000   0.025   0.019   0.004   0.027   0.026
 -0.012  -0.008  -0.001   0.039   0.007   0.025   0.042   0.006
 pseudopotential strength for first ion, spin component:           2
-79.896  16.358 -16.498   0.149  -0.019  -0.020   0.131  -0.017
 16.358   3.732  -6.554  -0.021   0.003   0.001  -0.018   0.004
-16.498  -6.554  15.574   0.029  -0.010  -0.012   0.012  -0.003
  0.149  -0.021   0.029 -74.282  -0.010  -0.010 -64.736  -0.003
 -0.019   0.003  -0.010  -0.010 -74.290  -0.003  -0.003 -64.764
 -0.020   0.001  -0.012  -0.010  -0.003 -74.266  -0.003  -0.001
  0.131  -0.018   0.012 -64.736  -0.003  -0.003 -56.471   0.001
 -0.017   0.004  -0.003  -0.003 -64.764  -0.001   0.001 -56.510
 -0.018   0.002  -0.004  -0.003  -0.001 -64.742   0.002   0.000
  0.080  -0.015  -0.004   7.831  -0.048  -0.060   4.350  -0.052
 -0.017   0.003   0.019  -0.048   8.011  -0.017  -0.052   4.550
 -0.009   0.007   0.014  -0.060  -0.017   8.013  -0.065  -0.019
 -0.005   0.029  -0.021  -0.017  -0.003   0.118  -0.016  -0.003
 -0.005   0.023  -0.015  -0.019   0.116  -0.003  -0.017   0.101
 -0.017  -0.025   0.019  -0.070  -0.014   0.007  -0.061  -0.011
 -0.002   0.008  -0.004  -0.003  -0.009  -0.011  -0.003  -0.007
 -0.003  -0.044   0.034  -0.119   0.004  -0.003  -0.104   0.004
  0.064  -0.012  -0.107   0.004  -0.003  -0.088   0.006  -0.002
  0.053  -0.010  -0.091   0.009  -0.087  -0.003   0.010  -0.078
 -0.045   0.011   0.108   0.048   0.014  -0.003   0.043   0.014
  0.020  -0.003  -0.034  -0.003   0.007   0.011  -0.002   0.007
 -0.091   0.020   0.167   0.082   0.001   0.009   0.074  -0.000
 -0.109  -0.043   0.045   0.002   0.006   0.048   0.005   0.007
 -0.089  -0.035   0.037  -0.005   0.049   0.006  -0.002   0.039
  0.094   0.042  -0.048  -0.022  -0.017   0.003  -0.017  -0.016
 -0.032  -0.014   0.013   0.006  -0.010  -0.014   0.007  -0.009
  0.165   0.065  -0.074  -0.038  -0.004  -0.018  -0.030  -0.005
 -0.003   0.001   0.009  -0.034  -0.002   0.013  -0.024  -0.001
 -0.005  -0.001   0.012   0.008   0.013   0.012   0.006   0.009
 -0.002   0.001   0.007  -0.032   0.010  -0.007  -0.022   0.006
  0.002   0.001  -0.006  -0.014  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.003  -0.007   0.003  -0.009  -0.005   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.002  -0.011  -0.014
  0.006   0.001  -0.015  -0.026  -0.003  -0.029  -0.019  -0.002
  0.004   0.001  -0.008   0.044   0.005  -0.004   0.051   0.004
  0.009   0.006  -0.001  -0.014  -0.010  -0.011  -0.015  -0.015
  0.004   0.001  -0.006   0.048  -0.000   0.010   0.052  -0.006
 -0.004  -0.003  -0.000   0.021   0.024   0.007   0.023   0.030
 -0.002  -0.002  -0.001   0.010   0.000   0.013   0.011  -0.002
 -0.007  -0.005  -0.001   0.022   0.018   0.003   0.025   0.026
 -0.012  -0.009  -0.000   0.038   0.007   0.030   0.041   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.001   0.004   0.002   0.000   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.001   1.008   0.003  -0.306   0.114   0.078   0.327  -0.124  -0.086  -0.008   0.003   0.002  -0.231  -0.189   0.233  -0.066
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.306  -0.001   4.214   0.433   0.514  -2.393  -0.465  -0.552   0.057   0.010   0.012  -0.121  -0.079  -0.003  -0.067
  0.000   0.114   0.000   0.433   2.343   0.148  -0.465  -0.384  -0.159   0.010   0.011   0.003  -0.034   0.041   0.038   0.026
  0.000   0.078   0.001   0.514   0.148   2.453  -0.551  -0.159  -0.503   0.012   0.003   0.014   0.072  -0.028  -0.011   0.039
 -0.003   0.327   0.001  -2.393  -0.465  -0.551   2.587   0.499   0.591  -0.061  -0.011  -0.014   0.131   0.086   0.004   0.073
 -0.000  -0.124  -0.000  -0.465  -0.384  -0.159   0.499   0.432   0.172  -0.011  -0.011  -0.004   0.037  -0.045  -0.041  -0.028
 -0.000  -0.086  -0.001  -0.552  -0.159  -0.503   0.591   0.172   0.561  -0.014  -0.004  -0.014  -0.079   0.031   0.012  -0.043
 -0.000  -0.008  -0.000   0.057   0.010   0.012  -0.061  -0.011  -0.014   0.001   0.000   0.000  -0.004  -0.003  -0.001  -0.002
  0.000   0.003   0.000   0.010   0.011   0.003  -0.011  -0.011  -0.004   0.000   0.000   0.000  -0.001   0.002   0.001   0.001
  0.000   0.002   0.000   0.012   0.003   0.014  -0.014  -0.004  -0.014   0.000   0.000   0.000   0.003  -0.001  -0.001   0.001
 -0.001  -0.231   0.001  -0.121  -0.034   0.072   0.131   0.037  -0.079  -0.004  -0.001   0.003   1.981  -0.034   0.045  -0.012
 -0.001  -0.189   0.001  -0.079   0.041  -0.028   0.086  -0.045   0.031  -0.003   0.002  -0.001  -0.034   1.996   0.040  -0.005
  0.001   0.233  -0.001  -0.003   0.038  -0.011   0.004  -0.041   0.012  -0.001   0.001  -0.001   0.045   0.040   1.967   0.014
 -0.000  -0.066   0.000  -0.067   0.026   0.039   0.073  -0.028  -0.043  -0.002   0.001   0.001  -0.012  -0.005   0.014   2.002
  0.002   0.366  -0.002  -0.045   0.019   0.045   0.051  -0.021  -0.049  -0.003   0.001   0.002   0.064   0.056  -0.074   0.015
 -0.001   0.061   0.000   0.031   0.017  -0.002  -0.034  -0.018   0.002   0.001   0.000  -0.000  -0.017   0.008  -0.010   0.001
 -0.001   0.050   0.000   0.021   0.002   0.017  -0.023  -0.002  -0.018   0.001  -0.000   0.000   0.008  -0.019  -0.012  -0.002
  0.001  -0.063  -0.000   0.043   0.001  -0.004  -0.048  -0.002   0.004   0.001   0.000  -0.000  -0.010  -0.011  -0.006  -0.003
 -0.000   0.019   0.000   0.021   0.012   0.011  -0.023  -0.013  -0.012   0.001   0.000   0.000   0.001  -0.002  -0.003  -0.012
  0.001  -0.103  -0.001   0.086   0.001   0.001  -0.095  -0.001  -0.002   0.002   0.000   0.000  -0.016  -0.014   0.018  -0.002
 -0.000   0.008   0.000   0.004   0.002   0.000  -0.005  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.001   0.000
 -0.000   0.007   0.000   0.003   0.001   0.002  -0.003  -0.000  -0.003   0.000   0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.009  -0.000   0.006   0.000  -0.001  -0.007  -0.000   0.001   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
 -0.000   0.003   0.000   0.003   0.002   0.002  -0.003  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.014  -0.000   0.012   0.000   0.000  -0.013  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002  -0.000
  0.000  -0.028  -0.000   0.097   0.012  -0.001  -0.093  -0.012  -0.005   0.002   0.000   0.000  -0.011  -0.005   0.006  -0.002
  0.001  -0.007  -0.000  -0.034  -0.023  -0.023   0.035   0.019   0.020  -0.001  -0.000  -0.000  -0.005  -0.003   0.002  -0.004
  0.000  -0.020  -0.000   0.083  -0.004   0.018  -0.080  -0.001  -0.017   0.002  -0.000   0.000  -0.003  -0.006   0.001  -0.000
 -0.000   0.001   0.000   0.049   0.030   0.015  -0.049  -0.025  -0.015   0.001   0.001   0.000   0.000   0.003  -0.005   0.003
 -0.000  -0.002   0.000   0.018  -0.003   0.013  -0.017   0.001  -0.011   0.000  -0.000   0.000   0.002   0.001  -0.004  -0.005
 -0.001  -0.004  -0.000   0.054   0.033   0.008  -0.053  -0.027  -0.010   0.001   0.001   0.000  -0.000   0.004  -0.000  -0.007
 -0.001  -0.002   0.000   0.079   0.015   0.051  -0.078  -0.016  -0.043   0.002   0.000   0.001   0.006  -0.000   0.002  -0.002
  0.000  -0.001  -0.000   0.009   0.001  -0.002  -0.006  -0.001  -0.001   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003  -0.003  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.000  -0.001  -0.000   0.008  -0.002   0.002  -0.005  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001   0.002   0.000
 -0.000   0.000   0.000   0.004   0.004   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.000
 -0.000  -0.000  -0.000   0.002  -0.001   0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000  -0.001
 -0.000   0.000   0.000   0.007   0.001   0.006  -0.005  -0.001  -0.002   0.000   0.000   0.000  -0.002  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
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 -0.000   0.008  -0.000   0.010   0.002   0.002  -0.011  -0.002  -0.003   0.000   0.000   0.000   0.008   0.000  -0.001   0.004
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 -0.000   0.010  -0.000   0.015   0.003   0.002  -0.016  -0.003  -0.002   0.000   0.000   0.000   0.009   0.000  -0.001   0.004
 -0.000   0.002  -0.000   0.003   0.000  -0.000  -0.003  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
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 -0.000  -0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.004  -0.000   0.004   0.001   0.000  -0.004  -0.002  -0.000   0.000   0.000   0.000   0.002   0.000  -0.000   0.001
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 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
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  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
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 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
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 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
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 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0042: real time      0.0042
    FORNL :  cpu time      0.2503: real time      0.2509
    STRESS:  cpu time      2.5642: real time      2.5710
    FORCOR:  cpu time      0.4158: real time      0.4168
    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  1005.62277  1005.62277  1005.62277
  Ewald    1453.08504 -1471.28402 -5853.46850  -970.84327   646.06581 -1812.34124
  Hartree 24248.66571 21602.02964 17954.57755  -978.57337   525.27159 -1842.90617
  E(xc)   -4578.84646 -4578.86431 -4577.52962    -0.13470     0.16705    -0.31902
  Local  -41105.30307-35516.32066-27508.01078  1955.52100 -1164.98916  3658.72339
  n-local   451.74673   437.60304   420.48648     2.98669    -2.35626     2.16603
  augment  3757.06979  3750.06706  3759.28684    -1.89518    -1.72687    -1.30921
  Kinetic 14767.86229 14771.32604 14798.27126    -7.17283    -2.39636    -4.01540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09718     0.17956    -0.76399    -0.11166     0.03580    -0.00162
  in kB      -0.06841     0.12639    -0.53775    -0.07859     0.02520    -0.00114
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2276.24
      direct lattice vectors                 reciprocal lattice vectors
    13.952535790  0.119537574  0.150693260     0.071320439  0.041820650 -0.000664379
    -6.869384202 11.713353442 -0.101505811    -0.000730934  0.084946521  0.000292567
     0.156313917 -0.046390659 13.860001339    -0.000780787  0.000167422  0.072159431

  length of vectors
    13.953861568 13.579447397 13.860960401     0.082680186  0.084950170  0.072163850


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.455E+03 0.111E+03 -.964E+03   0.457E+03 -.101E+03 0.963E+03   -.151E+01 -.106E+02 0.691E+00
   0.244E+03 -.489E+02 0.285E+03   -.242E+03 0.536E+02 -.279E+03   -.217E+01 -.474E+01 -.645E+01
   -.152E+02 -.284E+03 -.244E+03   0.163E+02 0.293E+03 0.252E+03   -.108E+01 -.889E+01 -.741E+01
   -.981E+02 -.207E+03 0.192E+03   0.101E+03 0.211E+03 -.191E+03   -.308E+01 -.456E+01 -.109E+01
   0.882E+03 0.605E+03 0.597E+02   -.888E+03 -.613E+03 -.662E+02   0.651E+01 0.741E+01 0.645E+01
   -.536E+02 -.263E+03 -.289E+03   0.511E+02 0.263E+03 0.290E+03   0.249E+01 -.136E+00 -.882E+00
   0.353E+03 0.894E+02 -.211E+03   -.343E+03 -.972E+02 0.208E+03   -.965E+01 0.781E+01 0.269E+01
   -.159E+02 0.303E+03 0.321E+03   0.677E+01 -.296E+03 -.314E+03   0.910E+01 -.655E+01 -.784E+01
   -.230E+02 0.358E+03 0.246E+03   0.236E+02 -.358E+03 -.243E+03   -.559E+00 -.664E+00 -.223E+01
   -.198E+03 -.150E+03 0.140E+03   0.198E+03 0.142E+03 -.142E+03   0.354E+00 0.782E+01 0.137E+01
   0.438E+02 0.274E+03 0.231E+03   -.339E+02 -.277E+03 -.226E+03   -.988E+01 0.370E+01 -.428E+01
   -.267E+03 0.431E+02 -.284E+03   0.265E+03 -.476E+02 0.277E+03   0.168E+01 0.458E+01 0.712E+01
   0.163E+01 -.272E+03 -.147E+03   -.557E+01 0.269E+03 0.151E+03   0.391E+01 0.271E+01 -.347E+01
   -.432E+02 0.266E+03 0.237E+03   0.377E+02 -.262E+03 -.235E+03   0.547E+01 -.435E+01 -.162E+01
   -.224E+03 -.239E+03 0.200E+03   0.222E+03 0.235E+03 -.203E+03   0.224E+01 0.449E+01 0.314E+01
   -.354E+02 0.263E+03 0.369E+03   0.389E+02 -.268E+03 -.370E+03   -.353E+01 0.452E+01 0.794E-01
   -.181E+03 0.271E+02 -.224E+03   0.180E+03 -.288E+02 0.229E+03   0.985E+00 0.163E+01 -.455E+01
   -.339E+03 0.119E+03 -.229E+03   0.340E+03 -.122E+03 0.221E+03   -.152E+01 0.269E+01 0.805E+01
   0.232E+03 -.187E+02 0.212E+03   -.233E+03 0.206E+02 -.203E+03   0.921E+00 -.193E+01 -.911E+01
   0.254E+03 -.101E+03 0.953E+02   -.253E+03 0.105E+03 -.102E+03   -.169E+01 -.435E+01 0.696E+01
   -.287E+02 -.289E+03 -.236E+03   0.175E+02 0.288E+03 0.237E+03   0.112E+02 0.843E+00 -.107E+01
   0.158E+03 0.194E+03 -.178E+03   -.161E+03 -.186E+03 0.181E+03   0.318E+01 -.765E+01 -.258E+01
   -.313E+02 -.270E+03 -.233E+03   0.345E+02 0.272E+03 0.227E+03   -.321E+01 -.215E+01 0.548E+01
   0.116E+03 0.232E+02 -.730E+02   -.116E+03 -.179E+02 0.723E+02   0.437E+00 -.549E+01 0.735E+00
   0.511E+02 0.149E+03 -.312E+02   -.482E+02 -.155E+03 0.285E+02   -.302E+01 0.588E+01 0.272E+01
   -.663E+02 -.188E+03 -.564E+02   0.695E+02 0.184E+03 0.568E+02   -.332E+01 0.466E+01 -.449E+00
   0.644E+02 -.734E+02 0.110E+03   -.653E+02 0.736E+02 -.108E+03   0.894E+00 -.325E+00 -.199E+01
   0.719E+02 -.115E+03 0.135E+03   -.713E+02 0.116E+03 -.140E+03   -.604E+00 -.125E+01 0.563E+01
   -.630E+02 0.595E+02 -.118E+03   0.647E+02 -.578E+02 0.123E+03   -.179E+01 -.180E+01 -.588E+01
   -.112E+03 0.924E+02 -.109E+03   0.111E+03 -.913E+02 0.106E+03   0.386E+00 -.113E+01 0.244E+01
   -.669E+02 0.102E+03 -.103E+03   0.668E+02 -.103E+03 0.101E+03   0.115E+00 0.120E+01 0.204E+01
   0.954E+02 0.725E+02 0.801E+02   -.100E+03 -.724E+02 -.768E+02   0.526E+01 -.208E-02 -.344E+01
   -.108E+03 -.469E+02 0.901E+02   0.105E+03 0.507E+02 -.882E+02   0.340E+01 -.400E+01 -.201E+01
   -.121E+03 -.380E+02 0.819E+02   0.126E+03 0.358E+02 -.811E+02   -.535E+01 0.226E+01 -.856E+00
   -.113E+03 -.533E+02 0.947E+02   0.114E+03 0.546E+02 -.951E+02   -.629E+00 -.135E+01 0.451E+00
   0.753E+02 -.687E+02 0.111E+03   -.749E+02 0.629E+02 -.116E+03   -.441E+00 0.608E+01 0.483E+01
   0.965E+02 0.691E+02 -.541E+02   -.952E+02 -.698E+02 0.585E+02   -.141E+01 0.758E+00 -.453E+01
   -.963E+02 0.216E+03 -.164E+03   0.131E+03 -.219E+03 0.168E+03   -.351E+02 0.276E+01 -.397E+01
   -.188E+03 0.221E+03 -.848E+02   0.203E+03 -.237E+03 0.791E+02   -.155E+02 0.164E+02 0.567E+01
   0.802E+02 -.157E+03 -.296E+03   -.622E+02 0.167E+03 0.320E+03   -.181E+02 -.983E+01 -.248E+02
   -.123E+03 -.149E+03 0.338E+03   0.148E+03 0.145E+03 -.359E+03   -.250E+02 0.389E+01 0.214E+02
   0.187E+03 0.481E+02 0.324E+03   -.183E+03 -.384E+02 -.352E+03   -.467E+01 -.976E+01 0.279E+02
   -.542E+02 -.419E+02 -.278E+03   0.774E+02 0.566E+02 0.302E+03   -.233E+02 -.148E+02 -.245E+02
   -.965E+02 -.110E+03 0.274E+03   0.126E+03 0.920E+02 -.286E+03   -.300E+02 0.182E+02 0.119E+02
   -.886E+02 -.230E+03 -.231E+03   0.101E+03 0.248E+03 0.237E+03   -.124E+02 -.179E+02 -.562E+01
   0.185E+03 -.202E+03 0.119E+03   -.203E+03 0.218E+03 -.117E+03   0.177E+02 -.163E+02 -.219E+01
   0.170E+03 -.221E+03 0.153E+03   -.185E+03 0.241E+03 -.152E+03   0.149E+02 -.202E+02 -.121E+01
   -.174E+03 -.227E+03 -.401E+03   0.172E+03 0.214E+03 0.436E+03   0.192E+01 0.132E+02 -.351E+02
   -.793E+02 -.156E+03 0.356E+03   0.100E+03 0.144E+03 -.378E+03   -.209E+02 0.126E+02 0.220E+02
   0.892E+02 0.106E+03 -.330E+03   -.110E+03 -.917E+02 0.353E+03   0.213E+02 -.148E+02 -.232E+02
   -.637E+02 0.151E+03 0.259E+03   0.383E+02 -.164E+03 -.276E+03   0.255E+02 0.129E+02 0.165E+02
   0.409E+02 0.131E+03 -.355E+03   -.610E+02 -.122E+03 0.381E+03   0.202E+02 -.861E+01 -.260E+02
   -.166E+03 0.159E+03 0.313E+03   0.161E+03 -.172E+03 -.337E+03   0.506E+01 0.137E+02 0.233E+02
   0.992E+02 0.139E+03 -.315E+03   -.117E+03 -.128E+03 0.339E+03   0.181E+02 -.108E+02 -.236E+02
   -.505E+02 0.147E+03 0.320E+03   0.305E+02 -.161E+03 -.345E+03   0.201E+02 0.133E+02 0.245E+02
   -.101E+02 -.253E+03 -.277E+02   -.637E+00 0.263E+03 0.328E+02   0.108E+02 -.932E+01 -.518E+01
   -.864E+02 -.165E+03 -.171E+03   0.841E+02 0.169E+03 0.183E+03   0.229E+01 -.447E+01 -.118E+02
   0.400E+03 -.727E+02 0.184E+03   -.430E+03 0.606E+02 -.191E+03   0.301E+02 0.122E+02 0.714E+01
   -.112E+03 0.366E+03 -.213E+02   0.135E+03 -.383E+03 0.342E+02   -.232E+02 0.171E+02 -.129E+02
   -.337E+03 -.389E+03 0.556E+02   0.345E+03 0.423E+03 -.540E+02   -.841E+01 -.340E+02 -.167E+01
   0.307E+03 0.162E+03 0.174E+03   -.331E+03 -.193E+03 -.176E+03   0.243E+02 0.314E+02 0.242E+01
   -.178E+03 0.234E+03 0.108E+03   0.216E+03 -.240E+03 -.112E+03   -.377E+02 0.563E+01 0.381E+01
   0.424E+03 -.211E+02 -.193E+03   -.445E+03 0.201E+02 0.207E+03   0.204E+02 0.103E+01 -.143E+02
   -.591E+02 0.421E+03 -.757E+02   0.796E+02 -.440E+03 0.971E+02   -.206E+02 0.190E+02 -.214E+02
   0.179E+01 -.358E+03 0.122E+03   -.201E+02 0.374E+03 -.146E+03   0.184E+02 -.161E+02 0.239E+02
   -.363E+03 0.682E+02 -.288E+02   0.389E+03 -.535E+02 0.166E+02   -.265E+02 -.148E+02 0.122E+02
   0.139E+03 -.396E+03 0.402E+02   -.169E+03 0.413E+03 -.516E+02   0.302E+02 -.169E+02 0.115E+02
   0.722E+02 -.333E+03 0.784E+02   -.985E+02 0.347E+03 -.985E+02   0.264E+02 -.138E+02 0.202E+02
   -.299E+03 -.104E+03 -.214E+03   0.316E+03 0.136E+03 0.224E+03   -.173E+02 -.319E+02 -.967E+01
   -.386E+03 0.345E+02 -.334E+02   0.413E+03 -.154E+02 0.228E+02   -.270E+02 -.191E+02 0.107E+02
   0.306E+03 0.102E+03 -.141E+03   -.294E+03 -.115E+03 0.149E+03   -.123E+02 0.134E+02 -.826E+01
   0.556E+02 0.209E+03 0.110E+03   -.541E+02 -.214E+03 -.119E+03   -.145E+01 0.475E+01 0.837E+01
   0.262E+02 0.171E+03 0.151E+03   -.450E+02 -.160E+03 -.149E+03   0.189E+02 -.109E+02 -.194E+01
   -.796E+02 -.237E+03 -.416E+03   0.891E+02 0.245E+03 0.438E+03   -.954E+01 -.840E+01 -.224E+02
   -.839E+02 -.281E+03 -.406E+03   0.864E+02 0.294E+03 0.425E+03   -.253E+01 -.125E+02 -.195E+02
   0.169E+03 0.138E+03 -.318E+03   -.195E+03 -.120E+03 0.341E+03   0.264E+02 -.175E+02 -.227E+02
   0.239E+02 0.125E+03 0.328E+03   -.480E+02 -.129E+03 -.353E+03   0.241E+02 0.399E+01 0.252E+02
   0.154E+02 -.204E+03 0.393E+03   -.123E+02 0.200E+03 -.424E+03   -.310E+01 0.455E+01 0.310E+02
   0.144E+03 0.392E+03 -.244E+03   -.150E+03 -.391E+03 0.269E+03   0.630E+01 -.124E+01 -.257E+02
   0.615E+02 0.323E+03 0.365E+03   -.651E+02 -.337E+03 -.383E+03   0.363E+01 0.138E+02 0.178E+02
   0.279E+03 0.430E+01 -.289E+03   -.287E+03 -.282E+02 0.314E+03   0.792E+01 0.240E+02 -.253E+02
   -.128E+03 -.110E+03 0.333E+03   0.148E+03 0.878E+02 -.356E+03   -.200E+02 0.226E+02 0.235E+02
   -.195E+03 -.173E+03 0.372E+03   0.218E+03 0.165E+03 -.401E+03   -.230E+02 0.771E+01 0.299E+02
   -.999E+01 -.416E+03 -.244E+03   0.340E+02 0.444E+03 0.257E+03   -.242E+02 -.278E+02 -.132E+02
   0.698E+02 0.294E+03 0.482E+03   -.752E+02 -.308E+03 -.506E+03   0.547E+01 0.141E+02 0.244E+02
   0.210E+03 -.951E+01 0.269E+03   -.208E+03 0.341E+02 -.281E+03   -.211E+01 -.246E+02 0.113E+02
   -.163E+03 0.263E+02 -.374E+03   0.162E+03 -.485E+02 0.399E+03   0.116E+01 0.223E+02 -.251E+02
   0.201E+03 -.705E+02 0.277E+03   -.196E+03 0.986E+02 -.287E+03   -.579E+01 -.281E+02 0.981E+01
   0.216E+03 0.795E+02 0.325E+03   -.216E+03 -.671E+02 -.344E+03   -.255E+00 -.124E+02 0.182E+02
   -.178E+03 0.369E+02 -.296E+03   0.169E+03 -.619E+02 0.309E+03   0.843E+01 0.251E+02 -.136E+02
   -.247E+03 0.535E+02 -.283E+03   0.243E+03 -.763E+02 0.297E+03   0.336E+01 0.228E+02 -.134E+02
   0.144E+03 -.377E+03 -.158E+02   -.149E+03 0.397E+03 0.201E+02   0.475E+01 -.201E+02 -.435E+01
   0.146E+03 -.455E+03 0.187E+02   -.151E+03 0.480E+03 -.215E+02   0.512E+01 -.256E+02 0.283E+01
   0.739E+02 0.206E+03 -.473E+02   -.696E+02 -.214E+03 0.249E+02   -.435E+01 0.834E+01 0.224E+02
   -.886E+02 -.999E+01 -.214E+03   0.817E+02 0.620E+01 0.209E+03   0.689E+01 0.382E+01 0.499E+01
   0.453E+02 0.159E+03 0.291E+01   -.472E+02 -.150E+03 -.303E+02   0.189E+01 -.969E+01 0.276E+02
   0.345E+03 0.315E+03 0.799E+02   -.362E+03 -.328E+03 -.902E+02   0.178E+02 0.121E+02 0.103E+02
   -.311E+03 -.867E+02 -.320E+02   0.329E+03 0.102E+03 0.820E+01   -.178E+02 -.149E+02 0.239E+02
   -.343E+03 -.618E+02 -.384E+02   0.359E+03 0.727E+02 0.141E+02   -.160E+02 -.109E+02 0.244E+02
   0.947E+02 -.140E+03 -.569E+01   -.105E+03 0.131E+03 -.172E+02   0.106E+02 0.906E+01 0.229E+02
   0.311E+03 0.982E+02 0.252E+02   -.330E+03 -.114E+03 -.773E+00   0.194E+02 0.155E+02 -.246E+02
   -.344E+02 0.181E+03 0.144E+02   0.387E+02 -.187E+03 0.117E+02   -.432E+01 0.566E+01 -.262E+02
   0.175E+03 -.171E+03 0.191E+03   -.170E+03 0.185E+03 -.179E+03   -.431E+01 -.150E+02 -.114E+02
   0.310E+03 0.990E+00 0.369E+02   -.340E+03 -.306E+01 -.383E+02   0.300E+02 0.206E+01 0.150E+01
   -.253E+03 0.471E+03 -.874E+02   0.263E+03 -.496E+03 0.960E+02   -.106E+02 0.244E+02 -.860E+01
   -.156E+03 0.456E+03 -.381E+02   0.160E+03 -.479E+03 0.444E+02   -.438E+01 0.235E+02 -.632E+01
   -.202E+03 -.194E+03 0.712E+02   0.216E+03 0.197E+03 -.471E+02   -.145E+02 -.307E+01 -.242E+02
   -.153E+03 -.229E+03 0.634E+02   0.155E+03 0.241E+03 -.399E+02   -.196E+01 -.115E+02 -.235E+02
   -.534E+02 -.779E+02 0.820E+02   0.496E+02 0.642E+02 -.625E+02   0.380E+01 0.137E+02 -.196E+02
 -----------------------------------------------------------------------------------------------
   0.107E+02 0.500E+02 0.117E+02   0.973E-12 0.186E-11 -.732E-12   -.106E+02 -.498E+02 -.120E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.33931      3.91363      7.28798         0.064558      0.017660     -0.084654
     -1.21458      2.60919     12.20419        -0.001157     -0.016156      0.002173
     -1.54180      2.69845      1.43891        -0.018455     -0.004892     -0.003460
      3.27580      7.78125      7.66717         0.014123     -0.005458     -0.009418
      3.19785      2.86556      5.85430         0.043673      0.064079     -0.038618
     -1.21942     10.48693     10.67893         0.010641     -0.029351      0.033436
      5.26874      9.18205      1.59396         0.008543      0.005586      0.010519
      8.43775      1.46997      3.03456        -0.033698     -0.001270     -0.013826
      8.75508      8.96839     12.56988         0.029294     -0.019524      0.001237
     -3.72809     11.48674     12.47289        -0.010237     -0.010973     -0.008716
      5.68640      8.92478     12.37658         0.018965     -0.018131     -0.003831
      8.43058      9.20711      1.64245        -0.009478      0.011173      0.009626
      1.51228      2.68732      1.62420        -0.028615     -0.004062      0.028213
     -1.29166      5.16620      7.48281         0.006178     -0.008513     -0.006729
      9.91106      4.15512      3.19101        -0.014715     -0.000746      0.007137
      5.49660      1.32473      2.83358        -0.014970      0.057008     -0.043357
      1.78212      5.17887     10.80208        -0.006534     -0.006744     -0.007795
      8.68514      1.23702      6.08557         0.020957      0.011076     -0.014475
     -1.30366     10.51181      7.71720         0.011494     -0.011101      0.012157
      5.43995      6.72837      3.39483         0.004967     -0.017288     -0.013504
      1.83639     10.52701     10.79213         0.002617     -0.007173      0.011730
     -2.72450      7.83787     10.54987        -0.021808     -0.009197      0.016610
      8.73546      6.62071      6.35082        -0.002822     -0.021716      0.000198
     -1.27877      5.14496     10.70234         0.007099      0.001721      0.025211
      5.64050      1.21767      6.06676         0.052447      0.072663     -0.119769
      5.82077      6.81383      6.64550         0.001887     -0.000760      0.013210
     -2.80152      7.75096      7.46574        -0.026329     -0.036571     -0.007684
      3.86655      3.98321      2.99478         0.012133     -0.032821     -0.024127
      3.28995      7.81944     10.83647         0.037134      0.002537      0.020682
     10.22502      4.01129      6.32659        -0.009654      0.014928      0.004211
      3.03764      0.06157      1.78240         0.039416      0.066831      0.017413
      1.80933      5.12099      7.54984         0.031355      0.022108      0.039197
      1.81610     10.36499      7.59964         0.013664      0.004531      0.026424
      1.82401      2.51038     12.25129        -0.009743     -0.018356      0.011424
      8.43627      6.65594      3.19441         0.010042     -0.032118      0.008276
      4.30432     11.76023     12.17356        -0.057057     -0.014354     -0.007422
     10.89395      0.24029      1.44671        -0.037045      0.029251      0.028695
     12.13019      1.13563      1.54828        -0.020172     -0.019999      0.003470
     -1.35327      8.87878     10.41319         0.006880      0.028706     -0.010698
      0.12506      5.34776     11.27950        -0.019794     -0.008111      0.015478
     -1.71711      6.75791      6.98316        -0.031917      0.026422     -0.020572
      2.52969      6.42353      7.07056         0.024688      0.028046     -0.018481
      6.99576      1.57774      6.65370        -0.052458     -0.015128     -0.007383
      5.28186     10.65555     11.96866         0.015318     -0.039434      0.002047
      6.76273      9.68998      1.75992         0.026273      0.022141      0.004640
     -5.10033     10.47429     12.53834         0.013118      0.010840      0.000872
      8.59502      3.04714      3.15643         0.009248      0.014059     -0.002453
      5.60615      5.63925      7.57286        -0.073463      0.072711      0.033983
      4.79236      2.91100      2.45993        -0.000682     -0.000160     -0.027192
      2.42125      8.95286     11.32862         0.010011     -0.025950      0.001166
      0.36244     10.13722      7.27905        -0.010066     -0.013378     -0.004120
      9.26788      5.04613      6.95556         0.001214      0.006147      0.016476
      0.32095      2.30865     11.78007        -0.003800     -0.024606     -0.020882
      2.12630      1.20740      2.28520         0.021151     -0.043182      0.028826
      7.00355      6.39072      2.70412         0.003593     -0.009828     -0.013442
     11.22424      3.52459      2.30461        -0.005277      0.000058     -0.007959
     -2.31369     10.99968     11.70488         0.005799     -0.008109      0.006677
     -1.81435      3.76699     11.23679         0.001209     -0.004209     -0.004783
     11.58721      4.06083      7.04712         0.015754      0.005178      0.023646
      4.80006      7.91246      7.16094         0.018362      0.030061     -0.036504
     -1.77731     11.60896      6.39907         0.003375     -0.003460     -0.020094
      4.73962      8.00837     11.16890        -0.049872     -0.019995     -0.013611
      4.78599      8.16316      2.73464         0.025179      0.017894      0.023384
      4.33075      0.07759      2.61228        -0.041731      0.000211     -0.026597
     -4.00194      7.66546      6.52931         0.022383      0.022318      0.014825
      2.36545      3.72191     11.50238        -0.007667      0.000411      0.002699
      2.50476      3.95539      2.34070        -0.073223     -0.013206     -0.030120
      3.04709     11.70157     11.35563         0.020162     -0.010043      0.015800
      8.81659      8.10483      2.98172         0.002273      0.005563      0.005117
      2.39922     11.56216      6.88316        -0.006082     -0.012902      0.003777
      2.62104      3.92526      6.97554         0.029873      0.000024     -0.002469
     -4.08740      8.30303     11.40227         0.003615     -0.008463     -0.003282
      9.68176      0.87956      2.05578         0.038463     -0.039102     -0.013747
     -0.11581      2.90320      2.07485        -0.028834     -0.008405      0.040248
      0.26105     10.83934     11.24545        -0.019822     -0.008232     -0.001266
     -2.21117      6.21996     11.14827         0.008765     -0.011753      0.007670
      0.42210      5.03454      6.97896        -0.028692      0.018569     -0.027592
      2.54192      9.07488      7.05200        -0.004726      0.011718     -0.018242
      4.57980      2.31081      6.68798         0.081448      0.000152     -0.000166
      7.28542      8.58654     12.01889        -0.020961     -0.009126     -0.017361
      4.28781     10.58515      1.90480         0.001248     -0.011002      0.021949
      2.59014      1.30400     11.82873         0.001068     -0.008607     -0.016095
      9.41824      5.69706      2.52480        -0.006360      0.012379     -0.004989
      7.21817      7.36699      6.85742        -0.025364     -0.037600      0.021197
      7.08573      1.04662      2.29571        -0.006868      0.030802     -0.010452
     -2.26129      9.15274      7.33477        -0.001016      0.004563     -0.006505
      2.76240      6.48790     11.34083         0.002117      0.005390     -0.000779
      4.44610      5.35780      2.92594         0.023511      0.097889     -0.020201
     11.85142      1.40620     11.99938         0.006536      0.011889      0.008045
     -4.51593     10.45782      1.90038        -0.007611     -0.024510      0.014371
      9.64203      2.61350      6.53151        -0.014992     -0.016180      0.014112
     -1.37825      3.03634     13.71231         0.023530     -0.007723      0.000448
     -1.39765     11.23786      9.23538        -0.003549      0.014994     -0.024399
     -1.17503      4.97839      9.19764         0.009505      0.010288      0.009910
      3.15011      7.73024      9.26174         0.014283      0.006411     -0.001624
      5.55078      1.46946      4.59617         0.024982      0.007593      0.144554
      4.86577      8.77362      0.09743         0.016029     -0.006382      0.011212
      3.41168      0.35662      0.33887        -0.024551      0.016613      0.031778
     10.47372      4.31434      4.86048        -0.005760      0.004255     -0.000081
      5.47145      6.59103      5.17854         0.014923     -0.028114      0.014003
     -3.20802      7.39498      8.88387         0.005206     -0.011079     -0.034079
      1.88989      5.03781      9.04777        -0.014033      0.025787     -0.012030
      3.63506      3.71634      4.55853         0.004966     -0.008698      0.059126
     10.66385      0.08580     13.77571        -0.009368     -0.021424      0.009040
      8.82148      8.40473      0.19189        -0.008749     -0.014293     -0.008750
      8.64897      0.75752      4.45431        -0.025745     -0.000755      0.008123
      2.13566     10.45821      9.07022        -0.005424     -0.018561     -0.041456
      1.80423      2.78359     13.74083        -0.028363     -0.039253      0.009153
      8.44871      6.32978      4.69211        -0.007936     -0.013000     -0.017760
 -----------------------------------------------------------------------------------
    total drift:                                0.071436      0.126494     -0.254483


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.95271266 eV

  energy  without entropy=    -1003.95271266  energy(sigma->0) =    -1003.95271266
 
 d Force = 0.3079554E-05[ 0.170E-05, 0.446E-05]  d Energy =-0.3439680E-05 0.652E-05
 d Force = 0.1583740E-01[ 0.158E-01, 0.158E-01]  d Ewald  = 0.2177526E-01-0.594E-02


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


    POTLOK:  cpu time      2.2396: real time      2.2455


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


 stress matrix after NEB project (eV)
     -0.09718     -0.11291     -0.00162
     -0.11166      0.17956      0.03776
     -0.00020      0.03580     -0.76399
  FORCES: max atom, RMS     0.149583    0.043958
  FORCE total and by dimension    0.458934    0.144554
  Stress total and by dimension    0.808267    0.763992


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


    WAVPRE:  cpu time      0.0166: real time      0.0168
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      44170.54 KBytes
  max/ min on nodes  :       1649.37        973.65

    ORTHCH:  cpu time      0.1550: real time      0.1554
    POTLOK:  cpu time      2.3070: real time      2.3128
    EDDIAG:  cpu time      0.4973: real time      0.4987
     LOOP+:  cpu time     34.4626: real time     34.5543


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      2.7922: real time      2.8000
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7991: real time      2.8070

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.1636964E-01  (-0.3702734E+00)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1254824 magnetization       0.0572086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63811.23040191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.43520885
  PAW double counting   =     84662.59276163   -92097.16911518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21681.16276299
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93634286 eV

  energy without entropy =    -1003.93634286  energy(sigma->0) =    -1003.93634286


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




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


    TRIAL :  cpu time      2.9595: real time      2.9665
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9608: real time      2.9678

 eigenvalue-minimisations  :  3490
 total energy-change (2. order) :-0.1632979E-01  (-0.1632978E-01)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1254824 magnetization       0.0572086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63811.23040191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.43520885
  PAW double counting   =     84662.59276163   -92097.16911518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21681.17909277
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95267264 eV

  energy without entropy =    -1003.95267264  energy(sigma->0) =    -1003.95267264


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




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


    TRIAL :  cpu time      3.2096: real time      3.2172
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2108: real time      3.2185

 eigenvalue-minimisations  :  3990
 total energy-change (2. order) :-0.1205979E-02  (-0.1205980E-02)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1254824 magnetization       0.0572086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63811.23040191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.43520885
  PAW double counting   =     84662.59276163   -92097.16911518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21681.18029875
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95387862 eV

  energy without entropy =    -1003.95387862  energy(sigma->0) =    -1003.95387862


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




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


    TRIAL :  cpu time      2.9555: real time      2.9625
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9567: real time      2.9639

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.7433696E-04  (-0.7433700E-04)
 number of electron     770.9999951 magnetization       1.0000000
 augmentation part      164.1254824 magnetization       0.0572086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63811.23040191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.43520885
  PAW double counting   =     84662.59276163   -92097.16911518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21681.18037309
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95395296 eV

  energy without entropy =    -1003.95395296  energy(sigma->0) =    -1003.95395296


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




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


    TRIAL :  cpu time      2.4414: real time      2.4472
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1303: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time      2.5729: real time      2.5793

 eigenvalue-minimisations  :  2650
 total energy-change (2. order) :-0.1467259E-04  (-0.1467104E-04)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1264736 magnetization       0.0572497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63811.23040191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.43520885
  PAW double counting   =     84662.59276163   -92097.16911518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21681.18038776
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95396763 eV

  energy without entropy =    -1003.95396763  energy(sigma->0) =    -1003.95396763


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4505: real time      0.4516
    SETDIJ:  cpu time      1.7895: real time      1.7937
    TRIAL :  cpu time      1.7602: real time      1.7645
    CORREC:  cpu time      3.1710: real time      3.1788
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.3082: real time      7.3261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8538052E-02  (-0.4312401E-03)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1317039 magnetization       0.0572507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63803.54872726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.05509847
  PAW double counting   =     84682.79649115   -92117.59017874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21688.25607994
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94542958 eV

  energy without entropy =    -1003.94542958  energy(sigma->0) =    -1003.94542958


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4533: real time      0.4544
    SETDIJ:  cpu time      1.7839: real time      1.7881
    TRIAL :  cpu time      1.7533: real time      1.7577
    CORREC:  cpu time      3.1447: real time      3.1523
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.2761: real time      7.2941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4384707E-03  (-0.2836311E-02)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1339409 magnetization       0.0572379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63804.74318174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.10723439
  PAW double counting   =     84683.35654276   -92118.62352484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.64090536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94586805 eV

  energy without entropy =    -1003.94586805  energy(sigma->0) =    -1003.94586805


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5256: real time      0.5268
    SETDIJ:  cpu time      1.8193: real time      1.8242
    TRIAL :  cpu time      1.8876: real time      1.8972
    CORREC:  cpu time      3.1064: real time      3.1140
    CHARGE:  cpu time      0.1314: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time      7.4712: real time      7.4954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2789102E-02  (-0.3666846E-03)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1356322 magnetization       0.0571766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63807.66172247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.29364320
  PAW double counting   =     84677.89112681   -92112.76161838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.30805304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94865715 eV

  energy without entropy =    -1003.94865715  energy(sigma->0) =    -1003.94865715


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




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


    POTLOK:  cpu time      0.4578: real time      0.4589
    SETDIJ:  cpu time      1.8022: real time      1.8064
    TRIAL :  cpu time      1.7364: real time      1.7407
    CORREC:  cpu time      3.0518: real time      3.0594
    CHARGE:  cpu time      0.1305: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time      7.1793: real time      7.1975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3704091E-03  (-0.1878961E-03)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1389841 magnetization       0.0571304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63807.76502083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.30504269
  PAW double counting   =     84676.95457999   -92111.76388383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.27771231
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94902756 eV

  energy without entropy =    -1003.94902756  energy(sigma->0) =    -1003.94902756


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4528: real time      0.4539
    SETDIJ:  cpu time      1.7726: real time      1.7768
    TRIAL :  cpu time      1.7545: real time      1.7589
    CORREC:  cpu time      3.1745: real time      3.1822
    CHARGE:  cpu time      0.1358: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      7.2913: real time      7.3094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1889394E-03  (-0.3581982E-03)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1398637 magnetization       0.0570730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63807.91488123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.30869435
  PAW double counting   =     84677.00840761   -92111.97715308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21683.97225089
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94921650 eV

  energy without entropy =    -1003.94921650  energy(sigma->0) =    -1003.94921650


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4681: real time      0.4692
    SETDIJ:  cpu time      1.7805: real time      1.7847
    TRIAL :  cpu time      1.7199: real time      1.7242
    CORREC:  cpu time      3.1014: real time      3.1090
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.2085: real time      7.2264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3590900E-03  (-0.1179950E-03)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1384332 magnetization       0.0570928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63807.21586653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.26809646
  PAW double counting   =     84676.74545882   -92111.58589546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.75933563
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94957559 eV

  energy without entropy =    -1003.94957559  energy(sigma->0) =    -1003.94957559


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5062: real time      0.5074
    SETDIJ:  cpu time      1.8568: real time      1.8612
    TRIAL :  cpu time      1.8785: real time      1.8831
    CORREC:  cpu time      3.0923: real time      3.1002
    CHARGE:  cpu time      0.1310: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time      7.4662: real time      7.4847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1131855E-03  (-0.1350372E-03)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1329707 magnetization       0.0571445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63807.19328090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.26272548
  PAW double counting   =     84676.97245513   -92111.80199426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.78756096
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94968878 eV

  energy without entropy =    -1003.94968878  energy(sigma->0) =    -1003.94968878


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4522
    SETDIJ:  cpu time      1.7842: real time      1.7885
    TRIAL :  cpu time      1.7131: real time      1.7174
    CORREC:  cpu time      3.0936: real time      3.1011
    CHARGE:  cpu time      0.1308: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time      7.1736: real time      7.1915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1312228E-03  (-0.9269750E-04)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1282875 magnetization       0.0571447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63807.17126983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.25861986
  PAW double counting   =     84677.23677006   -92111.94926797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.92263886
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94982000 eV

  energy without entropy =    -1003.94982000  energy(sigma->0) =    -1003.94982000


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4540: real time      0.4550
    SETDIJ:  cpu time      1.8016: real time      1.8058
    TRIAL :  cpu time      1.7165: real time      1.7207
    CORREC:  cpu time      3.0807: real time      3.0882
    CHARGE:  cpu time      0.1491: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      7.2028: real time      7.2206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8710957E-04  (-0.6648093E-04)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1271263 magnetization       0.0570938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63807.01654988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.25240679
  PAW double counting   =     84677.10603082   -92111.66869617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.22106540
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94990711 eV

  energy without entropy =    -1003.94990711  energy(sigma->0) =    -1003.94990711


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4638: real time      0.4649
    SETDIJ:  cpu time      1.7777: real time      1.7819
    TRIAL :  cpu time      1.7116: real time      1.7159
    CORREC:  cpu time      3.0773: real time      3.0848
    CHARGE:  cpu time      0.1305: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time      7.1618: real time      7.1793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6620069E-04  (-0.2118098E-03)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1262983 magnetization       0.0568044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63807.15694121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.25895051
  PAW double counting   =     84677.04594618   -92111.67979295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.01610257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94997331 eV

  energy without entropy =    -1003.94997331  energy(sigma->0) =    -1003.94997331


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




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4547: real time      0.4558
    SETDIJ:  cpu time      2.0771: real time      2.0820
    TRIAL :  cpu time      1.8774: real time      1.8821
    CORREC:  cpu time      3.2235: real time      3.2331
    CHARGE:  cpu time      0.1307: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time      7.7645: real time      7.7853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4979716E-03  (-0.4912292E-03)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1257487 magnetization       0.0568618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63807.33597723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.27433942
  PAW double counting   =     84675.24684730   -92110.22305686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.50959470
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94947534 eV

  energy without entropy =    -1003.94947534  energy(sigma->0) =    -1003.94947534


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




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4536: real time      0.4547
    SETDIJ:  cpu time      1.8032: real time      1.8078
    TRIAL :  cpu time      1.7245: real time      1.7293
    CORREC:  cpu time      3.1030: real time      3.1111
    CHARGE:  cpu time      0.1316: real time      0.1319
    --------------------------------------------
      LOOP:  cpu time      7.2169: real time      7.2361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4834436E-03  (-0.1357363E-03)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1252265 magnetization       0.0569403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63807.25104305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.27058485
  PAW double counting   =     84675.11020567   -92109.99675454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.68091846
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94995878 eV

  energy without entropy =    -1003.94995878  energy(sigma->0) =    -1003.94995878


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




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4493: real time      0.4504
    SETDIJ:  cpu time      1.7921: real time      1.7967
    TRIAL :  cpu time      1.7189: real time      1.7238
    CORREC:  cpu time      3.1563: real time      3.1647
    CHARGE:  cpu time      0.1359: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      7.2534: real time      7.2731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1305475E-03  (-0.6524001E-04)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1250679 magnetization       0.0569737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63807.17504882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.26674482
  PAW double counting   =     84674.94725584   -92109.70383279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.88317511
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95008933 eV

  energy without entropy =    -1003.95008933  energy(sigma->0) =    -1003.95008933


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




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4542: real time      0.4555
    SETDIJ:  cpu time      1.7861: real time      1.7906
    TRIAL :  cpu time      1.7245: real time      1.7291
    CORREC:  cpu time      3.0924: real time      3.1005
    CHARGE:  cpu time      0.1306: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time      7.1889: real time      7.2081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6037517E-04  (-0.2542726E-04)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1251284 magnetization       0.0569664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63807.14697928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.26494964
  PAW double counting   =     84674.83501984   -92109.49087143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.01023521
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95014971 eV

  energy without entropy =    -1003.95014971  energy(sigma->0) =    -1003.95014971


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




--------------------------------------- Iteration      9(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4498: real time      0.4510
    SETDIJ:  cpu time      1.8732: real time      1.8780
    TRIAL :  cpu time      1.8515: real time      1.8567
    CORREC:  cpu time      3.1775: real time      3.1858
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.4908: real time      7.5110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1972202E-04  (-0.9323247E-05)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1253702 magnetization       0.0569548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63807.13867828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.26457949
  PAW double counting   =     84674.76611662   -92109.37123617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.06891783
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95016943 eV

  energy without entropy =    -1003.95016943  energy(sigma->0) =    -1003.95016943


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




--------------------------------------- Iteration      9(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4757: real time      0.4769
    SETDIJ:  cpu time      1.8411: real time      1.8458
    TRIAL :  cpu time      1.7123: real time      1.7171
    CORREC:  cpu time      3.1297: real time      3.1379
    EDDIAG:  cpu time      0.4709: real time      0.4723
    CHARGE:  cpu time      0.1310: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time      7.7618: real time      7.7827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8741263E-05  (-0.5302344E-05)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1255485 magnetization       0.0569550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.80484753
  Ewald energy   TEWEN  =     -5869.48372240
  -Hartree energ DENC   =    -63807.15789145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.26578288
  PAW double counting   =     84674.75082079   -92109.35345615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.05340097
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95017817 eV

  energy without entropy =    -1003.95017817  energy(sigma->0) =    -1003.95017817


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


  average scaling for gradient   0.3943


 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 -88.1664       2 -54.1646       3 -52.7502       4 -54.7478       5 -54.9439
       6 -50.7896       7 -51.9208       8 -52.2145       9 -50.2382      10-103.8941
      11-104.6892      12-103.9391      13-105.4226      14-106.1251      15-104.6963
      16-105.4775      17-106.3251      18-105.7570      19-105.0278      20-105.3880
      21-105.4105      22-104.2046      23-105.4736      24 -85.2812      25 -85.7538
      26 -85.1698      27 -84.3879      28 -85.4781      29 -85.4338      30 -84.8306
      31 -84.0757      32 -86.6351      33 -85.3639      34 -85.1686      35 -84.0440
      36 -86.0430      37 -86.1494      38-126.3494      39-122.9518      40-125.6081
      41-124.9469      42-127.2708      43-125.9333      44-125.5821      45-123.2430
      46-122.4568      47-123.6734      48-125.1887      49-125.5027      50-125.4294
      51-125.3492      52-125.0330      53-126.3136      54-124.6175      55-124.4522
      56-124.0372      57-122.6981      58-126.2851      59-125.1901      60-126.4232
      61-125.5744      62-125.2066      63-123.6674      64-124.5348      65-124.7311
      66-125.4396      67-125.3929      68-125.7710      69-124.1035      70-125.4193
      71-127.4295      72-122.5058      73-126.2620      74-124.1954      75-123.1542
      76-124.9517      77-126.3062      78-126.5132      79-127.5985      80-122.5826
      81-125.9791      82-124.7986      83-124.2906      84-125.2348      85-123.8674
      86-124.7681      87-125.6677      88-125.3716      89-126.8626      90-124.2396
      91-125.2130      92-125.6172      93-123.0598      94-125.5921      95-126.7573
      96-125.8388      97-123.5599      98-124.2333      99-124.8220     100-125.3957
     101-124.4499     102-126.5041     103-126.8949     104-127.2536     105-122.2270
     106-123.9784     107-125.5031     108-125.4139     109-124.6041
 
 
 
 E-fermi :  -0.7489     XC(G=0):  -6.7270     alpha+bet : -6.1793

 Fermi energy:        -0.7488515613

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8913      1.00000
      2    -140.7009      1.00000
      3    -140.1122      1.00000
      4    -138.6832      1.00000
      5    -138.1472      1.00000
      6    -137.8586      1.00000
      7    -136.7248      1.00000
      8    -136.1684      1.00000
      9    -115.5173      1.00000
     10    -107.1487      1.00000
     11    -106.9500      1.00000
     12    -106.5821      1.00000
     13    -106.2990      1.00000
     14    -106.2966      1.00000
     15    -106.2459      1.00000
     16    -106.2312      1.00000
     17    -106.2130      1.00000
     18    -105.8494      1.00000
     19    -105.5203      1.00000
     20    -105.5121      1.00000
     21    -105.0265      1.00000
     22    -104.7616      1.00000
     23    -104.7138      1.00000
     24     -95.1534      1.00000
     25     -95.1236      1.00000
     26     -95.1028      1.00000
     27     -94.9450      1.00000
     28     -94.9162      1.00000
     29     -94.9030      1.00000
     30     -94.3475      1.00000
     31     -94.3324      1.00000
     32     -94.3072      1.00000
     33     -92.9567      1.00000
     34     -92.8943      1.00000
     35     -92.8386      1.00000
     36     -92.4347      1.00000
     37     -92.3312      1.00000
     38     -92.3213      1.00000
     39     -92.1535      1.00000
     40     -92.0373      1.00000
     41     -92.0322      1.00000
     42     -90.9474      1.00000
     43     -90.9403      1.00000
     44     -90.9305      1.00000
     45     -90.3939      1.00000
     46     -90.3833      1.00000
     47     -90.3751      1.00000
     48     -71.5563      1.00000
     49     -71.3641      1.00000
     50     -71.3462      1.00000
     51     -66.9056      1.00000
     52     -66.8731      1.00000
     53     -66.8544      1.00000
     54     -66.7120      1.00000
     55     -66.6699      1.00000
     56     -66.6512      1.00000
     57     -66.3411      1.00000
     58     -66.3114      1.00000
     59     -66.2783      1.00000
     60     -66.0818      1.00000
     61     -66.0563      1.00000
     62     -66.0262      1.00000
     63     -66.0157      1.00000
     64     -66.0057      1.00000
     65     -65.9998      1.00000
     66     -65.9905      1.00000
     67     -65.9861      1.00000
     68     -65.9807      1.00000
     69     -65.9774      1.00000
     70     -65.9675      1.00000
     71     -65.9475      1.00000
     72     -65.9440      1.00000
     73     -65.9013      1.00000
     74     -65.8993      1.00000
     75     -65.6163      1.00000
     76     -65.5919      1.00000
     77     -65.5245      1.00000
     78     -65.2952      1.00000
     79     -65.2674      1.00000
     80     -65.2470      1.00000
     81     -65.2433      1.00000
     82     -65.2346      1.00000
     83     -65.1772      1.00000
     84     -64.8007      1.00000
     85     -64.7619      1.00000
     86     -64.7025      1.00000
     87     -64.5238      1.00000
     88     -64.4946      1.00000
     89     -64.4873      1.00000
     90     -64.4519      1.00000
     91     -64.4495      1.00000
     92     -64.3913      1.00000
     93     -25.9239      1.00000
     94     -25.9180      1.00000
     95     -25.4251      1.00000
     96     -25.0711      1.00000
     97     -24.9502      1.00000
     98     -24.8332      1.00000
     99     -24.7667      1.00000
    100     -24.7562      1.00000
    101     -24.6391      1.00000
    102     -24.5189      1.00000
    103     -24.0668      1.00000
    104     -24.0231      1.00000
    105     -23.8021      1.00000
    106     -23.6882      1.00000
    107     -23.6132      1.00000
    108     -23.4875      1.00000
    109     -23.4584      1.00000
    110     -23.3941      1.00000
    111     -23.1993      1.00000
    112     -23.1074      1.00000
    113     -23.0699      1.00000
    114     -23.0495      1.00000
    115     -22.9727      1.00000
    116     -22.9668      1.00000
    117     -22.7897      1.00000
    118     -22.7822      1.00000
    119     -22.6192      1.00000
    120     -22.5822      1.00000
    121     -22.5159      1.00000
    122     -22.4652      1.00000
    123     -22.4239      1.00000
    124     -22.3013      1.00000
    125     -22.2886      1.00000
    126     -22.1649      1.00000
    127     -22.1252      1.00000
    128     -22.1066      1.00000
    129     -22.0946      1.00000
    130     -22.0325      1.00000
    131     -21.9763      1.00000
    132     -21.9557      1.00000
    133     -21.8994      1.00000
    134     -21.8796      1.00000
    135     -21.7458      1.00000
    136     -21.7194      1.00000
    137     -21.7090      1.00000
    138     -21.6318      1.00000
    139     -21.4951      1.00000
    140     -21.4452      1.00000
    141     -21.3414      1.00000
    142     -21.1553      1.00000
    143     -21.1489      1.00000
    144     -21.0870      1.00000
    145     -21.0317      1.00000
    146     -21.0227      1.00000
    147     -20.9426      1.00000
    148     -20.9115      1.00000
    149     -20.8388      1.00000
    150     -20.8073      1.00000
    151     -20.5307      1.00000
    152     -20.3602      1.00000
    153     -20.3276      1.00000
    154     -20.1328      1.00000
    155     -19.8938      1.00000
    156     -19.8488      1.00000
    157     -19.7514      1.00000
    158     -19.4675      1.00000
    159     -19.2593      1.00000
    160     -19.0801      1.00000
    161     -18.9372      1.00000
    162     -18.6950      1.00000
    163     -18.5808      1.00000
    164     -18.4163      1.00000
    165     -14.4884      1.00000
    166     -14.4338      1.00000
    167     -13.5925      1.00000
    168     -13.2693      1.00000
    169     -12.8484      1.00000
    170     -12.4905      1.00000
    171     -12.3860      1.00000
    172     -12.2738      1.00000
    173     -12.0257      1.00000
    174     -11.9013      1.00000
    175     -11.6029      1.00000
    176     -11.5591      1.00000
    177     -11.4386      1.00000
    178     -11.1914      1.00000
    179     -11.1449      1.00000
    180     -11.0425      1.00000
    181     -10.8063      1.00000
    182     -10.5873      1.00000
    183     -10.5209      1.00000
    184     -10.4674      1.00000
    185     -10.4414      1.00000
    186     -10.2590      1.00000
    187     -10.2333      1.00000
    188     -10.1161      1.00000
    189      -9.9453      1.00000
    190      -9.8525      1.00000
    191      -9.7687      1.00000
    192      -9.7384      1.00000
    193      -9.6699      1.00000
    194      -9.6258      1.00000
    195      -9.5283      1.00000
    196      -9.4619      1.00000
    197      -9.3855      1.00000
    198      -9.3454      1.00000
    199      -9.2299      1.00000
    200      -9.1414      1.00000
    201      -9.0844      1.00000
    202      -8.9584      1.00000
    203      -8.9167      1.00000
    204      -8.8569      1.00000
    205      -8.7793      1.00000
    206      -8.7459      1.00000
    207      -8.7074      1.00000
    208      -8.6647      1.00000
    209      -8.4945      1.00000
    210      -8.4770      1.00000
    211      -8.4096      1.00000
    212      -8.3270      1.00000
    213      -8.3071      1.00000
    214      -8.2680      1.00000
    215      -8.1894      1.00000
    216      -8.1012      1.00000
    217      -8.0499      1.00000
    218      -8.0193      1.00000
    219      -7.9400      1.00000
    220      -7.9020      1.00000
    221      -7.8744      1.00000
    222      -7.8050      1.00000
    223      -7.7066      1.00000
    224      -7.6400      1.00000
    225      -7.6321      1.00000
    226      -7.5538      1.00000
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    230      -7.2806      1.00000
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    240      -6.7842      1.00000
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    243      -6.6147      1.00000
    244      -6.5510      1.00000
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    248      -6.4160      1.00000
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    387       3.1160      0.00000
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    411       6.0728      0.00000
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    414       6.1946      0.00000
    415       6.2999      0.00000
    416       6.3519      0.00000
    417       6.3834      0.00000
    418       6.4661      0.00000
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    478       8.3931      0.00000
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    519       9.7640      0.00000
    520       9.7734      0.00000
 Fermi energy:        -0.7488515613

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7968      1.00000
      2    -140.7008      1.00000
      3    -140.1122      1.00000
      4    -138.6832      1.00000
      5    -138.1472      1.00000
      6    -137.8586      1.00000
      7    -136.7248      1.00000
      8    -136.1684      1.00000
      9    -115.5136      1.00000
     10    -107.1487      1.00000
     11    -106.9500      1.00000
     12    -106.5820      1.00000
     13    -106.2990      1.00000
     14    -106.2967      1.00000
     15    -106.2459      1.00000
     16    -106.2312      1.00000
     17    -106.2130      1.00000
     18    -105.8494      1.00000
     19    -105.5203      1.00000
     20    -105.5121      1.00000
     21    -105.0265      1.00000
     22    -104.7616      1.00000
     23    -104.7137      1.00000
     24     -95.0186      1.00000
     25     -95.0015      1.00000
     26     -94.9448      1.00000
     27     -94.9338      1.00000
     28     -94.9161      1.00000
     29     -94.9029      1.00000
     30     -94.3475      1.00000
     31     -94.3323      1.00000
     32     -94.3072      1.00000
     33     -92.9568      1.00000
     34     -92.8943      1.00000
     35     -92.8386      1.00000
     36     -92.4347      1.00000
     37     -92.3312      1.00000
     38     -92.3213      1.00000
     39     -92.1535      1.00000
     40     -92.0373      1.00000
     41     -92.0322      1.00000
     42     -90.9474      1.00000
     43     -90.9403      1.00000
     44     -90.9305      1.00000
     45     -90.3939      1.00000
     46     -90.3833      1.00000
     47     -90.3751      1.00000
     48     -71.5521      1.00000
     49     -71.3636      1.00000
     50     -71.3393      1.00000
     51     -66.9055      1.00000
     52     -66.8731      1.00000
     53     -66.8544      1.00000
     54     -66.7120      1.00000
     55     -66.6700      1.00000
     56     -66.6512      1.00000
     57     -66.3409      1.00000
     58     -66.3113      1.00000
     59     -66.2782      1.00000
     60     -66.0819      1.00000
     61     -66.0563      1.00000
     62     -66.0262      1.00000
     63     -66.0157      1.00000
     64     -66.0057      1.00000
     65     -65.9997      1.00000
     66     -65.9905      1.00000
     67     -65.9861      1.00000
     68     -65.9807      1.00000
     69     -65.9774      1.00000
     70     -65.9675      1.00000
     71     -65.9475      1.00000
     72     -65.9440      1.00000
     73     -65.9013      1.00000
     74     -65.8994      1.00000
     75     -65.6163      1.00000
     76     -65.5920      1.00000
     77     -65.5246      1.00000
     78     -65.2952      1.00000
     79     -65.2674      1.00000
     80     -65.2470      1.00000
     81     -65.2433      1.00000
     82     -65.2346      1.00000
     83     -65.1772      1.00000
     84     -64.8007      1.00000
     85     -64.7619      1.00000
     86     -64.7025      1.00000
     87     -64.5238      1.00000
     88     -64.4946      1.00000
     89     -64.4872      1.00000
     90     -64.4519      1.00000
     91     -64.4495      1.00000
     92     -64.3913      1.00000
     93     -25.9187      1.00000
     94     -25.8891      1.00000
     95     -25.3729      1.00000
     96     -25.0671      1.00000
     97     -24.9502      1.00000
     98     -24.7755      1.00000
     99     -24.7665      1.00000
    100     -24.7557      1.00000
    101     -24.6383      1.00000
    102     -24.5188      1.00000
    103     -24.0235      1.00000
    104     -24.0201      1.00000
    105     -23.8018      1.00000
    106     -23.6874      1.00000
    107     -23.5875      1.00000
    108     -23.4849      1.00000
    109     -23.4573      1.00000
    110     -23.3403      1.00000
    111     -23.1992      1.00000
    112     -23.1065      1.00000
    113     -23.0671      1.00000
    114     -23.0491      1.00000
    115     -22.9668      1.00000
    116     -22.8865      1.00000
    117     -22.7895      1.00000
    118     -22.7819      1.00000
    119     -22.6179      1.00000
    120     -22.5785      1.00000
    121     -22.5158      1.00000
    122     -22.4629      1.00000
    123     -22.4239      1.00000
    124     -22.3013      1.00000
    125     -22.2885      1.00000
    126     -22.1647      1.00000
    127     -22.1184      1.00000
    128     -22.1056      1.00000
    129     -22.0952      1.00000
    130     -22.0322      1.00000
    131     -21.9763      1.00000
    132     -21.9557      1.00000
    133     -21.8978      1.00000
    134     -21.8793      1.00000
    135     -21.7448      1.00000
    136     -21.7193      1.00000
    137     -21.7089      1.00000
    138     -21.6317      1.00000
    139     -21.4951      1.00000
    140     -21.4452      1.00000
    141     -21.3414      1.00000
    142     -21.1553      1.00000
    143     -21.1474      1.00000
    144     -21.0869      1.00000
    145     -21.0313      1.00000
    146     -21.0226      1.00000
    147     -20.9425      1.00000
    148     -20.9110      1.00000
    149     -20.8385      1.00000
    150     -20.8072      1.00000
    151     -20.5306      1.00000
    152     -20.3601      1.00000
    153     -20.3276      1.00000
    154     -20.1325      1.00000
    155     -19.8937      1.00000
    156     -19.8488      1.00000
    157     -19.7513      1.00000
    158     -19.4675      1.00000
    159     -19.2593      1.00000
    160     -19.0800      1.00000
    161     -18.9372      1.00000
    162     -18.6950      1.00000
    163     -18.5808      1.00000
    164     -18.4163      1.00000
    165     -14.4655      1.00000
    166     -14.3735      1.00000
    167     -13.5441      1.00000
    168     -13.2693      1.00000
    169     -12.7979      1.00000
    170     -12.4689      1.00000
    171     -12.3550      1.00000
    172     -12.2711      1.00000
    173     -12.0246      1.00000
    174     -11.8987      1.00000
    175     -11.6000      1.00000
    176     -11.5284      1.00000
    177     -11.4361      1.00000
    178     -11.1785      1.00000
    179     -11.1424      1.00000
    180     -11.0408      1.00000
    181     -10.7846      1.00000
    182     -10.5712      1.00000
    183     -10.5160      1.00000
    184     -10.4535      1.00000
    185     -10.4364      1.00000
    186     -10.2504      1.00000
    187     -10.2096      1.00000
    188     -10.0910      1.00000
    189      -9.9415      1.00000
    190      -9.8333      1.00000
    191      -9.7653      1.00000
    192      -9.7246      1.00000
    193      -9.6657      1.00000
    194      -9.6208      1.00000
    195      -9.5185      1.00000
    196      -9.4579      1.00000
    197      -9.3799      1.00000
    198      -9.3302      1.00000
    199      -9.2059      1.00000
    200      -9.1126      1.00000
    201      -9.0787      1.00000
    202      -8.9551      1.00000
    203      -8.9166      1.00000
    204      -8.8559      1.00000
    205      -8.7783      1.00000
    206      -8.7383      1.00000
    207      -8.6987      1.00000
    208      -8.6631      1.00000
    209      -8.4891      1.00000
    210      -8.4550      1.00000
    211      -8.3716      1.00000
    212      -8.3079      1.00000
    213      -8.2857      1.00000
    214      -8.2653      1.00000
    215      -8.1804      1.00000
    216      -8.0817      1.00000
    217      -8.0475      1.00000
    218      -8.0177      1.00000
    219      -7.9375      1.00000
    220      -7.9016      1.00000
    221      -7.8717      1.00000
    222      -7.8006      1.00000
    223      -7.7031      1.00000
    224      -7.6368      1.00000
    225      -7.5824      1.00000
    226      -7.5246      1.00000
    227      -7.4802      1.00000
    228      -7.4270      1.00000
    229      -7.3348      1.00000
    230      -7.2677      1.00000
    231      -7.2436      1.00000
    232      -7.2028      1.00000
    233      -7.1365      1.00000
    234      -7.1175      1.00000
    235      -7.0604      1.00000
    236      -7.0165      1.00000
    237      -6.9603      1.00000
    238      -6.9127      1.00000
    239      -6.8425      1.00000
    240      -6.7489      1.00000
    241      -6.7062      1.00000
    242      -6.6510      1.00000
    243      -6.6044      1.00000
    244      -6.5461      1.00000
    245      -6.4981      1.00000
    246      -6.4697      1.00000
    247      -6.4346      1.00000
    248      -6.4114      1.00000
    249      -6.3665      1.00000
    250      -6.3082      1.00000
    251      -6.2890      1.00000
    252      -6.2342      1.00000
    253      -6.2175      1.00000
    254      -6.1638      1.00000
    255      -6.1352      1.00000
    256      -6.1190      1.00000
    257      -6.0826      1.00000
    258      -6.0748      1.00000
    259      -6.0310      1.00000
    260      -5.9686      1.00000
    261      -5.9323      1.00000
    262      -5.8772      1.00000
    263      -5.8530      1.00000
    264      -5.8362      1.00000
    265      -5.7762      1.00000
    266      -5.7424      1.00000
    267      -5.7115      1.00000
    268      -5.6773      1.00000
    269      -5.6539      1.00000
    270      -5.6413      1.00000
    271      -5.6189      1.00000
    272      -5.5831      1.00000
    273      -5.5425      1.00000
    274      -5.5200      1.00000
    275      -5.5077      1.00000
    276      -5.4864      1.00000
    277      -5.4751      1.00000
    278      -5.4491      1.00000
    279      -5.4096      1.00000
    280      -5.3784      1.00000
    281      -5.3587      1.00000
    282      -5.3348      1.00000
    283      -5.3078      1.00000
    284      -5.2795      1.00000
    285      -5.2652      1.00000
    286      -5.2313      1.00000
    287      -5.1978      1.00000
    288      -5.1681      1.00000
    289      -5.1402      1.00000
    290      -5.1181      1.00000
    291      -5.0905      1.00000
    292      -5.0423      1.00000
    293      -4.9951      1.00000
    294      -4.9723      1.00000
    295      -4.9533      1.00000
    296      -4.9245      1.00000
    297      -4.9136      1.00000
    298      -4.8917      1.00000
    299      -4.8695      1.00000
    300      -4.8442      1.00000
    301      -4.8185      1.00000
    302      -4.7898      1.00000
    303      -4.7526      1.00000
    304      -4.7313      1.00000
    305      -4.7009      1.00000
    306      -4.6300      1.00000
    307      -4.5871      1.00000
    308      -4.5731      1.00000
    309      -4.5610      1.00000
    310      -4.4882      1.00000
    311      -4.4842      1.00000
    312      -4.4329      1.00000
    313      -4.3883      1.00000
    314      -4.3824      1.00000
    315      -4.3473      1.00000
    316      -4.3288      1.00000
    317      -4.2884      1.00000
    318      -4.2487      1.00000
    319      -4.2343      1.00000
    320      -4.2277      1.00000
    321      -4.1883      1.00000
    322      -4.1559      1.00000
    323      -4.1428      1.00000
    324      -4.1365      1.00000
    325      -4.1003      1.00000
    326      -4.0978      1.00000
    327      -4.0917      1.00000
    328      -4.0521      1.00000
    329      -4.0029      1.00000
    330      -3.9765      1.00000
    331      -3.9579      1.00000
    332      -3.8717      1.00000
    333      -3.8499      1.00000
    334      -3.8171      1.00000
    335      -3.7909      1.00000
    336      -3.7715      1.00000
    337      -3.7388      1.00000
    338      -3.7285      1.00000
    339      -3.6783      1.00000
    340      -3.6592      1.00000
    341      -3.6501      1.00000
    342      -3.6165      1.00000
    343      -3.5793      1.00000
    344      -3.5328      1.00000
    345      -3.4890      1.00000
    346      -3.4675      1.00000
    347      -3.4378      1.00000
    348      -3.3680      1.00000
    349      -3.3259      1.00000
    350      -3.3094      1.00000
    351      -3.2562      1.00000
    352      -3.1164      1.00000
    353      -3.0971      1.00000
    354      -3.0906      1.00000
    355      -3.0492      1.00000
    356      -2.9809      1.00000
    357      -2.9489      1.00000
    358      -2.9342      1.00000
    359      -2.9015      1.00000
    360      -2.8769      1.00000
    361      -2.8467      1.00000
    362      -2.8218      1.00000
    363      -2.7970      1.00000
    364      -2.7650      1.00000
    365      -2.7167      1.00000
    366      -2.6591      1.00000
    367      -2.6451      1.00000
    368      -2.5754      1.00000
    369      -2.4919      1.00000
    370      -2.4650      1.00000
    371      -2.3872      1.00000
    372      -2.2544      1.00000
    373      -2.1856      1.00000
    374      -2.0351      1.00000
    375      -1.9196      1.00000
    376      -1.8772      1.00000
    377      -1.8097      1.00000
    378      -1.7358      1.00000
    379      -1.7049      1.00000
    380      -1.6180      1.00000
    381      -1.4684      1.00000
    382      -1.4177      1.00000
    383      -1.4102      1.00000
    384      -1.2184      1.00000
    385      -1.0716      1.00000
    386       0.3568      0.00000
    387       3.2248      0.00000
    388       3.6957      0.00000
    389       4.1225      0.00000
    390       4.3124      0.00000
    391       4.5486      0.00000
    392       4.6994      0.00000
    393       4.7794      0.00000
    394       4.8499      0.00000
    395       4.9359      0.00000
    396       5.1071      0.00000
    397       5.2499      0.00000
    398       5.3173      0.00000
    399       5.3467      0.00000
    400       5.4022      0.00000
    401       5.4890      0.00000
    402       5.5229      0.00000
    403       5.6172      0.00000
    404       5.6860      0.00000
    405       5.7578      0.00000
    406       5.8282      0.00000
    407       5.9291      0.00000
    408       5.9367      0.00000
    409       6.0065      0.00000
    410       6.0599      0.00000
    411       6.1182      0.00000
    412       6.1355      0.00000
    413       6.1777      0.00000
    414       6.2366      0.00000
    415       6.3224      0.00000
    416       6.3634      0.00000
    417       6.4020      0.00000
    418       6.4800      0.00000
    419       6.5309      0.00000
    420       6.5763      0.00000
    421       6.5967      0.00000
    422       6.6359      0.00000
    423       6.6860      0.00000
    424       6.7009      0.00000
    425       6.7188      0.00000
    426       6.7458      0.00000
    427       6.8182      0.00000
    428       6.8855      0.00000
    429       6.9135      0.00000
    430       6.9517      0.00000
    431       6.9673      0.00000
    432       6.9975      0.00000
    433       7.0508      0.00000
    434       7.0914      0.00000
    435       7.1116      0.00000
    436       7.1360      0.00000
    437       7.1750      0.00000
    438       7.2051      0.00000
    439       7.2502      0.00000
    440       7.2897      0.00000
    441       7.3477      0.00000
    442       7.3713      0.00000
    443       7.3835      0.00000
    444       7.4498      0.00000
    445       7.4981      0.00000
    446       7.5266      0.00000
    447       7.5326      0.00000
    448       7.5484      0.00000
    449       7.5925      0.00000
    450       7.6234      0.00000
    451       7.6503      0.00000
    452       7.6816      0.00000
    453       7.7061      0.00000
    454       7.7251      0.00000
    455       7.7630      0.00000
    456       7.7803      0.00000
    457       7.8035      0.00000
    458       7.8353      0.00000
    459       7.8396      0.00000
    460       7.8646      0.00000
    461       7.9015      0.00000
    462       7.9331      0.00000
    463       7.9599      0.00000
    464       7.9907      0.00000
    465       8.0235      0.00000
    466       8.0438      0.00000
    467       8.1058      0.00000
    468       8.1330      0.00000
    469       8.1470      0.00000
    470       8.1557      0.00000
    471       8.1764      0.00000
    472       8.2306      0.00000
    473       8.2705      0.00000
    474       8.2921      0.00000
    475       8.3244      0.00000
    476       8.3638      0.00000
    477       8.3746      0.00000
    478       8.4007      0.00000
    479       8.4343      0.00000
    480       8.4633      0.00000
    481       8.4724      0.00000
    482       8.4916      0.00000
    483       8.5410      0.00000
    484       8.5503      0.00000
    485       8.5683      0.00000
    486       8.6118      0.00000
    487       8.7057      0.00000
    488       8.7204      0.00000
    489       8.7516      0.00000
    490       8.7774      0.00000
    491       8.7869      0.00000
    492       8.8367      0.00000
    493       8.8767      0.00000
    494       8.9017      0.00000
    495       8.9292      0.00000
    496       8.9508      0.00000
    497       9.0029      0.00000
    498       9.0418      0.00000
    499       9.0707      0.00000
    500       9.0955      0.00000
    501       9.1098      0.00000
    502       9.1701      0.00000
    503       9.2215      0.00000
    504       9.2594      0.00000
    505       9.2651      0.00000
    506       9.3048      0.00000
    507       9.3562      0.00000
    508       9.3689      0.00000
    509       9.4208      0.00000
    510       9.4474      0.00000
    511       9.4670      0.00000
    512       9.5043      0.00000
    513       9.5750      0.00000
    514       9.5951      0.00000
    515       9.6304      0.00000
    516       9.6589      0.00000
    517       9.6878      0.00000
    518       9.7136      0.00000
    519       9.7700      0.00000
    520       9.8116      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.896  16.356 -16.497   0.147  -0.018  -0.023   0.129  -0.016
 16.356   3.732  -6.555  -0.021   0.003   0.002  -0.018   0.004
-16.497  -6.555  15.569   0.029  -0.009  -0.014   0.013  -0.002
  0.147  -0.021   0.029 -74.274  -0.011  -0.009 -64.729  -0.004
 -0.018   0.003  -0.009  -0.011 -74.282  -0.003  -0.004 -64.757
 -0.023   0.002  -0.014  -0.009  -0.003 -74.261  -0.002  -0.001
  0.129  -0.018   0.013 -64.729  -0.004  -0.002 -56.465   0.000
 -0.016   0.004  -0.002  -0.004 -64.757  -0.001   0.000 -56.504
 -0.021   0.003  -0.006  -0.002  -0.001 -64.738   0.003   0.000
  0.080  -0.015  -0.002   7.833  -0.049  -0.056   4.352  -0.053
 -0.015   0.002   0.019  -0.049   8.016  -0.015  -0.053   4.554
 -0.013   0.007   0.015  -0.056  -0.015   8.018  -0.061  -0.017
 -0.003   0.027  -0.017  -0.021  -0.004   0.116  -0.019  -0.004
 -0.006   0.023  -0.015  -0.018   0.115  -0.004  -0.016   0.100
 -0.015  -0.025   0.019  -0.069  -0.012   0.009  -0.061  -0.010
 -0.002   0.007  -0.002  -0.004  -0.011  -0.010  -0.004  -0.009
 -0.004  -0.044   0.036  -0.119   0.004  -0.005  -0.104   0.004
  0.060  -0.011  -0.105   0.008  -0.002  -0.086   0.010  -0.001
  0.055  -0.010  -0.090   0.008  -0.086  -0.002   0.010  -0.077
 -0.046   0.011   0.107   0.048   0.013  -0.005   0.043   0.013
  0.018  -0.002  -0.033  -0.002   0.009   0.010  -0.001   0.009
 -0.091   0.020   0.169   0.083   0.001   0.010   0.074   0.000
 -0.104  -0.042   0.045  -0.003   0.006   0.047   0.001   0.006
 -0.091  -0.035   0.037  -0.004   0.048   0.006  -0.002   0.038
  0.095   0.042  -0.048  -0.022  -0.017   0.005  -0.017  -0.016
 -0.030  -0.013   0.013   0.006  -0.013  -0.013   0.006  -0.011
  0.166   0.066  -0.075  -0.039  -0.005  -0.019  -0.031  -0.005
 -0.003   0.001   0.008  -0.037  -0.003   0.011  -0.026  -0.002
 -0.005  -0.001   0.012   0.008   0.012   0.011   0.006   0.008
 -0.002   0.000   0.007  -0.032   0.010  -0.006  -0.022   0.006
  0.002   0.001  -0.006  -0.014  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.002  -0.006   0.003  -0.009  -0.004   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.001  -0.012  -0.015
  0.006   0.001  -0.014  -0.026  -0.003  -0.028  -0.018  -0.002
  0.004   0.001  -0.007   0.052   0.008  -0.001   0.058   0.007
  0.009   0.006  -0.001  -0.013  -0.010  -0.007  -0.014  -0.014
  0.004   0.001  -0.005   0.048   0.000   0.009   0.053  -0.006
 -0.005  -0.003   0.000   0.021   0.023   0.006   0.023   0.029
 -0.002  -0.002  -0.001   0.009  -0.001   0.012   0.010  -0.003
 -0.007  -0.005  -0.000   0.026   0.019   0.004   0.028   0.026
 -0.012  -0.008  -0.000   0.038   0.007   0.025   0.042   0.006
 pseudopotential strength for first ion, spin component:           2
-79.896  16.355 -16.496   0.146  -0.017  -0.022   0.129  -0.016
 16.355   3.732  -6.554  -0.020   0.003   0.002  -0.018   0.003
-16.496  -6.554  15.574   0.028  -0.009  -0.012   0.012  -0.002
  0.146  -0.020   0.028 -74.271  -0.009  -0.010 -64.727  -0.003
 -0.017   0.003  -0.009  -0.009 -74.281  -0.003  -0.003 -64.756
 -0.022   0.002  -0.012  -0.010  -0.003 -74.257  -0.003  -0.001
  0.129  -0.018   0.012 -64.727  -0.003  -0.003 -56.463   0.001
 -0.016   0.003  -0.002  -0.003 -64.756  -0.001   0.001 -56.504
 -0.019   0.002  -0.004  -0.003  -0.001 -64.734   0.002   0.000
  0.079  -0.015  -0.004   7.837  -0.048  -0.060   4.355  -0.053
 -0.015   0.002   0.019  -0.048   8.016  -0.017  -0.053   4.555
 -0.011   0.007   0.014  -0.060  -0.017   8.019  -0.065  -0.019
 -0.005   0.029  -0.021  -0.019  -0.003   0.116  -0.017  -0.003
 -0.005   0.023  -0.015  -0.017   0.114  -0.003  -0.015   0.100
 -0.017  -0.025   0.019  -0.069  -0.012   0.008  -0.060  -0.009
 -0.002   0.008  -0.004  -0.003  -0.010  -0.010  -0.003  -0.008
 -0.003  -0.044   0.034  -0.118   0.004  -0.005  -0.103   0.004
  0.063  -0.012  -0.106   0.005  -0.003  -0.086   0.007  -0.002
  0.053  -0.010  -0.091   0.008  -0.086  -0.003   0.009  -0.077
 -0.044   0.011   0.107   0.047   0.013  -0.004   0.043   0.013
  0.020  -0.003  -0.034  -0.003   0.008   0.009  -0.002   0.008
 -0.091   0.020   0.168   0.081   0.001   0.010   0.073  -0.000
 -0.109  -0.043   0.045   0.002   0.006   0.048   0.005   0.007
 -0.089  -0.036   0.037  -0.004   0.048   0.006  -0.002   0.038
  0.093   0.042  -0.048  -0.021  -0.016   0.003  -0.017  -0.015
 -0.032  -0.014   0.013   0.006  -0.011  -0.013   0.007  -0.010
  0.165   0.066  -0.074  -0.037  -0.004  -0.019  -0.030  -0.005
 -0.003   0.001   0.009  -0.035  -0.002   0.013  -0.024  -0.001
 -0.005  -0.001   0.012   0.008   0.013   0.012   0.006   0.009
 -0.002   0.000   0.007  -0.032   0.010  -0.007  -0.022   0.006
  0.002   0.001  -0.006  -0.015  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.003  -0.007   0.003  -0.009  -0.005   0.002
  0.003   0.001  -0.007  -0.017  -0.021   0.002  -0.011  -0.014
  0.006   0.001  -0.015  -0.026  -0.003  -0.029  -0.018  -0.002
  0.004   0.001  -0.007   0.045   0.005  -0.004   0.051   0.004
  0.008   0.006  -0.001  -0.015  -0.010  -0.011  -0.015  -0.015
  0.004   0.001  -0.006   0.048  -0.000   0.010   0.052  -0.007
 -0.004  -0.003  -0.000   0.022   0.025   0.007   0.023   0.030
 -0.002  -0.002  -0.001   0.010   0.000   0.013   0.011  -0.002
 -0.007  -0.005  -0.001   0.023   0.018   0.003   0.025   0.026
 -0.012  -0.009  -0.000   0.038   0.007   0.030   0.041   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.001   0.004   0.002   0.000   0.000  -0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.001   1.008   0.003  -0.298   0.113   0.082   0.319  -0.124  -0.090  -0.008   0.003   0.002  -0.230  -0.191   0.233  -0.066
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.298  -0.001   4.212   0.436   0.511  -2.389  -0.468  -0.549   0.057   0.010   0.012  -0.120  -0.077  -0.003  -0.067
  0.000   0.113   0.000   0.436   2.343   0.148  -0.468  -0.384  -0.160   0.010   0.011   0.003  -0.034   0.039   0.038   0.025
  0.000   0.082   0.001   0.511   0.148   2.451  -0.548  -0.160  -0.500   0.012   0.003   0.014   0.071  -0.027  -0.011   0.040
 -0.002   0.319   0.001  -2.389  -0.468  -0.548   2.583   0.502   0.588  -0.061  -0.011  -0.013   0.131   0.084   0.004   0.072
 -0.000  -0.124  -0.000  -0.468  -0.384  -0.160   0.502   0.432   0.172  -0.011  -0.011  -0.004   0.037  -0.043  -0.041  -0.027
 -0.000  -0.090  -0.001  -0.549  -0.160  -0.500   0.588   0.172   0.558  -0.014  -0.004  -0.014  -0.077   0.030   0.012  -0.043
 -0.000  -0.008  -0.000   0.057   0.010   0.012  -0.061  -0.011  -0.014   0.001   0.000   0.000  -0.004  -0.003  -0.001  -0.002
  0.000   0.003   0.000   0.010   0.011   0.003  -0.011  -0.011  -0.004   0.000   0.000   0.000  -0.001   0.002   0.001   0.001
  0.000   0.002   0.000   0.012   0.003   0.014  -0.013  -0.004  -0.014   0.000   0.000   0.000   0.003  -0.001  -0.001   0.001
 -0.001  -0.230   0.001  -0.120  -0.034   0.071   0.131   0.037  -0.077  -0.004  -0.001   0.003   1.982  -0.034   0.044  -0.012
 -0.001  -0.191   0.001  -0.077   0.039  -0.027   0.084  -0.043   0.030  -0.003   0.002  -0.001  -0.034   1.995   0.041  -0.005
  0.001   0.233  -0.001  -0.003   0.038  -0.011   0.004  -0.041   0.012  -0.001   0.001  -0.001   0.044   0.041   1.967   0.014
 -0.000  -0.066   0.000  -0.067   0.025   0.040   0.072  -0.027  -0.043  -0.002   0.001   0.001  -0.012  -0.005   0.014   2.002
  0.002   0.367  -0.002  -0.046   0.020   0.043   0.052  -0.021  -0.047  -0.003   0.001   0.002   0.064   0.057  -0.075   0.015
 -0.001   0.060   0.000   0.033   0.017  -0.001  -0.036  -0.018   0.001   0.001   0.000  -0.000  -0.017   0.008  -0.010   0.001
 -0.001   0.050   0.000   0.020   0.002   0.017  -0.022  -0.002  -0.018   0.001   0.000   0.000   0.008  -0.019  -0.012  -0.002
  0.001  -0.062  -0.000   0.042   0.001  -0.004  -0.047  -0.002   0.005   0.001   0.000  -0.000  -0.010  -0.011  -0.006  -0.003
 -0.000   0.019   0.000   0.021   0.012   0.011  -0.023  -0.014  -0.012   0.001   0.000   0.000   0.001  -0.002  -0.003  -0.012
  0.001  -0.102  -0.001   0.085   0.001   0.001  -0.094  -0.002  -0.001   0.002   0.000   0.000  -0.016  -0.014   0.018  -0.002
 -0.000   0.008   0.000   0.005   0.002   0.000  -0.005  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.001   0.000
 -0.000   0.007   0.000   0.003   0.001   0.002  -0.003  -0.000  -0.003   0.000   0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.009  -0.000   0.006   0.000  -0.001  -0.006  -0.000   0.001   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
 -0.000   0.003   0.000   0.003   0.002   0.002  -0.003  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.014  -0.000   0.012   0.000   0.000  -0.013  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002  -0.000
  0.000  -0.028  -0.000   0.097   0.012  -0.001  -0.093  -0.012  -0.005   0.002   0.000   0.000  -0.011  -0.005   0.006  -0.002
  0.001  -0.007  -0.000  -0.034  -0.023  -0.023   0.035   0.019   0.020  -0.001  -0.000  -0.000  -0.005  -0.003   0.002  -0.004
  0.000  -0.019  -0.000   0.083  -0.004   0.018  -0.080  -0.001  -0.017   0.002  -0.000   0.000  -0.003  -0.006   0.001  -0.000
 -0.000   0.001   0.000   0.049   0.030   0.015  -0.049  -0.025  -0.015   0.001   0.001   0.000   0.000   0.003  -0.005   0.003
 -0.000  -0.002   0.000   0.017  -0.003   0.013  -0.017   0.001  -0.011   0.000  -0.000   0.000   0.002   0.001  -0.004  -0.005
 -0.001  -0.004  -0.000   0.054   0.033   0.008  -0.053  -0.027  -0.010   0.001   0.001   0.000  -0.000   0.003  -0.000  -0.007
 -0.001  -0.002   0.000   0.079   0.015   0.050  -0.077  -0.016  -0.043   0.002   0.000   0.001   0.006  -0.000   0.002  -0.002
  0.000  -0.001  -0.000   0.009   0.001  -0.002  -0.006  -0.001  -0.001   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003  -0.003  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.000  -0.001  -0.000   0.008  -0.002   0.002  -0.005  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001   0.002   0.000
 -0.000   0.000   0.000   0.004   0.004   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.000
 -0.000  -0.000  -0.000   0.002  -0.001   0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.001   0.000  -0.001
 -0.000   0.000   0.000   0.007   0.001   0.006  -0.005  -0.001  -0.002   0.000   0.000   0.000  -0.002  -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   0.008  -0.000   0.010   0.002   0.002  -0.011  -0.002  -0.002   0.000   0.000   0.000   0.008   0.000  -0.001   0.004
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.010  -0.000   0.015   0.003   0.002  -0.016  -0.003  -0.002   0.000   0.000   0.000   0.009   0.000  -0.001   0.004
  0.000   0.002  -0.000   0.003   0.000  -0.000  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
  0.000   0.002  -0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.000  -0.011   0.000  -0.016  -0.003  -0.002   0.017   0.003   0.003  -0.000  -0.000  -0.000  -0.010  -0.000   0.001  -0.004
 -0.000  -0.002   0.000  -0.003  -0.000   0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.002
 -0.000  -0.002   0.000  -0.002   0.000   0.001   0.003   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   0.008  -0.000   0.009   0.001   0.001  -0.010  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.001   0.002
  0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.004  -0.000   0.004   0.001   0.000  -0.004  -0.002  -0.000   0.000   0.000   0.000   0.002   0.000  -0.000   0.001
  0.000   0.003  -0.000   0.003   0.001   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000   0.001   0.001  -0.001   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  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2504: real time      0.2510
    STRESS:  cpu time      2.5446: real time      2.5511
    FORCOR:  cpu time      0.4158: real time      0.4170
    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  1005.80485  1005.80485  1005.80485
  Ewald    1460.24727 -1470.63210 -5859.44326  -976.22987   656.65578 -1814.80816
  Hartree 24253.19323 21607.39536 17946.58964  -982.42798   530.62253 -1844.39659
  E(xc)   -4578.94340 -4578.94229 -4577.63835    -0.12129     0.16474    -0.32473
  Local  -41117.37143-35523.32199-27493.79644  1964.54845 -1180.62818  3662.56316
  n-local   451.80817   437.09887   420.82601     2.82515    -2.27054     2.19254
  augment  3757.09244  3750.13062  3759.27517    -1.89662    -1.74604    -1.31287
  Kinetic 14768.38445 14772.06222 14798.72719    -6.88006    -2.58720    -4.06183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.21558    -0.40447     0.34482    -0.18221     0.21109    -0.14849
  in kB       0.15176    -0.28475     0.24276    -0.12828     0.14861    -0.10454
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2275.83
      direct lattice vectors                 reciprocal lattice vectors
    13.952669322  0.118641474  0.150925003     0.071322458  0.041823551 -0.000667111
    -6.870208414 11.714275395 -0.101268910    -0.000725421  0.084942991  0.000290228
     0.156587737 -0.046007769 13.856789844    -0.000782130  0.000165252  0.072176174

  length of vectors
    13.953989944 13.580657829 13.857750943     0.082683417  0.084946585  0.072180601


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.456E+03 0.109E+03 -.964E+03   0.458E+03 -.984E+02 0.963E+03   -.140E+01 -.104E+02 0.646E+00
   0.243E+03 -.493E+02 0.286E+03   -.241E+03 0.540E+02 -.279E+03   -.213E+01 -.466E+01 -.641E+01
   -.153E+02 -.284E+03 -.244E+03   0.164E+02 0.293E+03 0.252E+03   -.106E+01 -.892E+01 -.739E+01
   -.979E+02 -.208E+03 0.192E+03   0.101E+03 0.212E+03 -.191E+03   -.307E+01 -.458E+01 -.108E+01
   0.882E+03 0.607E+03 0.567E+02   -.888E+03 -.614E+03 -.629E+02   0.651E+01 0.741E+01 0.646E+01
   -.534E+02 -.264E+03 -.289E+03   0.509E+02 0.264E+03 0.290E+03   0.249E+01 -.769E-01 -.877E+00
   0.353E+03 0.885E+02 -.211E+03   -.343E+03 -.963E+02 0.208E+03   -.961E+01 0.783E+01 0.267E+01
   -.167E+02 0.303E+03 0.322E+03   0.759E+01 -.296E+03 -.315E+03   0.912E+01 -.656E+01 -.790E+01
   -.219E+02 0.358E+03 0.246E+03   0.224E+02 -.357E+03 -.244E+03   -.607E+00 -.620E+00 -.232E+01
   -.199E+03 -.151E+03 0.141E+03   0.198E+03 0.143E+03 -.142E+03   0.461E+00 0.789E+01 0.143E+01
   0.444E+02 0.274E+03 0.231E+03   -.345E+02 -.278E+03 -.227E+03   -.100E+02 0.369E+01 -.429E+01
   -.268E+03 0.432E+02 -.283E+03   0.266E+03 -.477E+02 0.276E+03   0.172E+01 0.446E+01 0.699E+01
   0.209E+01 -.270E+03 -.148E+03   -.609E+01 0.268E+03 0.151E+03   0.395E+01 0.255E+01 -.347E+01
   -.435E+02 0.265E+03 0.237E+03   0.381E+02 -.261E+03 -.235E+03   0.542E+01 -.424E+01 -.159E+01
   -.225E+03 -.239E+03 0.200E+03   0.223E+03 0.235E+03 -.204E+03   0.226E+01 0.452E+01 0.312E+01
   -.353E+02 0.264E+03 0.368E+03   0.388E+02 -.268E+03 -.368E+03   -.356E+01 0.444E+01 0.218E+00
   -.181E+03 0.272E+02 -.225E+03   0.180E+03 -.288E+02 0.229E+03   0.964E+00 0.166E+01 -.454E+01
   -.339E+03 0.120E+03 -.230E+03   0.340E+03 -.122E+03 0.222E+03   -.157E+01 0.267E+01 0.805E+01
   0.232E+03 -.187E+02 0.213E+03   -.233E+03 0.207E+02 -.204E+03   0.909E+00 -.200E+01 -.916E+01
   0.254E+03 -.102E+03 0.953E+02   -.252E+03 0.106E+03 -.102E+03   -.168E+01 -.427E+01 0.696E+01
   -.286E+02 -.289E+03 -.236E+03   0.174E+02 0.288E+03 0.237E+03   0.112E+02 0.841E+00 -.108E+01
   0.157E+03 0.194E+03 -.177E+03   -.160E+03 -.186E+03 0.180E+03   0.330E+01 -.761E+01 -.262E+01
   -.318E+02 -.271E+03 -.233E+03   0.350E+02 0.273E+03 0.227E+03   -.319E+01 -.212E+01 0.546E+01
   0.116E+03 0.230E+02 -.731E+02   -.116E+03 -.178E+02 0.724E+02   0.405E+00 -.549E+01 0.730E+00
   0.516E+02 0.151E+03 -.325E+02   -.487E+02 -.156E+03 0.299E+02   -.318E+01 0.564E+01 0.316E+01
   -.665E+02 -.188E+03 -.562E+02   0.696E+02 0.184E+03 0.566E+02   -.334E+01 0.471E+01 -.539E+00
   0.641E+02 -.738E+02 0.110E+03   -.650E+02 0.741E+02 -.108E+03   0.938E+00 -.213E+00 -.198E+01
   0.722E+02 -.116E+03 0.135E+03   -.716E+02 0.117E+03 -.141E+03   -.650E+00 -.104E+01 0.562E+01
   -.626E+02 0.596E+02 -.118E+03   0.644E+02 -.578E+02 0.123E+03   -.185E+01 -.181E+01 -.596E+01
   -.112E+03 0.927E+02 -.109E+03   0.111E+03 -.916E+02 0.106E+03   0.407E+00 -.120E+01 0.246E+01
   -.664E+02 0.103E+03 -.103E+03   0.663E+02 -.104E+03 0.101E+03   0.925E-02 0.955E+00 0.203E+01
   0.955E+02 0.729E+02 0.805E+02   -.101E+03 -.729E+02 -.772E+02   0.519E+01 -.617E-01 -.357E+01
   -.107E+03 -.469E+02 0.905E+02   0.104E+03 0.507E+02 -.886E+02   0.332E+01 -.403E+01 -.217E+01
   -.121E+03 -.381E+02 0.821E+02   0.126E+03 0.359E+02 -.813E+02   -.532E+01 0.228E+01 -.885E+00
   -.113E+03 -.537E+02 0.950E+02   0.114E+03 0.550E+02 -.954E+02   -.698E+00 -.129E+01 0.417E+00
   0.746E+02 -.689E+02 0.111E+03   -.743E+02 0.630E+02 -.116E+03   -.277E+00 0.613E+01 0.483E+01
   0.961E+02 0.697E+02 -.538E+02   -.948E+02 -.704E+02 0.582E+02   -.131E+01 0.613E+00 -.462E+01
   -.968E+02 0.215E+03 -.164E+03   0.132E+03 -.218E+03 0.167E+03   -.351E+02 0.283E+01 -.394E+01
   -.187E+03 0.223E+03 -.841E+02   0.202E+03 -.239E+03 0.783E+02   -.155E+02 0.163E+02 0.580E+01
   0.795E+02 -.157E+03 -.296E+03   -.614E+02 0.167E+03 0.321E+03   -.180E+02 -.981E+01 -.248E+02
   -.124E+03 -.148E+03 0.338E+03   0.149E+03 0.144E+03 -.359E+03   -.250E+02 0.377E+01 0.214E+02
   0.188E+03 0.492E+02 0.325E+03   -.184E+03 -.395E+02 -.352E+03   -.470E+01 -.980E+01 0.279E+02
   -.567E+02 -.411E+02 -.278E+03   0.799E+02 0.557E+02 0.303E+03   -.231E+02 -.146E+02 -.247E+02
   -.962E+02 -.111E+03 0.274E+03   0.126E+03 0.926E+02 -.286E+03   -.301E+02 0.182E+02 0.119E+02
   -.877E+02 -.230E+03 -.231E+03   0.100E+03 0.248E+03 0.237E+03   -.124E+02 -.179E+02 -.563E+01
   0.186E+03 -.201E+03 0.120E+03   -.204E+03 0.217E+03 -.117E+03   0.177E+02 -.163E+02 -.221E+01
   0.170E+03 -.220E+03 0.153E+03   -.185E+03 0.240E+03 -.152E+03   0.149E+02 -.202E+02 -.122E+01
   -.173E+03 -.225E+03 -.402E+03   0.170E+03 0.212E+03 0.437E+03   0.214E+01 0.131E+02 -.352E+02
   -.782E+02 -.158E+03 0.356E+03   0.990E+02 0.146E+03 -.378E+03   -.210E+02 0.127E+02 0.220E+02
   0.898E+02 0.105E+03 -.329E+03   -.111E+03 -.906E+02 0.353E+03   0.213E+02 -.147E+02 -.231E+02
   -.637E+02 0.151E+03 0.259E+03   0.383E+02 -.164E+03 -.276E+03   0.255E+02 0.129E+02 0.166E+02
   0.405E+02 0.131E+03 -.355E+03   -.606E+02 -.122E+03 0.381E+03   0.202E+02 -.866E+01 -.260E+02
   -.166E+03 0.159E+03 0.314E+03   0.161E+03 -.173E+03 -.337E+03   0.507E+01 0.138E+02 0.234E+02
   0.100E+03 0.137E+03 -.315E+03   -.119E+03 -.127E+03 0.339E+03   0.182E+02 -.107E+02 -.236E+02
   -.508E+02 0.147E+03 0.320E+03   0.308E+02 -.160E+03 -.345E+03   0.201E+02 0.132E+02 0.245E+02
   -.977E+01 -.254E+03 -.277E+02   -.957E+00 0.263E+03 0.328E+02   0.107E+02 -.935E+01 -.518E+01
   -.863E+02 -.165E+03 -.171E+03   0.840E+02 0.170E+03 0.183E+03   0.228E+01 -.452E+01 -.117E+02
   0.400E+03 -.724E+02 0.184E+03   -.430E+03 0.602E+02 -.191E+03   0.301E+02 0.122E+02 0.720E+01
   -.111E+03 0.366E+03 -.210E+02   0.134E+03 -.384E+03 0.339E+02   -.232E+02 0.171E+02 -.130E+02
   -.336E+03 -.391E+03 0.557E+02   0.344E+03 0.424E+03 -.541E+02   -.845E+01 -.340E+02 -.159E+01
   0.307E+03 0.163E+03 0.173E+03   -.331E+03 -.194E+03 -.175E+03   0.244E+02 0.313E+02 0.238E+01
   -.179E+03 0.234E+03 0.108E+03   0.217E+03 -.239E+03 -.111E+03   -.377E+02 0.565E+01 0.385E+01
   0.424E+03 -.214E+02 -.193E+03   -.444E+03 0.204E+02 0.208E+03   0.204E+02 0.100E+01 -.143E+02
   -.609E+02 0.421E+03 -.768E+02   0.815E+02 -.440E+03 0.982E+02   -.205E+02 0.192E+02 -.214E+02
   0.329E+01 -.358E+03 0.123E+03   -.216E+02 0.374E+03 -.147E+03   0.183E+02 -.162E+02 0.239E+02
   -.363E+03 0.683E+02 -.290E+02   0.389E+03 -.536E+02 0.168E+02   -.265E+02 -.148E+02 0.122E+02
   0.136E+03 -.397E+03 0.386E+02   -.167E+03 0.414E+03 -.501E+02   0.304E+02 -.169E+02 0.116E+02
   0.723E+02 -.333E+03 0.787E+02   -.986E+02 0.347E+03 -.989E+02   0.264E+02 -.138E+02 0.202E+02
   -.299E+03 -.104E+03 -.214E+03   0.316E+03 0.136E+03 0.224E+03   -.173E+02 -.319E+02 -.968E+01
   -.386E+03 0.339E+02 -.330E+02   0.413E+03 -.149E+02 0.224E+02   -.270E+02 -.191E+02 0.107E+02
   0.307E+03 0.101E+03 -.143E+03   -.295E+03 -.115E+03 0.151E+03   -.123E+02 0.136E+02 -.827E+01
   0.560E+02 0.209E+03 0.110E+03   -.546E+02 -.213E+03 -.119E+03   -.144E+01 0.474E+01 0.841E+01
   0.279E+02 0.170E+03 0.150E+03   -.468E+02 -.160E+03 -.148E+03   0.188E+02 -.108E+02 -.196E+01
   -.793E+02 -.236E+03 -.416E+03   0.888E+02 0.245E+03 0.439E+03   -.948E+01 -.841E+01 -.224E+02
   -.851E+02 -.282E+03 -.406E+03   0.876E+02 0.294E+03 0.425E+03   -.246E+01 -.126E+02 -.194E+02
   0.169E+03 0.137E+03 -.318E+03   -.195E+03 -.120E+03 0.340E+03   0.263E+02 -.174E+02 -.227E+02
   0.225E+02 0.125E+03 0.328E+03   -.465E+02 -.129E+03 -.354E+03   0.241E+02 0.399E+01 0.253E+02
   0.152E+02 -.204E+03 0.393E+03   -.121E+02 0.199E+03 -.424E+03   -.305E+01 0.448E+01 0.311E+02
   0.146E+03 0.392E+03 -.245E+03   -.152E+03 -.391E+03 0.270E+03   0.626E+01 -.981E+00 -.258E+02
   0.592E+02 0.322E+03 0.365E+03   -.627E+02 -.336E+03 -.383E+03   0.369E+01 0.138E+02 0.178E+02
   0.279E+03 0.463E+01 -.289E+03   -.287E+03 -.285E+02 0.314E+03   0.791E+01 0.240E+02 -.252E+02
   -.128E+03 -.111E+03 0.333E+03   0.148E+03 0.881E+02 -.356E+03   -.200E+02 0.226E+02 0.236E+02
   -.195E+03 -.173E+03 0.372E+03   0.218E+03 0.165E+03 -.402E+03   -.230E+02 0.766E+01 0.299E+02
   -.113E+02 -.416E+03 -.244E+03   0.354E+02 0.444E+03 0.257E+03   -.241E+02 -.278E+02 -.132E+02
   0.701E+02 0.294E+03 0.482E+03   -.756E+02 -.308E+03 -.506E+03   0.547E+01 0.141E+02 0.244E+02
   0.210E+03 -.102E+02 0.269E+03   -.208E+03 0.347E+02 -.281E+03   -.208E+01 -.246E+02 0.113E+02
   -.162E+03 0.275E+02 -.374E+03   0.161E+03 -.497E+02 0.398E+03   0.113E+01 0.222E+02 -.250E+02
   0.204E+03 -.670E+02 0.278E+03   -.198E+03 0.950E+02 -.288E+03   -.583E+01 -.283E+02 0.982E+01
   0.217E+03 0.808E+02 0.326E+03   -.217E+03 -.685E+02 -.344E+03   -.274E+00 -.124E+02 0.182E+02
   -.178E+03 0.369E+02 -.296E+03   0.170E+03 -.618E+02 0.309E+03   0.837E+01 0.251E+02 -.136E+02
   -.247E+03 0.525E+02 -.284E+03   0.244E+03 -.752E+02 0.297E+03   0.338E+01 0.229E+02 -.134E+02
   0.143E+03 -.377E+03 -.158E+02   -.148E+03 0.397E+03 0.201E+02   0.468E+01 -.201E+02 -.430E+01
   0.146E+03 -.455E+03 0.170E+02   -.151E+03 0.480E+03 -.198E+02   0.517E+01 -.257E+02 0.289E+01
   0.738E+02 0.205E+03 -.466E+02   -.694E+02 -.213E+03 0.243E+02   -.435E+01 0.832E+01 0.224E+02
   -.885E+02 -.102E+02 -.213E+03   0.817E+02 0.644E+01 0.208E+03   0.684E+01 0.377E+01 0.493E+01
   0.457E+02 0.160E+03 0.845E+01   -.477E+02 -.150E+03 -.363E+02   0.196E+01 -.957E+01 0.274E+02
   0.345E+03 0.315E+03 0.798E+02   -.362E+03 -.327E+03 -.901E+02   0.178E+02 0.121E+02 0.103E+02
   -.311E+03 -.866E+02 -.304E+02   0.329E+03 0.101E+03 0.650E+01   -.178E+02 -.148E+02 0.239E+02
   -.343E+03 -.618E+02 -.388E+02   0.359E+03 0.727E+02 0.146E+02   -.160E+02 -.109E+02 0.244E+02
   0.945E+02 -.140E+03 -.491E+01   -.105E+03 0.131E+03 -.180E+02   0.106E+02 0.906E+01 0.229E+02
   0.311E+03 0.981E+02 0.239E+02   -.330E+03 -.113E+03 0.618E+00   0.194E+02 0.154E+02 -.245E+02
   -.344E+02 0.181E+03 0.152E+02   0.386E+02 -.187E+03 0.109E+02   -.427E+01 0.565E+01 -.262E+02
   0.174E+03 -.172E+03 0.196E+03   -.170E+03 0.187E+03 -.184E+03   -.426E+01 -.149E+02 -.115E+02
   0.310E+03 0.124E+01 0.370E+02   -.340E+03 -.336E+01 -.384E+02   0.299E+02 0.211E+01 0.140E+01
   -.252E+03 0.472E+03 -.884E+02   0.263E+03 -.496E+03 0.970E+02   -.106E+02 0.244E+02 -.867E+01
   -.156E+03 0.456E+03 -.375E+02   0.160E+03 -.479E+03 0.438E+02   -.434E+01 0.236E+02 -.640E+01
   -.202E+03 -.193E+03 0.694E+02   0.216E+03 0.196E+03 -.452E+02   -.145E+02 -.301E+01 -.241E+02
   -.153E+03 -.229E+03 0.634E+02   0.155E+03 0.240E+03 -.400E+02   -.192E+01 -.114E+02 -.235E+02
   -.535E+02 -.780E+02 0.815E+02   0.497E+02 0.643E+02 -.620E+02   0.386E+01 0.137E+02 -.195E+02
 -----------------------------------------------------------------------------------------------
   0.100E+02 0.498E+02 0.121E+02   -.102E-11 0.753E-12 -.696E-12   -.991E+01 -.496E+02 -.124E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.34207      3.91450      7.28280         0.054583      0.086698     -0.034364
     -1.21466      2.60888     12.20151         0.026005      0.019377     -0.028318
     -1.54282      2.69845      1.43841         0.009824     -0.030642      0.020037
      3.27593      7.78109      7.66486         0.048947      0.101431      0.026369
      3.19956      2.86894      5.85112         0.059885     -0.135720      0.196097
     -1.21940     10.48626     10.67813        -0.040815      0.082364     -0.092144
      5.26869      9.18241      1.59464         0.030159      0.035360     -0.008054
      8.43657      1.46965      3.03363         0.042264      0.002567     -0.003184
      8.75642      8.96769     12.56767        -0.099819      0.025395     -0.036216
     -3.72931     11.48715     12.46969         0.055199      0.036450      0.034117
      5.68717      8.92443     12.37405        -0.047626     -0.023745     -0.017635
      8.42954      9.20741      1.64291         0.040405     -0.001181     -0.008320
      1.51088      2.68752      1.62526        -0.050140     -0.114981     -0.011207
     -1.29146      5.16619      7.48074        -0.018085      0.072033      0.028402
      9.91037      4.15478      3.19093         0.024982      0.016858     -0.026904
      5.49597      1.32724      2.83104        -0.035324     -0.083083      0.085921
      1.78169      5.17887     10.79922        -0.006395      0.025928      0.045889
      8.68632      1.23726      6.08384        -0.064658     -0.036222      0.050454
     -1.30358     10.51213      7.71640        -0.030773      0.008442     -0.077115
      5.43972      6.72753      3.39363         0.055476      0.083048      0.030752
      1.83603     10.52736     10.79047        -0.017353     -0.036947     -0.016458
     -2.72590      7.83832     10.54843         0.069917     -0.008995     -0.049461
      8.73516      6.61950      6.34971         0.003916      0.061889      0.004744
     -1.27869      5.14557     10.70077        -0.011345     -0.025031      0.009546
      5.64297      1.21908      6.06226        -0.133633     -0.133583      0.321421
      5.82044      6.81369      6.64489        -0.042875      0.058012     -0.026834
     -2.80246      7.75036      7.46387         0.030693      0.102366     -0.024888
      3.86659      3.98275      2.99345        -0.045342      0.160777     -0.018270
      3.28991      7.81979     10.83524         0.019327     -0.028915     -0.066322
     10.22467      4.01158      6.32584         0.014074     -0.042686      0.025347
      3.03834      0.06370      1.78284        -0.073852     -0.163504     -0.004261
      1.80991      5.12269      7.54909        -0.017243     -0.041494     -0.083514
      1.81586     10.36576      7.59921        -0.064127     -0.053430     -0.128915
      1.82368      2.50988     12.24895        -0.003235     -0.018809     -0.038527
      8.43665      6.65479      3.19414        -0.055659      0.051672     -0.030306
      4.30258     11.75963     12.17117         0.090070      0.009673      0.029189
     10.89325      0.24024      1.44788         0.052825     -0.107614     -0.044063
     12.12921      1.13397      1.54833         0.031248      0.046652      0.007883
     -1.35328      8.88096     10.41057        -0.040995     -0.086082      0.000702
      0.12412      5.34793     11.27775         0.049133     -0.000695      0.029119
     -1.71908      6.75995      6.98085         0.058040     -0.119545     -0.028189
      2.53064      6.42520      7.06844        -0.026899     -0.061763     -0.020520
      6.99300      1.57687      6.65178         0.245607      0.030710      0.039406
      5.28168     10.65472     11.96645        -0.038933      0.032392      0.000728
      6.76338      9.69094      1.76012        -0.035208      0.015319      0.000031
     -5.10013     10.47605     12.53568        -0.027130     -0.072302     -0.006029
      8.59531      3.04723      3.15582        -0.017742     -0.033925     -0.012336
      5.60281      5.64264      7.57275        -0.087838     -0.082562      0.086475
      4.79296      2.90987      2.45808        -0.070950      0.126284     -0.000222
      2.42176      8.95178     11.32622        -0.064337      0.096910      0.026718
      0.36184     10.13725      7.27754         0.036416     -0.007645      0.011395
      9.26772      5.04636      6.95500         0.012442     -0.024753      0.014600
      0.32091      2.30798     11.77648         0.000645     -0.016409     -0.007006
      2.12751      1.20516      2.28597        -0.085938      0.145063      0.048850
      7.00332      6.39012      2.70319         0.026462     -0.013844     -0.006201
     11.22389      3.52409      2.30406        -0.032912      0.009218      0.007178
     -2.31399     11.00031     11.70283        -0.009561     -0.007181      0.026540
     -1.81434      3.76748     11.23401         0.002350     -0.024066      0.017897
     11.58790      4.06069      7.04688        -0.060193     -0.023904     -0.022280
      4.80068      7.91399      7.15799        -0.024718      0.039570     -0.019061
     -1.77739     11.61111      6.39630         0.036496     -0.012456     -0.003364
      4.73787      8.00789     11.16617         0.077320      0.015307      0.040550
      4.78668      8.16404      2.73535         0.020187     -0.004499      0.032809
      4.32936      0.07746      2.61080         0.137376      0.070859      0.068051
     -4.00150      7.66721      6.52849        -0.116033     -0.048129     -0.062399
      2.36512      3.72225     11.49997        -0.016114     -0.020625      0.020168
      2.50095      3.95469      2.33873         0.184659      0.054072      0.108107
      3.04671     11.70166     11.35363        -0.038835     -0.010002     -0.028080
      8.81623      8.10452      2.98179        -0.006507     -0.028721      0.005421
      2.39837     11.56202      6.88218         0.006025      0.055329     -0.030707
      2.62262      3.92493      6.97367        -0.059560      0.132428      0.084386
     -4.08752      8.30356     11.39958        -0.015935     -0.003453      0.004640
      9.68304      0.87755      2.05515        -0.148827      0.060650      0.088577
     -0.11709      2.90303      2.07625        -0.028700     -0.013715      0.026913
      0.25972     10.83976     11.24315         0.071463     -0.002440      0.019982
     -2.21098      6.22012     11.14618        -0.022029      0.032774      0.019003
      0.42091      5.03572      6.97642         0.109845      0.020335      0.014224
      2.54130      9.07585      7.04988         0.021411     -0.032210      0.002286
      4.58352      2.31084      6.68660        -0.028991      0.083348     -0.027683
      7.28377      8.58629     12.01563         0.137597      0.002967      0.001551
      4.28707     10.58545      1.90554         0.004452     -0.006791      0.014230
      2.59038      1.30385     11.82538        -0.008068      0.007128     -0.001059
      9.41774      5.69726      2.52435         0.040255     -0.047938     -0.022823
      7.21682      7.36541      6.85714         0.080562     -0.020174      0.012211
      7.08526      1.04758      2.29485        -0.033932      0.021439     -0.024274
     -2.26212      9.15303      7.33302        -0.000740     -0.017289      0.015147
      2.76265      6.48914     11.33825        -0.053402     -0.095452      0.016992
      4.44700      5.36216      2.92464        -0.169296     -0.289153     -0.040551
     11.85203      1.40650     11.99723        -0.060578     -0.102946      0.008354
     -4.51640     10.45845      1.90073         0.030336      0.050161     -0.008257
      9.64134      2.61232      6.53084         0.040539      0.086860      0.010449
     -1.37717      3.03663     13.70923         0.019347      0.001158      0.017335
     -1.39837     11.23935      9.23247         0.009539     -0.011486      0.108778
     -1.17478      4.97939      9.19649         0.012609      0.010786     -0.041623
      3.15048      7.73090      9.26025         0.005031      0.001606     -0.045886
      5.55184      1.46981      4.60040        -0.001131      0.088057     -0.537405
      4.86592      8.77329      0.09796         0.012482     -0.004610      0.025775
      3.41073      0.35723      0.34034        -0.004438      0.032845     -0.082259
     10.47338      4.31420      4.85938        -0.001957     -0.000224      0.034133
      5.47187      6.58987      5.17836         0.009629     -0.035199     -0.038666
     -3.20817      7.39524      8.88040        -0.016353     -0.035147      0.109889
      1.88921      5.03924      9.04637        -0.007269      0.016957     -0.029915
      3.63503      3.71561      4.56103         0.101184      0.162035     -0.349352
     10.66372      0.08459     13.77310        -0.012102     -0.014566     -0.004690
      8.82064      8.40387      0.19171        -0.003944     -0.018948      0.032276
      8.64793      0.75710      4.45358        -0.022169      0.005320     -0.047997
      2.13501     10.45796      9.06669         0.022487      0.002598      0.180104
      1.80311      2.78228     13.73826        -0.024361     -0.029346      0.035076
      8.44813      6.32902      4.69079         0.001197     -0.030707      0.040889
 -----------------------------------------------------------------------------------
    total drift:                                0.113303      0.191919     -0.283260


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.95017817 eV

  energy  without entropy=    -1003.95017817  energy(sigma->0) =    -1003.95017817
 
 d Force =-0.3646169E-02[-0.157E-01, 0.845E-02]  d Energy =-0.2534491E-02-0.111E-02
 d Force =-0.3245711E+01[-0.334E+01,-0.315E+01]  d Ewald  =-0.1839150E+01-0.141E+01


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


    POTLOK:  cpu time      2.2966: real time      2.3024


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


 stress matrix after NEB project (eV)
      0.21558     -0.18364     -0.14849
     -0.18221     -0.40447      0.21299
     -0.14694      0.21109      0.34482
  FORCES: max atom, RMS     0.544573    0.123457
  FORCE total and by dimension    1.288933    0.537405
  Stress total and by dimension    0.727643    0.404473
 Conjugate gradient step on ions:
 trial-energy change:    0.002534  1 .order    0.003579   -0.008650    0.015807
  (g-gl).g = 0.119E-01      g.g   = 0.105E-01  gl.gl    = 0.144E+00
 g(Force)  = 0.102E-01   g(Stress)= 0.289E-03 ortho     =-0.144E-02
 gamma     =   0.08280
 trial     =   0.83725
 opt step  =   0.34821  (harmonic =   0.29611) maximal distance =0.00214125
 next E    = -1003.954586   (d E  =  -0.00187)


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


    WAVPRE:  cpu time      0.0170: real time      0.0172
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      44161.57 KBytes
  max/ min on nodes  :       1647.77        974.19

    ORTHCH:  cpu time      0.1624: real time      0.1628
    POTLOK:  cpu time      2.2549: real time      2.2608
    EDDIAG:  cpu time      0.4832: real time      0.4844
     LOOP+:  cpu time    142.1527: real time    142.5243


--------------------------------------- Ionic step       10  -------------------------------------------




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


    TRIAL :  cpu time      2.6684: real time      2.6756
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6763: real time      2.6835

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) : 0.1032815E-02  (-0.1248865E+00)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1255485 magnetization       0.0569550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.69848595
  Ewald energy   TEWEN  =     -5870.58040777
  -Hartree energ DENC   =    -63803.67229206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.11474572
  PAW double counting   =     84674.74840090   -92109.35024082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.18467013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94913661 eV

  energy without entropy =    -1003.94913661  energy(sigma->0) =    -1003.94913661


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




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


    TRIAL :  cpu time      2.9311: real time      2.9388
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.9323: real time      2.9402

 eigenvalue-minimisations  :  3470
 total energy-change (2. order) :-0.5718467E-02  (-0.5718468E-02)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1255485 magnetization       0.0569550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.69848595
  Ewald energy   TEWEN  =     -5870.58040777
  -Hartree energ DENC   =    -63803.67229206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.11474572
  PAW double counting   =     84674.74840090   -92109.35024082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.19038860
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95485508 eV

  energy without entropy =    -1003.95485508  energy(sigma->0) =    -1003.95485508


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




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


    TRIAL :  cpu time      3.3597: real time      3.3683
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.3608: real time      3.3698

 eigenvalue-minimisations  :  4060
 total energy-change (2. order) :-0.4318767E-03  (-0.4318739E-03)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1255485 magnetization       0.0569550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.69848595
  Ewald energy   TEWEN  =     -5870.58040777
  -Hartree energ DENC   =    -63803.67229206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.11474572
  PAW double counting   =     84674.74840090   -92109.35024082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.19082048
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95528696 eV

  energy without entropy =    -1003.95528696  energy(sigma->0) =    -1003.95528696


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




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


    TRIAL :  cpu time      2.9240: real time      2.9319
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9253: real time      2.9336

 eigenvalue-minimisations  :  3300
 total energy-change (2. order) :-0.2350393E-04  (-0.2350571E-04)
 number of electron     770.9999972 magnetization       1.0000000
 augmentation part      164.1255485 magnetization       0.0569550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.69848595
  Ewald energy   TEWEN  =     -5870.58040777
  -Hartree energ DENC   =    -63803.67229206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.11474572
  PAW double counting   =     84674.74840090   -92109.35024082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.19084398
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95531046 eV

  energy without entropy =    -1003.95531046  energy(sigma->0) =    -1003.95531046


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




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


    TRIAL :  cpu time      2.0609: real time      2.0658
    CORREC:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1308: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time      2.1932: real time      2.1988

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.3979221E-05  (-0.3979258E-05)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.1247991 magnetization       0.0569897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.69848595
  Ewald energy   TEWEN  =     -5870.58040777
  -Hartree energ DENC   =    -63803.67229206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.11474572
  PAW double counting   =     84674.74840090   -92109.35024082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21687.19084796
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95531444 eV

  energy without entropy =    -1003.95531444  energy(sigma->0) =    -1003.95531444


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4597
    SETDIJ:  cpu time      1.7730: real time      1.7772
    TRIAL :  cpu time      1.7476: real time      1.7519
    CORREC:  cpu time      3.0873: real time      3.0949
    CHARGE:  cpu time      0.1313: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time      7.1988: real time      7.2165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2334006E-02  (-0.1387625E-03)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.1218890 magnetization       0.0569897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.69848595
  Ewald energy   TEWEN  =     -5870.58040777
  -Hartree energ DENC   =    -63808.71604125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.37306012
  PAW double counting   =     84662.65410429   -92097.01951856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21682.63950480
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95298043 eV

  energy without entropy =    -1003.95298043  energy(sigma->0) =    -1003.95298043


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4496: real time      0.4507
    SETDIJ:  cpu time      1.7965: real time      1.8007
    TRIAL :  cpu time      1.7400: real time      1.7443
    CORREC:  cpu time      3.1691: real time      3.1768
    CHARGE:  cpu time      0.1331: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time      7.2891: real time      7.3072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1330336E-03  (-0.7604513E-03)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.1209358 magnetization       0.0570155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.69848595
  Ewald energy   TEWEN  =     -5870.58040777
  -Hartree energ DENC   =    -63808.01763329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.34176643
  PAW double counting   =     84662.43800909   -92096.54763493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21683.56254055
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95311347 eV

  energy without entropy =    -1003.95311347  energy(sigma->0) =    -1003.95311347


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4661: real time      0.4672
    SETDIJ:  cpu time      1.8047: real time      1.8090
    TRIAL :  cpu time      1.7384: real time      1.7428
    CORREC:  cpu time      3.0819: real time      3.0894
    CHARGE:  cpu time      0.1360: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      7.2280: real time      7.2459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7904645E-03  (-0.9870634E-04)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.1196921 magnetization       0.0570398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.69848595
  Ewald energy   TEWEN  =     -5870.58040777
  -Hartree energ DENC   =    -63806.43701425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.23810538
  PAW double counting   =     84665.98471790   -92100.36335215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.77128059
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95390393 eV

  energy without entropy =    -1003.95390393  energy(sigma->0) =    -1003.95390393


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5061: real time      0.5073
    SETDIJ:  cpu time      1.7727: real time      1.7769
    TRIAL :  cpu time      1.7846: real time      1.7890
    CORREC:  cpu time      3.1270: real time      3.1346
    CHARGE:  cpu time      0.1309: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time      7.3223: real time      7.3405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9470282E-04  (-0.5691772E-04)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.1172515 magnetization       0.0570489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.69848595
  Ewald energy   TEWEN  =     -5870.58040777
  -Hartree energ DENC   =    -63806.38197709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.23153661
  PAW double counting   =     84666.56776202   -92100.96958078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.79665916
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95399864 eV

  energy without entropy =    -1003.95399864  energy(sigma->0) =    -1003.95399864


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




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


    POTLOK:  cpu time      0.4567: real time      0.4578
    SETDIJ:  cpu time      1.8049: real time      1.8092
    TRIAL :  cpu time      1.7138: real time      1.7181
    CORREC:  cpu time      3.0973: real time      3.1049
    CHARGE:  cpu time      0.1311: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time      7.2048: real time      7.2227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5476468E-04  (-0.1273719E-03)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.1156312 magnetization       0.0570351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.69848595
  Ewald energy   TEWEN  =     -5870.58040777
  -Hartree energ DENC   =    -63806.22192354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22493896
  PAW double counting   =     84666.63836106   -92100.92621164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.06413803
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95405340 eV

  energy without entropy =    -1003.95405340  energy(sigma->0) =    -1003.95405340


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4520: real time      0.4531
    SETDIJ:  cpu time      1.7799: real time      1.7841
    TRIAL :  cpu time      1.7098: real time      1.7141
    CORREC:  cpu time      3.1241: real time      3.1317
    CHARGE:  cpu time      0.1309: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time      7.1979: real time      7.2156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1277493E-03  (-0.5059003E-04)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.1164691 magnetization       0.0570229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.69848595
  Ewald energy   TEWEN  =     -5870.58040777
  -Hartree energ DENC   =    -63806.43211661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.23698881
  PAW double counting   =     84667.00924655   -92101.33029449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.83292519
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95418115 eV

  energy without entropy =    -1003.95418115  energy(sigma->0) =    -1003.95418115


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4761: real time      0.4772
    SETDIJ:  cpu time      1.7940: real time      1.7983
    TRIAL :  cpu time      1.7161: real time      1.7204
    CORREC:  cpu time      3.1016: real time      3.1092
    CHARGE:  cpu time      0.1308: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time      7.2196: real time      7.2375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5923783E-04  (-0.9816832E-04)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.1244904 magnetization       0.0570203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.69848595
  Ewald energy   TEWEN  =     -5870.58040777
  -Hartree energ DENC   =    -63806.33470831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.23451347
  PAW double counting   =     84666.91422560   -92101.23552795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.92766297
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95424039 eV

  energy without entropy =    -1003.95424039  energy(sigma->0) =    -1003.95424039


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4532: real time      0.4542
    SETDIJ:  cpu time      2.1968: real time      2.2020
    TRIAL :  cpu time      1.8294: real time      1.8339
    CORREC:  cpu time      3.2185: real time      3.2280
    CHARGE:  cpu time      0.1305: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time      7.8293: real time      7.8502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6607565E-04  (-0.5484815E-04)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.1243646 magnetization       0.0570434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.69848595
  Ewald energy   TEWEN  =     -5870.58040777
  -Hartree energ DENC   =    -63806.25439942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.23186007
  PAW double counting   =     84666.90318746   -92101.47473819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.75513616
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95430646 eV

  energy without entropy =    -1003.95430646  energy(sigma->0) =    -1003.95430646


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4519: real time      0.4529
    SETDIJ:  cpu time      1.8059: real time      1.8106
    TRIAL :  cpu time      1.7028: real time      1.7077
    CORREC:  cpu time      3.0910: real time      3.0991
    CHARGE:  cpu time      0.1307: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time      7.1835: real time      7.2026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5076270E-04  (-0.1186600E-04)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.1238338 magnetization       0.0570661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.69848595
  Ewald energy   TEWEN  =     -5870.58040777
  -Hartree energ DENC   =    -63806.31859363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.23404098
  PAW double counting   =     84667.02816648   -92101.60873969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.68415114
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95435723 eV

  energy without entropy =    -1003.95435723  energy(sigma->0) =    -1003.95435723


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4592
    SETDIJ:  cpu time      1.7786: real time      1.7831
    TRIAL :  cpu time      1.7032: real time      1.7079
    CORREC:  cpu time      3.0717: real time      3.0799
    EDDIAG:  cpu time      0.4645: real time      0.4659
    CHARGE:  cpu time      0.1307: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time      7.6079: real time      7.6284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5062990E-05  (-0.4438271E-05)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.1234005 magnetization       0.0570800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.69848595
  Ewald energy   TEWEN  =     -5870.58040777
  -Hartree energ DENC   =    -63806.31191034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.23333474
  PAW double counting   =     84667.09650215   -92101.64741007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.71979855
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95436229 eV

  energy without entropy =    -1003.95436229  energy(sigma->0) =    -1003.95436229


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


  average scaling for gradient   0.5342


 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 -88.1778       2 -54.1669       3 -52.7463       4 -54.7548       5 -54.9562
       6 -50.7951       7 -51.9222       8 -52.2013       9 -50.2327      10-103.8955
      11-104.6957      12-103.9432      13-105.4147      14-106.1250      15-104.6900
      16-105.4553      17-106.3233      18-105.7565      19-105.0478      20-105.3923
      21-105.4016      22-104.1989      23-105.4689      24 -85.2844      25 -85.7765
      26 -85.1782      27 -84.4006      28 -85.4476      29 -85.4422      30 -84.8214
      31 -84.0808      32 -86.6309      33 -85.3744      34 -85.1678      35 -84.0442
      36 -86.0408      37 -86.1501      38-126.3463      39-122.9499      40-125.6079
      41-124.9524      42-127.2648      43-125.9471      44-125.5833      45-123.2435
      46-122.4534      47-123.6614      48-125.1934      49-125.4628      50-125.4297
      51-125.3641      52-125.0205      53-126.3147      54-124.6116      55-124.4554
      56-124.0314      57-122.6989      58-126.2890      59-125.1837      60-126.4337
      61-125.6137      62-125.2119      63-123.6686      64-124.5280      65-124.7375
      66-125.4404      67-125.3673      68-125.7591      69-124.1082      70-125.4268
      71-127.4342      72-122.4944      73-126.2510      74-124.1907      75-123.1496
      76-124.9514      77-126.3055      78-126.5276      79-127.6247      80-122.5834
      81-125.9841      82-124.7982      83-124.2837      84-125.2378      85-123.8479
      86-124.7904      87-125.6733      88-125.3516      89-126.8654      90-124.2583
      91-125.2056      92-125.6135      93-123.0761      94-125.5964      95-126.7700
      96-125.8319      97-123.5626      98-124.2369      99-124.8117     100-125.4030
     101-124.4556     102-126.4926     103-126.8727     104-127.2564     105-122.2233
     106-123.9698     107-125.5011     108-125.4097     109-124.5988
 
 
 
 E-fermi :  -0.7529     XC(G=0):  -6.7264     alpha+bet : -6.1786

 Fermi energy:        -0.7528939403

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9043      1.00000
      2    -140.7077      1.00000
      3    -140.1146      1.00000
      4    -138.6793      1.00000
      5    -138.1339      1.00000
      6    -137.8599      1.00000
      7    -136.7305      1.00000
      8    -136.1626      1.00000
      9    -115.5290      1.00000
     10    -107.1469      1.00000
     11    -106.9498      1.00000
     12    -106.5814      1.00000
     13    -106.2943      1.00000
     14    -106.2745      1.00000
     15    -106.2380      1.00000
     16    -106.2222      1.00000
     17    -106.2174      1.00000
     18    -105.8694      1.00000
     19    -105.5186      1.00000
     20    -105.5139      1.00000
     21    -105.0208      1.00000
     22    -104.7656      1.00000
     23    -104.7151      1.00000
     24     -95.1666      1.00000
     25     -95.1369      1.00000
     26     -95.1155      1.00000
     27     -94.9517      1.00000
     28     -94.9230      1.00000
     29     -94.9099      1.00000
     30     -94.3501      1.00000
     31     -94.3349      1.00000
     32     -94.3095      1.00000
     33     -92.9529      1.00000
     34     -92.8905      1.00000
     35     -92.8346      1.00000
     36     -92.4213      1.00000
     37     -92.3180      1.00000
     38     -92.3080      1.00000
     39     -92.1549      1.00000
     40     -92.0387      1.00000
     41     -92.0335      1.00000
     42     -90.9532      1.00000
     43     -90.9461      1.00000
     44     -90.9361      1.00000
     45     -90.3881      1.00000
     46     -90.3774      1.00000
     47     -90.3695      1.00000
     48     -71.5684      1.00000
     49     -71.3751      1.00000
     50     -71.3579      1.00000
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     52     -66.8713      1.00000
     53     -66.8527      1.00000
     54     -66.7118      1.00000
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    478       8.3931      0.00000
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    520       9.7727      0.00000
 Fermi energy:        -0.7528939403

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8095      1.00000
      2    -140.7077      1.00000
      3    -140.1145      1.00000
      4    -138.6793      1.00000
      5    -138.1339      1.00000
      6    -137.8599      1.00000
      7    -136.7305      1.00000
      8    -136.1627      1.00000
      9    -115.5253      1.00000
     10    -107.1469      1.00000
     11    -106.9498      1.00000
     12    -106.5813      1.00000
     13    -106.2943      1.00000
     14    -106.2745      1.00000
     15    -106.2380      1.00000
     16    -106.2222      1.00000
     17    -106.2174      1.00000
     18    -105.8694      1.00000
     19    -105.5186      1.00000
     20    -105.5139      1.00000
     21    -105.0208      1.00000
     22    -104.7656      1.00000
     23    -104.7151      1.00000
     24     -95.0320      1.00000
     25     -95.0142      1.00000
     26     -94.9516      1.00000
     27     -94.9470      1.00000
     28     -94.9230      1.00000
     29     -94.9099      1.00000
     30     -94.3500      1.00000
     31     -94.3349      1.00000
     32     -94.3095      1.00000
     33     -92.9529      1.00000
     34     -92.8905      1.00000
     35     -92.8346      1.00000
     36     -92.4213      1.00000
     37     -92.3180      1.00000
     38     -92.3080      1.00000
     39     -92.1549      1.00000
     40     -92.0387      1.00000
     41     -92.0335      1.00000
     42     -90.9532      1.00000
     43     -90.9461      1.00000
     44     -90.9361      1.00000
     45     -90.3881      1.00000
     46     -90.3774      1.00000
     47     -90.3695      1.00000
     48     -71.5642      1.00000
     49     -71.3746      1.00000
     50     -71.3510      1.00000
     51     -66.9036      1.00000
     52     -66.8713      1.00000
     53     -66.8527      1.00000
     54     -66.7118      1.00000
     55     -66.6699      1.00000
     56     -66.6510      1.00000
     57     -66.3406      1.00000
     58     -66.3107      1.00000
     59     -66.2774      1.00000
     60     -66.0595      1.00000
     61     -66.0516      1.00000
     62     -66.0111      1.00000
     63     -66.0042      1.00000
     64     -66.0009      1.00000
     65     -65.9918      1.00000
     66     -65.9816      1.00000
     67     -65.9814      1.00000
     68     -65.9771      1.00000
     69     -65.9728      1.00000
     70     -65.9520      1.00000
     71     -65.9453      1.00000
     72     -65.9361      1.00000
     73     -65.9038      1.00000
     74     -65.8924      1.00000
     75     -65.6364      1.00000
     76     -65.6120      1.00000
     77     -65.5444      1.00000
     78     -65.3019      1.00000
     79     -65.2611      1.00000
     80     -65.2536      1.00000
     81     -65.2369      1.00000
     82     -65.2283      1.00000
     83     -65.1838      1.00000
     84     -64.7950      1.00000
     85     -64.7562      1.00000
     86     -64.6966      1.00000
     87     -64.5280      1.00000
     88     -64.4987      1.00000
     89     -64.4886      1.00000
     90     -64.4558      1.00000
     91     -64.4509      1.00000
     92     -64.3927      1.00000
     93     -25.9175      1.00000
     94     -25.8940      1.00000
     95     -25.3756      1.00000
     96     -25.0727      1.00000
     97     -24.9487      1.00000
     98     -24.7690      1.00000
     99     -24.7654      1.00000
    100     -24.7579      1.00000
    101     -24.6400      1.00000
    102     -24.5192      1.00000
    103     -24.0214      1.00000
    104     -24.0190      1.00000
    105     -23.8036      1.00000
    106     -23.6877      1.00000
    107     -23.5879      1.00000
    108     -23.4777      1.00000
    109     -23.4536      1.00000
    110     -23.3478      1.00000
    111     -23.1904      1.00000
    112     -23.1083      1.00000
    113     -23.0667      1.00000
    114     -23.0497      1.00000
    115     -22.9671      1.00000
    116     -22.8662      1.00000
    117     -22.7947      1.00000
    118     -22.7841      1.00000
    119     -22.6215      1.00000
    120     -22.5648      1.00000
    121     -22.5174      1.00000
    122     -22.4889      1.00000
    123     -22.4226      1.00000
    124     -22.2986      1.00000
    125     -22.2860      1.00000
    126     -22.1638      1.00000
    127     -22.1103      1.00000
    128     -22.1022      1.00000
    129     -22.0765      1.00000
    130     -22.0443      1.00000
    131     -21.9717      1.00000
    132     -21.9527      1.00000
    133     -21.8987      1.00000
    134     -21.8780      1.00000
    135     -21.7433      1.00000
    136     -21.7168      1.00000
    137     -21.7096      1.00000
    138     -21.6257      1.00000
    139     -21.4899      1.00000
    140     -21.4522      1.00000
    141     -21.3476      1.00000
    142     -21.1562      1.00000
    143     -21.1347      1.00000
    144     -21.0879      1.00000
    145     -21.0349      1.00000
    146     -21.0170      1.00000
    147     -20.9338      1.00000
    148     -20.9085      1.00000
    149     -20.8345      1.00000
    150     -20.8129      1.00000
    151     -20.5325      1.00000
    152     -20.3551      1.00000
    153     -20.3301      1.00000
    154     -20.1178      1.00000
    155     -19.8825      1.00000
    156     -19.8486      1.00000
    157     -19.7520      1.00000
    158     -19.4694      1.00000
    159     -19.2615      1.00000
    160     -19.0862      1.00000
    161     -18.9368      1.00000
    162     -18.6938      1.00000
    163     -18.5735      1.00000
    164     -18.4125      1.00000
    165     -14.4665      1.00000
    166     -14.3753      1.00000
    167     -13.5521      1.00000
    168     -13.2716      1.00000
    169     -12.7906      1.00000
    170     -12.4796      1.00000
    171     -12.3614      1.00000
    172     -12.2707      1.00000
    173     -12.0267      1.00000
    174     -11.9090      1.00000
    175     -11.5994      1.00000
    176     -11.5279      1.00000
    177     -11.4324      1.00000
    178     -11.1762      1.00000
    179     -11.1390      1.00000
    180     -11.0495      1.00000
    181     -10.7860      1.00000
    182     -10.5712      1.00000
    183     -10.5148      1.00000
    184     -10.4524      1.00000
    185     -10.4373      1.00000
    186     -10.2490      1.00000
    187     -10.2110      1.00000
    188     -10.0926      1.00000
    189      -9.9445      1.00000
    190      -9.8393      1.00000
    191      -9.7691      1.00000
    192      -9.7268      1.00000
    193      -9.6645      1.00000
    194      -9.6219      1.00000
    195      -9.5207      1.00000
    196      -9.4644      1.00000
    197      -9.3816      1.00000
    198      -9.3286      1.00000
    199      -9.2060      1.00000
    200      -9.1195      1.00000
    201      -9.0663      1.00000
    202      -8.9591      1.00000
    203      -8.9174      1.00000
    204      -8.8549      1.00000
    205      -8.7807      1.00000
    206      -8.7362      1.00000
    207      -8.6978      1.00000
    208      -8.6636      1.00000
    209      -8.4901      1.00000
    210      -8.4551      1.00000
    211      -8.3743      1.00000
    212      -8.3087      1.00000
    213      -8.2904      1.00000
    214      -8.2709      1.00000
    215      -8.1836      1.00000
    216      -8.0791      1.00000
    217      -8.0438      1.00000
    218      -8.0118      1.00000
    219      -7.9386      1.00000
    220      -7.9012      1.00000
    221      -7.8746      1.00000
    222      -7.8008      1.00000
    223      -7.7048      1.00000
    224      -7.6342      1.00000
    225      -7.5836      1.00000
    226      -7.5262      1.00000
    227      -7.4797      1.00000
    228      -7.4281      1.00000
    229      -7.3340      1.00000
    230      -7.2692      1.00000
    231      -7.2458      1.00000
    232      -7.2022      1.00000
    233      -7.1425      1.00000
    234      -7.1180      1.00000
    235      -7.0548      1.00000
    236      -7.0167      1.00000
    237      -6.9569      1.00000
    238      -6.9109      1.00000
    239      -6.8374      1.00000
    240      -6.7451      1.00000
    241      -6.7143      1.00000
    242      -6.6482      1.00000
    243      -6.6019      1.00000
    244      -6.5466      1.00000
    245      -6.5012      1.00000
    246      -6.4673      1.00000
    247      -6.4352      1.00000
    248      -6.4108      1.00000
    249      -6.3638      1.00000
    250      -6.3079      1.00000
    251      -6.2868      1.00000
    252      -6.2325      1.00000
    253      -6.2168      1.00000
    254      -6.1632      1.00000
    255      -6.1344      1.00000
    256      -6.1101      1.00000
    257      -6.0832      1.00000
    258      -6.0754      1.00000
    259      -6.0305      1.00000
    260      -5.9699      1.00000
    261      -5.9338      1.00000
    262      -5.8763      1.00000
    263      -5.8575      1.00000
    264      -5.8365      1.00000
    265      -5.7750      1.00000
    266      -5.7413      1.00000
    267      -5.7089      1.00000
    268      -5.6762      1.00000
    269      -5.6531      1.00000
    270      -5.6410      1.00000
    271      -5.6206      1.00000
    272      -5.5825      1.00000
    273      -5.5406      1.00000
    274      -5.5179      1.00000
    275      -5.5087      1.00000
    276      -5.4867      1.00000
    277      -5.4779      1.00000
    278      -5.4548      1.00000
    279      -5.4084      1.00000
    280      -5.3791      1.00000
    281      -5.3535      1.00000
    282      -5.3340      1.00000
    283      -5.3117      1.00000
    284      -5.2805      1.00000
    285      -5.2615      1.00000
    286      -5.2273      1.00000
    287      -5.1982      1.00000
    288      -5.1690      1.00000
    289      -5.1387      1.00000
    290      -5.1167      1.00000
    291      -5.0887      1.00000
    292      -5.0418      1.00000
    293      -4.9966      1.00000
    294      -4.9705      1.00000
    295      -4.9527      1.00000
    296      -4.9237      1.00000
    297      -4.9114      1.00000
    298      -4.8886      1.00000
    299      -4.8685      1.00000
    300      -4.8413      1.00000
    301      -4.8169      1.00000
    302      -4.7877      1.00000
    303      -4.7530      1.00000
    304      -4.7294      1.00000
    305      -4.6978      1.00000
    306      -4.6418      1.00000
    307      -4.5933      1.00000
    308      -4.5755      1.00000
    309      -4.5582      1.00000
    310      -4.4890      1.00000
    311      -4.4842      1.00000
    312      -4.4356      1.00000
    313      -4.3866      1.00000
    314      -4.3800      1.00000
    315      -4.3397      1.00000
    316      -4.3274      1.00000
    317      -4.2863      1.00000
    318      -4.2454      1.00000
    319      -4.2332      1.00000
    320      -4.2243      1.00000
    321      -4.1876      1.00000
    322      -4.1489      1.00000
    323      -4.1384      1.00000
    324      -4.1338      1.00000
    325      -4.0995      1.00000
    326      -4.0981      1.00000
    327      -4.0905      1.00000
    328      -4.0525      1.00000
    329      -4.0034      1.00000
    330      -3.9778      1.00000
    331      -3.9550      1.00000
    332      -3.8758      1.00000
    333      -3.8467      1.00000
    334      -3.8130      1.00000
    335      -3.7877      1.00000
    336      -3.7631      1.00000
    337      -3.7380      1.00000
    338      -3.7277      1.00000
    339      -3.6780      1.00000
    340      -3.6588      1.00000
    341      -3.6525      1.00000
    342      -3.6150      1.00000
    343      -3.5795      1.00000
    344      -3.5269      1.00000
    345      -3.4900      1.00000
    346      -3.4595      1.00000
    347      -3.4299      1.00000
    348      -3.3685      1.00000
    349      -3.3295      1.00000
    350      -3.3053      1.00000
    351      -3.2623      1.00000
    352      -3.1197      1.00000
    353      -3.0932      1.00000
    354      -3.0885      1.00000
    355      -3.0511      1.00000
    356      -2.9843      1.00000
    357      -2.9499      1.00000
    358      -2.9356      1.00000
    359      -2.8979      1.00000
    360      -2.8790      1.00000
    361      -2.8459      1.00000
    362      -2.8226      1.00000
    363      -2.7977      1.00000
    364      -2.7623      1.00000
    365      -2.7182      1.00000
    366      -2.6586      1.00000
    367      -2.6466      1.00000
    368      -2.5772      1.00000
    369      -2.4915      1.00000
    370      -2.4636      1.00000
    371      -2.3802      1.00000
    372      -2.2533      1.00000
    373      -2.1843      1.00000
    374      -2.0341      1.00000
    375      -1.9302      1.00000
    376      -1.8873      1.00000
    377      -1.8099      1.00000
    378      -1.7376      1.00000
    379      -1.7098      1.00000
    380      -1.6269      1.00000
    381      -1.4762      1.00000
    382      -1.4204      1.00000
    383      -1.4114      1.00000
    384      -1.2138      1.00000
    385      -1.0690      1.00000
    386       0.3431      0.00000
    387       3.2199      0.00000
    388       3.6931      0.00000
    389       4.1232      0.00000
    390       4.3116      0.00000
    391       4.5466      0.00000
    392       4.6979      0.00000
    393       4.7755      0.00000
    394       4.8456      0.00000
    395       4.9353      0.00000
    396       5.1033      0.00000
    397       5.2505      0.00000
    398       5.3150      0.00000
    399       5.3458      0.00000
    400       5.4032      0.00000
    401       5.4876      0.00000
    402       5.5229      0.00000
    403       5.6153      0.00000
    404       5.6877      0.00000
    405       5.7570      0.00000
    406       5.8265      0.00000
    407       5.9283      0.00000
    408       5.9356      0.00000
    409       6.0079      0.00000
    410       6.0564      0.00000
    411       6.1152      0.00000
    412       6.1317      0.00000
    413       6.1741      0.00000
    414       6.2374      0.00000
    415       6.3182      0.00000
    416       6.3653      0.00000
    417       6.3960      0.00000
    418       6.4775      0.00000
    419       6.5285      0.00000
    420       6.5750      0.00000
    421       6.5946      0.00000
    422       6.6326      0.00000
    423       6.6874      0.00000
    424       6.6963      0.00000
    425       6.7156      0.00000
    426       6.7427      0.00000
    427       6.8160      0.00000
    428       6.8855      0.00000
    429       6.9157      0.00000
    430       6.9471      0.00000
    431       6.9631      0.00000
    432       6.9958      0.00000
    433       7.0487      0.00000
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    435       7.1114      0.00000
    436       7.1329      0.00000
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    446       7.5258      0.00000
    447       7.5340      0.00000
    448       7.5513      0.00000
    449       7.5923      0.00000
    450       7.6239      0.00000
    451       7.6500      0.00000
    452       7.6777      0.00000
    453       7.7025      0.00000
    454       7.7263      0.00000
    455       7.7613      0.00000
    456       7.7769      0.00000
    457       7.8038      0.00000
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    459       7.8408      0.00000
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    476       8.3581      0.00000
    477       8.3734      0.00000
    478       8.4008      0.00000
    479       8.4323      0.00000
    480       8.4657      0.00000
    481       8.4700      0.00000
    482       8.4889      0.00000
    483       8.5394      0.00000
    484       8.5453      0.00000
    485       8.5667      0.00000
    486       8.6103      0.00000
    487       8.6989      0.00000
    488       8.7210      0.00000
    489       8.7507      0.00000
    490       8.7756      0.00000
    491       8.7851      0.00000
    492       8.8343      0.00000
    493       8.8748      0.00000
    494       8.9018      0.00000
    495       8.9297      0.00000
    496       8.9496      0.00000
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    499       9.0684      0.00000
    500       9.0944      0.00000
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    506       9.3035      0.00000
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    508       9.3667      0.00000
    509       9.4177      0.00000
    510       9.4469      0.00000
    511       9.4655      0.00000
    512       9.5026      0.00000
    513       9.5723      0.00000
    514       9.5949      0.00000
    515       9.6309      0.00000
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    517       9.6886      0.00000
    518       9.7076      0.00000
    519       9.7679      0.00000
    520       9.8112      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.896  16.359 -16.498   0.148  -0.019  -0.022   0.130  -0.017
 16.359   3.732  -6.555  -0.021   0.003   0.002  -0.018   0.004
-16.498  -6.555  15.568   0.029  -0.010  -0.014   0.013  -0.003
  0.148  -0.021   0.029 -74.282  -0.011  -0.009 -64.736  -0.004
 -0.019   0.003  -0.010  -0.011 -74.290  -0.003  -0.004 -64.763
 -0.022   0.002  -0.014  -0.009  -0.003 -74.269  -0.002  -0.001
  0.130  -0.018   0.013 -64.736  -0.004  -0.002 -56.471  -0.000
 -0.017   0.004  -0.003  -0.004 -64.763  -0.001  -0.000 -56.510
 -0.020   0.003  -0.006  -0.002  -0.001 -64.745   0.003   0.000
  0.080  -0.015  -0.002   7.828  -0.049  -0.056   4.348  -0.053
 -0.017   0.002   0.019  -0.049   8.011  -0.015  -0.053   4.550
 -0.012   0.007   0.015  -0.056  -0.015   8.013  -0.062  -0.017
 -0.003   0.027  -0.017  -0.020  -0.004   0.116  -0.018  -0.004
 -0.007   0.023  -0.015  -0.019   0.116  -0.004  -0.017   0.101
 -0.015  -0.026   0.019  -0.070  -0.014   0.008  -0.061  -0.011
 -0.002   0.007  -0.002  -0.004  -0.010  -0.011  -0.004  -0.008
 -0.004  -0.044   0.036  -0.119   0.004  -0.004  -0.104   0.004
  0.060  -0.011  -0.105   0.007  -0.002  -0.087   0.009  -0.001
  0.055  -0.010  -0.090   0.009  -0.086  -0.002   0.010  -0.077
 -0.046   0.011   0.107   0.048   0.014  -0.004   0.043   0.014
  0.018  -0.002  -0.033  -0.002   0.008   0.011  -0.001   0.008
 -0.091   0.020   0.169   0.083   0.001   0.009   0.075   0.000
 -0.104  -0.042   0.045  -0.002   0.006   0.047   0.001   0.006
 -0.091  -0.035   0.037  -0.005   0.048   0.006  -0.002   0.038
  0.095   0.042  -0.048  -0.022  -0.018   0.005  -0.017  -0.016
 -0.030  -0.013   0.013   0.006  -0.012  -0.014   0.006  -0.011
  0.166   0.066  -0.075  -0.039  -0.005  -0.018  -0.031  -0.005
 -0.003   0.001   0.008  -0.037  -0.003   0.012  -0.026  -0.002
 -0.005  -0.001   0.012   0.008   0.012   0.011   0.006   0.008
 -0.002   0.000   0.007  -0.032   0.010  -0.006  -0.022   0.006
  0.002   0.001  -0.006  -0.014  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.002  -0.006   0.003  -0.009  -0.004   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.001  -0.012  -0.015
  0.006   0.001  -0.014  -0.026  -0.003  -0.028  -0.018  -0.002
  0.004   0.001  -0.007   0.052   0.007  -0.001   0.058   0.007
  0.009   0.006  -0.001  -0.013  -0.010  -0.007  -0.014  -0.015
  0.004   0.001  -0.005   0.048   0.000   0.009   0.052  -0.006
 -0.005  -0.003   0.000   0.021   0.023   0.006   0.023   0.029
 -0.002  -0.002  -0.001   0.009  -0.001   0.012   0.010  -0.003
 -0.007  -0.005  -0.000   0.025   0.019   0.004   0.028   0.026
 -0.012  -0.008  -0.000   0.039   0.007   0.026   0.042   0.006
 pseudopotential strength for first ion, spin component:           2
-79.896  16.358 -16.498   0.148  -0.019  -0.020   0.130  -0.017
 16.358   3.732  -6.554  -0.021   0.003   0.001  -0.018   0.004
-16.498  -6.554  15.574   0.029  -0.010  -0.012   0.012  -0.003
  0.148  -0.021   0.029 -74.280  -0.009  -0.010 -64.734  -0.003
 -0.019   0.003  -0.010  -0.009 -74.289  -0.003  -0.003 -64.763
 -0.020   0.001  -0.012  -0.010  -0.003 -74.265  -0.003  -0.001
  0.130  -0.018   0.012 -64.734  -0.003  -0.003 -56.469   0.001
 -0.017   0.004  -0.003  -0.003 -64.763  -0.001   0.001 -56.509
 -0.018   0.002  -0.004  -0.003  -0.001 -64.741   0.002   0.000
  0.079  -0.015  -0.004   7.832  -0.048  -0.060   4.351  -0.053
 -0.017   0.003   0.019  -0.048   8.012  -0.017  -0.053   4.551
 -0.010   0.007   0.014  -0.060  -0.017   8.014  -0.065  -0.019
 -0.005   0.029  -0.021  -0.018  -0.003   0.117  -0.016  -0.003
 -0.005   0.023  -0.015  -0.019   0.115  -0.003  -0.017   0.101
 -0.017  -0.025   0.019  -0.069  -0.014   0.007  -0.061  -0.011
 -0.002   0.008  -0.004  -0.003  -0.009  -0.011  -0.003  -0.007
 -0.003  -0.044   0.034  -0.118   0.004  -0.004  -0.104   0.004
  0.064  -0.012  -0.106   0.004  -0.003  -0.087   0.006  -0.002
  0.053  -0.010  -0.091   0.009  -0.086  -0.003   0.010  -0.077
 -0.045   0.011   0.108   0.048   0.014  -0.003   0.043   0.014
  0.020  -0.003  -0.034  -0.003   0.007   0.010  -0.002   0.007
 -0.091   0.020   0.167   0.082   0.001   0.009   0.074  -0.000
 -0.109  -0.043   0.045   0.002   0.006   0.048   0.005   0.007
 -0.089  -0.035   0.037  -0.005   0.048   0.006  -0.002   0.038
  0.094   0.042  -0.048  -0.022  -0.017   0.003  -0.017  -0.016
 -0.032  -0.014   0.013   0.006  -0.011  -0.014   0.007  -0.009
  0.165   0.066  -0.074  -0.038  -0.004  -0.018  -0.030  -0.005
 -0.003   0.001   0.009  -0.034  -0.002   0.013  -0.024  -0.001
 -0.005  -0.001   0.012   0.008   0.013   0.012   0.006   0.009
 -0.002   0.001   0.007  -0.032   0.010  -0.007  -0.022   0.006
  0.002   0.001  -0.006  -0.015  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.003  -0.007   0.003  -0.009  -0.005   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.002  -0.011  -0.014
  0.006   0.001  -0.015  -0.026  -0.003  -0.029  -0.018  -0.002
  0.004   0.001  -0.008   0.044   0.005  -0.004   0.051   0.004
  0.009   0.006  -0.001  -0.014  -0.010  -0.011  -0.015  -0.015
  0.004   0.001  -0.006   0.048  -0.000   0.010   0.052  -0.007
 -0.004  -0.003  -0.000   0.021   0.024   0.007   0.023   0.030
 -0.002  -0.002  -0.001   0.010   0.000   0.013   0.011  -0.002
 -0.007  -0.005  -0.001   0.022   0.018   0.003   0.025   0.026
 -0.012  -0.009  -0.000   0.038   0.007   0.030   0.041   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.001   0.004   0.002   0.000   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.001   1.008   0.003  -0.303   0.113   0.079   0.324  -0.123  -0.088  -0.008   0.003   0.002  -0.231  -0.190   0.233  -0.066
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.303  -0.001   4.213   0.434   0.512  -2.391  -0.466  -0.550   0.057   0.010   0.012  -0.120  -0.078  -0.003  -0.067
  0.000   0.113   0.000   0.434   2.343   0.148  -0.466  -0.384  -0.159   0.010   0.011   0.003  -0.034   0.041   0.037   0.026
  0.000   0.079   0.001   0.512   0.148   2.452  -0.550  -0.159  -0.502   0.012   0.003   0.014   0.071  -0.028  -0.011   0.039
 -0.003   0.324   0.001  -2.391  -0.466  -0.550   2.585   0.500   0.590  -0.061  -0.011  -0.014   0.131   0.085   0.004   0.073
 -0.000  -0.123  -0.000  -0.466  -0.384  -0.159   0.500   0.432   0.172  -0.011  -0.011  -0.004   0.037  -0.045  -0.041  -0.028
 -0.000  -0.088  -0.001  -0.550  -0.159  -0.502   0.590   0.172   0.560  -0.014  -0.004  -0.014  -0.078   0.030   0.012  -0.043
 -0.000  -0.008  -0.000   0.057   0.010   0.012  -0.061  -0.011  -0.014   0.001   0.000   0.000  -0.004  -0.003  -0.001  -0.002
  0.000   0.003   0.000   0.010   0.011   0.003  -0.011  -0.011  -0.004   0.000   0.000   0.000  -0.001   0.002   0.001   0.001
  0.000   0.002   0.000   0.012   0.003   0.014  -0.014  -0.004  -0.014   0.000   0.000   0.000   0.003  -0.001  -0.001   0.001
 -0.001  -0.231   0.001  -0.120  -0.034   0.071   0.131   0.037  -0.078  -0.004  -0.001   0.003   1.981  -0.034   0.044  -0.012
 -0.001  -0.190   0.001  -0.078   0.041  -0.028   0.085  -0.045   0.030  -0.003   0.002  -0.001  -0.034   1.995   0.040  -0.005
  0.001   0.233  -0.001  -0.003   0.037  -0.011   0.004  -0.041   0.012  -0.001   0.001  -0.001   0.044   0.040   1.967   0.014
 -0.000  -0.066   0.000  -0.067   0.026   0.039   0.073  -0.028  -0.043  -0.002   0.001   0.001  -0.012  -0.005   0.014   2.002
  0.002   0.366  -0.002  -0.046   0.019   0.045   0.051  -0.021  -0.049  -0.003   0.001   0.002   0.064   0.057  -0.074   0.015
 -0.001   0.061   0.000   0.032   0.017  -0.001  -0.035  -0.018   0.002   0.001   0.000  -0.000  -0.017   0.008  -0.010   0.001
 -0.001   0.050   0.000   0.021   0.002   0.017  -0.023  -0.002  -0.018   0.001   0.000   0.000   0.008  -0.019  -0.012  -0.002
  0.001  -0.062  -0.000   0.043   0.001  -0.004  -0.047  -0.002   0.004   0.001   0.000  -0.000  -0.010  -0.011  -0.006  -0.003
 -0.000   0.019   0.000   0.021   0.012   0.011  -0.023  -0.013  -0.012   0.001   0.000   0.000   0.001  -0.002  -0.003  -0.012
  0.001  -0.103  -0.001   0.086   0.001   0.001  -0.094  -0.002  -0.002   0.002   0.000   0.000  -0.016  -0.014   0.018  -0.002
 -0.000   0.008   0.000   0.004   0.002   0.000  -0.005  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.001   0.000
 -0.000   0.007   0.000   0.003   0.001   0.002  -0.003  -0.000  -0.003   0.000   0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.009  -0.000   0.006   0.000  -0.001  -0.007  -0.000   0.001   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
 -0.000   0.003   0.000   0.003   0.002   0.002  -0.003  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.014  -0.000   0.012   0.000   0.000  -0.013  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002  -0.000
  0.000  -0.028  -0.000   0.097   0.012  -0.001  -0.093  -0.012  -0.005   0.002   0.000   0.000  -0.011  -0.005   0.006  -0.002
  0.001  -0.007  -0.000  -0.034  -0.023  -0.023   0.035   0.019   0.020  -0.001  -0.000  -0.000  -0.005  -0.003   0.002  -0.004
  0.000  -0.020  -0.000   0.083  -0.004   0.018  -0.080  -0.001  -0.017   0.002  -0.000   0.000  -0.003  -0.006   0.001  -0.000
 -0.000   0.001   0.000   0.049   0.030   0.015  -0.049  -0.025  -0.015   0.001   0.001   0.000   0.000   0.003  -0.005   0.003
 -0.000  -0.002   0.000   0.017  -0.003   0.013  -0.017   0.001  -0.011   0.000  -0.000   0.000   0.002   0.001  -0.004  -0.005
 -0.001  -0.004  -0.000   0.054   0.033   0.008  -0.053  -0.027  -0.010   0.001   0.001   0.000  -0.000   0.004  -0.000  -0.008
 -0.001  -0.002   0.000   0.079   0.015   0.050  -0.077  -0.016  -0.043   0.002   0.000   0.001   0.006  -0.000   0.002  -0.002
  0.000  -0.001  -0.000   0.009   0.001  -0.002  -0.006  -0.001  -0.001   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003  -0.003  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.000  -0.001  -0.000   0.008  -0.002   0.002  -0.005  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001   0.002   0.000
 -0.000   0.000   0.000   0.004   0.004   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.000
 -0.000  -0.000  -0.000   0.002  -0.001   0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000  -0.001
 -0.000   0.000   0.000   0.007   0.001   0.006  -0.005  -0.001  -0.002   0.000   0.000   0.000  -0.002  -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   0.008  -0.000   0.010   0.002   0.002  -0.011  -0.002  -0.002   0.000   0.000   0.000   0.008   0.000  -0.001   0.004
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.010  -0.000   0.015   0.003   0.002  -0.016  -0.003  -0.002   0.000   0.000   0.000   0.009   0.000  -0.001   0.004
  0.000   0.002  -0.000   0.003   0.000  -0.000  -0.003  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
  0.000   0.002  -0.000   0.002  -0.000  -0.001  -0.002  -0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.000  -0.011   0.000  -0.016  -0.003  -0.002   0.017   0.003   0.003  -0.000  -0.000  -0.000  -0.010  -0.000   0.001  -0.004
 -0.000  -0.002   0.000  -0.003  -0.000  -0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.002
 -0.000  -0.002   0.000  -0.002  -0.000   0.000   0.003   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   0.008  -0.000   0.009   0.001   0.001  -0.010  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.001   0.002
 -0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.004  -0.000   0.004   0.001   0.000  -0.004  -0.002  -0.000   0.000   0.000   0.000   0.002   0.000  -0.000   0.001
  0.000   0.003  -0.000   0.003   0.001   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000   0.001   0.001  -0.001   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  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2533: real time      0.2539
    STRESS:  cpu time      2.5344: real time      2.5408
    FORCOR:  cpu time      0.4153: real time      0.4165
    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  1005.69849  1005.69849  1005.69849
  Ewald    1456.05363 -1471.01434 -5855.96425  -973.08606   650.47620 -1813.36594
  Hartree 24250.55167 21604.42508 17951.31570  -980.19286   527.40376 -1843.54435
  E(xc)   -4578.90167 -4578.91090 -4577.59135    -0.12949     0.16664    -0.32136
  Local  -41110.16718-35519.25493-27501.98718  1959.29965 -1171.41324  3660.34028
  n-local   451.70333   437.32323   420.58944     2.91156    -2.31934     2.17290
  augment  3756.97647  3749.99780  3759.19057    -1.89204    -1.73568    -1.31299
  Kinetic 14768.23800 14771.79441 14798.50062    -7.07043    -2.44822    -4.02981
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.15272     0.05883    -0.24797    -0.15967     0.13012    -0.06127
  in kB       0.10751     0.04141    -0.17455    -0.11239     0.09159    -0.04313
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2276.07
      direct lattice vectors                 reciprocal lattice vectors
    13.952591326  0.119164885  0.150789642     0.071321279  0.041821857 -0.000665515
    -6.869726992 11.713736883 -0.101407284    -0.000728641  0.084945053  0.000291594
     0.156427799 -0.046231415 13.858665676    -0.000781345  0.000166520  0.072166394

  length of vectors
    13.953914952 13.579950815 13.859625583     0.082681530  0.084948679  0.072170815


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.456E+03 0.110E+03 -.964E+03   0.457E+03 -.997E+02 0.963E+03   -.146E+01 -.105E+02 0.670E+00
   0.244E+03 -.491E+02 0.286E+03   -.241E+03 0.538E+02 -.279E+03   -.216E+01 -.472E+01 -.643E+01
   -.153E+02 -.284E+03 -.244E+03   0.163E+02 0.293E+03 0.252E+03   -.108E+01 -.890E+01 -.740E+01
   -.980E+02 -.207E+03 0.192E+03   0.101E+03 0.212E+03 -.191E+03   -.308E+01 -.457E+01 -.109E+01
   0.882E+03 0.606E+03 0.585E+02   -.888E+03 -.613E+03 -.649E+02   0.651E+01 0.744E+01 0.644E+01
   -.535E+02 -.263E+03 -.289E+03   0.510E+02 0.263E+03 0.290E+03   0.249E+01 -.120E+00 -.874E+00
   0.353E+03 0.890E+02 -.211E+03   -.343E+03 -.968E+02 0.208E+03   -.964E+01 0.781E+01 0.268E+01
   -.162E+02 0.303E+03 0.322E+03   0.711E+01 -.296E+03 -.314E+03   0.910E+01 -.655E+01 -.786E+01
   -.226E+02 0.358E+03 0.246E+03   0.231E+02 -.357E+03 -.244E+03   -.569E+00 -.655E+00 -.226E+01
   -.199E+03 -.150E+03 0.140E+03   0.198E+03 0.142E+03 -.142E+03   0.395E+00 0.785E+01 0.139E+01
   0.440E+02 0.274E+03 0.231E+03   -.341E+02 -.278E+03 -.226E+03   -.993E+01 0.369E+01 -.428E+01
   -.267E+03 0.431E+02 -.284E+03   0.266E+03 -.477E+02 0.276E+03   0.169E+01 0.453E+01 0.707E+01
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 -----------------------------------------------------------------------------------------------
   0.104E+02 0.498E+02 0.118E+02   -.540E-12 -.172E-11 -.277E-12   -.104E+02 -.497E+02 -.122E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.34046      3.91399      7.28583         0.074412     -0.003512     -0.109380
     -1.21462      2.60906     12.20308         0.005688     -0.015743     -0.012129
     -1.54222      2.69845      1.43870        -0.006892     -0.010294      0.006922
      3.27585      7.78118      7.66621         0.028130      0.034380      0.003984
      3.19856      2.86696      5.85297         0.060266      0.008495      0.042747
     -1.21942     10.48665     10.67860        -0.006317      0.005795     -0.016020
      5.26872      9.18220      1.59424         0.015434      0.015479      0.005929
      8.43726      1.46984      3.03417        -0.015311     -0.000624      0.001638
      8.75564      8.96810     12.56896        -0.014281     -0.007761     -0.001088
     -3.72860     11.48691     12.47156         0.009774      0.004363      0.007140
      5.68672      8.92464     12.37553         0.000380     -0.020787     -0.006383
      8.43015      9.20723      1.64265         0.011757      0.016427      0.011311
      1.51169      2.68740      1.62464        -0.044775     -0.037472      0.012944
     -1.29158      5.16620      7.48195        -0.001052      0.015235      0.008643
      9.91077      4.15498      3.19098         0.002877      0.005053     -0.001795
      5.49634      1.32578      2.83253        -0.022738      0.007112     -0.016950
      1.78194      5.17887     10.80089        -0.005086      0.003214      0.007987
      8.68563      1.23712      6.08485        -0.010209     -0.010724      0.008315
     -1.30362     10.51195      7.71687        -0.005964      0.006465     -0.022181
      5.43985      6.72802      3.39433         0.022297      0.019769      0.002090
      1.83624     10.52716     10.79144        -0.007048     -0.017609     -0.000996
     -2.72508      7.83806     10.54927         0.010547     -0.006075     -0.011287
      8.73533      6.62020      6.35036        -0.003128      0.011405      0.003394
     -1.27874      5.14521     10.70168        -0.000408     -0.011177      0.020167
      5.64153      1.21825      6.06489        -0.028808     -0.009290      0.066818
      5.82064      6.81378      6.64525        -0.017725      0.025476     -0.001166
     -2.80191      7.75071      7.46496        -0.003658      0.023348     -0.015853
      3.86656      3.98302      2.99422        -0.011003      0.049002     -0.025543
      3.28994      7.81959     10.83596         0.031343     -0.008572     -0.016676
     10.22488      4.01141      6.32628         0.001956     -0.008805      0.013739
      3.03793      0.06246      1.78258        -0.009644     -0.035372      0.010609
      1.80957      5.12169      7.54953         0.006899     -0.005305     -0.006832
      1.81600     10.36531      7.59946        -0.018598     -0.019094     -0.039858
      1.82388      2.51017     12.25032        -0.007028     -0.019501     -0.012063
      8.43643      6.65546      3.19430        -0.017554      0.009005     -0.006820
      4.30360     11.75998     12.17256         0.006340     -0.004780      0.009089
     10.89366      0.24027      1.44720         0.003452     -0.023565     -0.002843
     12.12978      1.13494      1.54830        -0.007499     -0.004073      0.004461
     -1.35328      8.87969     10.41210        -0.008726     -0.002978     -0.017513
      0.12467      5.34783     11.27877        -0.000833     -0.009070      0.016976
     -1.71793      6.75876      6.98220        -0.007206     -0.008664     -0.021165
      2.53008      6.42423      7.06968         0.015994      0.011488     -0.019620
      6.99461      1.57738      6.65290         0.011816     -0.008889      0.003192
      5.28178     10.65520     11.96774        -0.001099     -0.016262      0.004567
      6.76300      9.69038      1.76001         0.007067      0.022538      0.007291
     -5.10025     10.47502     12.53723        -0.001343     -0.013742      0.003535
      8.59514      3.04718      3.15618         0.002808      0.001543     -0.000070
      5.60476      5.64066      7.57282        -0.075323      0.030401      0.044097
      4.79261      2.91053      2.45916        -0.005171      0.021120     -0.040482
      2.42146      8.95241     11.32762        -0.004682      0.002578      0.005255
      0.36219     10.13723      7.27842         0.004266     -0.002718      0.001844
      9.26781      5.04623      6.95533        -0.000260      0.001624      0.024222
      0.32093      2.30837     11.77858        -0.005580     -0.024335     -0.018463
      2.12680      1.20647      2.28552        -0.018192      0.000195      0.036565
      7.00346      6.39047      2.70373         0.014606     -0.000285     -0.006947
     11.22409      3.52438      2.30438        -0.009917      0.002516     -0.002921
     -2.31381     10.99994     11.70403         0.000603     -0.007112      0.007477
     -1.81435      3.76720     11.23563         0.007366     -0.010998      0.000640
     11.58750      4.06077      7.04702        -0.002544     -0.005071      0.014353
      4.80032      7.91310      7.15971         0.008927      0.028370     -0.031550
     -1.77734     11.60985      6.39792         0.029080      0.030396     -0.014264
      4.73889      8.00817     11.16776        -0.010540     -0.008077      0.001552
      4.78628      8.16353      2.73494         0.027915      0.013154      0.031230
      4.33017      0.07754      2.61166         0.001407      0.009116      0.004714
     -4.00176      7.66619      6.52897        -0.011616      0.009791     -0.005173
      2.36531      3.72206     11.50138        -0.012414     -0.011604      0.004848
      2.50317      3.95510      2.33988        -0.017636      0.014229      0.001796
      3.04693     11.70161     11.35480         0.000893     -0.008131      0.000068
      8.81644      8.10470      2.98175        -0.001594     -0.000139      0.008759
      2.39887     11.56210      6.88275        -0.008573      0.000747     -0.004907
      2.62170      3.92512      6.97477         0.010644      0.022295      0.015633
     -4.08745      8.30325     11.40115        -0.004648     -0.003418     -0.001431
      9.68229      0.87872      2.05552        -0.013722     -0.013168      0.018237
     -0.11634      2.90313      2.07543        -0.033575     -0.009414      0.038265
      0.26050     10.83951     11.24449         0.002001     -0.006490      0.000979
     -2.21109      6.22002     11.14740         0.002568     -0.005109      0.010032
      0.42161      5.03503      6.97791         0.011091      0.017186     -0.014388
      2.54166      9.07528      7.05112         0.002490      0.004536     -0.007656
      4.58135      2.31082      6.68741         0.056801      0.003859     -0.025889
      7.28474      8.58644     12.01753         0.031649     -0.004969     -0.010703
      4.28751     10.58528      1.90511         0.002484      0.001447      0.018361
      2.59024      1.30394     11.82734        -0.004950     -0.004954     -0.016666
      9.41803      5.69714      2.52461         0.010512     -0.000786     -0.010298
      7.21761      7.36634      6.85730         0.000610     -0.027608      0.018879
      7.08553      1.04702      2.29535        -0.012401      0.020767     -0.020254
     -2.26163      9.15286      7.33404        -0.002738     -0.003465     -0.001379
      2.76250      6.48841     11.33976        -0.008986     -0.016464     -0.002548
      4.44648      5.35962      2.92540        -0.029612     -0.000331     -0.029277
     11.85167      1.40632     11.99849        -0.010916     -0.025108      0.010199
     -4.51612     10.45808      1.90052         0.011467      0.016156      0.011267
      9.64175      2.61301      6.53123         0.001491      0.012324      0.016882
     -1.37780      3.03646     13.71103         0.023159     -0.008572      0.001658
     -1.39795     11.23848      9.23417        -0.000872      0.005772      0.005177
     -1.17492      4.97881      9.19716         0.009283      0.008542     -0.000916
      3.15026      7.73052      9.26112         0.018454      0.007730     -0.006598
      5.55122      1.46961      4.59793         0.016959      0.023255     -0.046410
      4.86583      8.77349      0.09765         0.018643     -0.002534      0.014274
      3.41129      0.35688      0.33948        -0.026265      0.011659      0.002077
     10.47358      4.31428      4.86003        -0.000825      0.006225      0.006123
      5.47163      6.59054      5.17846         0.015543     -0.022102      0.006380
     -3.20808      7.39509      8.88243         0.000736     -0.010386     -0.001413
      1.88961      5.03840      9.04719        -0.010465      0.023901     -0.001999
      3.63505      3.71604      4.55957         0.035001      0.040993     -0.032969
     10.66380      0.08530     13.77463        -0.002938     -0.020576      0.017411
      8.82113      8.40437      0.19181        -0.007908     -0.010782      0.017195
      8.64854      0.75734      4.45401        -0.027239     -0.007256      0.003832
      2.13539     10.45811      9.06875         0.002147     -0.014474      0.022489
      1.80376      2.78305     13.73976        -0.032716     -0.039263      0.013286
      8.44847      6.32946      4.69156        -0.009281     -0.011034      0.000186
 -----------------------------------------------------------------------------------
    total drift:                                0.036340      0.079731     -0.319323


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.95436229 eV

  energy  without entropy=    -1003.95436229  energy(sigma->0) =    -1003.95436229
 
 d Force = 0.4138291E-02[-0.919E-03, 0.920E-02]  d Energy = 0.4184119E-02-0.458E-04
 d Force = 0.1918215E+01[ 0.189E+01, 0.195E+01]  d Ewald  = 0.1096685E+01 0.822E+00


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


    POTLOK:  cpu time      2.3450: real time      2.3509


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


 stress matrix after NEB project (eV)
      0.15272     -0.16100     -0.06127
     -0.15967      0.05883      0.13204
     -0.05981      0.13012     -0.24797
  FORCES: max atom, RMS     0.132338    0.032287
  FORCE total and by dimension    0.337084    0.109380
  Stress total and by dimension    0.425892    0.247966


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


    WAVPRE:  cpu time      0.0172: real time      0.0174
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44161.69 KBytes
  max/ min on nodes  :       1648.11        974.19

    ORTHCH:  cpu time      0.1624: real time      0.1628
    POTLOK:  cpu time      2.2452: real time      2.2510
    EDDIAG:  cpu time      0.4827: real time      0.4841
     LOOP+:  cpu time     97.6401: real time     97.8934


--------------------------------------- Ionic step       11  -------------------------------------------




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


    TRIAL :  cpu time      2.9456: real time      2.9532
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9529: real time      2.9606

 eigenvalue-minimisations  :  3460
 total energy-change (2. order) : 0.2936315E-04  (-0.1086900E-02)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.1234005 magnetization       0.0570800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70859842
  Ewald energy   TEWEN  =     -5870.47886947
  -Hartree energ DENC   =    -63806.62366375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.24643209
  PAW double counting   =     84667.14049401   -92101.66345394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.56070683
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95432786 eV

  energy without entropy =    -1003.95432786  energy(sigma->0) =    -1003.95432786


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




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


    TRIAL :  cpu time      2.7681: real time      2.7753
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7689: real time      2.7765

 eigenvalue-minimisations  :  3230
 total energy-change (2. order) :-0.4827202E-04  (-0.4827213E-04)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.1234005 magnetization       0.0570800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70859842
  Ewald energy   TEWEN  =     -5870.47886947
  -Hartree energ DENC   =    -63806.62366375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.24643209
  PAW double counting   =     84667.14049401   -92101.66345394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.56075511
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95437613 eV

  energy without entropy =    -1003.95437613  energy(sigma->0) =    -1003.95437613


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




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


    TRIAL :  cpu time      1.8929: real time      1.8979
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8941: real time      1.8993

 eigenvalue-minimisations  :  1910
 total energy-change (2. order) :-0.3414607E-05  (-0.3412437E-05)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.1234005 magnetization       0.0570800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70859842
  Ewald energy   TEWEN  =     -5870.47886947
  -Hartree energ DENC   =    -63806.62366375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.24643209
  PAW double counting   =     84667.14049401   -92101.66345394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.56075852
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95437955 eV

  energy without entropy =    -1003.95437955  energy(sigma->0) =    -1003.95437955


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




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


    TRIAL :  cpu time      1.7855: real time      1.7900
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7868: real time      1.7913

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.2798770E-06  (-0.2807618E-06)
 number of electron     770.9999960 magnetization       1.0000000
 augmentation part      164.1234005 magnetization       0.0570800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70859842
  Ewald energy   TEWEN  =     -5870.47886947
  -Hartree energ DENC   =    -63806.62366375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.24643209
  PAW double counting   =     84667.14049401   -92101.66345394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.56075880
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95437983 eV

  energy without entropy =    -1003.95437983  energy(sigma->0) =    -1003.95437983


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




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


    TRIAL :  cpu time      1.7179: real time      1.7225
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      1.8572: real time      1.8623

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1414883E-06  (-0.1425327E-06)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1251065 magnetization       0.0570832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70859842
  Ewald energy   TEWEN  =     -5870.47886947
  -Hartree energ DENC   =    -63806.62366375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.24643209
  PAW double counting   =     84667.14049401   -92101.66345394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.56075894
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95437997 eV

  energy without entropy =    -1003.95437997  energy(sigma->0) =    -1003.95437997


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4551: real time      0.4564
    SETDIJ:  cpu time      1.7889: real time      1.7933
    TRIAL :  cpu time      1.7040: real time      1.7086
    CORREC:  cpu time      2.6635: real time      2.6704
    CHARGE:  cpu time      0.1410: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time      6.7533: real time      6.7713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9722584E-04  ( 0.1985072E-05)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1254974 magnetization       0.0570851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70859842
  Ewald energy   TEWEN  =     -5870.47886947
  -Hartree energ DENC   =    -63806.15704975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.21669014
  PAW double counting   =     84668.78268233   -92103.33494429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.96823173
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95428274 eV

  energy without entropy =    -1003.95428274  energy(sigma->0) =    -1003.95428274


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5193: real time      0.5207
    SETDIJ:  cpu time      1.8077: real time      1.8121
    TRIAL :  cpu time      1.7690: real time      1.7739
    CORREC:  cpu time      2.6575: real time      2.6643
    CHARGE:  cpu time      0.1402: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      6.8949: real time      6.9131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1277123E-04  ( 0.3277746E-04)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1260440 magnetization       0.0570863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70859842
  Ewald energy   TEWEN  =     -5870.47886947
  -Hartree energ DENC   =    -63806.22405549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22097119
  PAW double counting   =     84668.70326254   -92103.27638165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.88466267
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95429552 eV

  energy without entropy =    -1003.95429552  energy(sigma->0) =    -1003.95429552


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4755: real time      0.4766
    SETDIJ:  cpu time      1.8211: real time      1.8258
    TRIAL :  cpu time      1.7881: real time      1.7930
    CORREC:  cpu time      3.2896: real time      3.2982
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.5173: real time      7.5375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2162957E-04  (-0.3530990E-05)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1261694 magnetization       0.0570844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70859842
  Ewald energy   TEWEN  =     -5870.47886947
  -Hartree energ DENC   =    -63806.32194655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22986418
  PAW double counting   =     84668.33314488   -92102.90520430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.79674592
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95431714 eV

  energy without entropy =    -1003.95431714  energy(sigma->0) =    -1003.95431714


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4604: real time      0.4617
    SETDIJ:  cpu time      1.8448: real time      1.8495
    TRIAL :  cpu time      1.7158: real time      1.7203
    CORREC:  cpu time      3.0728: real time      3.0811
    EDDIAG:  cpu time      0.4801: real time      0.4812
    CHARGE:  cpu time      0.1349: real time      0.1352
    --------------------------------------------
      LOOP:  cpu time      7.7096: real time      7.7302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3078007E-05  (-0.3026224E-06)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1261198 magnetization       0.0570835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70859842
  Ewald energy   TEWEN  =     -5870.47886947
  -Hartree energ DENC   =    -63806.35086295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.23076772
  PAW double counting   =     84668.38149494   -92102.96822820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.75406229
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95432022 eV

  energy without entropy =    -1003.95432022  energy(sigma->0) =    -1003.95432022


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


  average scaling for gradient   0.7517


 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 -88.1722       2 -54.1669       3 -52.7469       4 -54.7538       5 -54.9559
       6 -50.7945       7 -51.9222       8 -52.2018       9 -50.2329      10-103.8953
      11-104.6950      12-103.9435      13-105.4155      14-106.1248      15-104.6902
      16-105.4567      17-106.3233      18-105.7566      19-105.0466      20-105.3920
      21-105.4018      22-104.1988      23-105.4692      24 -85.2847      25 -85.7801
      26 -85.1787      27 -84.4015      28 -85.4446      29 -85.4428      30 -84.8207
      31 -84.0831      32 -86.6291      33 -85.3745      34 -85.1679      35 -84.0445
      36 -86.0405      37 -86.1518      38-126.3473      39-122.9498      40-125.6076
      41-124.9517      42-127.2642      43-125.9463      44-125.5835      45-123.2444
      46-122.4542      47-123.6621      48-125.1918      49-125.4654      50-125.4290
      51-125.3634      52-125.0214      53-126.3150      54-124.6125      55-124.4550
      56-124.0320      57-122.6988      58-126.2886      59-125.1844      60-126.4328
      61-125.6108      62-125.2113      63-123.6688      64-124.5286      65-124.7368
      66-125.4401      67-125.3697      68-125.7596      69-124.1084      70-125.4260
      71-127.4331      72-122.4954      73-126.2519      74-124.1916      75-123.1495
      76-124.9508      77-126.3051      78-126.5261      79-127.6255      80-122.5837
      81-125.9841      82-124.7987      83-124.2841      84-125.2374      85-123.8495
      86-124.7889      87-125.6722      88-125.3534      89-126.8650      90-124.2575
      91-125.2062      92-125.6138      93-123.0752      94-125.5958      95-126.7690
      96-125.8320      97-123.5623      98-124.2363      99-124.8122     100-125.4021
     101-124.4544     102-126.4934     103-126.8732     104-127.2561     105-122.2238
     106-123.9708     107-125.5006     108-125.4096     109-124.5990
 
 
 
 E-fermi :  -0.7512     XC(G=0):  -6.7265     alpha+bet : -6.1787

 Fermi energy:        -0.7511877303

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9039      1.00000
      2    -140.7068      1.00000
      3    -140.1145      1.00000
      4    -138.6799      1.00000
      5    -138.1344      1.00000
      6    -137.8599      1.00000
      7    -136.7298      1.00000
      8    -136.1628      1.00000
      9    -115.5232      1.00000
     10    -107.1469      1.00000
     11    -106.9496      1.00000
     12    -106.5815      1.00000
     13    -106.2947      1.00000
     14    -106.2760      1.00000
     15    -106.2388      1.00000
     16    -106.2225      1.00000
     17    -106.2169      1.00000
     18    -105.8682      1.00000
     19    -105.5179      1.00000
     20    -105.5141      1.00000
     21    -105.0207      1.00000
     22    -104.7660      1.00000
     23    -104.7149      1.00000
     24     -95.1661      1.00000
     25     -95.1365      1.00000
     26     -95.1152      1.00000
     27     -94.9508      1.00000
     28     -94.9221      1.00000
     29     -94.9090      1.00000
     30     -94.3500      1.00000
     31     -94.3348      1.00000
     32     -94.3095      1.00000
     33     -92.9535      1.00000
     34     -92.8911      1.00000
     35     -92.8352      1.00000
     36     -92.4217      1.00000
     37     -92.3185      1.00000
     38     -92.3085      1.00000
     39     -92.1549      1.00000
     40     -92.0387      1.00000
     41     -92.0336      1.00000
     42     -90.9525      1.00000
     43     -90.9455      1.00000
     44     -90.9354      1.00000
     45     -90.3883      1.00000
     46     -90.3776      1.00000
     47     -90.3697      1.00000
     48     -71.5628      1.00000
     49     -71.3695      1.00000
     50     -71.3521      1.00000
     51     -66.9037      1.00000
     52     -66.8713      1.00000
     53     -66.8527      1.00000
     54     -66.7116      1.00000
     55     -66.6696      1.00000
     56     -66.6508      1.00000
     57     -66.3408      1.00000
     58     -66.3109      1.00000
     59     -66.2777      1.00000
     60     -66.0610      1.00000
     61     -66.0520      1.00000
     62     -66.0114      1.00000
     63     -66.0058      1.00000
     64     -66.0013      1.00000
     65     -65.9927      1.00000
     66     -65.9817      1.00000
     67     -65.9812      1.00000
     68     -65.9774      1.00000
     69     -65.9736      1.00000
     70     -65.9515      1.00000
     71     -65.9469      1.00000
     72     -65.9369      1.00000
     73     -65.9033      1.00000
     74     -65.8927      1.00000
     75     -65.6352      1.00000
     76     -65.6108      1.00000
     77     -65.5432      1.00000
     78     -65.3011      1.00000
     79     -65.2613      1.00000
     80     -65.2528      1.00000
     81     -65.2371      1.00000
     82     -65.2285      1.00000
     83     -65.1830      1.00000
     84     -64.7950      1.00000
     85     -64.7561      1.00000
     86     -64.6965      1.00000
     87     -64.5283      1.00000
     88     -64.4991      1.00000
     89     -64.4884      1.00000
     90     -64.4562      1.00000
     91     -64.4507      1.00000
     92     -64.3925      1.00000
     93     -25.9275      1.00000
     94     -25.9175      1.00000
     95     -25.4304      1.00000
     96     -25.0763      1.00000
     97     -24.9491      1.00000
     98     -24.8250      1.00000
     99     -24.7659      1.00000
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    111     -23.1916      1.00000
    112     -23.1090      1.00000
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    114     -23.0500      1.00000
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    387       3.1109      0.00000
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    478       8.3930      0.00000
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    519       9.7627      0.00000
    520       9.7727      0.00000
 Fermi energy:        -0.7511877303

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8092      1.00000
      2    -140.7067      1.00000
      3    -140.1145      1.00000
      4    -138.6799      1.00000
      5    -138.1344      1.00000
      6    -137.8599      1.00000
      7    -136.7298      1.00000
      8    -136.1628      1.00000
      9    -115.5195      1.00000
     10    -107.1469      1.00000
     11    -106.9496      1.00000
     12    -106.5814      1.00000
     13    -106.2947      1.00000
     14    -106.2760      1.00000
     15    -106.2388      1.00000
     16    -106.2225      1.00000
     17    -106.2169      1.00000
     18    -105.8682      1.00000
     19    -105.5179      1.00000
     20    -105.5141      1.00000
     21    -105.0207      1.00000
     22    -104.7660      1.00000
     23    -104.7149      1.00000
     24     -95.0316      1.00000
     25     -95.0139      1.00000
     26     -94.9507      1.00000
     27     -94.9465      1.00000
     28     -94.9220      1.00000
     29     -94.9089      1.00000
     30     -94.3500      1.00000
     31     -94.3348      1.00000
     32     -94.3095      1.00000
     33     -92.9535      1.00000
     34     -92.8911      1.00000
     35     -92.8352      1.00000
     36     -92.4217      1.00000
     37     -92.3185      1.00000
     38     -92.3085      1.00000
     39     -92.1549      1.00000
     40     -92.0387      1.00000
     41     -92.0336      1.00000
     42     -90.9525      1.00000
     43     -90.9455      1.00000
     44     -90.9354      1.00000
     45     -90.3883      1.00000
     46     -90.3777      1.00000
     47     -90.3697      1.00000
     48     -71.5586      1.00000
     49     -71.3690      1.00000
     50     -71.3452      1.00000
     51     -66.9036      1.00000
     52     -66.8713      1.00000
     53     -66.8527      1.00000
     54     -66.7116      1.00000
     55     -66.6696      1.00000
     56     -66.6508      1.00000
     57     -66.3406      1.00000
     58     -66.3108      1.00000
     59     -66.2776      1.00000
     60     -66.0610      1.00000
     61     -66.0520      1.00000
     62     -66.0114      1.00000
     63     -66.0058      1.00000
     64     -66.0013      1.00000
     65     -65.9926      1.00000
     66     -65.9817      1.00000
     67     -65.9812      1.00000
     68     -65.9774      1.00000
     69     -65.9736      1.00000
     70     -65.9515      1.00000
     71     -65.9469      1.00000
     72     -65.9369      1.00000
     73     -65.9033      1.00000
     74     -65.8927      1.00000
     75     -65.6352      1.00000
     76     -65.6108      1.00000
     77     -65.5432      1.00000
     78     -65.3011      1.00000
     79     -65.2613      1.00000
     80     -65.2528      1.00000
     81     -65.2371      1.00000
     82     -65.2285      1.00000
     83     -65.1830      1.00000
     84     -64.7950      1.00000
     85     -64.7561      1.00000
     86     -64.6965      1.00000
     87     -64.5283      1.00000
     88     -64.4991      1.00000
     89     -64.4884      1.00000
     90     -64.4562      1.00000
     91     -64.4507      1.00000
     92     -64.3925      1.00000
     93     -25.9179      1.00000
     94     -25.8927      1.00000
     95     -25.3775      1.00000
     96     -25.0723      1.00000
     97     -24.9491      1.00000
     98     -24.7679      1.00000
     99     -24.7656      1.00000
    100     -24.7579      1.00000
    101     -24.6400      1.00000
    102     -24.5193      1.00000
    103     -24.0209      1.00000
    104     -24.0187      1.00000
    105     -23.8040      1.00000
    106     -23.6878      1.00000
    107     -23.5881      1.00000
    108     -23.4791      1.00000
    109     -23.4541      1.00000
    110     -23.3480      1.00000
    111     -23.1916      1.00000
    112     -23.1080      1.00000
    113     -23.0663      1.00000
    114     -23.0497      1.00000
    115     -22.9676      1.00000
    116     -22.8669      1.00000
    117     -22.7941      1.00000
    118     -22.7839      1.00000
    119     -22.6212      1.00000
    120     -22.5668      1.00000
    121     -22.5174      1.00000
    122     -22.4879      1.00000
    123     -22.4227      1.00000
    124     -22.2988      1.00000
    125     -22.2862      1.00000
    126     -22.1638      1.00000
    127     -22.1103      1.00000
    128     -22.1022      1.00000
    129     -22.0773      1.00000
    130     -22.0436      1.00000
    131     -21.9718      1.00000
    132     -21.9530      1.00000
    133     -21.8985      1.00000
    134     -21.8778      1.00000
    135     -21.7429      1.00000
    136     -21.7168      1.00000
    137     -21.7097      1.00000
    138     -21.6259      1.00000
    139     -21.4900      1.00000
    140     -21.4518      1.00000
    141     -21.3474      1.00000
    142     -21.1562      1.00000
    143     -21.1364      1.00000
    144     -21.0880      1.00000
    145     -21.0348      1.00000
    146     -21.0177      1.00000
    147     -20.9346      1.00000
    148     -20.9090      1.00000
    149     -20.8352      1.00000
    150     -20.8129      1.00000
    151     -20.5326      1.00000
    152     -20.3558      1.00000
    153     -20.3298      1.00000
    154     -20.1191      1.00000
    155     -19.8832      1.00000
    156     -19.8487      1.00000
    157     -19.7520      1.00000
    158     -19.4698      1.00000
    159     -19.2611      1.00000
    160     -19.0858      1.00000
    161     -18.9367      1.00000
    162     -18.6941      1.00000
    163     -18.5743      1.00000
    164     -18.4131      1.00000
    165     -14.4664      1.00000
    166     -14.3748      1.00000
    167     -13.5513      1.00000
    168     -13.2714      1.00000
    169     -12.7909      1.00000
    170     -12.4788      1.00000
    171     -12.3611      1.00000
    172     -12.2708      1.00000
    173     -12.0265      1.00000
    174     -11.9080      1.00000
    175     -11.5995      1.00000
    176     -11.5275      1.00000
    177     -11.4326      1.00000
    178     -11.1763      1.00000
    179     -11.1395      1.00000
    180     -11.0488      1.00000
    181     -10.7860      1.00000
    182     -10.5714      1.00000
    183     -10.5149      1.00000
    184     -10.4525      1.00000
    185     -10.4372      1.00000
    186     -10.2491      1.00000
    187     -10.2106      1.00000
    188     -10.0926      1.00000
    189      -9.9442      1.00000
    190      -9.8391      1.00000
    191      -9.7688      1.00000
    192      -9.7268      1.00000
    193      -9.6646      1.00000
    194      -9.6219      1.00000
    195      -9.5205      1.00000
    196      -9.4639      1.00000
    197      -9.3813      1.00000
    198      -9.3286      1.00000
    199      -9.2059      1.00000
    200      -9.1192      1.00000
    201      -9.0668      1.00000
    202      -8.9588      1.00000
    203      -8.9171      1.00000
    204      -8.8548      1.00000
    205      -8.7804      1.00000
    206      -8.7361      1.00000
    207      -8.6977      1.00000
    208      -8.6635      1.00000
    209      -8.4901      1.00000
    210      -8.4551      1.00000
    211      -8.3739      1.00000
    212      -8.3090      1.00000
    213      -8.2903      1.00000
    214      -8.2706      1.00000
    215      -8.1835      1.00000
    216      -8.0795      1.00000
    217      -8.0441      1.00000
    218      -8.0123      1.00000
    219      -7.9387      1.00000
    220      -7.9013      1.00000
    221      -7.8743      1.00000
    222      -7.8005      1.00000
    223      -7.7047      1.00000
    224      -7.6346      1.00000
    225      -7.5834      1.00000
    226      -7.5263      1.00000
    227      -7.4800      1.00000
    228      -7.4280      1.00000
    229      -7.3342      1.00000
    230      -7.2690      1.00000
    231      -7.2456      1.00000
    232      -7.2025      1.00000
    233      -7.1420      1.00000
    234      -7.1179      1.00000
    235      -7.0555      1.00000
    236      -7.0167      1.00000
    237      -6.9572      1.00000
    238      -6.9106      1.00000
    239      -6.8380      1.00000
    240      -6.7453      1.00000
    241      -6.7140      1.00000
    242      -6.6484      1.00000
    243      -6.6019      1.00000
    244      -6.5468      1.00000
    245      -6.5009      1.00000
    246      -6.4677      1.00000
    247      -6.4351      1.00000
    248      -6.4110      1.00000
    249      -6.3640      1.00000
    250      -6.3078      1.00000
    251      -6.2870      1.00000
    252      -6.2325      1.00000
    253      -6.2168      1.00000
    254      -6.1632      1.00000
    255      -6.1344      1.00000
    256      -6.1106      1.00000
    257      -6.0831      1.00000
    258      -6.0752      1.00000
    259      -6.0306      1.00000
    260      -5.9697      1.00000
    261      -5.9335      1.00000
    262      -5.8764      1.00000
    263      -5.8573      1.00000
    264      -5.8364      1.00000
    265      -5.7751      1.00000
    266      -5.7413      1.00000
    267      -5.7088      1.00000
    268      -5.6760      1.00000
    269      -5.6530      1.00000
    270      -5.6409      1.00000
    271      -5.6203      1.00000
    272      -5.5824      1.00000
    273      -5.5406      1.00000
    274      -5.5180      1.00000
    275      -5.5085      1.00000
    276      -5.4867      1.00000
    277      -5.4778      1.00000
    278      -5.4544      1.00000
    279      -5.4086      1.00000
    280      -5.3791      1.00000
    281      -5.3537      1.00000
    282      -5.3340      1.00000
    283      -5.3114      1.00000
    284      -5.2803      1.00000
    285      -5.2617      1.00000
    286      -5.2273      1.00000
    287      -5.1981      1.00000
    288      -5.1689      1.00000
    289      -5.1388      1.00000
    290      -5.1167      1.00000
    291      -5.0888      1.00000
    292      -5.0418      1.00000
    293      -4.9966      1.00000
    294      -4.9706      1.00000
    295      -4.9528      1.00000
    296      -4.9238      1.00000
    297      -4.9118      1.00000
    298      -4.8888      1.00000
    299      -4.8686      1.00000
    300      -4.8416      1.00000
    301      -4.8172      1.00000
    302      -4.7879      1.00000
    303      -4.7530      1.00000
    304      -4.7297      1.00000
    305      -4.6982      1.00000
    306      -4.6411      1.00000
    307      -4.5929      1.00000
    308      -4.5754      1.00000
    309      -4.5588      1.00000
    310      -4.4890      1.00000
    311      -4.4843      1.00000
    312      -4.4353      1.00000
    313      -4.3868      1.00000
    314      -4.3804      1.00000
    315      -4.3401      1.00000
    316      -4.3278      1.00000
    317      -4.2866      1.00000
    318      -4.2453      1.00000
    319      -4.2334      1.00000
    320      -4.2247      1.00000
    321      -4.1876      1.00000
    322      -4.1490      1.00000
    323      -4.1387      1.00000
    324      -4.1342      1.00000
    325      -4.0994      1.00000
    326      -4.0980      1.00000
    327      -4.0906      1.00000
    328      -4.0524      1.00000
    329      -4.0034      1.00000
    330      -3.9776      1.00000
    331      -3.9552      1.00000
    332      -3.8753      1.00000
    333      -3.8470      1.00000
    334      -3.8134      1.00000
    335      -3.7880      1.00000
    336      -3.7636      1.00000
    337      -3.7378      1.00000
    338      -3.7279      1.00000
    339      -3.6780      1.00000
    340      -3.6587      1.00000
    341      -3.6522      1.00000
    342      -3.6151      1.00000
    343      -3.5794      1.00000
    344      -3.5274      1.00000
    345      -3.4898      1.00000
    346      -3.4604      1.00000
    347      -3.4305      1.00000
    348      -3.3686      1.00000
    349      -3.3291      1.00000
    350      -3.3057      1.00000
    351      -3.2618      1.00000
    352      -3.1193      1.00000
    353      -3.0934      1.00000
    354      -3.0889      1.00000
    355      -3.0511      1.00000
    356      -2.9839      1.00000
    357      -2.9500      1.00000
    358      -2.9356      1.00000
    359      -2.8983      1.00000
    360      -2.8789      1.00000
    361      -2.8461      1.00000
    362      -2.8226      1.00000
    363      -2.7978      1.00000
    364      -2.7625      1.00000
    365      -2.7185      1.00000
    366      -2.6587      1.00000
    367      -2.6466      1.00000
    368      -2.5771      1.00000
    369      -2.4916      1.00000
    370      -2.4640      1.00000
    371      -2.3808      1.00000
    372      -2.2535      1.00000
    373      -2.1846      1.00000
    374      -2.0345      1.00000
    375      -1.9252      1.00000
    376      -1.8824      1.00000
    377      -1.8097      1.00000
    378      -1.7374      1.00000
    379      -1.7094      1.00000
    380      -1.6225      1.00000
    381      -1.4722      1.00000
    382      -1.4162      1.00000
    383      -1.4121      1.00000
    384      -1.2144      1.00000
    385      -1.0695      1.00000
    386       0.3439      0.00000
    387       3.2209      0.00000
    388       3.6937      0.00000
    389       4.1232      0.00000
    390       4.3121      0.00000
    391       4.5469      0.00000
    392       4.6979      0.00000
    393       4.7758      0.00000
    394       4.8459      0.00000
    395       4.9355      0.00000
    396       5.1034      0.00000
    397       5.2504      0.00000
    398       5.3152      0.00000
    399       5.3458      0.00000
    400       5.4030      0.00000
    401       5.4877      0.00000
    402       5.5228      0.00000
    403       5.6155      0.00000
    404       5.6875      0.00000
    405       5.7571      0.00000
    406       5.8265      0.00000
    407       5.9284      0.00000
    408       5.9357      0.00000
    409       6.0079      0.00000
    410       6.0564      0.00000
    411       6.1153      0.00000
    412       6.1319      0.00000
    413       6.1743      0.00000
    414       6.2372      0.00000
    415       6.3186      0.00000
    416       6.3653      0.00000
    417       6.3963      0.00000
    418       6.4774      0.00000
    419       6.5286      0.00000
    420       6.5749      0.00000
    421       6.5947      0.00000
    422       6.6329      0.00000
    423       6.6873      0.00000
    424       6.6966      0.00000
    425       6.7159      0.00000
    426       6.7430      0.00000
    427       6.8161      0.00000
    428       6.8854      0.00000
    429       6.9155      0.00000
    430       6.9473      0.00000
    431       6.9634      0.00000
    432       6.9959      0.00000
    433       7.0488      0.00000
    434       7.0926      0.00000
    435       7.1114      0.00000
    436       7.1330      0.00000
    437       7.1772      0.00000
    438       7.2026      0.00000
    439       7.2507      0.00000
    440       7.2906      0.00000
    441       7.3450      0.00000
    442       7.3735      0.00000
    443       7.3877      0.00000
    444       7.4529      0.00000
    445       7.4985      0.00000
    446       7.5258      0.00000
    447       7.5340      0.00000
    448       7.5512      0.00000
    449       7.5923      0.00000
    450       7.6239      0.00000
    451       7.6500      0.00000
    452       7.6780      0.00000
    453       7.7026      0.00000
    454       7.7263      0.00000
    455       7.7614      0.00000
    456       7.7772      0.00000
    457       7.8037      0.00000
    458       7.8315      0.00000
    459       7.8409      0.00000
    460       7.8648      0.00000
    461       7.9015      0.00000
    462       7.9304      0.00000
    463       7.9578      0.00000
    464       7.9911      0.00000
    465       8.0238      0.00000
    466       8.0457      0.00000
    467       8.1061      0.00000
    468       8.1328      0.00000
    469       8.1459      0.00000
    470       8.1579      0.00000
    471       8.1748      0.00000
    472       8.2261      0.00000
    473       8.2699      0.00000
    474       8.2891      0.00000
    475       8.3207      0.00000
    476       8.3584      0.00000
    477       8.3734      0.00000
    478       8.4007      0.00000
    479       8.4324      0.00000
    480       8.4656      0.00000
    481       8.4699      0.00000
    482       8.4891      0.00000
    483       8.5393      0.00000
    484       8.5456      0.00000
    485       8.5667      0.00000
    486       8.6104      0.00000
    487       8.6993      0.00000
    488       8.7208      0.00000
    489       8.7507      0.00000
    490       8.7756      0.00000
    491       8.7851      0.00000
    492       8.8343      0.00000
    493       8.8748      0.00000
    494       8.9018      0.00000
    495       8.9295      0.00000
    496       8.9496      0.00000
    497       8.9994      0.00000
    498       9.0402      0.00000
    499       9.0685      0.00000
    500       9.0944      0.00000
    501       9.1048      0.00000
    502       9.1691      0.00000
    503       9.2181      0.00000
    504       9.2573      0.00000
    505       9.2613      0.00000
    506       9.3036      0.00000
    507       9.3520      0.00000
    508       9.3668      0.00000
    509       9.4179      0.00000
    510       9.4468      0.00000
    511       9.4655      0.00000
    512       9.5026      0.00000
    513       9.5725      0.00000
    514       9.5949      0.00000
    515       9.6308      0.00000
    516       9.6572      0.00000
    517       9.6886      0.00000
    518       9.7079      0.00000
    519       9.7681      0.00000
    520       9.8111      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.896  16.357 -16.498   0.148  -0.019  -0.022   0.130  -0.017
 16.357   3.732  -6.555  -0.021   0.003   0.002  -0.018   0.004
-16.498  -6.555  15.568   0.029  -0.010  -0.014   0.013  -0.003
  0.148  -0.021   0.029 -74.278  -0.011  -0.009 -64.732  -0.004
 -0.019   0.003  -0.010  -0.011 -74.286  -0.003  -0.004 -64.760
 -0.022   0.002  -0.014  -0.009  -0.003 -74.265  -0.002  -0.001
  0.130  -0.018   0.013 -64.732  -0.004  -0.002 -56.468  -0.000
 -0.017   0.004  -0.003  -0.004 -64.760  -0.001  -0.000 -56.507
 -0.020   0.003  -0.006  -0.002  -0.001 -64.741   0.003   0.000
  0.080  -0.015  -0.002   7.831  -0.049  -0.056   4.350  -0.053
 -0.016   0.002   0.019  -0.049   8.013  -0.015  -0.053   4.552
 -0.012   0.007   0.015  -0.056  -0.015   8.016  -0.062  -0.017
 -0.003   0.027  -0.017  -0.020  -0.004   0.117  -0.018  -0.004
 -0.007   0.023  -0.015  -0.019   0.116  -0.004  -0.016   0.101
 -0.015  -0.026   0.019  -0.070  -0.013   0.008  -0.061  -0.010
 -0.002   0.007  -0.002  -0.004  -0.010  -0.011  -0.004  -0.008
 -0.004  -0.044   0.036  -0.120   0.004  -0.004  -0.104   0.004
  0.060  -0.011  -0.105   0.008  -0.002  -0.087   0.009  -0.001
  0.055  -0.010  -0.090   0.009  -0.087  -0.002   0.010  -0.078
 -0.046   0.011   0.107   0.048   0.014  -0.005   0.043   0.014
  0.018  -0.002  -0.033  -0.002   0.009   0.011  -0.001   0.009
 -0.091   0.020   0.168   0.083   0.001   0.009   0.075   0.000
 -0.104  -0.042   0.045  -0.002   0.006   0.047   0.001   0.006
 -0.091  -0.035   0.037  -0.005   0.048   0.006  -0.002   0.038
  0.095   0.042  -0.048  -0.022  -0.017   0.005  -0.017  -0.016
 -0.030  -0.013   0.013   0.006  -0.012  -0.014   0.006  -0.011
  0.166   0.066  -0.075  -0.039  -0.005  -0.018  -0.031  -0.005
 -0.003   0.001   0.008  -0.037  -0.003   0.011  -0.026  -0.002
 -0.005  -0.001   0.012   0.008   0.012   0.011   0.006   0.008
 -0.002   0.000   0.007  -0.032   0.010  -0.006  -0.022   0.006
  0.002   0.001  -0.006  -0.014  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.002  -0.006   0.003  -0.009  -0.004   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.001  -0.012  -0.015
  0.006   0.001  -0.014  -0.026  -0.003  -0.028  -0.018  -0.002
  0.004   0.001  -0.007   0.052   0.007  -0.001   0.058   0.007
  0.009   0.006  -0.001  -0.013  -0.010  -0.007  -0.014  -0.015
  0.004   0.001  -0.005   0.048   0.000   0.009   0.052  -0.006
 -0.005  -0.003   0.000   0.021   0.023   0.006   0.023   0.029
 -0.002  -0.002  -0.001   0.009  -0.001   0.012   0.010  -0.003
 -0.007  -0.005  -0.000   0.025   0.019   0.004   0.028   0.026
 -0.012  -0.008  -0.000   0.039   0.007   0.025   0.042   0.006
 pseudopotential strength for first ion, spin component:           2
-79.896  16.356 -16.497   0.148  -0.019  -0.020   0.130  -0.017
 16.356   3.732  -6.554  -0.021   0.003   0.001  -0.018   0.004
-16.497  -6.554  15.574   0.029  -0.010  -0.012   0.012  -0.003
  0.148  -0.021   0.029 -74.276  -0.009  -0.010 -64.731  -0.003
 -0.019   0.003  -0.010  -0.009 -74.285  -0.003  -0.003 -64.759
 -0.020   0.001  -0.012  -0.010  -0.003 -74.261  -0.003  -0.001
  0.130  -0.018   0.012 -64.731  -0.003  -0.003 -56.466   0.001
 -0.017   0.004  -0.003  -0.003 -64.759  -0.001   0.001 -56.506
 -0.018   0.002  -0.004  -0.003  -0.001 -64.737   0.002   0.000
  0.080  -0.015  -0.004   7.834  -0.048  -0.060   4.353  -0.053
 -0.016   0.002   0.019  -0.048   8.014  -0.017  -0.053   4.553
 -0.010   0.007   0.014  -0.060  -0.017   8.017  -0.065  -0.019
 -0.005   0.029  -0.021  -0.018  -0.003   0.117  -0.016  -0.003
 -0.005   0.023  -0.015  -0.019   0.115  -0.003  -0.016   0.101
 -0.017  -0.025   0.019  -0.069  -0.013   0.007  -0.061  -0.010
 -0.002   0.008  -0.004  -0.003  -0.009  -0.011  -0.003  -0.007
 -0.003  -0.044   0.034  -0.119   0.004  -0.004  -0.104   0.004
  0.064  -0.012  -0.106   0.004  -0.003  -0.087   0.006  -0.002
  0.053  -0.010  -0.091   0.009  -0.086  -0.003   0.010  -0.077
 -0.045   0.011   0.108   0.048   0.014  -0.003   0.043   0.014
  0.020  -0.003  -0.034  -0.003   0.007   0.010  -0.002   0.007
 -0.091   0.020   0.167   0.082   0.001   0.009   0.074  -0.000
 -0.109  -0.043   0.045   0.002   0.006   0.048   0.005   0.007
 -0.089  -0.035   0.037  -0.005   0.048   0.006  -0.002   0.038
  0.094   0.042  -0.048  -0.022  -0.017   0.003  -0.017  -0.016
 -0.032  -0.014   0.013   0.006  -0.011  -0.013   0.007  -0.009
  0.165   0.065  -0.074  -0.038  -0.004  -0.018  -0.030  -0.005
 -0.003   0.001   0.009  -0.034  -0.002   0.013  -0.024  -0.001
 -0.005  -0.001   0.012   0.008   0.013   0.012   0.006   0.009
 -0.002   0.000   0.007  -0.032   0.010  -0.007  -0.022   0.006
  0.002   0.001  -0.006  -0.015  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.003  -0.007   0.003  -0.009  -0.005   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.002  -0.011  -0.014
  0.006   0.001  -0.015  -0.026  -0.003  -0.029  -0.018  -0.002
  0.004   0.001  -0.008   0.044   0.005  -0.004   0.051   0.004
  0.009   0.006  -0.001  -0.014  -0.010  -0.011  -0.015  -0.015
  0.004   0.001  -0.006   0.048  -0.000   0.010   0.052  -0.007
 -0.004  -0.003  -0.000   0.021   0.024   0.007   0.023   0.030
 -0.002  -0.002  -0.001   0.010   0.000   0.013   0.011  -0.002
 -0.007  -0.005  -0.001   0.022   0.018   0.003   0.025   0.026
 -0.012  -0.009  -0.000   0.038   0.007   0.030   0.041   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.001   0.004   0.002   0.000   0.000  -0.003  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.001   1.008   0.003  -0.302   0.114   0.079   0.323  -0.124  -0.088  -0.008   0.003   0.002  -0.231  -0.190   0.233  -0.066
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.302  -0.001   4.213   0.434   0.513  -2.391  -0.466  -0.550   0.057   0.010   0.012  -0.121  -0.078  -0.003  -0.067
  0.000   0.114   0.000   0.434   2.343   0.148  -0.466  -0.384  -0.159   0.010   0.011   0.003  -0.034   0.040   0.038   0.025
  0.000   0.079   0.001   0.513   0.148   2.452  -0.550  -0.159  -0.502   0.012   0.003   0.014   0.071  -0.028  -0.011   0.040
 -0.003   0.323   0.001  -2.391  -0.466  -0.550   2.585   0.500   0.590  -0.061  -0.011  -0.014   0.131   0.085   0.004   0.073
 -0.000  -0.124  -0.000  -0.466  -0.384  -0.159   0.500   0.432   0.172  -0.011  -0.011  -0.004   0.037  -0.044  -0.041  -0.028
 -0.000  -0.088  -0.001  -0.550  -0.159  -0.502   0.590   0.172   0.560  -0.014  -0.004  -0.014  -0.078   0.030   0.012  -0.043
  0.000  -0.008  -0.000   0.057   0.010   0.012  -0.061  -0.011  -0.014   0.001   0.000   0.000  -0.004  -0.003  -0.001  -0.002
  0.000   0.003   0.000   0.010   0.011   0.003  -0.011  -0.011  -0.004   0.000   0.000   0.000  -0.001   0.002   0.001   0.001
  0.000   0.002   0.000   0.012   0.003   0.014  -0.014  -0.004  -0.014   0.000   0.000   0.000   0.003  -0.001  -0.001   0.001
 -0.001  -0.231   0.001  -0.121  -0.034   0.071   0.131   0.037  -0.078  -0.004  -0.001   0.003   1.981  -0.034   0.044  -0.012
 -0.001  -0.190   0.001  -0.078   0.040  -0.028   0.085  -0.044   0.030  -0.003   0.002  -0.001  -0.034   1.995   0.040  -0.005
  0.001   0.233  -0.001  -0.003   0.038  -0.011   0.004  -0.041   0.012  -0.001   0.001  -0.001   0.044   0.040   1.967   0.014
 -0.000  -0.066   0.000  -0.067   0.025   0.040   0.073  -0.028  -0.043  -0.002   0.001   0.001  -0.012  -0.005   0.014   2.002
  0.002   0.366  -0.002  -0.046   0.019   0.044   0.051  -0.021  -0.048  -0.003   0.001   0.002   0.064   0.057  -0.074   0.015
 -0.001   0.061   0.000   0.032   0.017  -0.001  -0.035  -0.018   0.002   0.001   0.000  -0.000  -0.017   0.008  -0.010   0.001
 -0.001   0.050   0.000   0.021   0.002   0.017  -0.023  -0.002  -0.018   0.001   0.000   0.000   0.008  -0.019  -0.012  -0.002
  0.001  -0.062  -0.000   0.043   0.001  -0.004  -0.047  -0.002   0.005   0.001   0.000  -0.000  -0.010  -0.011  -0.006  -0.003
 -0.000   0.019   0.000   0.021   0.012   0.011  -0.023  -0.013  -0.012   0.001   0.000   0.000   0.001  -0.002  -0.003  -0.012
  0.001  -0.103  -0.001   0.086   0.001   0.001  -0.094  -0.001  -0.002   0.002   0.000   0.000  -0.016  -0.014   0.018  -0.002
 -0.000   0.008   0.000   0.004   0.002   0.000  -0.005  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.001   0.000
 -0.000   0.007   0.000   0.003   0.001   0.002  -0.003  -0.000  -0.003   0.000   0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.009  -0.000   0.006   0.000  -0.001  -0.007  -0.000   0.001   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
 -0.000   0.003   0.000   0.003   0.002   0.002  -0.003  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.014  -0.000   0.012   0.000   0.000  -0.013  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002  -0.000
  0.000  -0.028  -0.000   0.097   0.012  -0.001  -0.093  -0.012  -0.005   0.002   0.000   0.000  -0.011  -0.005   0.006  -0.002
  0.001  -0.007  -0.000  -0.034  -0.023  -0.023   0.035   0.019   0.020  -0.001  -0.000  -0.000  -0.005  -0.003   0.002  -0.004
  0.000  -0.020  -0.000   0.083  -0.004   0.018  -0.080  -0.001  -0.017   0.002  -0.000   0.000  -0.003  -0.006   0.001  -0.000
 -0.000   0.001   0.000   0.049   0.030   0.015  -0.049  -0.025  -0.015   0.001   0.001   0.000   0.000   0.003  -0.005   0.003
 -0.000  -0.002   0.000   0.017  -0.003   0.013  -0.017   0.001  -0.011   0.000  -0.000   0.000   0.002   0.001  -0.004  -0.005
 -0.001  -0.004  -0.000   0.054   0.033   0.008  -0.053  -0.027  -0.010   0.001   0.001   0.000  -0.000   0.004  -0.000  -0.007
 -0.001  -0.002   0.000   0.079   0.015   0.050  -0.077  -0.016  -0.043   0.002   0.000   0.001   0.006  -0.000   0.002  -0.002
  0.000  -0.001  -0.000   0.009   0.001  -0.002  -0.006  -0.001  -0.001   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003  -0.003  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.000  -0.001  -0.000   0.008  -0.002   0.002  -0.005  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001   0.002   0.000
 -0.000   0.000   0.000   0.004   0.004   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.000
 -0.000  -0.000  -0.000   0.002  -0.001   0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000  -0.001
 -0.000   0.000   0.000   0.007   0.001   0.006  -0.005  -0.001  -0.002   0.000   0.000   0.000  -0.002  -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   0.008  -0.000   0.010   0.002   0.002  -0.011  -0.002  -0.002   0.000   0.000   0.000   0.008   0.000  -0.001   0.004
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.010  -0.000   0.015   0.003   0.002  -0.016  -0.003  -0.002   0.000   0.000   0.000   0.009   0.000  -0.001   0.004
  0.000   0.002  -0.000   0.003   0.000  -0.000  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
  0.000   0.002  -0.000   0.002  -0.000  -0.001  -0.002  -0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.000  -0.011   0.000  -0.016  -0.003  -0.002   0.017   0.003   0.003  -0.000  -0.000  -0.000  -0.010  -0.000   0.001  -0.004
 -0.000  -0.002   0.000  -0.003  -0.000  -0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.002
 -0.000  -0.002   0.000  -0.002   0.000   0.000   0.003   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   0.008  -0.000   0.009   0.001   0.001  -0.010  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.001   0.002
 -0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.004  -0.000   0.004   0.001   0.000  -0.004  -0.002  -0.000   0.000   0.000   0.000   0.002   0.000  -0.000   0.001
  0.000   0.003  -0.000   0.003   0.001   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000   0.001   0.001  -0.001   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  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0064: real time      0.0064
    FORNL :  cpu time      0.2553: real time      0.2559
    STRESS:  cpu time      2.5266: real time      2.5332
    FORCOR:  cpu time      0.4148: real time      0.4158
    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  1005.70860  1005.70860  1005.70860
  Ewald    1456.45118 -1470.97818 -5856.29641  -973.38527   651.06457 -1813.50292
  Hartree 24250.83297 21604.64577 17950.86729  -980.38866   527.78014 -1843.61102
  E(xc)   -4578.90125 -4578.90963 -4577.59007    -0.12870     0.16591    -0.32179
  Local  -41110.95651-35519.64448-27501.31560  1959.76646 -1172.35685  3660.53376
  n-local   451.86743   437.45938   420.73833     2.90921    -2.31336     2.17727
  augment  3757.08672  3750.10687  3759.29779    -1.89402    -1.73889    -1.31221
  Kinetic 14768.11484 14771.69205 14798.46365    -7.04357    -2.48575    -4.03682
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.20398     0.08037    -0.12641    -0.16454     0.11577    -0.07372
  in kB       0.14359     0.05658    -0.08899    -0.11583     0.08150    -0.05189
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2276.05
      direct lattice vectors                 reciprocal lattice vectors
    13.952598743  0.119115114  0.150802514     0.071321391  0.041822018 -0.000665667
    -6.869772771 11.713788090 -0.101394126    -0.000728335  0.084944857  0.000291465
     0.156443008 -0.046210148 13.858487303    -0.000781420  0.000166399  0.072167324

  length of vectors
    13.953922082 13.580018045 13.859447323     0.082681710  0.084948479  0.072171746


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.456E+03 0.110E+03 -.964E+03   0.457E+03 -.996E+02 0.963E+03   -.146E+01 -.105E+02 0.689E+00
   0.243E+03 -.491E+02 0.286E+03   -.241E+03 0.538E+02 -.279E+03   -.215E+01 -.470E+01 -.643E+01
   -.153E+02 -.284E+03 -.244E+03   0.163E+02 0.293E+03 0.252E+03   -.107E+01 -.891E+01 -.740E+01
   -.980E+02 -.207E+03 0.192E+03   0.101E+03 0.212E+03 -.191E+03   -.308E+01 -.457E+01 -.109E+01
   0.882E+03 0.606E+03 0.583E+02   -.888E+03 -.613E+03 -.647E+02   0.651E+01 0.741E+01 0.645E+01
   -.535E+02 -.263E+03 -.289E+03   0.510E+02 0.263E+03 0.290E+03   0.249E+01 -.105E+00 -.881E+00
   0.353E+03 0.890E+02 -.211E+03   -.343E+03 -.968E+02 0.208E+03   -.963E+01 0.782E+01 0.268E+01
   -.163E+02 0.303E+03 0.322E+03   0.716E+01 -.296E+03 -.314E+03   0.911E+01 -.655E+01 -.787E+01
   -.225E+02 0.358E+03 0.246E+03   0.231E+02 -.357E+03 -.244E+03   -.584E+00 -.643E+00 -.227E+01
   -.199E+03 -.150E+03 0.140E+03   0.198E+03 0.142E+03 -.142E+03   0.405E+00 0.786E+01 0.140E+01
   0.441E+02 0.274E+03 0.231E+03   -.341E+02 -.278E+03 -.226E+03   -.994E+01 0.370E+01 -.428E+01
   -.267E+03 0.431E+02 -.284E+03   0.266E+03 -.477E+02 0.276E+03   0.170E+01 0.452E+01 0.706E+01
   0.185E+01 -.271E+03 -.147E+03   -.582E+01 0.269E+03 0.151E+03   0.393E+01 0.263E+01 -.347E+01
   -.433E+02 0.266E+03 0.237E+03   0.379E+02 -.262E+03 -.235E+03   0.545E+01 -.430E+01 -.161E+01
   -.225E+03 -.239E+03 0.200E+03   0.222E+03 0.235E+03 -.203E+03   0.225E+01 0.451E+01 0.313E+01
   -.353E+02 0.264E+03 0.369E+03   0.388E+02 -.268E+03 -.369E+03   -.354E+01 0.450E+01 0.138E+00
   -.181E+03 0.272E+02 -.225E+03   0.180E+03 -.288E+02 0.229E+03   0.975E+00 0.164E+01 -.455E+01
   -.339E+03 0.119E+03 -.230E+03   0.340E+03 -.122E+03 0.222E+03   -.154E+01 0.268E+01 0.805E+01
   0.232E+03 -.187E+02 0.212E+03   -.233E+03 0.207E+02 -.203E+03   0.917E+00 -.196E+01 -.913E+01
   0.254E+03 -.101E+03 0.953E+02   -.252E+03 0.106E+03 -.102E+03   -.168E+01 -.432E+01 0.696E+01
   -.287E+02 -.289E+03 -.236E+03   0.175E+02 0.288E+03 0.237E+03   0.112E+02 0.842E+00 -.107E+01
   0.157E+03 0.194E+03 -.178E+03   -.160E+03 -.186E+03 0.180E+03   0.324E+01 -.763E+01 -.260E+01
   -.315E+02 -.270E+03 -.233E+03   0.347E+02 0.272E+03 0.227E+03   -.320E+01 -.214E+01 0.547E+01
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 -----------------------------------------------------------------------------------------------
   0.104E+02 0.499E+02 0.119E+02   -.108E-11 0.995E-13 0.369E-12   -.103E+02 -.497E+02 -.121E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.34061      3.91404      7.28554         0.072756      0.042705     -0.084543
     -1.21462      2.60904     12.20293         0.008785     -0.001702     -0.012482
     -1.54228      2.69845      1.43868        -0.005435     -0.014087      0.006554
      3.27586      7.78117      7.66608         0.028923      0.043501      0.006872
      3.19866      2.86715      5.85280         0.051368     -0.016907      0.064471
     -1.21942     10.48662     10.67855        -0.012524      0.022716     -0.023146
      5.26872      9.18222      1.59428         0.016098      0.016610     -0.000151
      8.43720      1.46982      3.03412        -0.002511      0.002551     -0.006273
      8.75571      8.96806     12.56884        -0.029670     -0.002253     -0.014124
     -3.72867     11.48693     12.47138         0.021978      0.011927      0.011528
      5.68676      8.92462     12.37539        -0.011645     -0.021065     -0.009538
      8.43009      9.20725      1.64267         0.015062      0.006871      0.001842
      1.51162      2.68741      1.62470        -0.034980     -0.053514      0.010272
     -1.29157      5.16620      7.48183        -0.005938      0.029734      0.009922
      9.91073      4.15496      3.19097         0.004154      0.006195     -0.009215
      5.49631      1.32592      2.83238        -0.024564     -0.002830      0.011190
      1.78192      5.17887     10.80073        -0.005430      0.008664      0.018056
      8.68570      1.23713      6.08476        -0.019933     -0.008855      0.015961
     -1.30362     10.51196      7.71682        -0.009883     -0.001123     -0.031895
      5.43984      6.72798      3.39427         0.026834      0.026120      0.008036
      1.83622     10.52718     10.79135        -0.007074     -0.019342     -0.000152
     -2.72516      7.83808     10.54919         0.022135     -0.010064     -0.014104
      8.73532      6.62014      6.35029         0.000422      0.017252      0.002805
     -1.27873      5.14524     10.70160        -0.002112     -0.012054      0.018377
      5.64166      1.21833      6.06464        -0.035487     -0.021319      0.085037
      5.82062      6.81377      6.64521        -0.020810      0.024793     -0.003791
     -2.80196      7.75067      7.46486         0.004282      0.024200     -0.018689
      3.86657      3.98300      2.99415        -0.013828      0.056324     -0.020663
      3.28993      7.81961     10.83589         0.030494     -0.011324     -0.020813
     10.22486      4.01143      6.32624         0.002073     -0.011120      0.012570
      3.03797      0.06258      1.78261        -0.011449     -0.042528      0.006633
      1.80960      5.12179      7.54949         0.006951     -0.009295     -0.014434
      1.81599     10.36535      7.59944        -0.022501     -0.024130     -0.047303
      1.82386      2.51014     12.25019        -0.005561     -0.017825     -0.013368
      8.43645      6.65540      3.19428        -0.020805      0.010846     -0.010023
      4.30350     11.75995     12.17243         0.009710     -0.003929      0.012021
     10.89362      0.24026      1.44727         0.006563     -0.030418     -0.007775
     12.12972      1.13485      1.54830        -0.000872      0.008215      0.004815
     -1.35328      8.87981     10.41195        -0.013213     -0.017749     -0.005857
      0.12461      5.34784     11.27867         0.009181     -0.004732      0.023972
     -1.71804      6.75887      6.98207         0.006151     -0.034389     -0.026154
      2.53013      6.42432      7.06956         0.006896     -0.006603     -0.018292
      6.99446      1.57733      6.65279         0.073931      0.008760      0.016777
      5.28177     10.65516     11.96762        -0.010697     -0.010374      0.002223
      6.76304      9.69044      1.76002         0.000308      0.019408      0.001310
     -5.10024     10.47512     12.53709        -0.000706     -0.025901     -0.002252
      8.59516      3.04718      3.15614        -0.001221     -0.006922     -0.005612
      5.60458      5.64085      7.57281        -0.085782      0.001789      0.058820
      4.79264      2.91047      2.45906        -0.035300      0.053945     -0.011087
      2.42149      8.95235     11.32749        -0.021433      0.024614      0.013214
      0.36215     10.13723      7.27834         0.007007     -0.013870      0.000981
      9.26781      5.04624      6.95530         0.006842     -0.006255      0.014104
      0.32093      2.30834     11.77838        -0.002144     -0.021132     -0.016507
      2.12687      1.20635      2.28556        -0.021235      0.038070      0.040098
      7.00344      6.39044      2.70368         0.013955     -0.014092     -0.012133
     11.22407      3.52435      2.30435        -0.018596      0.004483     -0.002816
     -2.31383     10.99998     11.70392         0.001610     -0.008012      0.016095
     -1.81435      3.76722     11.23548         0.000871     -0.013110      0.004441
     11.58753      4.06076      7.04701        -0.017830     -0.003892      0.004622
      4.80035      7.91318      7.15955        -0.001343      0.037553     -0.030438
     -1.77734     11.60997      6.39776         0.013153     -0.011964     -0.015892
      4.73879      8.00815     11.16761         0.004704     -0.006998      0.009004
      4.78631      8.16358      2.73498         0.024121      0.010959      0.026959
      4.33010      0.07753      2.61158         0.036328      0.032447      0.012528
     -4.00173      7.66629      6.52892        -0.037191     -0.006309     -0.019098
      2.36529      3.72207     11.50124        -0.012070     -0.007776      0.012343
      2.50296      3.95506      2.33977         0.041233      0.008184      0.029759
      3.04691     11.70161     11.35469        -0.006225     -0.012208     -0.001341
      8.81642      8.10468      2.98175        -0.000701     -0.009644      0.005389
      2.39882     11.56210      6.88270         0.000011      0.015028     -0.009129
      2.62179      3.92510      6.97466        -0.003762      0.052840      0.033266
     -4.08746      8.30328     11.40100        -0.004874     -0.007366      0.001209
      9.68237      0.87861      2.05548        -0.040813      0.002853      0.029688
     -0.11642      2.90312      2.07551        -0.032223     -0.010539      0.036584
      0.26042     10.83954     11.24437         0.017256     -0.006299      0.008137
     -2.21108      6.22003     11.14728        -0.004783      0.007661      0.013286
      0.42154      5.03509      6.97776         0.031914      0.021335     -0.009205
      2.54163      9.07534      7.05100         0.006271     -0.006819     -0.011870
      4.58155      2.31082      6.68733         0.039646      0.038361     -0.005245
      7.28464      8.58643     12.01735         0.046122     -0.005456     -0.009426
      4.28746     10.58529      1.90515         0.000672     -0.011294      0.020166
      2.59025      1.30393     11.82715        -0.000842     -0.000410     -0.008884
      9.41801      5.69716      2.52459         0.011872     -0.012857     -0.013532
      7.21753      7.36625      6.85729         0.019886     -0.032269      0.019866
      7.08551      1.04708      2.29531        -0.018531      0.032241     -0.013975
     -2.26168      9.15288      7.33394         0.000652      0.000277      0.000589
      2.76252      6.48848     11.33961        -0.020491     -0.036984      0.007921
      4.44653      5.35986      2.92533        -0.056938     -0.068496     -0.026152
     11.85171      1.40634     11.99837        -0.021857     -0.033583      0.009360
     -4.51615     10.45812      1.90054         0.008683      0.003111      0.005264
      9.64171      2.61294      6.53119         0.005527      0.028210      0.012051
     -1.37774      3.03648     13.71086         0.022766     -0.003814      0.006397
     -1.39799     11.23856      9.23401         0.001903      0.005481      0.030116
     -1.17491      4.97886      9.19710         0.011008      0.012228     -0.010907
      3.15028      7.73055      9.26104         0.012072      0.005059     -0.021669
      5.55128      1.46962      4.59816         0.016705      0.043580     -0.142911
      4.86584      8.77347      0.09768         0.015285     -0.007524      0.016281
      3.41123      0.35691      0.33956        -0.013676      0.027176     -0.020804
     10.47356      4.31427      4.85996        -0.007035      0.002222      0.017274
      5.47165      6.59048      5.17845         0.012725     -0.035523     -0.007760
     -3.20809      7.39510      8.88223        -0.005327     -0.023389      0.029226
      1.88957      5.03848      9.04711        -0.011764      0.025572     -0.019492
      3.63505      3.71600      4.55971         0.047576      0.060990     -0.106940
     10.66379      0.08523     13.77448        -0.012763     -0.020541     -0.000708
      8.82108      8.40432      0.19180        -0.007854     -0.016946      0.006811
      8.64848      0.75732      4.45397        -0.026450      0.005718     -0.013913
      2.13535     10.45809      9.06855         0.006962     -0.011087      0.051754
      1.80370      2.78298     13.73962        -0.026716     -0.037700      0.019117
      8.44844      6.32942      4.69149        -0.004997     -0.022868      0.008518
 -----------------------------------------------------------------------------------
    total drift:                                0.084180      0.132507     -0.271273


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.95432022 eV

  energy  without entropy=    -1003.95432022  energy(sigma->0) =    -1003.95432022
 
 d Force =-0.7051712E-05[-0.102E-03, 0.874E-04]  d Energy =-0.4206518E-04 0.350E-04
 d Force =-0.1796280E+00[-0.180E+00,-0.179E+00]  d Ewald  =-0.1015383E+00-0.781E-01


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


    POTLOK:  cpu time      2.2266: real time      2.2343


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


 stress matrix after NEB project (eV)
      0.20398     -0.16588     -0.07372
     -0.16454      0.08037      0.11771
     -0.07225      0.11577     -0.12641
  FORCES: max atom, RMS     0.150339    0.043175
  FORCE total and by dimension    0.450765    0.142911
  Stress total and by dimension    0.395665    0.203981


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


    WAVPRE:  cpu time      9.3246: real time      9.4280
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44161.00 KBytes
  max/ min on nodes  :       1648.11        974.19

    ORTHCH:  cpu time      0.1576: real time      0.1579
    POTLOK:  cpu time      2.2236: real time      2.2294
    EDDIAG:  cpu time      0.4704: real time      0.4718
     LOOP+:  cpu time     59.5583: real time     59.7969


--------------------------------------- Ionic step       12  -------------------------------------------




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


    TRIAL :  cpu time      2.7989: real time      2.8062
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8057: real time      2.8130

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.3497076E-04  (-0.3053792E-03)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1261198 magnetization       0.0570835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70338491
  Ewald energy   TEWEN  =     -5870.53128867
  -Hartree energ DENC   =    -63806.17521480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22307070
  PAW double counting   =     84668.38877857   -92102.97236985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.86755457
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95435212 eV

  energy without entropy =    -1003.95435212  energy(sigma->0) =    -1003.95435212


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




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


    TRIAL :  cpu time      2.4594: real time      2.4658
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4605: real time      2.4672

 eigenvalue-minimisations  :  2690
 total energy-change (2. order) :-0.1201378E-04  (-0.1201557E-04)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1261198 magnetization       0.0570835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70338491
  Ewald energy   TEWEN  =     -5870.53128867
  -Hartree energ DENC   =    -63806.17521480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22307070
  PAW double counting   =     84668.38877857   -92102.97236985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.86756658
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95436413 eV

  energy without entropy =    -1003.95436413  energy(sigma->0) =    -1003.95436413


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




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


    TRIAL :  cpu time      1.6557: real time      1.6602
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6568: real time      1.6615

 eigenvalue-minimisations  :  1500
 total energy-change (2. order) :-0.5556067E-06  (-0.5547491E-06)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1261198 magnetization       0.0570835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70338491
  Ewald energy   TEWEN  =     -5870.53128867
  -Hartree energ DENC   =    -63806.17521480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22307070
  PAW double counting   =     84668.38877857   -92102.97236985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.86756714
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95436469 eV

  energy without entropy =    -1003.95436469  energy(sigma->0) =    -1003.95436469


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




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


    TRIAL :  cpu time      1.4717: real time      1.4754
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.4729: real time      1.4768

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.1586741E-06  (-0.1580735E-06)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1261198 magnetization       0.0570835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70338491
  Ewald energy   TEWEN  =     -5870.53128867
  -Hartree energ DENC   =    -63806.17521480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22307070
  PAW double counting   =     84668.38877857   -92102.97236985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.86756730
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95436484 eV

  energy without entropy =    -1003.95436484  energy(sigma->0) =    -1003.95436484


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




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


    TRIAL :  cpu time      1.4593: real time      1.4633
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1328: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time      1.5932: real time      1.5978

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.8891220E-07  (-0.8996107E-07)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1249394 magnetization       0.0571082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70338491
  Ewald energy   TEWEN  =     -5870.53128867
  -Hartree energ DENC   =    -63806.17521480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22307070
  PAW double counting   =     84668.38877857   -92102.97236985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.86756739
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95436493 eV

  energy without entropy =    -1003.95436493  energy(sigma->0) =    -1003.95436493


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4662: real time      0.4673
    SETDIJ:  cpu time      1.8092: real time      1.8138
    TRIAL :  cpu time      1.7161: real time      1.7208
    CORREC:  cpu time      3.1144: real time      3.1226
    CHARGE:  cpu time      0.1305: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time      7.2376: real time      7.2568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1081571E-04  (-0.1618285E-06)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1250680 magnetization       0.0571093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70338491
  Ewald energy   TEWEN  =     -5870.53128867
  -Hartree energ DENC   =    -63806.26440964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22790620
  PAW double counting   =     84668.01493726   -92102.54607104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.83565474
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95435412 eV

  energy without entropy =    -1003.95435412  energy(sigma->0) =    -1003.95435412


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4671: real time      0.4682
    SETDIJ:  cpu time      1.7896: real time      1.7941
    TRIAL :  cpu time      1.7351: real time      1.7399
    CORREC:  cpu time      3.1228: real time      3.1310
    EDDIAG:  cpu time      0.4598: real time      0.4611
    CHARGE:  cpu time      0.1314: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time      7.7068: real time      7.7273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9793439E-07  (-0.1052791E-06)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1250734 magnetization       0.0571098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70338491
  Ewald energy   TEWEN  =     -5870.53128867
  -Hartree energ DENC   =    -63806.27174889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22810615
  PAW double counting   =     84668.02966739   -92102.56989798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.81941853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95435402 eV

  energy without entropy =    -1003.95435402  energy(sigma->0) =    -1003.95435402


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


  average scaling for gradient   0.8971


 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 -88.1761       2 -54.1672       3 -52.7463       4 -54.7549       5 -54.9575
       6 -50.7951       7 -51.9225       8 -52.2002       9 -50.2323      10-103.8953
      11-104.6955      12-103.9441      13-105.4141      14-106.1247      15-104.6895
      16-105.4543      17-106.3231      18-105.7569      19-105.0495      20-105.3923
      21-105.4010      22-104.1984      23-105.4689      24 -85.2850      25 -85.7824
      26 -85.1796      27 -84.4028      28 -85.4413      29 -85.4438      30 -84.8198
      31 -84.0831      32 -86.6285      33 -85.3758      34 -85.1677      35 -84.0446
      36 -86.0402      37 -86.1516      38-126.3466      39-122.9498      40-125.6074
      41-124.9522      42-127.2636      43-125.9483      44-125.5835      45-123.2453
      46-122.4545      47-123.6611      48-125.1927      49-125.4609      50-125.4288
      51-125.3654      52-125.0203      53-126.3147      54-124.6116      55-124.4551
      56-124.0315      57-122.6994      58-126.2889      59-125.1837      60-126.4337
      61-125.6150      62-125.2117      63-123.6689      64-124.5276      65-124.7373
      66-125.4400      67-125.3671      68-125.7584      69-124.1091      70-125.4265
      71-127.4333      72-122.4953      73-126.2503      74-124.1910      75-123.1493
      76-124.9507      77-126.3047      78-126.5275      79-127.6280      80-122.5853
      81-125.9844      82-124.7989      83-124.2834      84-125.2376      85-123.8477
      86-124.7915      87-125.6726      88-125.3521      89-126.8651      90-124.2589
      91-125.2058      92-125.6133      93-123.0769      94-125.5960      95-126.7705
      96-125.8308      97-123.5625      98-124.2358      99-124.8111     100-125.4029
     101-124.4542     102-126.4923     103-126.8714     104-127.2565     105-122.2235
     106-123.9703     107-125.5002     108-125.4087     109-124.5984
 
 
 
 E-fermi :  -0.7517     XC(G=0):  -6.7265     alpha+bet : -6.1787

 Fermi energy:        -0.7516911100

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9055      1.00000
      2    -140.7078      1.00000
      3    -140.1149      1.00000
      4    -138.6793      1.00000
      5    -138.1328      1.00000
      6    -137.8601      1.00000
      7    -136.7304      1.00000
      8    -136.1623      1.00000
      9    -115.5273      1.00000
     10    -107.1468      1.00000
     11    -106.9496      1.00000
     12    -106.5819      1.00000
     13    -106.2944      1.00000
     14    -106.2737      1.00000
     15    -106.2375      1.00000
     16    -106.2218      1.00000
     17    -106.2172      1.00000
     18    -105.8710      1.00000
     19    -105.5185      1.00000
     20    -105.5134      1.00000
     21    -105.0203      1.00000
     22    -104.7666      1.00000
     23    -104.7150      1.00000
     24     -95.1677      1.00000
     25     -95.1381      1.00000
     26     -95.1168      1.00000
     27     -94.9519      1.00000
     28     -94.9231      1.00000
     29     -94.9100      1.00000
     30     -94.3504      1.00000
     31     -94.3352      1.00000
     32     -94.3099      1.00000
     33     -92.9529      1.00000
     34     -92.8906      1.00000
     35     -92.8346      1.00000
     36     -92.4202      1.00000
     37     -92.3169      1.00000
     38     -92.3069      1.00000
     39     -92.1552      1.00000
     40     -92.0389      1.00000
     41     -92.0338      1.00000
     42     -90.9531      1.00000
     43     -90.9461      1.00000
     44     -90.9360      1.00000
     45     -90.3878      1.00000
     46     -90.3771      1.00000
     47     -90.3691      1.00000
     48     -71.5668      1.00000
     49     -71.3734      1.00000
     50     -71.3560      1.00000
     51     -66.9035      1.00000
     52     -66.8712      1.00000
     53     -66.8526      1.00000
     54     -66.7116      1.00000
     55     -66.6696      1.00000
     56     -66.6507      1.00000
     57     -66.3411      1.00000
     58     -66.3113      1.00000
     59     -66.2781      1.00000
     60     -66.0587      1.00000
     61     -66.0518      1.00000
     62     -66.0112      1.00000
     63     -66.0035      1.00000
     64     -66.0011      1.00000
     65     -65.9914      1.00000
     66     -65.9815      1.00000
     67     -65.9811      1.00000
     68     -65.9767      1.00000
     69     -65.9723      1.00000
     70     -65.9518      1.00000
     71     -65.9445      1.00000
     72     -65.9356      1.00000
     73     -65.9036      1.00000
     74     -65.8921      1.00000
     75     -65.6380      1.00000
     76     -65.6137      1.00000
     77     -65.5460      1.00000
     78     -65.3017      1.00000
     79     -65.2606      1.00000
     80     -65.2534      1.00000
     81     -65.2364      1.00000
     82     -65.2277      1.00000
     83     -65.1836      1.00000
     84     -64.7946      1.00000
     85     -64.7558      1.00000
     86     -64.6962      1.00000
     87     -64.5290      1.00000
     88     -64.4997      1.00000
     89     -64.4885      1.00000
     90     -64.4568      1.00000
     91     -64.4508      1.00000
     92     -64.3926      1.00000
     93     -25.9276      1.00000
     94     -25.9173      1.00000
     95     -25.4314      1.00000
     96     -25.0771      1.00000
     97     -24.9489      1.00000
     98     -24.8237      1.00000
     99     -24.7659      1.00000
    100     -24.7591      1.00000
    101     -24.6414      1.00000
    102     -24.5192      1.00000
    103     -24.0664      1.00000
    104     -24.0190      1.00000
    105     -23.8048      1.00000
    106     -23.6885      1.00000
    107     -23.6151      1.00000
    108     -23.4809      1.00000
    109     -23.4553      1.00000
    110     -23.4004      1.00000
    111     -23.1907      1.00000
    112     -23.1092      1.00000
    113     -23.0685      1.00000
    114     -23.0500      1.00000
    115     -22.9674      1.00000
    116     -22.9522      1.00000
    117     -22.7951      1.00000
    118     -22.7841      1.00000
    119     -22.6225      1.00000
    120     -22.5706      1.00000
    121     -22.5176      1.00000
    122     -22.4930      1.00000
    123     -22.4225      1.00000
    124     -22.2987      1.00000
    125     -22.2861      1.00000
    126     -22.1639      1.00000
    127     -22.1149      1.00000
    128     -22.1039      1.00000
    129     -22.0748      1.00000
    130     -22.0451      1.00000
    131     -21.9708      1.00000
    132     -21.9530      1.00000
    133     -21.9004      1.00000
    134     -21.8779      1.00000
    135     -21.7443      1.00000
    136     -21.7165      1.00000
    137     -21.7097      1.00000
    138     -21.6256      1.00000
    139     -21.4897      1.00000
    140     -21.4525      1.00000
    141     -21.3480      1.00000
    142     -21.1562      1.00000
    143     -21.1368      1.00000
    144     -21.0883      1.00000
    145     -21.0354      1.00000
    146     -21.0170      1.00000
    147     -20.9339      1.00000
    148     -20.9090      1.00000
    149     -20.8350      1.00000
    150     -20.8132      1.00000
    151     -20.5330      1.00000
    152     -20.3552      1.00000
    153     -20.3303      1.00000
    154     -20.1181      1.00000
    155     -19.8822      1.00000
    156     -19.8490      1.00000
    157     -19.7523      1.00000
    158     -19.4703      1.00000
    159     -19.2615      1.00000
    160     -19.0865      1.00000
    161     -18.9369      1.00000
    162     -18.6946      1.00000
    163     -18.5741      1.00000
    164     -18.4129      1.00000
    165     -14.4898      1.00000
    166     -14.4350      1.00000
    167     -13.6000      1.00000
    168     -13.2715      1.00000
    169     -12.8408      1.00000
    170     -12.5013      1.00000
    171     -12.3944      1.00000
    172     -12.2731      1.00000
    173     -12.0277      1.00000
    174     -11.9116      1.00000
    175     -11.6023      1.00000
    176     -11.5585      1.00000
    177     -11.4346      1.00000
    178     -11.1894      1.00000
    179     -11.1408      1.00000
    180     -11.0514      1.00000
    181     -10.8069      1.00000
    182     -10.5877      1.00000
    183     -10.5196      1.00000
    184     -10.4670      1.00000
    185     -10.4423      1.00000
    186     -10.2572      1.00000
    187     -10.2347      1.00000
    188     -10.1179      1.00000
    189      -9.9484      1.00000
    190      -9.8597      1.00000
    191      -9.7718      1.00000
    192      -9.7408      1.00000
    193      -9.6685      1.00000
    194      -9.6270      1.00000
    195      -9.5308      1.00000
    196      -9.4685      1.00000
    197      -9.3873      1.00000
    198      -9.3445      1.00000
    199      -9.2313      1.00000
    200      -9.1451      1.00000
    201      -9.0712      1.00000
    202      -8.9625      1.00000
    203      -8.9173      1.00000
    204      -8.8558      1.00000
    205      -8.7816      1.00000
    206      -8.7414      1.00000
    207      -8.7082      1.00000
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    520       9.7727      0.00000
 Fermi energy:        -0.7516911100

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8108      1.00000
      2    -140.7078      1.00000
      3    -140.1149      1.00000
      4    -138.6793      1.00000
      5    -138.1328      1.00000
      6    -137.8601      1.00000
      7    -136.7304      1.00000
      8    -136.1623      1.00000
      9    -115.5236      1.00000
     10    -107.1468      1.00000
     11    -106.9496      1.00000
     12    -106.5818      1.00000
     13    -106.2944      1.00000
     14    -106.2737      1.00000
     15    -106.2375      1.00000
     16    -106.2218      1.00000
     17    -106.2172      1.00000
     18    -105.8710      1.00000
     19    -105.5185      1.00000
     20    -105.5134      1.00000
     21    -105.0203      1.00000
     22    -104.7666      1.00000
     23    -104.7150      1.00000
     24     -95.0332      1.00000
     25     -95.0154      1.00000
     26     -94.9517      1.00000
     27     -94.9481      1.00000
     28     -94.9231      1.00000
     29     -94.9100      1.00000
     30     -94.3504      1.00000
     31     -94.3352      1.00000
     32     -94.3099      1.00000
     33     -92.9529      1.00000
     34     -92.8906      1.00000
     35     -92.8346      1.00000
     36     -92.4202      1.00000
     37     -92.3169      1.00000
     38     -92.3069      1.00000
     39     -92.1552      1.00000
     40     -92.0389      1.00000
     41     -92.0338      1.00000
     42     -90.9531      1.00000
     43     -90.9461      1.00000
     44     -90.9360      1.00000
     45     -90.3878      1.00000
     46     -90.3771      1.00000
     47     -90.3691      1.00000
     48     -71.5626      1.00000
     49     -71.3730      1.00000
     50     -71.3491      1.00000
     51     -66.9035      1.00000
     52     -66.8711      1.00000
     53     -66.8525      1.00000
     54     -66.7116      1.00000
     55     -66.6696      1.00000
     56     -66.6507      1.00000
     57     -66.3410      1.00000
     58     -66.3112      1.00000
     59     -66.2779      1.00000
     60     -66.0587      1.00000
     61     -66.0518      1.00000
     62     -66.0112      1.00000
     63     -66.0035      1.00000
     64     -66.0011      1.00000
     65     -65.9913      1.00000
     66     -65.9815      1.00000
     67     -65.9811      1.00000
     68     -65.9767      1.00000
     69     -65.9723      1.00000
     70     -65.9518      1.00000
     71     -65.9446      1.00000
     72     -65.9355      1.00000
     73     -65.9036      1.00000
     74     -65.8921      1.00000
     75     -65.6381      1.00000
     76     -65.6137      1.00000
     77     -65.5461      1.00000
     78     -65.3017      1.00000
     79     -65.2606      1.00000
     80     -65.2534      1.00000
     81     -65.2364      1.00000
     82     -65.2277      1.00000
     83     -65.1836      1.00000
     84     -64.7946      1.00000
     85     -64.7558      1.00000
     86     -64.6962      1.00000
     87     -64.5290      1.00000
     88     -64.4997      1.00000
     89     -64.4885      1.00000
     90     -64.4568      1.00000
     91     -64.4507      1.00000
     92     -64.3926      1.00000
     93     -25.9177      1.00000
     94     -25.8928      1.00000
     95     -25.3785      1.00000
     96     -25.0730      1.00000
     97     -24.9489      1.00000
     98     -24.7669      1.00000
     99     -24.7653      1.00000
    100     -24.7582      1.00000
    101     -24.6405      1.00000
    102     -24.5191      1.00000
    103     -24.0208      1.00000
    104     -24.0184      1.00000
    105     -23.8045      1.00000
    106     -23.6878      1.00000
    107     -23.5883      1.00000
    108     -23.4785      1.00000
    109     -23.4539      1.00000
    110     -23.3489      1.00000
    111     -23.1907      1.00000
    112     -23.1083      1.00000
    113     -23.0659      1.00000
    114     -23.0497      1.00000
    115     -22.9674      1.00000
    116     -22.8651      1.00000
    117     -22.7949      1.00000
    118     -22.7839      1.00000
    119     -22.6218      1.00000
    120     -22.5663      1.00000
    121     -22.5174      1.00000
    122     -22.4906      1.00000
    123     -22.4224      1.00000
    124     -22.2986      1.00000
    125     -22.2860      1.00000
    126     -22.1637      1.00000
    127     -22.1097      1.00000
    128     -22.1018      1.00000
    129     -22.0751      1.00000
    130     -22.0449      1.00000
    131     -21.9710      1.00000
    132     -21.9530      1.00000
    133     -21.8986      1.00000
    134     -21.8776      1.00000
    135     -21.7433      1.00000
    136     -21.7165      1.00000
    137     -21.7096      1.00000
    138     -21.6255      1.00000
    139     -21.4897      1.00000
    140     -21.4525      1.00000
    141     -21.3480      1.00000
    142     -21.1562      1.00000
    143     -21.1352      1.00000
    144     -21.0881      1.00000
    145     -21.0350      1.00000
    146     -21.0169      1.00000
    147     -20.9338      1.00000
    148     -20.9085      1.00000
    149     -20.8347      1.00000
    150     -20.8132      1.00000
    151     -20.5329      1.00000
    152     -20.3552      1.00000
    153     -20.3302      1.00000
    154     -20.1177      1.00000
    155     -19.8821      1.00000
    156     -19.8489      1.00000
    157     -19.7522      1.00000
    158     -19.4703      1.00000
    159     -19.2615      1.00000
    160     -19.0865      1.00000
    161     -18.9369      1.00000
    162     -18.6946      1.00000
    163     -18.5741      1.00000
    164     -18.4129      1.00000
    165     -14.4664      1.00000
    166     -14.3751      1.00000
    167     -13.5520      1.00000
    168     -13.2715      1.00000
    169     -12.7905      1.00000
    170     -12.4797      1.00000
    171     -12.3616      1.00000
    172     -12.2706      1.00000
    173     -12.0265      1.00000
    174     -11.9089      1.00000
    175     -11.5994      1.00000
    176     -11.5274      1.00000
    177     -11.4323      1.00000
    178     -11.1761      1.00000
    179     -11.1390      1.00000
    180     -11.0495      1.00000
    181     -10.7859      1.00000
    182     -10.5713      1.00000
    183     -10.5147      1.00000
    184     -10.4522      1.00000
    185     -10.4372      1.00000
    186     -10.2488      1.00000
    187     -10.2105      1.00000
    188     -10.0927      1.00000
    189      -9.9444      1.00000
    190      -9.8398      1.00000
    191      -9.7691      1.00000
    192      -9.7270      1.00000
    193      -9.6645      1.00000
    194      -9.6219      1.00000
    195      -9.5207      1.00000
    196      -9.4646      1.00000
    197      -9.3814      1.00000
    198      -9.3283      1.00000
    199      -9.2060      1.00000
    200      -9.1200      1.00000
    201      -9.0655      1.00000
    202      -8.9593      1.00000
    203      -8.9172      1.00000
    204      -8.8547      1.00000
    205      -8.7806      1.00000
    206      -8.7360      1.00000
    207      -8.6976      1.00000
    208      -8.6634      1.00000
    209      -8.4900      1.00000
    210      -8.4551      1.00000
    211      -8.3743      1.00000
    212      -8.3089      1.00000
    213      -8.2909      1.00000
    214      -8.2712      1.00000
    215      -8.1839      1.00000
    216      -8.0791      1.00000
    217      -8.0436      1.00000
    218      -8.0116      1.00000
    219      -7.9387      1.00000
    220      -7.9013      1.00000
    221      -7.8746      1.00000
    222      -7.8006      1.00000
    223      -7.7049      1.00000
    224      -7.6343      1.00000
    225      -7.5836      1.00000
    226      -7.5265      1.00000
    227      -7.4798      1.00000
    228      -7.4281      1.00000
    229      -7.3342      1.00000
    230      -7.2691      1.00000
    231      -7.2458      1.00000
    232      -7.2024      1.00000
    233      -7.1426      1.00000
    234      -7.1178      1.00000
    235      -7.0548      1.00000
    236      -7.0167      1.00000
    237      -6.9568      1.00000
    238      -6.9105      1.00000
    239      -6.8375      1.00000
    240      -6.7449      1.00000
    241      -6.7149      1.00000
    242      -6.6482      1.00000
    243      -6.6017      1.00000
    244      -6.5471      1.00000
    245      -6.5012      1.00000
    246      -6.4675      1.00000
    247      -6.4351      1.00000
    248      -6.4111      1.00000
    249      -6.3638      1.00000
    250      -6.3078      1.00000
    251      -6.2869      1.00000
    252      -6.2324      1.00000
    253      -6.2166      1.00000
    254      -6.1631      1.00000
    255      -6.1344      1.00000
    256      -6.1095      1.00000
    257      -6.0832      1.00000
    258      -6.0753      1.00000
    259      -6.0306      1.00000
    260      -5.9698      1.00000
    261      -5.9337      1.00000
    262      -5.8763      1.00000
    263      -5.8578      1.00000
    264      -5.8365      1.00000
    265      -5.7750      1.00000
    266      -5.7413      1.00000
    267      -5.7086      1.00000
    268      -5.6760      1.00000
    269      -5.6530      1.00000
    270      -5.6409      1.00000
    271      -5.6206      1.00000
    272      -5.5824      1.00000
    273      -5.5404      1.00000
    274      -5.5179      1.00000
    275      -5.5086      1.00000
    276      -5.4868      1.00000
    277      -5.4781      1.00000
    278      -5.4551      1.00000
    279      -5.4085      1.00000
    280      -5.3792      1.00000
    281      -5.3531      1.00000
    282      -5.3338      1.00000
    283      -5.3119      1.00000
    284      -5.2804      1.00000
    285      -5.2613      1.00000
    286      -5.2269      1.00000
    287      -5.1982      1.00000
    288      -5.1690      1.00000
    289      -5.1386      1.00000
    290      -5.1166      1.00000
    291      -5.0887      1.00000
    292      -5.0417      1.00000
    293      -4.9968      1.00000
    294      -4.9705      1.00000
    295      -4.9527      1.00000
    296      -4.9237      1.00000
    297      -4.9115      1.00000
    298      -4.8885      1.00000
    299      -4.8685      1.00000
    300      -4.8414      1.00000
    301      -4.8170      1.00000
    302      -4.7877      1.00000
    303      -4.7531      1.00000
    304      -4.7295      1.00000
    305      -4.6978      1.00000
    306      -4.6423      1.00000
    307      -4.5935      1.00000
    308      -4.5757      1.00000
    309      -4.5583      1.00000
    310      -4.4891      1.00000
    311      -4.4843      1.00000
    312      -4.4355      1.00000
    313      -4.3866      1.00000
    314      -4.3801      1.00000
    315      -4.3396      1.00000
    316      -4.3274      1.00000
    317      -4.2863      1.00000
    318      -4.2452      1.00000
    319      -4.2333      1.00000
    320      -4.2243      1.00000
    321      -4.1877      1.00000
    322      -4.1487      1.00000
    323      -4.1383      1.00000
    324      -4.1337      1.00000
    325      -4.0996      1.00000
    326      -4.0979      1.00000
    327      -4.0904      1.00000
    328      -4.0525      1.00000
    329      -4.0035      1.00000
    330      -3.9778      1.00000
    331      -3.9548      1.00000
    332      -3.8758      1.00000
    333      -3.8465      1.00000
    334      -3.8131      1.00000
    335      -3.7878      1.00000
    336      -3.7629      1.00000
    337      -3.7378      1.00000
    338      -3.7276      1.00000
    339      -3.6780      1.00000
    340      -3.6587      1.00000
    341      -3.6524      1.00000
    342      -3.6149      1.00000
    343      -3.5794      1.00000
    344      -3.5267      1.00000
    345      -3.4898      1.00000
    346      -3.4595      1.00000
    347      -3.4298      1.00000
    348      -3.3687      1.00000
    349      -3.3297      1.00000
    350      -3.3052      1.00000
    351      -3.2624      1.00000
    352      -3.1197      1.00000
    353      -3.0931      1.00000
    354      -3.0885      1.00000
    355      -3.0511      1.00000
    356      -2.9841      1.00000
    357      -2.9502      1.00000
    358      -2.9356      1.00000
    359      -2.8978      1.00000
    360      -2.8790      1.00000
    361      -2.8461      1.00000
    362      -2.8227      1.00000
    363      -2.7977      1.00000
    364      -2.7622      1.00000
    365      -2.7184      1.00000
    366      -2.6589      1.00000
    367      -2.6468      1.00000
    368      -2.5771      1.00000
    369      -2.4918      1.00000
    370      -2.4641      1.00000
    371      -2.3802      1.00000
    372      -2.2538      1.00000
    373      -2.1848      1.00000
    374      -2.0347      1.00000
    375      -1.9286      1.00000
    376      -1.8857      1.00000
    377      -1.8099      1.00000
    378      -1.7378      1.00000
    379      -1.7100      1.00000
    380      -1.6257      1.00000
    381      -1.4751      1.00000
    382      -1.4192      1.00000
    383      -1.4121      1.00000
    384      -1.2143      1.00000
    385      -1.0695      1.00000
    386       0.3428      0.00000
    387       3.2200      0.00000
    388       3.6931      0.00000
    389       4.1233      0.00000
    390       4.3118      0.00000
    391       4.5465      0.00000
    392       4.6977      0.00000
    393       4.7753      0.00000
    394       4.8455      0.00000
    395       4.9353      0.00000
    396       5.1029      0.00000
    397       5.2502      0.00000
    398       5.3150      0.00000
    399       5.3457      0.00000
    400       5.4029      0.00000
    401       5.4875      0.00000
    402       5.5228      0.00000
    403       5.6153      0.00000
    404       5.6876      0.00000
    405       5.7570      0.00000
    406       5.8263      0.00000
    407       5.9283      0.00000
    408       5.9356      0.00000
    409       6.0080      0.00000
    410       6.0561      0.00000
    411       6.1149      0.00000
    412       6.1316      0.00000
    413       6.1739      0.00000
    414       6.2373      0.00000
    415       6.3182      0.00000
    416       6.3653      0.00000
    417       6.3958      0.00000
    418       6.4774      0.00000
    419       6.5283      0.00000
    420       6.5748      0.00000
    421       6.5945      0.00000
    422       6.6326      0.00000
    423       6.6873      0.00000
    424       6.6963      0.00000
    425       6.7156      0.00000
    426       6.7427      0.00000
    427       6.8159      0.00000
    428       6.8854      0.00000
    429       6.9156      0.00000
    430       6.9470      0.00000
    431       6.9631      0.00000
    432       6.9958      0.00000
    433       7.0486      0.00000
    434       7.0926      0.00000
    435       7.1113      0.00000
    436       7.1327      0.00000
    437       7.1773      0.00000
    438       7.2024      0.00000
    439       7.2508      0.00000
    440       7.2907      0.00000
    441       7.3448      0.00000
    442       7.3735      0.00000
    443       7.3881      0.00000
    444       7.4531      0.00000
    445       7.4985      0.00000
    446       7.5257      0.00000
    447       7.5341      0.00000
    448       7.5514      0.00000
    449       7.5923      0.00000
    450       7.6239      0.00000
    451       7.6500      0.00000
    452       7.6777      0.00000
    453       7.7024      0.00000
    454       7.7263      0.00000
    455       7.7612      0.00000
    456       7.7769      0.00000
    457       7.8038      0.00000
    458       7.8312      0.00000
    459       7.8410      0.00000
    460       7.8649      0.00000
    461       7.9015      0.00000
    462       7.9301      0.00000
    463       7.9576      0.00000
    464       7.9911      0.00000
    465       8.0238      0.00000
    466       8.0458      0.00000
    467       8.1061      0.00000
    468       8.1327      0.00000
    469       8.1458      0.00000
    470       8.1580      0.00000
    471       8.1746      0.00000
    472       8.2257      0.00000
    473       8.2698      0.00000
    474       8.2889      0.00000
    475       8.3204      0.00000
    476       8.3580      0.00000
    477       8.3733      0.00000
    478       8.4007      0.00000
    479       8.4323      0.00000
    480       8.4658      0.00000
    481       8.4698      0.00000
    482       8.4888      0.00000
    483       8.5392      0.00000
    484       8.5452      0.00000
    485       8.5666      0.00000
    486       8.6102      0.00000
    487       8.6988      0.00000
    488       8.7209      0.00000
    489       8.7507      0.00000
    490       8.7754      0.00000
    491       8.7849      0.00000
    492       8.8341      0.00000
    493       8.8747      0.00000
    494       8.9017      0.00000
    495       8.9295      0.00000
    496       8.9496      0.00000
    497       8.9992      0.00000
    498       9.0401      0.00000
    499       9.0683      0.00000
    500       9.0944      0.00000
    501       9.1044      0.00000
    502       9.1690      0.00000
    503       9.2179      0.00000
    504       9.2571      0.00000
    505       9.2610      0.00000
    506       9.3035      0.00000
    507       9.3517      0.00000
    508       9.3665      0.00000
    509       9.4177      0.00000
    510       9.4468      0.00000
    511       9.4654      0.00000
    512       9.5025      0.00000
    513       9.5723      0.00000
    514       9.5949      0.00000
    515       9.6309      0.00000
    516       9.6571      0.00000
    517       9.6886      0.00000
    518       9.7074      0.00000
    519       9.7679      0.00000
    520       9.8112      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.896  16.358 -16.498   0.148  -0.019  -0.022   0.130  -0.017
 16.358   3.732  -6.555  -0.021   0.003   0.002  -0.018   0.004
-16.498  -6.555  15.568   0.029  -0.010  -0.014   0.013  -0.003
  0.148  -0.021   0.029 -74.281  -0.011  -0.009 -64.735  -0.004
 -0.019   0.003  -0.010  -0.011 -74.289  -0.003  -0.004 -64.762
 -0.022   0.002  -0.014  -0.009  -0.003 -74.268  -0.002  -0.001
  0.130  -0.018   0.013 -64.735  -0.004  -0.002 -56.470  -0.000
 -0.017   0.004  -0.003  -0.004 -64.762  -0.001  -0.000 -56.509
 -0.020   0.003  -0.006  -0.002  -0.001 -64.744   0.003   0.000
  0.080  -0.015  -0.002   7.829  -0.049  -0.056   4.348  -0.053
 -0.016   0.002   0.019  -0.049   8.012  -0.015  -0.053   4.551
 -0.012   0.007   0.015  -0.056  -0.015   8.014  -0.062  -0.017
 -0.003   0.027  -0.017  -0.020  -0.004   0.117  -0.018  -0.004
 -0.007   0.023  -0.015  -0.019   0.116  -0.004  -0.016   0.101
 -0.015  -0.026   0.019  -0.070  -0.013   0.008  -0.061  -0.010
 -0.002   0.007  -0.002  -0.004  -0.010  -0.011  -0.004  -0.008
 -0.004  -0.044   0.036  -0.120   0.004  -0.004  -0.105   0.004
  0.060  -0.011  -0.105   0.008  -0.002  -0.087   0.009  -0.001
  0.055  -0.010  -0.090   0.009  -0.087  -0.002   0.010  -0.078
 -0.046   0.011   0.107   0.048   0.014  -0.005   0.043   0.014
  0.018  -0.002  -0.033  -0.002   0.009   0.010  -0.001   0.009
 -0.091   0.020   0.168   0.083   0.001   0.009   0.075   0.000
 -0.104  -0.042   0.045  -0.002   0.006   0.047   0.001   0.006
 -0.091  -0.035   0.037  -0.004   0.048   0.006  -0.002   0.038
  0.095   0.042  -0.048  -0.022  -0.017   0.005  -0.017  -0.016
 -0.030  -0.013   0.013   0.006  -0.012  -0.014   0.006  -0.011
  0.166   0.066  -0.075  -0.039  -0.005  -0.019  -0.031  -0.005
 -0.003   0.001   0.008  -0.037  -0.003   0.011  -0.026  -0.002
 -0.005  -0.001   0.012   0.008   0.012   0.011   0.006   0.008
 -0.002   0.000   0.007  -0.032   0.010  -0.006  -0.022   0.006
  0.002   0.001  -0.006  -0.014  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.002  -0.006   0.003  -0.009  -0.004   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.001  -0.012  -0.015
  0.006   0.001  -0.014  -0.026  -0.003  -0.028  -0.018  -0.002
  0.004   0.001  -0.007   0.052   0.007  -0.001   0.058   0.007
  0.009   0.006  -0.001  -0.013  -0.010  -0.007  -0.014  -0.015
  0.004   0.001  -0.005   0.048   0.000   0.009   0.052  -0.006
 -0.005  -0.003   0.000   0.021   0.023   0.006   0.023   0.029
 -0.002  -0.002  -0.001   0.009  -0.001   0.012   0.010  -0.003
 -0.007  -0.005  -0.000   0.025   0.019   0.004   0.028   0.026
 -0.012  -0.008  -0.000   0.039   0.007   0.025   0.042   0.006
 pseudopotential strength for first ion, spin component:           2
-79.896  16.357 -16.498   0.148  -0.019  -0.020   0.130  -0.017
 16.357   3.732  -6.554  -0.021   0.003   0.001  -0.018   0.004
-16.498  -6.554  15.574   0.029  -0.010  -0.012   0.012  -0.003
  0.148  -0.021   0.029 -74.279  -0.009  -0.010 -64.733  -0.003
 -0.019   0.003  -0.010  -0.009 -74.288  -0.003  -0.003 -64.762
 -0.020   0.001  -0.012  -0.010  -0.003 -74.264  -0.003  -0.001
  0.130  -0.018   0.012 -64.733  -0.003  -0.003 -56.469   0.001
 -0.017   0.004  -0.003  -0.003 -64.762  -0.001   0.001 -56.509
 -0.018   0.002  -0.004  -0.003  -0.001 -64.740   0.002   0.000
  0.080  -0.015  -0.004   7.833  -0.048  -0.060   4.351  -0.053
 -0.016   0.002   0.019  -0.048   8.013  -0.017  -0.053   4.551
 -0.010   0.007   0.014  -0.060  -0.017   8.015  -0.065  -0.019
 -0.005   0.029  -0.021  -0.018  -0.003   0.117  -0.016  -0.003
 -0.005   0.023  -0.015  -0.018   0.115  -0.003  -0.016   0.101
 -0.017  -0.025   0.019  -0.069  -0.013   0.007  -0.061  -0.010
 -0.002   0.008  -0.004  -0.003  -0.009  -0.011  -0.003  -0.007
 -0.003  -0.044   0.034  -0.119   0.004  -0.004  -0.104   0.004
  0.064  -0.012  -0.106   0.004  -0.003  -0.087   0.006  -0.002
  0.053  -0.010  -0.091   0.009  -0.086  -0.003   0.010  -0.077
 -0.045   0.011   0.108   0.048   0.014  -0.003   0.043   0.014
  0.020  -0.003  -0.034  -0.003   0.007   0.010  -0.002   0.007
 -0.091   0.020   0.167   0.082   0.001   0.009   0.074  -0.000
 -0.109  -0.043   0.045   0.002   0.006   0.048   0.005   0.007
 -0.089  -0.035   0.037  -0.005   0.048   0.006  -0.002   0.038
  0.094   0.042  -0.048  -0.022  -0.017   0.003  -0.017  -0.016
 -0.032  -0.014   0.013   0.006  -0.011  -0.013   0.007  -0.009
  0.165   0.065  -0.074  -0.038  -0.004  -0.018  -0.030  -0.005
 -0.003   0.001   0.009  -0.034  -0.002   0.013  -0.024  -0.001
 -0.005  -0.001   0.012   0.008   0.013   0.012   0.006   0.009
 -0.002   0.000   0.007  -0.032   0.010  -0.007  -0.022   0.006
  0.002   0.001  -0.006  -0.015  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.003  -0.007   0.003  -0.009  -0.005   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.002  -0.011  -0.014
  0.006   0.001  -0.015  -0.026  -0.003  -0.029  -0.018  -0.002
  0.004   0.001  -0.008   0.044   0.005  -0.004   0.051   0.004
  0.009   0.006  -0.001  -0.014  -0.010  -0.011  -0.015  -0.015
  0.004   0.001  -0.006   0.048  -0.000   0.010   0.052  -0.007
 -0.004  -0.003  -0.000   0.021   0.024   0.007   0.023   0.030
 -0.002  -0.002  -0.001   0.010   0.000   0.013   0.011  -0.002
 -0.007  -0.005  -0.001   0.022   0.018   0.003   0.025   0.026
 -0.012  -0.009  -0.000   0.038   0.007   0.030   0.041   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.001   0.004   0.002   0.000   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.001   1.008   0.003  -0.302   0.113   0.079   0.323  -0.124  -0.088  -0.008   0.003   0.002  -0.231  -0.190   0.233  -0.066
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.302  -0.001   4.213   0.434   0.513  -2.391  -0.466  -0.550   0.057   0.010   0.012  -0.120  -0.078  -0.003  -0.067
  0.000   0.113   0.000   0.434   2.343   0.148  -0.466  -0.384  -0.159   0.010   0.011   0.003  -0.034   0.040   0.038   0.025
  0.000   0.079   0.001   0.513   0.148   2.452  -0.550  -0.159  -0.502   0.012   0.003   0.014   0.071  -0.028  -0.011   0.040
 -0.003   0.323   0.001  -2.391  -0.466  -0.550   2.585   0.500   0.590  -0.061  -0.011  -0.014   0.131   0.085   0.004   0.073
 -0.000  -0.124  -0.000  -0.466  -0.384  -0.159   0.500   0.432   0.172  -0.011  -0.011  -0.004   0.037  -0.044  -0.041  -0.028
 -0.000  -0.088  -0.001  -0.550  -0.159  -0.502   0.590   0.172   0.560  -0.014  -0.004  -0.014  -0.078   0.030   0.012  -0.043
 -0.000  -0.008  -0.000   0.057   0.010   0.012  -0.061  -0.011  -0.014   0.001   0.000   0.000  -0.004  -0.003  -0.001  -0.002
  0.000   0.003   0.000   0.010   0.011   0.003  -0.011  -0.011  -0.004   0.000   0.000   0.000  -0.001   0.002   0.001   0.001
  0.000   0.002   0.000   0.012   0.003   0.014  -0.014  -0.004  -0.014   0.000   0.000   0.000   0.003  -0.001  -0.001   0.001
 -0.001  -0.231   0.001  -0.120  -0.034   0.071   0.131   0.037  -0.078  -0.004  -0.001   0.003   1.981  -0.034   0.044  -0.012
 -0.001  -0.190   0.001  -0.078   0.040  -0.028   0.085  -0.044   0.030  -0.003   0.002  -0.001  -0.034   1.995   0.040  -0.005
  0.001   0.233  -0.001  -0.003   0.038  -0.011   0.004  -0.041   0.012  -0.001   0.001  -0.001   0.044   0.040   1.967   0.014
 -0.000  -0.066   0.000  -0.067   0.025   0.040   0.073  -0.028  -0.043  -0.002   0.001   0.001  -0.012  -0.005   0.014   2.002
  0.002   0.366  -0.002  -0.046   0.019   0.044   0.051  -0.021  -0.048  -0.003   0.001   0.002   0.064   0.057  -0.074   0.015
 -0.001   0.061   0.000   0.032   0.017  -0.001  -0.035  -0.018   0.002   0.001   0.000  -0.000  -0.017   0.008  -0.010   0.001
 -0.001   0.050   0.000   0.021   0.002   0.017  -0.023  -0.002  -0.018   0.001   0.000   0.000   0.008  -0.019  -0.012  -0.002
  0.001  -0.062  -0.000   0.043   0.001  -0.004  -0.047  -0.002   0.004   0.001   0.000  -0.000  -0.010  -0.011  -0.006  -0.003
 -0.000   0.019   0.000   0.021   0.012   0.011  -0.023  -0.013  -0.012   0.001   0.000   0.000   0.001  -0.002  -0.003  -0.012
  0.001  -0.103  -0.001   0.086   0.001   0.001  -0.094  -0.002  -0.002   0.002   0.000   0.000  -0.016  -0.014   0.018  -0.002
 -0.000   0.008   0.000   0.004   0.002   0.000  -0.005  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.001   0.000
 -0.000   0.007   0.000   0.003   0.001   0.002  -0.003  -0.000  -0.003   0.000   0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.009  -0.000   0.006   0.000  -0.001  -0.007  -0.000   0.001   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
 -0.000   0.003   0.000   0.003   0.002   0.002  -0.003  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.014  -0.000   0.012   0.000   0.000  -0.013  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002  -0.000
  0.000  -0.028  -0.000   0.097   0.012  -0.001  -0.093  -0.012  -0.005   0.002   0.000   0.000  -0.011  -0.005   0.006  -0.002
  0.001  -0.007  -0.000  -0.034  -0.023  -0.023   0.035   0.019   0.020  -0.001  -0.000  -0.000  -0.005  -0.003   0.002  -0.004
  0.000  -0.020  -0.000   0.083  -0.004   0.018  -0.080  -0.001  -0.017   0.002  -0.000   0.000  -0.003  -0.006   0.001  -0.000
 -0.000   0.001   0.000   0.049   0.030   0.015  -0.049  -0.025  -0.015   0.001   0.001   0.000   0.000   0.003  -0.005   0.003
 -0.000  -0.002   0.000   0.017  -0.003   0.013  -0.017   0.001  -0.011   0.000  -0.000   0.000   0.002   0.001  -0.004  -0.005
 -0.001  -0.004  -0.000   0.054   0.033   0.008  -0.053  -0.027  -0.010   0.001   0.001   0.000  -0.000   0.004  -0.000  -0.008
 -0.001  -0.002   0.000   0.079   0.015   0.050  -0.077  -0.016  -0.043   0.002   0.000   0.001   0.006  -0.000   0.002  -0.002
  0.000  -0.001  -0.000   0.009   0.001  -0.002  -0.006  -0.001  -0.001   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003  -0.003  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.000  -0.001  -0.000   0.008  -0.002   0.002  -0.005  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001   0.002   0.000
 -0.000   0.000   0.000   0.004   0.004   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.000
 -0.000  -0.000  -0.000   0.002  -0.001   0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000  -0.001
 -0.000   0.000   0.000   0.007   0.001   0.006  -0.005  -0.001  -0.002   0.000   0.000   0.000  -0.002  -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   0.008  -0.000   0.010   0.002   0.002  -0.011  -0.002  -0.002   0.000   0.000   0.000   0.008   0.000  -0.001   0.004
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.010  -0.000   0.015   0.003   0.002  -0.016  -0.003  -0.002   0.000   0.000   0.000   0.009   0.000  -0.001   0.004
 -0.000   0.002  -0.000   0.003   0.000  -0.000  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
  0.000   0.002  -0.000   0.002  -0.000  -0.001  -0.002  -0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.000  -0.011   0.000  -0.016  -0.003  -0.002   0.017   0.003   0.003  -0.000  -0.000  -0.000  -0.010  -0.000   0.001  -0.004
  0.000  -0.002   0.000  -0.003  -0.000  -0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.002
 -0.000  -0.002   0.000  -0.002   0.000   0.000   0.003   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   0.008  -0.000   0.009   0.001   0.001  -0.010  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.001   0.002
 -0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.004  -0.000   0.004   0.001   0.000  -0.004  -0.002  -0.000   0.000   0.000   0.000   0.002   0.000  -0.000   0.001
  0.000   0.003  -0.000   0.003   0.001   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000   0.001   0.001  -0.001   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  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0042: real time      0.0042
    FORNL :  cpu time      0.2525: real time      0.2530
    STRESS:  cpu time      2.5974: real time      2.6040
    FORCOR:  cpu time      0.4726: real time      0.4740
    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  1005.70338  1005.70338  1005.70338
  Ewald    1456.24619 -1470.99682 -5856.12520  -973.23102   650.76125 -1813.43229
  Hartree 24250.72904 21604.45339 17951.08121  -980.28513   527.66553 -1843.55405
  E(xc)   -4578.89799 -4578.90689 -4577.58604    -0.12899     0.16595    -0.32158
  Local  -41110.65395-35519.42703-27501.69963  1959.52714 -1171.94799  3660.40956
  n-local   451.84952   437.45086   420.69933     2.90855    -2.31607     2.17258
  augment  3757.06106  3750.08000  3759.26944    -1.89558    -1.73827    -1.31217
  Kinetic 14768.14884 14771.71903 14798.52277    -7.04958    -2.48104    -4.03528
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.18610     0.07593    -0.13473    -0.15462     0.10937    -0.07324
  in kB       0.13100     0.05345    -0.09484    -0.10884     0.07699    -0.05155
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2276.06
      direct lattice vectors                 reciprocal lattice vectors
    13.952594919  0.119140774  0.150795878     0.071321333  0.041821935 -0.000665588
    -6.869749170 11.713761690 -0.101400909    -0.000728493  0.084944958  0.000291531
     0.156435167 -0.046221112 13.858579263    -0.000781381  0.000166462  0.072166844

  length of vectors
    13.953918406 13.579983385 13.859539225     0.082681617  0.084948582  0.072171266


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.456E+03 0.110E+03 -.964E+03   0.457E+03 -.996E+02 0.963E+03   -.146E+01 -.105E+02 0.673E+00
   0.244E+03 -.491E+02 0.286E+03   -.241E+03 0.538E+02 -.279E+03   -.216E+01 -.470E+01 -.643E+01
   -.153E+02 -.284E+03 -.244E+03   0.163E+02 0.293E+03 0.252E+03   -.107E+01 -.891E+01 -.740E+01
   -.980E+02 -.207E+03 0.192E+03   0.101E+03 0.212E+03 -.191E+03   -.307E+01 -.457E+01 -.109E+01
   0.882E+03 0.606E+03 0.584E+02   -.888E+03 -.613E+03 -.648E+02   0.651E+01 0.742E+01 0.645E+01
   -.535E+02 -.263E+03 -.289E+03   0.510E+02 0.263E+03 0.290E+03   0.249E+01 -.110E+00 -.879E+00
   0.353E+03 0.890E+02 -.211E+03   -.343E+03 -.968E+02 0.208E+03   -.963E+01 0.782E+01 0.268E+01
   -.162E+02 0.303E+03 0.322E+03   0.714E+01 -.296E+03 -.314E+03   0.911E+01 -.655E+01 -.787E+01
   -.225E+02 0.358E+03 0.246E+03   0.231E+02 -.357E+03 -.244E+03   -.581E+00 -.646E+00 -.227E+01
   -.199E+03 -.150E+03 0.140E+03   0.198E+03 0.142E+03 -.142E+03   0.400E+00 0.785E+01 0.140E+01
   0.441E+02 0.274E+03 0.231E+03   -.341E+02 -.278E+03 -.226E+03   -.994E+01 0.370E+01 -.428E+01
   -.267E+03 0.431E+02 -.284E+03   0.266E+03 -.477E+02 0.276E+03   0.169E+01 0.453E+01 0.706E+01
   0.184E+01 -.271E+03 -.147E+03   -.580E+01 0.269E+03 0.151E+03   0.393E+01 0.264E+01 -.346E+01
   -.433E+02 0.266E+03 0.237E+03   0.379E+02 -.262E+03 -.235E+03   0.545E+01 -.430E+01 -.161E+01
   -.225E+03 -.239E+03 0.200E+03   0.222E+03 0.235E+03 -.203E+03   0.225E+01 0.450E+01 0.313E+01
   -.353E+02 0.264E+03 0.369E+03   0.388E+02 -.268E+03 -.369E+03   -.354E+01 0.450E+01 0.128E+00
   -.181E+03 0.272E+02 -.225E+03   0.180E+03 -.288E+02 0.229E+03   0.975E+00 0.164E+01 -.455E+01
   -.339E+03 0.119E+03 -.230E+03   0.340E+03 -.122E+03 0.222E+03   -.154E+01 0.269E+01 0.805E+01
   0.232E+03 -.187E+02 0.212E+03   -.233E+03 0.207E+02 -.203E+03   0.917E+00 -.196E+01 -.913E+01
   0.254E+03 -.101E+03 0.953E+02   -.252E+03 0.106E+03 -.102E+03   -.168E+01 -.432E+01 0.696E+01
   -.287E+02 -.289E+03 -.236E+03   0.175E+02 0.288E+03 0.237E+03   0.112E+02 0.841E+00 -.107E+01
   0.157E+03 0.194E+03 -.178E+03   -.160E+03 -.186E+03 0.180E+03   0.323E+01 -.763E+01 -.259E+01
   -.315E+02 -.270E+03 -.233E+03   0.347E+02 0.272E+03 0.227E+03   -.321E+01 -.214E+01 0.547E+01
   0.116E+03 0.231E+02 -.730E+02   -.116E+03 -.179E+02 0.724E+02   0.423E+00 -.549E+01 0.734E+00
   0.513E+02 0.150E+03 -.318E+02   -.484E+02 -.155E+03 0.291E+02   -.309E+01 0.578E+01 0.291E+01
   -.664E+02 -.188E+03 -.563E+02   0.696E+02 0.184E+03 0.567E+02   -.333E+01 0.468E+01 -.487E+00
   0.643E+02 -.736E+02 0.110E+03   -.652E+02 0.738E+02 -.108E+03   0.912E+00 -.275E+00 -.199E+01
   0.721E+02 -.115E+03 0.135E+03   -.715E+02 0.116E+03 -.141E+03   -.624E+00 -.116E+01 0.563E+01
   -.628E+02 0.595E+02 -.118E+03   0.646E+02 -.578E+02 0.123E+03   -.182E+01 -.181E+01 -.592E+01
   -.112E+03 0.925E+02 -.109E+03   0.111E+03 -.914E+02 0.106E+03   0.397E+00 -.116E+01 0.245E+01
   -.666E+02 0.103E+03 -.103E+03   0.666E+02 -.104E+03 0.101E+03   0.684E-01 0.108E+01 0.203E+01
   0.955E+02 0.727E+02 0.803E+02   -.100E+03 -.726E+02 -.770E+02   0.523E+01 -.303E-01 -.350E+01
   -.108E+03 -.469E+02 0.903E+02   0.104E+03 0.507E+02 -.884E+02   0.336E+01 -.401E+01 -.208E+01
   -.121E+03 -.380E+02 0.820E+02   0.126E+03 0.358E+02 -.811E+02   -.534E+01 0.227E+01 -.870E+00
   -.113E+03 -.535E+02 0.948E+02   0.114E+03 0.548E+02 -.953E+02   -.660E+00 -.132E+01 0.436E+00
   0.750E+02 -.688E+02 0.111E+03   -.746E+02 0.629E+02 -.116E+03   -.369E+00 0.610E+01 0.483E+01
   0.963E+02 0.694E+02 -.540E+02   -.950E+02 -.701E+02 0.584E+02   -.137E+01 0.698E+00 -.457E+01
   -.966E+02 0.216E+03 -.164E+03   0.132E+03 -.218E+03 0.168E+03   -.351E+02 0.279E+01 -.395E+01
   -.187E+03 0.222E+03 -.845E+02   0.202E+03 -.238E+03 0.787E+02   -.155E+02 0.163E+02 0.572E+01
   0.799E+02 -.157E+03 -.296E+03   -.619E+02 0.167E+03 0.321E+03   -.180E+02 -.982E+01 -.248E+02
   -.124E+03 -.149E+03 0.338E+03   0.149E+03 0.145E+03 -.359E+03   -.250E+02 0.384E+01 0.214E+02
   0.188E+03 0.486E+02 0.324E+03   -.183E+03 -.389E+02 -.352E+03   -.468E+01 -.978E+01 0.279E+02
   -.553E+02 -.415E+02 -.278E+03   0.785E+02 0.562E+02 0.302E+03   -.232E+02 -.147E+02 -.246E+02
   -.964E+02 -.110E+03 0.274E+03   0.126E+03 0.923E+02 -.286E+03   -.301E+02 0.182E+02 0.119E+02
   -.882E+02 -.230E+03 -.231E+03   0.101E+03 0.248E+03 0.237E+03   -.124E+02 -.179E+02 -.563E+01
   0.186E+03 -.201E+03 0.119E+03   -.203E+03 0.218E+03 -.117E+03   0.177E+02 -.163E+02 -.220E+01
   0.170E+03 -.220E+03 0.153E+03   -.185E+03 0.240E+03 -.152E+03   0.149E+02 -.202E+02 -.122E+01
   -.174E+03 -.226E+03 -.401E+03   0.171E+03 0.213E+03 0.436E+03   0.202E+01 0.131E+02 -.351E+02
   -.788E+02 -.157E+03 0.356E+03   0.997E+02 0.145E+03 -.378E+03   -.209E+02 0.127E+02 0.220E+02
   0.895E+02 0.106E+03 -.330E+03   -.111E+03 -.912E+02 0.353E+03   0.213E+02 -.148E+02 -.232E+02
   -.637E+02 0.151E+03 0.259E+03   0.383E+02 -.164E+03 -.276E+03   0.255E+02 0.129E+02 0.166E+02
   0.407E+02 0.131E+03 -.355E+03   -.608E+02 -.122E+03 0.381E+03   0.202E+02 -.863E+01 -.260E+02
   -.166E+03 0.159E+03 0.314E+03   0.161E+03 -.173E+03 -.337E+03   0.506E+01 0.137E+02 0.234E+02
   0.997E+02 0.138E+03 -.315E+03   -.118E+03 -.128E+03 0.339E+03   0.181E+02 -.107E+02 -.236E+02
   -.507E+02 0.147E+03 0.320E+03   0.306E+02 -.161E+03 -.345E+03   0.201E+02 0.132E+02 0.245E+02
   -.996E+01 -.253E+03 -.277E+02   -.779E+00 0.263E+03 0.328E+02   0.107E+02 -.934E+01 -.518E+01
   -.863E+02 -.165E+03 -.171E+03   0.841E+02 0.169E+03 0.183E+03   0.229E+01 -.449E+01 -.117E+02
   0.400E+03 -.726E+02 0.184E+03   -.430E+03 0.604E+02 -.191E+03   0.301E+02 0.122E+02 0.717E+01
   -.112E+03 0.366E+03 -.212E+02   0.135E+03 -.383E+03 0.340E+02   -.232E+02 0.171E+02 -.129E+02
   -.336E+03 -.390E+03 0.556E+02   0.345E+03 0.424E+03 -.541E+02   -.843E+01 -.340E+02 -.163E+01
   0.307E+03 0.162E+03 0.173E+03   -.331E+03 -.194E+03 -.176E+03   0.243E+02 0.314E+02 0.240E+01
   -.179E+03 0.234E+03 0.108E+03   0.216E+03 -.240E+03 -.112E+03   -.377E+02 0.564E+01 0.383E+01
   0.424E+03 -.213E+02 -.193E+03   -.445E+03 0.203E+02 0.207E+03   0.204E+02 0.102E+01 -.143E+02
   -.599E+02 0.421E+03 -.762E+02   0.804E+02 -.440E+03 0.976E+02   -.205E+02 0.191E+02 -.214E+02
   0.245E+01 -.358E+03 0.123E+03   -.208E+02 0.374E+03 -.146E+03   0.183E+02 -.161E+02 0.239E+02
   -.363E+03 0.683E+02 -.289E+02   0.389E+03 -.535E+02 0.167E+02   -.265E+02 -.148E+02 0.122E+02
   0.138E+03 -.397E+03 0.395E+02   -.168E+03 0.413E+03 -.509E+02   0.303E+02 -.169E+02 0.115E+02
   0.722E+02 -.333E+03 0.785E+02   -.985E+02 0.347E+03 -.987E+02   0.264E+02 -.138E+02 0.202E+02
   -.299E+03 -.104E+03 -.214E+03   0.316E+03 0.136E+03 0.224E+03   -.173E+02 -.319E+02 -.967E+01
   -.386E+03 0.342E+02 -.333E+02   0.413E+03 -.152E+02 0.226E+02   -.270E+02 -.191E+02 0.107E+02
   0.307E+03 0.101E+03 -.142E+03   -.295E+03 -.115E+03 0.150E+03   -.123E+02 0.135E+02 -.826E+01
   0.558E+02 0.209E+03 0.110E+03   -.543E+02 -.214E+03 -.119E+03   -.145E+01 0.475E+01 0.839E+01
   0.269E+02 0.171E+03 0.150E+03   -.458E+02 -.160E+03 -.148E+03   0.188E+02 -.109E+02 -.195E+01
   -.795E+02 -.237E+03 -.416E+03   0.890E+02 0.245E+03 0.439E+03   -.952E+01 -.840E+01 -.224E+02
   -.844E+02 -.281E+03 -.406E+03   0.869E+02 0.294E+03 0.425E+03   -.250E+01 -.125E+02 -.195E+02
   0.169E+03 0.138E+03 -.318E+03   -.195E+03 -.120E+03 0.341E+03   0.264E+02 -.175E+02 -.227E+02
   0.233E+02 0.125E+03 0.328E+03   -.473E+02 -.129E+03 -.353E+03   0.241E+02 0.399E+01 0.252E+02
   0.153E+02 -.204E+03 0.393E+03   -.122E+02 0.200E+03 -.424E+03   -.308E+01 0.452E+01 0.310E+02
   0.145E+03 0.392E+03 -.244E+03   -.151E+03 -.391E+03 0.270E+03   0.629E+01 -.113E+01 -.257E+02
   0.605E+02 0.323E+03 0.365E+03   -.641E+02 -.336E+03 -.383E+03   0.365E+01 0.138E+02 0.178E+02
   0.279E+03 0.445E+01 -.289E+03   -.287E+03 -.284E+02 0.314E+03   0.791E+01 0.240E+02 -.253E+02
   -.128E+03 -.110E+03 0.333E+03   0.148E+03 0.880E+02 -.356E+03   -.200E+02 0.226E+02 0.235E+02
   -.195E+03 -.173E+03 0.372E+03   0.218E+03 0.165E+03 -.402E+03   -.230E+02 0.769E+01 0.299E+02
   -.106E+02 -.416E+03 -.244E+03   0.346E+02 0.444E+03 0.257E+03   -.241E+02 -.278E+02 -.132E+02
   0.699E+02 0.294E+03 0.482E+03   -.754E+02 -.308E+03 -.506E+03   0.547E+01 0.141E+02 0.244E+02
   0.210E+03 -.981E+01 0.269E+03   -.208E+03 0.343E+02 -.281E+03   -.210E+01 -.246E+02 0.113E+02
   -.162E+03 0.268E+02 -.374E+03   0.161E+03 -.490E+02 0.399E+03   0.115E+01 0.222E+02 -.251E+02
   0.203E+03 -.689E+02 0.277E+03   -.197E+03 0.970E+02 -.287E+03   -.581E+01 -.282E+02 0.982E+01
   0.217E+03 0.801E+02 0.326E+03   -.217E+03 -.677E+02 -.344E+03   -.263E+00 -.124E+02 0.182E+02
   -.178E+03 0.369E+02 -.296E+03   0.169E+03 -.619E+02 0.309E+03   0.840E+01 0.251E+02 -.136E+02
   -.247E+03 0.531E+02 -.284E+03   0.243E+03 -.758E+02 0.297E+03   0.337E+01 0.228E+02 -.134E+02
   0.144E+03 -.377E+03 -.158E+02   -.148E+03 0.397E+03 0.201E+02   0.472E+01 -.201E+02 -.433E+01
   0.146E+03 -.455E+03 0.179E+02   -.151E+03 0.480E+03 -.208E+02   0.514E+01 -.256E+02 0.286E+01
   0.739E+02 0.205E+03 -.470E+02   -.695E+02 -.214E+03 0.246E+02   -.435E+01 0.833E+01 0.224E+02
   -.885E+02 -.101E+02 -.213E+03   0.817E+02 0.631E+01 0.208E+03   0.686E+01 0.380E+01 0.496E+01
   0.455E+02 0.159E+03 0.537E+01   -.474E+02 -.150E+03 -.330E+02   0.192E+01 -.964E+01 0.275E+02
   0.345E+03 0.315E+03 0.799E+02   -.362E+03 -.328E+03 -.901E+02   0.178E+02 0.121E+02 0.103E+02
   -.311E+03 -.867E+02 -.313E+02   0.329E+03 0.102E+03 0.744E+01   -.178E+02 -.149E+02 0.239E+02
   -.343E+03 -.618E+02 -.386E+02   0.359E+03 0.727E+02 0.143E+02   -.160E+02 -.109E+02 0.244E+02
   0.946E+02 -.140E+03 -.534E+01   -.105E+03 0.131E+03 -.175E+02   0.106E+02 0.906E+01 0.229E+02
   0.311E+03 0.981E+02 0.246E+02   -.330E+03 -.114E+03 -.157E+00   0.194E+02 0.154E+02 -.245E+02
   -.344E+02 0.181E+03 0.148E+02   0.387E+02 -.187E+03 0.113E+02   -.430E+01 0.566E+01 -.262E+02
   0.174E+03 -.171E+03 0.193E+03   -.170E+03 0.186E+03 -.182E+03   -.428E+01 -.150E+02 -.114E+02
   0.310E+03 0.110E+01 0.369E+02   -.340E+03 -.319E+01 -.384E+02   0.300E+02 0.208E+01 0.146E+01
   -.252E+03 0.472E+03 -.879E+02   0.263E+03 -.496E+03 0.965E+02   -.106E+02 0.244E+02 -.863E+01
   -.156E+03 0.456E+03 -.379E+02   0.160E+03 -.479E+03 0.442E+02   -.437E+01 0.235E+02 -.636E+01
   -.202E+03 -.193E+03 0.704E+02   0.216E+03 0.196E+03 -.463E+02   -.145E+02 -.304E+01 -.241E+02
   -.153E+03 -.229E+03 0.634E+02   0.155E+03 0.241E+03 -.399E+02   -.194E+01 -.115E+02 -.235E+02
   -.535E+02 -.779E+02 0.818E+02   0.496E+02 0.642E+02 -.623E+02   0.382E+01 0.137E+02 -.195E+02
 -----------------------------------------------------------------------------------------------
   0.104E+02 0.499E+02 0.119E+02   0.117E-11 -.217E-11 0.497E-13   -.103E+02 -.497E+02 -.121E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.34053      3.91402      7.28569         0.064277      0.039154     -0.073257
     -1.21462      2.60905     12.20301         0.011347     -0.000823     -0.010688
     -1.54225      2.69845      1.43869        -0.007110     -0.015555      0.007262
      3.27586      7.78118      7.66615         0.029148      0.040512      0.004770
      3.19861      2.86706      5.85289         0.053637     -0.015873      0.057366
     -1.21942     10.48663     10.67858        -0.010105      0.018461     -0.018372
      5.26872      9.18221      1.59426         0.017759      0.018099      0.000958
      8.43723      1.46983      3.03415        -0.004415      0.000861     -0.012378
      8.75567      8.96808     12.56890        -0.026674     -0.001822     -0.016396
     -3.72863     11.48692     12.47148         0.017785      0.008939      0.009015
      5.68674      8.92463     12.37546        -0.008513     -0.022598     -0.009834
      8.43012      9.20724      1.64266         0.011588      0.006245      0.002120
      1.51166      2.68741      1.62467        -0.038327     -0.051960      0.015351
     -1.29157      5.16620      7.48189        -0.004995      0.027333      0.008116
      9.91075      4.15497      3.19097         0.001247      0.006454     -0.007103
      5.49632      1.32584      2.83246        -0.025808      0.006982      0.005740
      1.78193      5.17887     10.80081        -0.007003      0.006993      0.015000
      8.68566      1.23713      6.08481        -0.015031     -0.008032      0.012202
     -1.30362     10.51195      7.71684        -0.005583     -0.003431     -0.025174
      5.43985      6.72800      3.39430         0.026149      0.022975      0.004120
      1.83623     10.52717     10.79140        -0.006018     -0.018952      0.000887
     -2.72512      7.83807     10.54923         0.017494     -0.010716     -0.009287
      8.73533      6.62017      6.35033         0.000505      0.012991      0.002656
     -1.27873      5.14523     10.70164        -0.001482     -0.010867      0.020044
      5.64159      1.21829      6.06476        -0.030681     -0.017086      0.072387
      5.82063      6.81377      6.64523        -0.018783      0.024009     -0.002716
     -2.80194      7.75069      7.46491        -0.003238      0.023303     -0.013987
      3.86657      3.98301      2.99419        -0.012217      0.051668     -0.021838
      3.28994      7.81960     10.83592         0.029738     -0.009551     -0.017602
     10.22487      4.01142      6.32626         0.001818     -0.010411      0.013161
      3.03795      0.06252      1.78259        -0.009360     -0.037323      0.005969
      1.80959      5.12174      7.54951         0.007473     -0.007838     -0.011758
      1.81599     10.36533      7.59945        -0.020567     -0.021743     -0.042830
      1.82387      2.51016     12.25026        -0.006131     -0.018204     -0.011682
      8.43644      6.65543      3.19429        -0.019042      0.007271     -0.008567
      4.30355     11.75996     12.17250         0.007556     -0.003955      0.008427
     10.89364      0.24027      1.44723         0.004280     -0.027071     -0.005313
     12.12975      1.13490      1.54830        -0.000857      0.007767      0.005564
     -1.35328      8.87975     10.41203        -0.013985     -0.019732     -0.005918
      0.12464      5.34784     11.27872         0.009116     -0.005387      0.021485
     -1.71798      6.75881      6.98213         0.004822     -0.035491     -0.023580
      2.53011      6.42427      7.06962         0.004901     -0.007952     -0.018070
      6.99454      1.57735      6.65285         0.067234      0.003947      0.010426
      5.28178     10.65518     11.96768        -0.010149     -0.007862      0.002219
      6.76302      9.69041      1.76001        -0.000389      0.019823      0.002565
     -5.10024     10.47507     12.53716        -0.003270     -0.025525     -0.001502
      8.59515      3.04718      3.15616        -0.001917     -0.007286     -0.006050
      5.60467      5.64075      7.57281        -0.080048      0.007633      0.054672
      4.79263      2.91050      2.45911        -0.028282      0.048163     -0.017566
      2.42148      8.95238     11.32756        -0.019893      0.024471      0.011122
      0.36217     10.13723      7.27838         0.011571     -0.010429      0.002798
      9.26781      5.04623      6.95531         0.006126     -0.005902      0.015712
      0.32093      2.30836     11.77848        -0.002150     -0.020958     -0.014901
      2.12684      1.20641      2.28554        -0.023611      0.036957      0.036766
      7.00345      6.39046      2.70371         0.015072     -0.011910     -0.010040
     11.22408      3.52436      2.30437        -0.017427      0.003574     -0.002002
     -2.31382     10.99996     11.70398        -0.000542     -0.007551      0.015576
     -1.81435      3.76721     11.23556         0.002710     -0.012457      0.005457
     11.58751      4.06077      7.04701        -0.017259     -0.006345      0.004648
      4.80034      7.91314      7.15963         0.001245      0.034251     -0.030159
     -1.77734     11.60991      6.39784         0.020302      0.002960     -0.017408
      4.73884      8.00816     11.16769         0.004469     -0.005393      0.009787
      4.78629      8.16355      2.73496         0.024203      0.008726      0.028193
      4.33014      0.07753      2.61163         0.035009      0.032251      0.013110
     -4.00174      7.66624      6.52894        -0.036527     -0.007860     -0.017274
      2.36530      3.72206     11.50131        -0.012602     -0.009625      0.010812
      2.50307      3.95508      2.33983         0.034593      0.012922      0.026674
      3.04692     11.70161     11.35475        -0.006251     -0.010555     -0.003022
      8.81643      8.10469      2.98175        -0.001437     -0.010296      0.005934
      2.39884     11.56210      6.88273        -0.001695      0.015154     -0.009770
      2.62174      3.92511      6.97472        -0.004945      0.052123      0.032837
     -4.08746      8.30326     11.40108        -0.004882     -0.006470      0.001011
      9.68233      0.87867      2.05550        -0.042041      0.003596      0.030559
     -0.11638      2.90313      2.07547        -0.030073     -0.010835      0.035179
      0.26046     10.83952     11.24443         0.018892     -0.005955      0.007411
     -2.21109      6.22003     11.14734        -0.003174      0.005828      0.012566
      0.42158      5.03506      6.97784         0.030066      0.019458     -0.008770
      2.54165      9.07531      7.05106         0.006174     -0.005616     -0.008436
      4.58145      2.31082      6.68737         0.038256      0.031682     -0.014577
      7.28469      8.58643     12.01745         0.048183     -0.004454     -0.008386
      4.28749     10.58529      1.90513         0.001448     -0.005450      0.017622
      2.59025      1.30394     11.82725        -0.003220     -0.000924     -0.009086
      9.41802      5.69715      2.52460         0.013099     -0.013451     -0.011751
      7.21757      7.36629      6.85729         0.018918     -0.031078      0.018017
      7.08552      1.04705      2.29533        -0.019274      0.029135     -0.015414
     -2.26165      9.15287      7.33399        -0.001988     -0.006533      0.002538
      2.76251      6.48845     11.33969        -0.020714     -0.035925      0.005695
      4.44650      5.35973      2.92536        -0.057892     -0.067474     -0.029547
     11.85169      1.40633     11.99843        -0.022756     -0.038071      0.009205
     -4.51614     10.45810      1.90053         0.011625      0.012202      0.004604
      9.64173      2.61298      6.53121         0.008507      0.029398      0.012539
     -1.37777      3.03647     13.71095         0.022154     -0.003731      0.007257
     -1.39797     11.23852      9.23410         0.002014      0.005425      0.032441
     -1.17492      4.97883      9.19713         0.010875      0.010727     -0.010692
      3.15027      7.73053      9.26108         0.011262      0.004934     -0.017578
      5.55125      1.46961      4.59804         0.014844      0.041697     -0.143963
      4.86584      8.77348      0.09766         0.014607     -0.006140      0.017398
      3.41126      0.35689      0.33952        -0.015808      0.024254     -0.015662
     10.47357      4.31428      4.86000        -0.005143      0.003124      0.014135
      5.47164      6.59051      5.17846         0.013642     -0.031665     -0.006286
     -3.20808      7.39509      8.88233        -0.004323     -0.021974      0.025756
      1.88959      5.03844      9.04715        -0.011113      0.022820     -0.015044
      3.63505      3.71602      4.55964         0.047584      0.062089     -0.108854
     10.66379      0.08526     13.77456        -0.010985     -0.018657      0.007152
      8.82111      8.40435      0.19181        -0.006678     -0.016810      0.010397
      8.64851      0.75733      4.45399        -0.025989      0.001868     -0.014956
      2.13537     10.45810      9.06865         0.006851     -0.009775      0.053732
      1.80373      2.78301     13.73969        -0.027383     -0.036295      0.020543
      8.44845      6.32944      4.69152        -0.004421     -0.021601      0.007381
 -----------------------------------------------------------------------------------
    total drift:                                0.085477      0.145450     -0.288543


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.95435402 eV

  energy  without entropy=    -1003.95435402  energy(sigma->0) =    -1003.95435402
 
 d Force = 0.4920666E-04[ 0.461E-04, 0.523E-04]  d Energy = 0.3379608E-04 0.154E-04
 d Force = 0.9267854E-01[ 0.926E-01, 0.928E-01]  d Ewald  = 0.5241920E-01 0.403E-01


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


    POTLOK:  cpu time      2.2698: real time      2.2778


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


 stress matrix after NEB project (eV)
      0.18610     -0.15595     -0.07324
     -0.15462      0.07593      0.11130
     -0.07177      0.10937     -0.13473
  FORCES: max atom, RMS     0.150613    0.041295
  FORCE total and by dimension    0.431130    0.143963
  Stress total and by dimension    0.376352    0.186098


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


    WAVPRE:  cpu time      0.0174: real time      0.0176
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0031: real time      0.0031

 real space projection operators:
  total allocation   :      44161.00 KBytes
  max/ min on nodes  :       1648.11        974.19

    ORTHCH:  cpu time      0.1717: real time      0.1721
    POTLOK:  cpu time      2.2811: real time      2.2871
    EDDIAG:  cpu time      0.4703: real time      0.4714
     LOOP+:  cpu time     35.2874: real time     35.3834


--------------------------------------- Ionic step       13  -------------------------------------------




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


    TRIAL :  cpu time      2.5209: real time      2.5275
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5280: real time      2.5347

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.1544095E-04  (-0.5824616E-04)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1250734 magnetization       0.0571098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70102054
  Ewald energy   TEWEN  =     -5870.55501070
  -Hartree energ DENC   =    -63806.18622840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22439234
  PAW double counting   =     84668.02706464   -92102.56605314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.87639644
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95436956 eV

  energy without entropy =    -1003.95436956  energy(sigma->0) =    -1003.95436956


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




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


    TRIAL :  cpu time      2.0667: real time      2.0720
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.0693: real time      2.0771

 eigenvalue-minimisations  :  2130
 total energy-change (2. order) :-0.2362794E-05  (-0.2360733E-05)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1250734 magnetization       0.0571098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70102054
  Ewald energy   TEWEN  =     -5870.55501070
  -Hartree energ DENC   =    -63806.18622840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22439234
  PAW double counting   =     84668.02706464   -92102.56605314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.87639880
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95437192 eV

  energy without entropy =    -1003.95437192  energy(sigma->0) =    -1003.95437192


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




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


    TRIAL :  cpu time      1.6704: real time      1.6746
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.6717: real time      1.6762

 eigenvalue-minimisations  :  1430
 total energy-change (2. order) :-0.2282031E-06  (-0.2279012E-06)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1250734 magnetization       0.0571098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70102054
  Ewald energy   TEWEN  =     -5870.55501070
  -Hartree energ DENC   =    -63806.18622840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22439234
  PAW double counting   =     84668.02706464   -92102.56605314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.87639903
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95437215 eV

  energy without entropy =    -1003.95437215  energy(sigma->0) =    -1003.95437215


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




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


    TRIAL :  cpu time      1.5091: real time      1.5132
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5104: real time      1.5145

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.1024164E-06  (-0.1037753E-06)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1250734 magnetization       0.0571098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70102054
  Ewald energy   TEWEN  =     -5870.55501070
  -Hartree energ DENC   =    -63806.18622840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22439234
  PAW double counting   =     84668.02706464   -92102.56605314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.87639913
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95437225 eV

  energy without entropy =    -1003.95437225  energy(sigma->0) =    -1003.95437225


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




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


    TRIAL :  cpu time      1.4532: real time      1.4569
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1316: real time      0.1321
    --------------------------------------------
      LOOP:  cpu time      1.5860: real time      1.5904

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.6862683E-07  (-0.6723754E-07)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1253651 magnetization       0.0571108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70102054
  Ewald energy   TEWEN  =     -5870.55501070
  -Hartree energ DENC   =    -63806.18622840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22439234
  PAW double counting   =     84668.02706464   -92102.56605314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.87639920
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95437232 eV

  energy without entropy =    -1003.95437232  energy(sigma->0) =    -1003.95437232


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4535: real time      0.4545
    SETDIJ:  cpu time      1.7961: real time      1.8007
    TRIAL :  cpu time      1.8457: real time      1.8508
    CORREC:  cpu time      3.1840: real time      3.1924
    EDDIAG:  cpu time      0.4823: real time      0.4834
    CHARGE:  cpu time      0.1322: real time      0.1325
    --------------------------------------------
      LOOP:  cpu time      7.8948: real time      7.9158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8934760E-05  (-0.4195638E-06)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1251921 magnetization       0.0571109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.70102054
  Ewald energy   TEWEN  =     -5870.55501070
  -Hartree energ DENC   =    -63806.27476037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22581730
  PAW double counting   =     84668.12649806   -92102.69116952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.76360031
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95436339 eV

  energy without entropy =    -1003.95436339  energy(sigma->0) =    -1003.95436339


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


  average scaling for gradient   0.9307


 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 -88.1806       2 -54.1669       3 -52.7466       4 -54.7543       5 -54.9565
       6 -50.7949       7 -51.9223       8 -52.2011       9 -50.2325      10-103.8953
      11-104.6954      12-103.9436      13-105.4149      14-106.1249      15-104.6899
      16-105.4556      17-106.3233      18-105.7565      19-105.0477      20-105.3922
      21-105.4015      22-104.1985      23-105.4690      24 -85.2849      25 -85.7808
      26 -85.1792      27 -84.4021      28 -85.4436      29 -85.4432      30 -84.8203
      31 -84.0832      32 -86.6292      33 -85.3751      34 -85.1679      35 -84.0445
      36 -86.0404      37 -86.1517      38-126.3472      39-122.9500      40-125.6079
      41-124.9522      42-127.2645      43-125.9464      44-125.5837      45-123.2438
      46-122.4537      47-123.6616      48-125.1919      49-125.4650      50-125.4296
      51-125.3637      52-125.0211      53-126.3153      54-124.6123      55-124.4553
      56-124.0317      57-122.6987      58-126.2888      59-125.1843      60-126.4337
      61-125.6119      62-125.2117      63-123.6689      64-124.5284      65-124.7374
      66-125.4403      67-125.3690      68-125.7596      69-124.1083      70-125.4268
      71-127.4338      72-122.4944      73-126.2518      74-124.1914      75-123.1496
      76-124.9512      77-126.3058      78-126.5272      79-127.6256      80-122.5830
      81-125.9843      82-124.7985      83-124.2840      84-125.2379      85-123.8487
      86-124.7895      87-125.6728      88-125.3523      89-126.8653      90-124.2581
      91-125.2059      92-125.6135      93-123.0761      94-125.5960      95-126.7693
      96-125.8324      97-123.5627      98-124.2368      99-124.8120     100-125.4024
     101-124.4554     102-126.4930     103-126.8727     104-127.2559     105-122.2238
     106-123.9703     107-125.5012     108-125.4098     109-124.5988
 
 
 
 E-fermi :  -0.7516     XC(G=0):  -6.7265     alpha+bet : -6.1787

 Fermi energy:        -0.7516273102

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9045      1.00000
      2    -140.7073      1.00000
      3    -140.1146      1.00000
      4    -138.6796      1.00000
      5    -138.1337      1.00000
      6    -137.8600      1.00000
      7    -136.7303      1.00000
      8    -136.1624      1.00000
      9    -115.5325      1.00000
     10    -107.1470      1.00000
     11    -106.9498      1.00000
     12    -106.5815      1.00000
     13    -106.2945      1.00000
     14    -106.2750      1.00000
     15    -106.2384      1.00000
     16    -106.2223      1.00000
     17    -106.2171      1.00000
     18    -105.8693      1.00000
     19    -105.5184      1.00000
     20    -105.5138      1.00000
     21    -105.0205      1.00000
     22    -104.7660      1.00000
     23    -104.7150      1.00000
     24     -95.1667      1.00000
     25     -95.1371      1.00000
     26     -95.1158      1.00000
     27     -94.9513      1.00000
     28     -94.9226      1.00000
     29     -94.9095      1.00000
     30     -94.3501      1.00000
     31     -94.3349      1.00000
     32     -94.3096      1.00000
     33     -92.9532      1.00000
     34     -92.8908      1.00000
     35     -92.8349      1.00000
     36     -92.4211      1.00000
     37     -92.3178      1.00000
     38     -92.3078      1.00000
     39     -92.1550      1.00000
     40     -92.0387      1.00000
     41     -92.0336      1.00000
     42     -90.9529      1.00000
     43     -90.9459      1.00000
     44     -90.9359      1.00000
     45     -90.3879      1.00000
     46     -90.3772      1.00000
     47     -90.3693      1.00000
     48     -71.5716      1.00000
     49     -71.3783      1.00000
     50     -71.3610      1.00000
     51     -66.9037      1.00000
     52     -66.8714      1.00000
     53     -66.8528      1.00000
     54     -66.7118      1.00000
     55     -66.6698      1.00000
     56     -66.6509      1.00000
     57     -66.3408      1.00000
     58     -66.3109      1.00000
     59     -66.2777      1.00000
     60     -66.0600      1.00000
     61     -66.0518      1.00000
     62     -66.0113      1.00000
     63     -66.0048      1.00000
     64     -66.0011      1.00000
     65     -65.9922      1.00000
     66     -65.9815      1.00000
     67     -65.9814      1.00000
     68     -65.9772      1.00000
     69     -65.9731      1.00000
     70     -65.9517      1.00000
     71     -65.9459      1.00000
     72     -65.9364      1.00000
     73     -65.9035      1.00000
     74     -65.8925      1.00000
     75     -65.6363      1.00000
     76     -65.6120      1.00000
     77     -65.5443      1.00000
     78     -65.3016      1.00000
     79     -65.2610      1.00000
     80     -65.2533      1.00000
     81     -65.2368      1.00000
     82     -65.2281      1.00000
     83     -65.1835      1.00000
     84     -64.7948      1.00000
     85     -64.7559      1.00000
     86     -64.6963      1.00000
     87     -64.5284      1.00000
     88     -64.4991      1.00000
     89     -64.4885      1.00000
     90     -64.4563      1.00000
     91     -64.4508      1.00000
     92     -64.3926      1.00000
     93     -25.9281      1.00000
     94     -25.9174      1.00000
     95     -25.4299      1.00000
     96     -25.0767      1.00000
     97     -24.9491      1.00000
     98     -24.8252      1.00000
     99     -24.7659      1.00000
    100     -24.7588      1.00000
    101     -24.6411      1.00000
    102     -24.5195      1.00000
    103     -24.0666      1.00000
    104     -24.0195      1.00000
    105     -23.8043      1.00000
    106     -23.6886      1.00000
    107     -23.6147      1.00000
    108     -23.4810      1.00000
    109     -23.4553      1.00000
    110     -23.3998      1.00000
    111     -23.1912      1.00000
    112     -23.1092      1.00000
    113     -23.0692      1.00000
    114     -23.0501      1.00000
    115     -22.9676      1.00000
    116     -22.9533      1.00000
    117     -22.7948      1.00000
    118     -22.7843      1.00000
    119     -22.6223      1.00000
    120     -22.5701      1.00000
    121     -22.5178      1.00000
    122     -22.4912      1.00000
    123     -22.4228      1.00000
    124     -22.2988      1.00000
    125     -22.2862      1.00000
    126     -22.1640      1.00000
    127     -22.1158      1.00000
    128     -22.1040      1.00000
    129     -22.0765      1.00000
    130     -22.0445      1.00000
    131     -21.9716      1.00000
    132     -21.9529      1.00000
    133     -21.9004      1.00000
    134     -21.8782      1.00000
    135     -21.7438      1.00000
    136     -21.7168      1.00000
    137     -21.7097      1.00000
    138     -21.6259      1.00000
    139     -21.4899      1.00000
    140     -21.4522      1.00000
    141     -21.3477      1.00000
    142     -21.1564      1.00000
    143     -21.1372      1.00000
    144     -21.0883      1.00000
    145     -21.0355      1.00000
    146     -21.0173      1.00000
    147     -20.9342      1.00000
    148     -20.9094      1.00000
    149     -20.8353      1.00000
    150     -20.8132      1.00000
    151     -20.5328      1.00000
    152     -20.3555      1.00000
    153     -20.3301      1.00000
    154     -20.1186      1.00000
    155     -19.8827      1.00000
    156     -19.8486      1.00000
    157     -19.7521      1.00000
    158     -19.4696      1.00000
    159     -19.2614      1.00000
    160     -19.0862      1.00000
    161     -18.9367      1.00000
    162     -18.6936      1.00000
    163     -18.5736      1.00000
    164     -18.4128      1.00000
    165     -14.4899      1.00000
    166     -14.4351      1.00000
    167     -13.5999      1.00000
    168     -13.2717      1.00000
    169     -12.8410      1.00000
    170     -12.5009      1.00000
    171     -12.3942      1.00000
    172     -12.2734      1.00000
    173     -12.0279      1.00000
    174     -11.9115      1.00000
    175     -11.6024      1.00000
    176     -11.5587      1.00000
    177     -11.4348      1.00000
    178     -11.1896      1.00000
    179     -11.1413      1.00000
    180     -11.0512      1.00000
    181     -10.8072      1.00000
    182     -10.5878      1.00000
    183     -10.5198      1.00000
    184     -10.4673      1.00000
    185     -10.4424      1.00000
    186     -10.2576      1.00000
    187     -10.2349      1.00000
    188     -10.1179      1.00000
    189      -9.9485      1.00000
    190      -9.8593      1.00000
    191      -9.7718      1.00000
    192      -9.7407      1.00000
    193      -9.6687      1.00000
    194      -9.6270      1.00000
    195      -9.5308      1.00000
    196      -9.4683      1.00000
    197      -9.3873      1.00000
    198      -9.3447      1.00000
    199      -9.2313      1.00000
    200      -9.1449      1.00000
    201      -9.0721      1.00000
    202      -8.9623      1.00000
    203      -8.9175      1.00000
    204      -8.8560      1.00000
    205      -8.7816      1.00000
    206      -8.7416      1.00000
    207      -8.7082      1.00000
    208      -8.6659      1.00000
    209      -8.4967      1.00000
    210      -8.4791      1.00000
    211      -8.4134      1.00000
    212      -8.3270      1.00000
    213      -8.3085      1.00000
    214      -8.2741      1.00000
    215      -8.1926      1.00000
    216      -8.0991      1.00000
    217      -8.0462      1.00000
    218      -8.0136      1.00000
    219      -7.9412      1.00000
    220      -7.9017      1.00000
    221      -7.8772      1.00000
    222      -7.8049      1.00000
    223      -7.7083      1.00000
    224      -7.6401      1.00000
    225      -7.6305      1.00000
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    227      -7.4876      1.00000
    228      -7.4516      1.00000
    229      -7.3379      1.00000
    230      -7.2826      1.00000
    231      -7.2594      1.00000
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    234      -7.1353      1.00000
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    236      -7.0194      1.00000
    237      -6.9662      1.00000
    238      -6.9527      1.00000
    239      -6.8422      1.00000
    240      -6.7809      1.00000
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    242      -6.6702      1.00000
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    245      -6.5096      1.00000
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    249      -6.3678      1.00000
    250      -6.3094      1.00000
    251      -6.2961      1.00000
    252      -6.2351      1.00000
    253      -6.2222      1.00000
    254      -6.1869      1.00000
    255      -6.1356      1.00000
    256      -6.1233      1.00000
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    260      -5.9709      1.00000
    261      -5.9371      1.00000
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    263      -5.8634      1.00000
    264      -5.8385      1.00000
    265      -5.7797      1.00000
    266      -5.7444      1.00000
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    268      -5.6822      1.00000
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    271      -5.6213      1.00000
    272      -5.5888      1.00000
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    274      -5.5266      1.00000
    275      -5.5093      1.00000
    276      -5.4879      1.00000
    277      -5.4807      1.00000
    278      -5.4575      1.00000
    279      -5.4090      1.00000
    280      -5.3799      1.00000
    281      -5.3562      1.00000
    282      -5.3355      1.00000
    283      -5.3130      1.00000
    284      -5.2845      1.00000
    285      -5.2657      1.00000
    286      -5.2363      1.00000
    287      -5.2012      1.00000
    288      -5.1791      1.00000
    289      -5.1443      1.00000
    290      -5.1195      1.00000
    291      -5.0931      1.00000
    292      -5.0483      1.00000
    293      -5.0022      1.00000
    294      -4.9754      1.00000
    295      -4.9580      1.00000
    296      -4.9256      1.00000
    297      -4.9126      1.00000
    298      -4.8913      1.00000
    299      -4.8720      1.00000
    300      -4.8427      1.00000
    301      -4.8181      1.00000
    302      -4.7891      1.00000
    303      -4.7554      1.00000
    304      -4.7327      1.00000
    305      -4.6994      1.00000
    306      -4.6489      1.00000
    307      -4.5957      1.00000
    308      -4.5773      1.00000
    309      -4.5645      1.00000
    310      -4.4907      1.00000
    311      -4.4858      1.00000
    312      -4.4360      1.00000
    313      -4.3877      1.00000
    314      -4.3832      1.00000
    315      -4.3492      1.00000
    316      -4.3297      1.00000
    317      -4.2887      1.00000
    318      -4.2759      1.00000
    319      -4.2377      1.00000
    320      -4.2345      1.00000
    321      -4.1912      1.00000
    322      -4.1538      1.00000
    323      -4.1447      1.00000
    324      -4.1419      1.00000
    325      -4.1005      1.00000
    326      -4.0991      1.00000
    327      -4.0925      1.00000
    328      -4.0545      1.00000
    329      -4.0064      1.00000
    330      -3.9791      1.00000
    331      -3.9608      1.00000
    332      -3.8774      1.00000
    333      -3.8496      1.00000
    334      -3.8142      1.00000
    335      -3.7891      1.00000
    336      -3.7642      1.00000
    337      -3.7382      1.00000
    338      -3.7292      1.00000
    339      -3.6782      1.00000
    340      -3.6622      1.00000
    341      -3.6544      1.00000
    342      -3.6169      1.00000
    343      -3.5799      1.00000
    344      -3.5298      1.00000
    345      -3.4902      1.00000
    346      -3.4601      1.00000
    347      -3.4314      1.00000
    348      -3.3726      1.00000
    349      -3.3297      1.00000
    350      -3.3064      1.00000
    351      -3.2623      1.00000
    352      -3.1197      1.00000
    353      -3.0939      1.00000
    354      -3.0893      1.00000
    355      -3.0513      1.00000
    356      -2.9846      1.00000
    357      -2.9501      1.00000
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    359      -2.8985      1.00000
    360      -2.8792      1.00000
    361      -2.8461      1.00000
    362      -2.8249      1.00000
    363      -2.7981      1.00000
    364      -2.7640      1.00000
    365      -2.7210      1.00000
    366      -2.6599      1.00000
    367      -2.6491      1.00000
    368      -2.5852      1.00000
    369      -2.5340      1.00000
    370      -2.4914      1.00000
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    373      -2.2532      1.00000
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    375      -2.0340      1.00000
    376      -1.9354      1.00000
    377      -1.8936      1.00000
    378      -1.8098      1.00000
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    383      -1.4334      1.00000
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    386      -1.0691      1.00000
    387       3.1098      0.00000
    388       3.4704      0.00000
    389       3.9572      0.00000
    390       4.1423      0.00000
    391       4.3354      0.00000
    392       4.4244      0.00000
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    414       6.1935      0.00000
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    417       6.3783      0.00000
    418       6.4622      0.00000
    419       6.5145      0.00000
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    520       9.7726      0.00000
 Fermi energy:        -0.7516273102

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8098      1.00000
      2    -140.7072      1.00000
      3    -140.1146      1.00000
      4    -138.6796      1.00000
      5    -138.1337      1.00000
      6    -137.8600      1.00000
      7    -136.7303      1.00000
      8    -136.1624      1.00000
      9    -115.5288      1.00000
     10    -107.1470      1.00000
     11    -106.9498      1.00000
     12    -106.5814      1.00000
     13    -106.2945      1.00000
     14    -106.2750      1.00000
     15    -106.2383      1.00000
     16    -106.2223      1.00000
     17    -106.2171      1.00000
     18    -105.8693      1.00000
     19    -105.5184      1.00000
     20    -105.5138      1.00000
     21    -105.0205      1.00000
     22    -104.7660      1.00000
     23    -104.7150      1.00000
     24     -95.0322      1.00000
     25     -95.0144      1.00000
     26     -94.9512      1.00000
     27     -94.9471      1.00000
     28     -94.9225      1.00000
     29     -94.9094      1.00000
     30     -94.3501      1.00000
     31     -94.3349      1.00000
     32     -94.3096      1.00000
     33     -92.9532      1.00000
     34     -92.8909      1.00000
     35     -92.8349      1.00000
     36     -92.4211      1.00000
     37     -92.3178      1.00000
     38     -92.3078      1.00000
     39     -92.1550      1.00000
     40     -92.0388      1.00000
     41     -92.0336      1.00000
     42     -90.9529      1.00000
     43     -90.9459      1.00000
     44     -90.9359      1.00000
     45     -90.3879      1.00000
     46     -90.3772      1.00000
     47     -90.3693      1.00000
     48     -71.5674      1.00000
     49     -71.3779      1.00000
     50     -71.3541      1.00000
     51     -66.9037      1.00000
     52     -66.8714      1.00000
     53     -66.8528      1.00000
     54     -66.7118      1.00000
     55     -66.6698      1.00000
     56     -66.6509      1.00000
     57     -66.3406      1.00000
     58     -66.3108      1.00000
     59     -66.2775      1.00000
     60     -66.0600      1.00000
     61     -66.0518      1.00000
     62     -66.0113      1.00000
     63     -66.0048      1.00000
     64     -66.0011      1.00000
     65     -65.9922      1.00000
     66     -65.9815      1.00000
     67     -65.9814      1.00000
     68     -65.9772      1.00000
     69     -65.9731      1.00000
     70     -65.9517      1.00000
     71     -65.9459      1.00000
     72     -65.9364      1.00000
     73     -65.9035      1.00000
     74     -65.8925      1.00000
     75     -65.6363      1.00000
     76     -65.6120      1.00000
     77     -65.5443      1.00000
     78     -65.3016      1.00000
     79     -65.2610      1.00000
     80     -65.2533      1.00000
     81     -65.2368      1.00000
     82     -65.2281      1.00000
     83     -65.1835      1.00000
     84     -64.7948      1.00000
     85     -64.7559      1.00000
     86     -64.6963      1.00000
     87     -64.5284      1.00000
     88     -64.4991      1.00000
     89     -64.4885      1.00000
     90     -64.4563      1.00000
     91     -64.4508      1.00000
     92     -64.3926      1.00000
     93     -25.9178      1.00000
     94     -25.8933      1.00000
     95     -25.3770      1.00000
     96     -25.0726      1.00000
     97     -24.9491      1.00000
     98     -24.7681      1.00000
     99     -24.7656      1.00000
    100     -24.7580      1.00000
    101     -24.6402      1.00000
    102     -24.5194      1.00000
    103     -24.0211      1.00000
    104     -24.0188      1.00000
    105     -23.8040      1.00000
    106     -23.6878      1.00000
    107     -23.5881      1.00000
    108     -23.4786      1.00000
    109     -23.4539      1.00000
    110     -23.3482      1.00000
    111     -23.1911      1.00000
    112     -23.1082      1.00000
    113     -23.0666      1.00000
    114     -23.0498      1.00000
    115     -22.9676      1.00000
    116     -22.8661      1.00000
    117     -22.7946      1.00000
    118     -22.7841      1.00000
    119     -22.6216      1.00000
    120     -22.5658      1.00000
    121     -22.5176      1.00000
    122     -22.4889      1.00000
    123     -22.4228      1.00000
    124     -22.2987      1.00000
    125     -22.2861      1.00000
    126     -22.1638      1.00000
    127     -22.1102      1.00000
    128     -22.1022      1.00000
    129     -22.0768      1.00000
    130     -22.0442      1.00000
    131     -21.9718      1.00000
    132     -21.9529      1.00000
    133     -21.8986      1.00000
    134     -21.8779      1.00000
    135     -21.7428      1.00000
    136     -21.7167      1.00000
    137     -21.7097      1.00000
    138     -21.6257      1.00000
    139     -21.4899      1.00000
    140     -21.4522      1.00000
    141     -21.3477      1.00000
    142     -21.1564      1.00000
    143     -21.1357      1.00000
    144     -21.0881      1.00000
    145     -21.0351      1.00000
    146     -21.0172      1.00000
    147     -20.9341      1.00000
    148     -20.9089      1.00000
    149     -20.8350      1.00000
    150     -20.8131      1.00000
    151     -20.5327      1.00000
    152     -20.3555      1.00000
    153     -20.3300      1.00000
    154     -20.1182      1.00000
    155     -19.8826      1.00000
    156     -19.8486      1.00000
    157     -19.7520      1.00000
    158     -19.4696      1.00000
    159     -19.2614      1.00000
    160     -19.0862      1.00000
    161     -18.9367      1.00000
    162     -18.6936      1.00000
    163     -18.5736      1.00000
    164     -18.4128      1.00000
    165     -14.4665      1.00000
    166     -14.3751      1.00000
    167     -13.5518      1.00000
    168     -13.2716      1.00000
    169     -12.7906      1.00000
    170     -12.4794      1.00000
    171     -12.3614      1.00000
    172     -12.2709      1.00000
    173     -12.0268      1.00000
    174     -11.9088      1.00000
    175     -11.5995      1.00000
    176     -11.5277      1.00000
    177     -11.4325      1.00000
    178     -11.1763      1.00000
    179     -11.1394      1.00000
    180     -11.0493      1.00000
    181     -10.7862      1.00000
    182     -10.5714      1.00000
    183     -10.5149      1.00000
    184     -10.4525      1.00000
    185     -10.4374      1.00000
    186     -10.2491      1.00000
    187     -10.2109      1.00000
    188     -10.0927      1.00000
    189      -9.9445      1.00000
    190      -9.8394      1.00000
    191      -9.7691      1.00000
    192      -9.7269      1.00000
    193      -9.6646      1.00000
    194      -9.6220      1.00000
    195      -9.5208      1.00000
    196      -9.4644      1.00000
    197      -9.3815      1.00000
    198      -9.3287      1.00000
    199      -9.2061      1.00000
    200      -9.1196      1.00000
    201      -9.0664      1.00000
    202      -8.9591      1.00000
    203      -8.9173      1.00000
    204      -8.8549      1.00000
    205      -8.7806      1.00000
    206      -8.7362      1.00000
    207      -8.6977      1.00000
    208      -8.6636      1.00000
    209      -8.4902      1.00000
    210      -8.4551      1.00000
    211      -8.3741      1.00000
    212      -8.3090      1.00000
    213      -8.2905      1.00000
    214      -8.2710      1.00000
    215      -8.1836      1.00000
    216      -8.0794      1.00000
    217      -8.0439      1.00000
    218      -8.0120      1.00000
    219      -7.9387      1.00000
    220      -7.9013      1.00000
    221      -7.8746      1.00000
    222      -7.8006      1.00000
    223      -7.7048      1.00000
    224      -7.6344      1.00000
    225      -7.5835      1.00000
    226      -7.5264      1.00000
    227      -7.4799      1.00000
    228      -7.4281      1.00000
    229      -7.3341      1.00000
    230      -7.2691      1.00000
    231      -7.2458      1.00000
    232      -7.2024      1.00000
    233      -7.1425      1.00000
    234      -7.1180      1.00000
    235      -7.0552      1.00000
    236      -7.0168      1.00000
    237      -6.9571      1.00000
    238      -6.9107      1.00000
    239      -6.8377      1.00000
    240      -6.7453      1.00000
    241      -6.7143      1.00000
    242      -6.6483      1.00000
    243      -6.6019      1.00000
    244      -6.5468      1.00000
    245      -6.5011      1.00000
    246      -6.4676      1.00000
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    248      -6.4110      1.00000
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    250      -6.3079      1.00000
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    253      -6.2169      1.00000
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    255      -6.1344      1.00000
    256      -6.1103      1.00000
    257      -6.0832      1.00000
    258      -6.0753      1.00000
    259      -6.0306      1.00000
    260      -5.9698      1.00000
    261      -5.9337      1.00000
    262      -5.8764      1.00000
    263      -5.8576      1.00000
    264      -5.8365      1.00000
    265      -5.7751      1.00000
    266      -5.7414      1.00000
    267      -5.7088      1.00000
    268      -5.6761      1.00000
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    272      -5.5825      1.00000
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    300      -4.8416      1.00000
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    428       6.8853      0.00000
    429       6.9156      0.00000
    430       6.9469      0.00000
    431       6.9631      0.00000
    432       6.9957      0.00000
    433       7.0486      0.00000
    434       7.0925      0.00000
    435       7.1113      0.00000
    436       7.1327      0.00000
    437       7.1773      0.00000
    438       7.2024      0.00000
    439       7.2507      0.00000
    440       7.2906      0.00000
    441       7.3448      0.00000
    442       7.3735      0.00000
    443       7.3879      0.00000
    444       7.4529      0.00000
    445       7.4985      0.00000
    446       7.5256      0.00000
    447       7.5340      0.00000
    448       7.5513      0.00000
    449       7.5922      0.00000
    450       7.6238      0.00000
    451       7.6499      0.00000
    452       7.6777      0.00000
    453       7.7024      0.00000
    454       7.7263      0.00000
    455       7.7612      0.00000
    456       7.7769      0.00000
    457       7.8036      0.00000
    458       7.8312      0.00000
    459       7.8408      0.00000
    460       7.8648      0.00000
    461       7.9014      0.00000
    462       7.9301      0.00000
    463       7.9576      0.00000
    464       7.9911      0.00000
    465       8.0237      0.00000
    466       8.0457      0.00000
    467       8.1060      0.00000
    468       8.1327      0.00000
    469       8.1458      0.00000
    470       8.1580      0.00000
    471       8.1746      0.00000
    472       8.2257      0.00000
    473       8.2698      0.00000
    474       8.2889      0.00000
    475       8.3204      0.00000
    476       8.3580      0.00000
    477       8.3733      0.00000
    478       8.4007      0.00000
    479       8.4322      0.00000
    480       8.4657      0.00000
    481       8.4697      0.00000
    482       8.4888      0.00000
    483       8.5391      0.00000
    484       8.5452      0.00000
    485       8.5666      0.00000
    486       8.6102      0.00000
    487       8.6988      0.00000
    488       8.7208      0.00000
    489       8.7506      0.00000
    490       8.7754      0.00000
    491       8.7850      0.00000
    492       8.8341      0.00000
    493       8.8747      0.00000
    494       8.9017      0.00000
    495       8.9295      0.00000
    496       8.9495      0.00000
    497       8.9991      0.00000
    498       9.0400      0.00000
    499       9.0683      0.00000
    500       9.0943      0.00000
    501       9.1044      0.00000
    502       9.1690      0.00000
    503       9.2178      0.00000
    504       9.2571      0.00000
    505       9.2610      0.00000
    506       9.3034      0.00000
    507       9.3517      0.00000
    508       9.3665      0.00000
    509       9.4176      0.00000
    510       9.4468      0.00000
    511       9.4654      0.00000
    512       9.5025      0.00000
    513       9.5723      0.00000
    514       9.5949      0.00000
    515       9.6308      0.00000
    516       9.6570      0.00000
    517       9.6886      0.00000
    518       9.7075      0.00000
    519       9.7679      0.00000
    520       9.8110      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.898  16.359 -16.499   0.148  -0.019  -0.022   0.130  -0.017
 16.359   3.731  -6.555  -0.021   0.003   0.002  -0.018   0.004
-16.499  -6.555  15.567   0.029  -0.010  -0.014   0.013  -0.003
  0.148  -0.021   0.029 -74.286  -0.011  -0.009 -64.739  -0.004
 -0.019   0.003  -0.010  -0.011 -74.293  -0.003  -0.004 -64.766
 -0.022   0.002  -0.014  -0.009  -0.003 -74.273  -0.002  -0.001
  0.130  -0.018   0.013 -64.739  -0.004  -0.002 -56.473  -0.000
 -0.017   0.004  -0.003  -0.004 -64.766  -0.001  -0.000 -56.512
 -0.020   0.003  -0.006  -0.002  -0.001 -64.748   0.003   0.000
  0.080  -0.015  -0.002   7.827  -0.049  -0.056   4.346  -0.053
 -0.016   0.002   0.019  -0.049   8.009  -0.015  -0.053   4.548
 -0.012   0.007   0.014  -0.056  -0.015   8.012  -0.062  -0.017
 -0.003   0.027  -0.017  -0.021  -0.004   0.117  -0.018  -0.004
 -0.007   0.023  -0.015  -0.019   0.116  -0.004  -0.016   0.101
 -0.015  -0.026   0.019  -0.070  -0.013   0.008  -0.061  -0.010
 -0.002   0.007  -0.002  -0.004  -0.010  -0.011  -0.004  -0.008
 -0.004  -0.044   0.036  -0.120   0.004  -0.004  -0.104   0.004
  0.060  -0.011  -0.105   0.008  -0.002  -0.087   0.009  -0.001
  0.055  -0.010  -0.090   0.009  -0.087  -0.002   0.010  -0.078
 -0.046   0.011   0.107   0.048   0.014  -0.005   0.043   0.014
  0.018  -0.002  -0.033  -0.002   0.009   0.010  -0.001   0.009
 -0.091   0.020   0.168   0.083   0.001   0.009   0.075   0.000
 -0.104  -0.042   0.045  -0.002   0.006   0.047   0.001   0.006
 -0.091  -0.035   0.037  -0.005   0.048   0.006  -0.002   0.038
  0.095   0.042  -0.048  -0.022  -0.017   0.005  -0.017  -0.016
 -0.030  -0.013   0.013   0.006  -0.012  -0.014   0.006  -0.011
  0.166   0.066  -0.075  -0.039  -0.005  -0.019  -0.031  -0.005
 -0.003   0.001   0.008  -0.037  -0.003   0.011  -0.026  -0.002
 -0.005  -0.001   0.012   0.008   0.012   0.011   0.006   0.008
 -0.002   0.000   0.007  -0.032   0.010  -0.006  -0.022   0.006
  0.002   0.001  -0.006  -0.014  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.002  -0.006   0.003  -0.009  -0.004   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.001  -0.012  -0.015
  0.006   0.001  -0.014  -0.026  -0.003  -0.028  -0.018  -0.002
  0.004   0.001  -0.007   0.052   0.007  -0.001   0.058   0.007
  0.009   0.006  -0.001  -0.013  -0.010  -0.007  -0.014  -0.015
  0.004   0.001  -0.005   0.048   0.000   0.009   0.052  -0.006
 -0.005  -0.003   0.000   0.021   0.023   0.006   0.023   0.029
 -0.002  -0.002  -0.001   0.009  -0.001   0.012   0.010  -0.003
 -0.007  -0.005  -0.000   0.025   0.019   0.004   0.028   0.026
 -0.012  -0.008  -0.000   0.039   0.007   0.025   0.042   0.006
 pseudopotential strength for first ion, spin component:           2
-79.898  16.358 -16.499   0.148  -0.019  -0.020   0.130  -0.017
 16.358   3.732  -6.554  -0.021   0.003   0.001  -0.018   0.004
-16.499  -6.554  15.572   0.029  -0.010  -0.012   0.012  -0.003
  0.148  -0.021   0.029 -74.283  -0.009  -0.010 -64.737  -0.003
 -0.019   0.003  -0.010  -0.009 -74.293  -0.003  -0.003 -64.766
 -0.020   0.001  -0.012  -0.010  -0.003 -74.268  -0.003  -0.001
  0.130  -0.018   0.012 -64.737  -0.003  -0.003 -56.472   0.001
 -0.017   0.004  -0.003  -0.003 -64.766  -0.001   0.001 -56.512
 -0.018   0.002  -0.004  -0.003  -0.001 -64.744   0.002   0.000
  0.080  -0.015  -0.004   7.830  -0.048  -0.060   4.349  -0.053
 -0.016   0.002   0.019  -0.048   8.010  -0.017  -0.053   4.549
 -0.010   0.007   0.014  -0.060  -0.017   8.012  -0.065  -0.019
 -0.005   0.029  -0.021  -0.018  -0.003   0.117  -0.016  -0.003
 -0.005   0.023  -0.015  -0.018   0.115  -0.003  -0.016   0.101
 -0.017  -0.025   0.019  -0.069  -0.013   0.007  -0.061  -0.010
 -0.002   0.008  -0.004  -0.003  -0.009  -0.011  -0.003  -0.007
 -0.003  -0.044   0.034  -0.119   0.004  -0.004  -0.104   0.004
  0.064  -0.012  -0.106   0.004  -0.003  -0.087   0.006  -0.002
  0.053  -0.010  -0.091   0.009  -0.086  -0.003   0.010  -0.077
 -0.045   0.011   0.108   0.048   0.014  -0.003   0.043   0.014
  0.020  -0.003  -0.034  -0.003   0.007   0.010  -0.002   0.007
 -0.091   0.020   0.167   0.082   0.001   0.009   0.074  -0.000
 -0.109  -0.043   0.045   0.002   0.006   0.048   0.005   0.007
 -0.089  -0.035   0.037  -0.005   0.048   0.006  -0.002   0.038
  0.094   0.042  -0.048  -0.022  -0.017   0.003  -0.017  -0.016
 -0.032  -0.014   0.013   0.006  -0.011  -0.013   0.007  -0.009
  0.165   0.065  -0.074  -0.038  -0.004  -0.018  -0.030  -0.005
 -0.003   0.001   0.009  -0.034  -0.002   0.013  -0.024  -0.001
 -0.005  -0.001   0.012   0.008   0.013   0.012   0.006   0.009
 -0.002   0.000   0.007  -0.032   0.010  -0.007  -0.022   0.006
  0.002   0.001  -0.006  -0.015  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.003  -0.007   0.003  -0.009  -0.005   0.002
  0.004   0.001  -0.007  -0.017  -0.021   0.002  -0.011  -0.014
  0.006   0.001  -0.015  -0.026  -0.003  -0.029  -0.018  -0.002
  0.004   0.001  -0.008   0.044   0.005  -0.004   0.051   0.004
  0.009   0.006  -0.001  -0.014  -0.010  -0.011  -0.015  -0.015
  0.004   0.001  -0.006   0.048  -0.000   0.010   0.052  -0.007
 -0.004  -0.003  -0.000   0.021   0.024   0.007   0.023   0.030
 -0.002  -0.002  -0.001   0.010   0.000   0.013   0.011  -0.002
 -0.007  -0.005  -0.001   0.022   0.018   0.003   0.025   0.026
 -0.012  -0.009  -0.000   0.038   0.007   0.030   0.041   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.001   0.004   0.002   0.000   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.001   1.008   0.003  -0.302   0.113   0.079   0.323  -0.124  -0.088  -0.008   0.003   0.002  -0.231  -0.190   0.233  -0.066
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.302  -0.001   4.213   0.434   0.513  -2.391  -0.466  -0.550   0.057   0.010   0.012  -0.121  -0.078  -0.003  -0.067
  0.000   0.113   0.000   0.434   2.343   0.148  -0.466  -0.384  -0.159   0.010   0.011   0.003  -0.034   0.040   0.038   0.025
  0.000   0.079   0.001   0.513   0.148   2.452  -0.550  -0.159  -0.502   0.012   0.003   0.014   0.071  -0.028  -0.011   0.040
 -0.003   0.323   0.001  -2.391  -0.466  -0.550   2.585   0.500   0.590  -0.061  -0.011  -0.014   0.131   0.085   0.004   0.073
 -0.000  -0.124  -0.000  -0.466  -0.384  -0.159   0.500   0.432   0.172  -0.011  -0.011  -0.004   0.037  -0.044  -0.041  -0.028
 -0.000  -0.088  -0.001  -0.550  -0.159  -0.502   0.590   0.172   0.560  -0.014  -0.004  -0.014  -0.078   0.030   0.012  -0.043
 -0.000  -0.008  -0.000   0.057   0.010   0.012  -0.061  -0.011  -0.014   0.001   0.000   0.000  -0.004  -0.003  -0.001  -0.002
  0.000   0.003   0.000   0.010   0.011   0.003  -0.011  -0.011  -0.004   0.000   0.000   0.000  -0.001   0.002   0.001   0.001
  0.000   0.002   0.000   0.012   0.003   0.014  -0.014  -0.004  -0.014   0.000   0.000   0.000   0.003  -0.001  -0.001   0.001
 -0.001  -0.231   0.001  -0.121  -0.034   0.071   0.131   0.037  -0.078  -0.004  -0.001   0.003   1.981  -0.034   0.044  -0.012
 -0.001  -0.190   0.001  -0.078   0.040  -0.028   0.085  -0.044   0.030  -0.003   0.002  -0.001  -0.034   1.995   0.040  -0.005
  0.001   0.233  -0.001  -0.003   0.038  -0.011   0.004  -0.041   0.012  -0.001   0.001  -0.001   0.044   0.040   1.967   0.014
 -0.000  -0.066   0.000  -0.067   0.025   0.040   0.073  -0.028  -0.043  -0.002   0.001   0.001  -0.012  -0.005   0.014   2.002
  0.002   0.366  -0.002  -0.046   0.019   0.044   0.051  -0.021  -0.048  -0.003   0.001   0.002   0.064   0.057  -0.074   0.015
 -0.001   0.061   0.000   0.032   0.017  -0.001  -0.035  -0.018   0.002   0.001   0.000  -0.000  -0.017   0.008  -0.010   0.001
 -0.001   0.050   0.000   0.021   0.002   0.017  -0.023  -0.002  -0.018   0.001   0.000   0.000   0.008  -0.019  -0.012  -0.002
  0.001  -0.062  -0.000   0.043   0.001  -0.004  -0.047  -0.002   0.004   0.001   0.000  -0.000  -0.010  -0.011  -0.006  -0.003
 -0.000   0.019   0.000   0.021   0.012   0.011  -0.023  -0.013  -0.012   0.001   0.000   0.000   0.001  -0.002  -0.003  -0.012
  0.001  -0.103  -0.001   0.086   0.001   0.001  -0.094  -0.001  -0.002   0.002   0.000   0.000  -0.016  -0.014   0.018  -0.002
 -0.000   0.008   0.000   0.004   0.002   0.000  -0.005  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.001   0.000
 -0.000   0.007   0.000   0.003   0.001   0.002  -0.003  -0.000  -0.003   0.000   0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.009  -0.000   0.006   0.000  -0.001  -0.007  -0.000   0.001   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
 -0.000   0.003   0.000   0.003   0.002   0.002  -0.003  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.014  -0.000   0.012   0.000   0.000  -0.013  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002  -0.000
  0.000  -0.028  -0.000   0.097   0.012  -0.001  -0.093  -0.012  -0.005   0.002   0.000   0.000  -0.011  -0.005   0.006  -0.002
  0.001  -0.007  -0.000  -0.034  -0.023  -0.023   0.035   0.019   0.020  -0.001  -0.000  -0.000  -0.005  -0.003   0.002  -0.004
  0.000  -0.020  -0.000   0.083  -0.004   0.018  -0.080  -0.001  -0.017   0.002  -0.000   0.000  -0.003  -0.006   0.001  -0.000
 -0.000   0.001   0.000   0.049   0.030   0.015  -0.049  -0.025  -0.015   0.001   0.001   0.000   0.000   0.003  -0.005   0.003
 -0.000  -0.002   0.000   0.017  -0.003   0.013  -0.017   0.001  -0.011   0.000  -0.000   0.000   0.002   0.001  -0.004  -0.005
 -0.001  -0.004  -0.000   0.054   0.033   0.008  -0.053  -0.027  -0.010   0.001   0.001   0.000  -0.000   0.004  -0.000  -0.007
 -0.001  -0.002   0.000   0.079   0.015   0.050  -0.077  -0.016  -0.043   0.002   0.000   0.001   0.006  -0.000   0.002  -0.002
  0.000  -0.001  -0.000   0.009   0.001  -0.002  -0.006  -0.001  -0.001   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003  -0.003  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.000  -0.001  -0.000   0.008  -0.002   0.002  -0.005  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001   0.002   0.000
 -0.000   0.000   0.000   0.004   0.004   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.000
 -0.000  -0.000  -0.000   0.002  -0.001   0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000  -0.001
 -0.000   0.000   0.000   0.007   0.001   0.006  -0.005  -0.001  -0.002   0.000   0.000   0.000  -0.002  -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   0.008  -0.000   0.010   0.002   0.002  -0.011  -0.002  -0.002   0.000   0.000   0.000   0.008   0.000  -0.001   0.004
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.010  -0.000   0.015   0.003   0.002  -0.016  -0.003  -0.002   0.000   0.000   0.000   0.009   0.000  -0.001   0.004
  0.000   0.002  -0.000   0.003   0.000  -0.000  -0.003  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
  0.000   0.002  -0.000   0.002  -0.000  -0.001  -0.002  -0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.000  -0.011   0.000  -0.016  -0.003  -0.002   0.017   0.003   0.003  -0.000  -0.000  -0.000  -0.010  -0.000   0.001  -0.004
 -0.000  -0.002   0.000  -0.003  -0.000  -0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.002
 -0.000  -0.002   0.000  -0.002  -0.000   0.000   0.003   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   0.008  -0.000   0.009   0.001   0.001  -0.010  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.001   0.002
 -0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.004  -0.000   0.004   0.001   0.000  -0.004  -0.002  -0.000   0.000   0.000   0.000   0.002   0.000  -0.000   0.001
  0.000   0.003  -0.000   0.003   0.001   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000   0.001   0.001  -0.001   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  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2497: real time      0.2506
    STRESS:  cpu time      2.7186: real time      2.7257
    FORCOR:  cpu time      0.4204: real time      0.4216
    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  1005.70102  1005.70102  1005.70102
  Ewald    1456.15325 -1471.00527 -5856.04753  -973.16106   650.62368 -1813.40027
  Hartree 24250.62997 21604.45085 17951.16202  -980.23107   527.53353 -1843.56274
  E(xc)   -4578.89285 -4578.90195 -4577.58088    -0.12918     0.16605    -0.32150
  Local  -41110.45427-35519.40466-27501.86514  1959.39832 -1171.68309  3660.38806
  n-local   451.86787   437.47168   420.71063     2.90653    -2.31675     2.17230
  augment  3757.07907  3750.09838  3759.28865    -1.89475    -1.73743    -1.31220
  Kinetic 14768.12469 14771.69159 14798.49107    -7.05537    -2.47750    -4.03417
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.20875     0.10163    -0.14016    -0.16658     0.10848    -0.07052
  in kB       0.14695     0.07154    -0.09866    -0.11726     0.07636    -0.04964
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2276.06
      direct lattice vectors                 reciprocal lattice vectors
    13.952593185  0.119152410  0.150792868     0.071321307  0.041821897 -0.000665553
    -6.869738466 11.713749718 -0.101403986    -0.000728565  0.084945004  0.000291562
     0.156431611 -0.046226084 13.858620968    -0.000781364  0.000166490  0.072166627

  length of vectors
    13.953916739 13.579967666 13.859580904     0.082681575  0.084948629  0.072171049


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.456E+03 0.110E+03 -.964E+03   0.457E+03 -.997E+02 0.963E+03   -.147E+01 -.105E+02 0.691E+00
   0.244E+03 -.491E+02 0.286E+03   -.241E+03 0.538E+02 -.279E+03   -.216E+01 -.470E+01 -.643E+01
   -.153E+02 -.284E+03 -.244E+03   0.163E+02 0.293E+03 0.252E+03   -.108E+01 -.891E+01 -.740E+01
   -.980E+02 -.207E+03 0.192E+03   0.101E+03 0.212E+03 -.191E+03   -.307E+01 -.457E+01 -.109E+01
   0.882E+03 0.606E+03 0.584E+02   -.888E+03 -.613E+03 -.648E+02   0.651E+01 0.741E+01 0.645E+01
   -.535E+02 -.263E+03 -.289E+03   0.510E+02 0.263E+03 0.290E+03   0.249E+01 -.110E+00 -.878E+00
   0.353E+03 0.890E+02 -.211E+03   -.343E+03 -.968E+02 0.208E+03   -.963E+01 0.782E+01 0.268E+01
   -.162E+02 0.303E+03 0.322E+03   0.713E+01 -.296E+03 -.314E+03   0.911E+01 -.655E+01 -.787E+01
   -.225E+02 0.358E+03 0.246E+03   0.231E+02 -.357E+03 -.244E+03   -.580E+00 -.647E+00 -.227E+01
   -.199E+03 -.150E+03 0.140E+03   0.198E+03 0.142E+03 -.142E+03   0.400E+00 0.785E+01 0.140E+01
   0.441E+02 0.274E+03 0.231E+03   -.341E+02 -.278E+03 -.226E+03   -.994E+01 0.370E+01 -.428E+01
   -.267E+03 0.431E+02 -.284E+03   0.266E+03 -.477E+02 0.276E+03   0.169E+01 0.453E+01 0.706E+01
   0.183E+01 -.271E+03 -.147E+03   -.580E+01 0.269E+03 0.151E+03   0.393E+01 0.264E+01 -.347E+01
   -.433E+02 0.266E+03 0.237E+03   0.379E+02 -.262E+03 -.235E+03   0.545E+01 -.430E+01 -.161E+01
   -.225E+03 -.239E+03 0.200E+03   0.222E+03 0.235E+03 -.203E+03   0.225E+01 0.450E+01 0.313E+01
   -.353E+02 0.264E+03 0.369E+03   0.388E+02 -.268E+03 -.369E+03   -.354E+01 0.450E+01 0.133E+00
   -.181E+03 0.272E+02 -.225E+03   0.180E+03 -.288E+02 0.229E+03   0.976E+00 0.164E+01 -.455E+01
   -.339E+03 0.119E+03 -.230E+03   0.340E+03 -.122E+03 0.222E+03   -.154E+01 0.268E+01 0.805E+01
   0.232E+03 -.187E+02 0.212E+03   -.233E+03 0.207E+02 -.203E+03   0.918E+00 -.196E+01 -.913E+01
   0.254E+03 -.101E+03 0.953E+02   -.252E+03 0.106E+03 -.102E+03   -.168E+01 -.432E+01 0.696E+01
   -.287E+02 -.289E+03 -.236E+03   0.175E+02 0.288E+03 0.237E+03   0.112E+02 0.842E+00 -.107E+01
   0.157E+03 0.194E+03 -.178E+03   -.160E+03 -.186E+03 0.180E+03   0.323E+01 -.764E+01 -.259E+01
   -.315E+02 -.270E+03 -.233E+03   0.347E+02 0.272E+03 0.227E+03   -.320E+01 -.214E+01 0.547E+01
   0.116E+03 0.231E+02 -.730E+02   -.116E+03 -.179E+02 0.724E+02   0.423E+00 -.549E+01 0.734E+00
   0.513E+02 0.150E+03 -.318E+02   -.484E+02 -.155E+03 0.291E+02   -.309E+01 0.578E+01 0.291E+01
   -.664E+02 -.188E+03 -.563E+02   0.696E+02 0.184E+03 0.567E+02   -.333E+01 0.468E+01 -.486E+00
   0.643E+02 -.735E+02 0.110E+03   -.652E+02 0.738E+02 -.108E+03   0.912E+00 -.275E+00 -.199E+01
   0.721E+02 -.115E+03 0.135E+03   -.715E+02 0.116E+03 -.141E+03   -.624E+00 -.116E+01 0.563E+01
   -.628E+02 0.595E+02 -.118E+03   0.646E+02 -.578E+02 0.123E+03   -.182E+01 -.181E+01 -.591E+01
   -.112E+03 0.925E+02 -.109E+03   0.111E+03 -.914E+02 0.106E+03   0.396E+00 -.116E+01 0.245E+01
   -.667E+02 0.103E+03 -.103E+03   0.666E+02 -.104E+03 0.101E+03   0.689E-01 0.109E+01 0.203E+01
   0.955E+02 0.727E+02 0.803E+02   -.100E+03 -.726E+02 -.770E+02   0.523E+01 -.299E-01 -.350E+01
   -.108E+03 -.469E+02 0.903E+02   0.104E+03 0.507E+02 -.884E+02   0.336E+01 -.401E+01 -.208E+01
   -.121E+03 -.380E+02 0.820E+02   0.126E+03 0.358E+02 -.811E+02   -.534E+01 0.227E+01 -.871E+00
   -.113E+03 -.535E+02 0.948E+02   0.114E+03 0.548E+02 -.953E+02   -.659E+00 -.132E+01 0.437E+00
   0.750E+02 -.688E+02 0.111E+03   -.746E+02 0.629E+02 -.116E+03   -.370E+00 0.610E+01 0.483E+01
   0.963E+02 0.694E+02 -.540E+02   -.950E+02 -.701E+02 0.584E+02   -.137E+01 0.698E+00 -.457E+01
   -.965E+02 0.216E+03 -.164E+03   0.132E+03 -.218E+03 0.168E+03   -.351E+02 0.279E+01 -.395E+01
   -.187E+03 0.222E+03 -.845E+02   0.203E+03 -.238E+03 0.788E+02   -.155E+02 0.163E+02 0.572E+01
   0.799E+02 -.157E+03 -.296E+03   -.619E+02 0.167E+03 0.321E+03   -.180E+02 -.982E+01 -.248E+02
   -.124E+03 -.149E+03 0.338E+03   0.149E+03 0.145E+03 -.359E+03   -.250E+02 0.384E+01 0.214E+02
   0.188E+03 0.486E+02 0.324E+03   -.183E+03 -.389E+02 -.352E+03   -.468E+01 -.977E+01 0.279E+02
   -.553E+02 -.415E+02 -.278E+03   0.785E+02 0.562E+02 0.302E+03   -.232E+02 -.147E+02 -.246E+02
   -.964E+02 -.110E+03 0.274E+03   0.126E+03 0.923E+02 -.286E+03   -.301E+02 0.182E+02 0.119E+02
   -.882E+02 -.230E+03 -.231E+03   0.101E+03 0.248E+03 0.237E+03   -.124E+02 -.179E+02 -.562E+01
   0.186E+03 -.201E+03 0.119E+03   -.203E+03 0.218E+03 -.117E+03   0.177E+02 -.163E+02 -.220E+01
   0.170E+03 -.220E+03 0.153E+03   -.185E+03 0.240E+03 -.152E+03   0.149E+02 -.202E+02 -.121E+01
   -.174E+03 -.226E+03 -.401E+03   0.172E+03 0.213E+03 0.436E+03   0.201E+01 0.131E+02 -.351E+02
   -.788E+02 -.157E+03 0.356E+03   0.997E+02 0.145E+03 -.378E+03   -.209E+02 0.127E+02 0.220E+02
   0.895E+02 0.106E+03 -.330E+03   -.111E+03 -.912E+02 0.353E+03   0.213E+02 -.148E+02 -.232E+02
   -.637E+02 0.151E+03 0.259E+03   0.383E+02 -.164E+03 -.276E+03   0.255E+02 0.129E+02 0.166E+02
   0.407E+02 0.131E+03 -.355E+03   -.608E+02 -.122E+03 0.381E+03   0.202E+02 -.863E+01 -.260E+02
   -.166E+03 0.159E+03 0.314E+03   0.161E+03 -.173E+03 -.337E+03   0.506E+01 0.137E+02 0.234E+02
   0.997E+02 0.138E+03 -.315E+03   -.118E+03 -.128E+03 0.339E+03   0.181E+02 -.107E+02 -.236E+02
   -.507E+02 0.147E+03 0.320E+03   0.306E+02 -.161E+03 -.345E+03   0.201E+02 0.132E+02 0.245E+02
   -.996E+01 -.253E+03 -.277E+02   -.775E+00 0.263E+03 0.328E+02   0.108E+02 -.933E+01 -.518E+01
   -.863E+02 -.165E+03 -.171E+03   0.841E+02 0.169E+03 0.183E+03   0.229E+01 -.449E+01 -.117E+02
   0.400E+03 -.726E+02 0.184E+03   -.430E+03 0.604E+02 -.191E+03   0.301E+02 0.122E+02 0.717E+01
   -.112E+03 0.366E+03 -.212E+02   0.135E+03 -.383E+03 0.341E+02   -.232E+02 0.171E+02 -.129E+02
   -.336E+03 -.390E+03 0.556E+02   0.345E+03 0.424E+03 -.540E+02   -.843E+01 -.340E+02 -.163E+01
   0.307E+03 0.162E+03 0.173E+03   -.331E+03 -.194E+03 -.176E+03   0.243E+02 0.314E+02 0.240E+01
   -.179E+03 0.234E+03 0.108E+03   0.216E+03 -.240E+03 -.112E+03   -.377E+02 0.564E+01 0.382E+01
   0.424E+03 -.213E+02 -.193E+03   -.445E+03 0.203E+02 0.207E+03   0.204E+02 0.102E+01 -.143E+02
   -.599E+02 0.421E+03 -.762E+02   0.804E+02 -.440E+03 0.976E+02   -.205E+02 0.191E+02 -.214E+02
   0.244E+01 -.358E+03 0.123E+03   -.207E+02 0.374E+03 -.146E+03   0.183E+02 -.161E+02 0.239E+02
   -.363E+03 0.683E+02 -.289E+02   0.389E+03 -.535E+02 0.167E+02   -.265E+02 -.148E+02 0.122E+02
   0.138E+03 -.397E+03 0.395E+02   -.168E+03 0.413E+03 -.510E+02   0.303E+02 -.169E+02 0.115E+02
   0.722E+02 -.333E+03 0.785E+02   -.985E+02 0.347E+03 -.987E+02   0.264E+02 -.138E+02 0.202E+02
   -.299E+03 -.104E+03 -.214E+03   0.316E+03 0.136E+03 0.224E+03   -.173E+02 -.319E+02 -.967E+01
   -.386E+03 0.342E+02 -.333E+02   0.413E+03 -.152E+02 0.226E+02   -.270E+02 -.191E+02 0.107E+02
   0.307E+03 0.101E+03 -.142E+03   -.295E+03 -.115E+03 0.150E+03   -.123E+02 0.135E+02 -.826E+01
   0.558E+02 0.209E+03 0.110E+03   -.543E+02 -.214E+03 -.119E+03   -.145E+01 0.475E+01 0.839E+01
   0.269E+02 0.171E+03 0.150E+03   -.457E+02 -.160E+03 -.148E+03   0.188E+02 -.109E+02 -.195E+01
   -.795E+02 -.237E+03 -.416E+03   0.890E+02 0.245E+03 0.439E+03   -.952E+01 -.840E+01 -.224E+02
   -.844E+02 -.281E+03 -.406E+03   0.869E+02 0.294E+03 0.425E+03   -.250E+01 -.125E+02 -.195E+02
   0.169E+03 0.138E+03 -.318E+03   -.195E+03 -.120E+03 0.341E+03   0.264E+02 -.175E+02 -.227E+02
   0.233E+02 0.125E+03 0.328E+03   -.473E+02 -.129E+03 -.353E+03   0.241E+02 0.399E+01 0.252E+02
   0.153E+02 -.204E+03 0.393E+03   -.122E+02 0.200E+03 -.424E+03   -.308E+01 0.452E+01 0.310E+02
   0.145E+03 0.392E+03 -.244E+03   -.151E+03 -.391E+03 0.270E+03   0.629E+01 -.113E+01 -.257E+02
   0.605E+02 0.323E+03 0.365E+03   -.641E+02 -.336E+03 -.383E+03   0.365E+01 0.138E+02 0.178E+02
   0.279E+03 0.444E+01 -.289E+03   -.287E+03 -.283E+02 0.314E+03   0.791E+01 0.240E+02 -.253E+02
   -.128E+03 -.110E+03 0.333E+03   0.148E+03 0.880E+02 -.356E+03   -.200E+02 0.226E+02 0.235E+02
   -.195E+03 -.173E+03 0.372E+03   0.218E+03 0.165E+03 -.402E+03   -.230E+02 0.769E+01 0.299E+02
   -.106E+02 -.416E+03 -.244E+03   0.346E+02 0.444E+03 0.257E+03   -.241E+02 -.278E+02 -.132E+02
   0.699E+02 0.294E+03 0.482E+03   -.754E+02 -.308E+03 -.506E+03   0.547E+01 0.141E+02 0.244E+02
   0.210E+03 -.979E+01 0.269E+03   -.208E+03 0.343E+02 -.281E+03   -.210E+01 -.246E+02 0.113E+02
   -.162E+03 0.268E+02 -.374E+03   0.161E+03 -.490E+02 0.399E+03   0.115E+01 0.222E+02 -.251E+02
   0.203E+03 -.690E+02 0.277E+03   -.197E+03 0.970E+02 -.287E+03   -.580E+01 -.282E+02 0.982E+01
   0.217E+03 0.801E+02 0.326E+03   -.217E+03 -.677E+02 -.344E+03   -.263E+00 -.124E+02 0.182E+02
   -.178E+03 0.369E+02 -.296E+03   0.169E+03 -.619E+02 0.309E+03   0.840E+01 0.251E+02 -.136E+02
   -.247E+03 0.531E+02 -.284E+03   0.243E+03 -.758E+02 0.297E+03   0.337E+01 0.228E+02 -.134E+02
   0.144E+03 -.377E+03 -.158E+02   -.148E+03 0.397E+03 0.201E+02   0.472E+01 -.201E+02 -.433E+01
   0.146E+03 -.455E+03 0.179E+02   -.151E+03 0.480E+03 -.208E+02   0.514E+01 -.256E+02 0.286E+01
   0.739E+02 0.205E+03 -.470E+02   -.695E+02 -.214E+03 0.247E+02   -.435E+01 0.833E+01 0.224E+02
   -.885E+02 -.101E+02 -.213E+03   0.817E+02 0.630E+01 0.208E+03   0.687E+01 0.380E+01 0.497E+01
   0.455E+02 0.159E+03 0.532E+01   -.474E+02 -.150E+03 -.329E+02   0.192E+01 -.964E+01 0.275E+02
   0.345E+03 0.315E+03 0.799E+02   -.362E+03 -.328E+03 -.901E+02   0.178E+02 0.121E+02 0.103E+02
   -.311E+03 -.867E+02 -.313E+02   0.329E+03 0.102E+03 0.747E+01   -.178E+02 -.149E+02 0.239E+02
   -.343E+03 -.618E+02 -.386E+02   0.359E+03 0.727E+02 0.143E+02   -.160E+02 -.109E+02 0.244E+02
   0.946E+02 -.140E+03 -.535E+01   -.105E+03 0.131E+03 -.175E+02   0.106E+02 0.906E+01 0.229E+02
   0.311E+03 0.981E+02 0.247E+02   -.330E+03 -.114E+03 -.175E+00   0.194E+02 0.155E+02 -.245E+02
   -.344E+02 0.181E+03 0.148E+02   0.387E+02 -.187E+03 0.113E+02   -.430E+01 0.566E+01 -.262E+02
   0.174E+03 -.171E+03 0.193E+03   -.170E+03 0.186E+03 -.181E+03   -.428E+01 -.150E+02 -.114E+02
   0.310E+03 0.110E+01 0.369E+02   -.340E+03 -.319E+01 -.384E+02   0.300E+02 0.208E+01 0.146E+01
   -.252E+03 0.472E+03 -.878E+02   0.263E+03 -.496E+03 0.965E+02   -.106E+02 0.244E+02 -.863E+01
   -.156E+03 0.456E+03 -.379E+02   0.160E+03 -.479E+03 0.442E+02   -.437E+01 0.235E+02 -.635E+01
   -.202E+03 -.193E+03 0.704E+02   0.216E+03 0.196E+03 -.463E+02   -.145E+02 -.304E+01 -.241E+02
   -.153E+03 -.229E+03 0.634E+02   0.155E+03 0.241E+03 -.399E+02   -.194E+01 -.115E+02 -.235E+02
   -.535E+02 -.779E+02 0.818E+02   0.496E+02 0.642E+02 -.623E+02   0.382E+01 0.137E+02 -.195E+02
 -----------------------------------------------------------------------------------------------
   0.104E+02 0.499E+02 0.118E+02   0.377E-12 -.568E-13 0.242E-12   -.104E+02 -.497E+02 -.121E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.34050      3.91400      7.28575         0.069890      0.029747     -0.088990
     -1.21462      2.60905     12.20304         0.007779     -0.006017     -0.010801
     -1.54224      2.69845      1.43870        -0.011414     -0.015229      0.005508
      3.27586      7.78118      7.66618         0.028873      0.038674      0.005527
      3.19858      2.86701      5.85293         0.055237     -0.008156      0.054895
     -1.21942     10.48664     10.67859        -0.009092      0.014648     -0.016001
      5.26872      9.18221      1.59425         0.020142      0.018856      0.005508
      8.43725      1.46983      3.03416        -0.013623      0.001976     -0.010927
      8.75565      8.96809     12.56893        -0.023870     -0.003307     -0.014686
     -3.72862     11.48691     12.47152         0.017064      0.008507      0.008099
      5.68673      8.92463     12.37550        -0.004510     -0.022998     -0.009696
      8.43013      9.20724      1.64265         0.011890      0.009686      0.005156
      1.51168      2.68740      1.62466        -0.039228     -0.048798      0.015090
     -1.29158      5.16620      7.48192        -0.004070      0.024966      0.008180
      9.91076      4.15498      3.19097         0.000595      0.005930     -0.006033
      5.49633      1.32581      2.83249        -0.023824      0.006242      0.000035
      1.78194      5.17887     10.80085        -0.005736      0.006499      0.013980
      8.68565      1.23712      6.08483        -0.014597     -0.006156      0.011598
     -1.30362     10.51195      7.71686        -0.006608     -0.002155     -0.026997
      5.43985      6.72801      3.39432         0.025156      0.020462      0.004249
      1.83624     10.52716     10.79142        -0.006430     -0.018795      0.001266
     -2.72510      7.83806     10.54925         0.015179     -0.009387     -0.009276
      8.73533      6.62019      6.35034        -0.000694      0.011549      0.002545
     -1.27874      5.14522     10.70166        -0.001072     -0.011106      0.019186
      5.64156      1.21827      6.06482        -0.028138     -0.012289      0.068984
      5.82063      6.81377      6.64524        -0.018770      0.022186     -0.002480
     -2.80192      7.75070      7.46494        -0.002836      0.023983     -0.015804
      3.86656      3.98302      2.99421        -0.011537      0.050321     -0.022015
      3.28994      7.81959     10.83594         0.031483     -0.009843     -0.017616
     10.22487      4.01142      6.32627         0.001056     -0.008994      0.012301
      3.03794      0.06249      1.78259        -0.008237     -0.035722      0.007843
      1.80958      5.12172      7.54952         0.008755     -0.005984     -0.009031
      1.81600     10.36532      7.59946        -0.019937     -0.021329     -0.041177
      1.82387      2.51016     12.25029        -0.005778     -0.018562     -0.011885
      8.43644      6.65545      3.19430        -0.017877      0.007816     -0.008213
      4.30357     11.75997     12.17253         0.004943     -0.004807      0.010343
     10.89365      0.24027      1.44722         0.003399     -0.025181     -0.004517
     12.12976      1.13492      1.54830        -0.003091      0.004355      0.004709
     -1.35328      8.87972     10.41206        -0.011167     -0.012081     -0.008959
      0.12465      5.34784     11.27875         0.005271     -0.005672      0.021340
     -1.71796      6.75879      6.98216         0.000860     -0.024937     -0.024886
      2.53009      6.42425      7.06965         0.010893      0.000178     -0.017767
      6.99458      1.57736      6.65287         0.053187      0.005372      0.011776
      5.28178     10.65519     11.96771        -0.007437     -0.013362      0.002813
      6.76301      9.69040      1.76001         0.004099      0.020456      0.003398
     -5.10025     10.47504     12.53720        -0.000671     -0.021479     -0.001177
      8.59514      3.04718      3.15617        -0.000254     -0.003068     -0.003528
      5.60472      5.64071      7.57282        -0.082822      0.007712      0.052111
      4.79262      2.91051      2.45914        -0.026629      0.045105     -0.018147
      2.42147      8.95240     11.32759        -0.014724      0.016037      0.010077
      0.36218     10.13723      7.27840         0.003771     -0.011309      0.001084
      9.26781      5.04623      6.95532         0.003944     -0.004153      0.016264
      0.32093      2.30836     11.77853        -0.003504     -0.021923     -0.016988
      2.12682      1.20644      2.28553        -0.018153      0.025336      0.039323
      7.00345      6.39046      2.70372         0.013932     -0.010996     -0.010822
     11.22409      3.52437      2.30437        -0.015790      0.004030     -0.003247
     -2.31382     10.99995     11.70400         0.001456     -0.007907      0.013726
     -1.81435      3.76720     11.23559         0.002400     -0.012373      0.003431
     11.58751      4.06077      7.04702        -0.012372     -0.003769      0.007955
      4.80033      7.91312      7.15967         0.001363      0.034556     -0.031035
     -1.77734     11.60988      6.39788         0.017075     -0.003817     -0.014484
      4.73887      8.00817     11.16773        -0.001805     -0.008053      0.006031
      4.78628      8.16354      2.73495         0.025523      0.011846      0.027885
      4.33015      0.07753      2.61164         0.024049      0.024893      0.008785
     -4.00175      7.66622      6.52896        -0.027911     -0.001060     -0.014039
      2.36531      3.72206     11.50134        -0.011583     -0.008429      0.010016
      2.50312      3.95509      2.33986         0.021193      0.009325      0.020617
      3.04693     11.70161     11.35477        -0.002589     -0.010944      0.000741
      8.81644      8.10470      2.98175        -0.000424     -0.005947      0.005848
      2.39885     11.56210      6.88274        -0.003057      0.010513     -0.007484
      2.62172      3.92512      6.97474         0.003647      0.042979      0.025773
     -4.08745      8.30326     11.40111        -0.004317     -0.006431     -0.000134
      9.68231      0.87869      2.05551        -0.030205     -0.003072      0.024336
     -0.11636      2.90313      2.07545        -0.032917     -0.010080      0.037630
      0.26048     10.83952     11.24446         0.011952     -0.006612      0.005876
     -2.21109      6.22002     11.14737        -0.001837      0.003333      0.011894
      0.42159      5.03504      6.97787         0.024413      0.020840     -0.011060
      2.54165      9.07530      7.05109         0.004816     -0.003591     -0.010288
      4.58140      2.31082      6.68739         0.048721      0.033064     -0.009777
      7.28471      8.58644     12.01749         0.040078     -0.006123     -0.010899
      4.28750     10.58528      1.90512         0.001692     -0.009201      0.020015
      2.59024      1.30394     11.82729        -0.001221     -0.002340     -0.011598
      9.41803      5.69715      2.52461         0.010428     -0.008280     -0.012075
      7.21759      7.36631      6.85730         0.013203     -0.032673      0.019355
      7.08553      1.04704      2.29534        -0.016532      0.029280     -0.015635
     -2.26164      9.15286      7.33402         0.001007      0.001499     -0.000355
      2.76251      6.48843     11.33972        -0.015918     -0.029077      0.004262
      4.44649      5.35968      2.92538        -0.045332     -0.042201     -0.026383
     11.85168      1.40633     11.99846        -0.018082     -0.029051      0.009640
     -4.51613     10.45809      1.90053         0.008340      0.003665      0.007361
      9.64174      2.61299      6.53122         0.002234      0.021939      0.013168
     -1.37778      3.03646     13.71099         0.022613     -0.004990      0.004182
     -1.39796     11.23850      9.23413         0.001075      0.005429      0.020505
     -1.17492      4.97882      9.19714         0.010664      0.011465     -0.007295
      3.15027      7.73053      9.26110         0.013558      0.005286     -0.017679
      5.55124      1.46961      4.59799         0.017979      0.038478     -0.103017
      4.86584      8.77348      0.09766         0.016386     -0.006353      0.016025
      3.41127      0.35688      0.33950        -0.017262      0.022840     -0.013387
     10.47357      4.31428      4.86001        -0.006231      0.003550      0.013957
      5.47163      6.59053      5.17846         0.013695     -0.033756     -0.003118
     -3.20808      7.39509      8.88238        -0.002720     -0.019334      0.018202
      1.88960      5.03842      9.04717        -0.010989      0.025544     -0.015005
      3.63505      3.71603      4.55960         0.042674      0.052562     -0.078427
     10.66379      0.08528     13.77459        -0.010814     -0.020386      0.003455
      8.82112      8.40436      0.19181        -0.007530     -0.015299      0.009151
      8.64852      0.75734      4.45400        -0.026652      0.002317     -0.007648
      2.13538     10.45810      9.06870         0.004793     -0.012374      0.038667
      1.80375      2.78303     13.73972        -0.027976     -0.037984      0.015815
      8.44846      6.32945      4.69154        -0.006028     -0.020532      0.004993
 -----------------------------------------------------------------------------------
    total drift:                                0.054026      0.115218     -0.272570


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.95436339 eV

  energy  without entropy=    -1003.95436339  energy(sigma->0) =    -1003.95436339
 
 d Force = 0.1307143E-04[ 0.524E-05, 0.209E-04]  d Energy = 0.9366166E-05 0.371E-05
 d Force = 0.4197937E-01[ 0.420E-01, 0.420E-01]  d Ewald  = 0.2372203E-01 0.183E-01


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


    POTLOK:  cpu time      2.6406: real time      2.6472


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


 stress matrix after NEB project (eV)
      0.20875     -0.16791     -0.07052
     -0.16658      0.10163      0.11041
     -0.06906      0.10848     -0.14016
  FORCES: max atom, RMS     0.116999    0.036978
  FORCE total and by dimension    0.386063    0.103017
  Stress total and by dimension    0.403968    0.208752


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


    WAVPRE:  cpu time      0.0169: real time      0.0171
    FEWALD:  cpu time      0.0015: real time      0.0015
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      44166.79 KBytes
  max/ min on nodes  :       1648.80        973.77

    ORTHCH:  cpu time      0.1728: real time      0.1732
    POTLOK:  cpu time      2.2562: real time      2.2621
    EDDIAG:  cpu time      0.4847: real time      0.4858
     LOOP+:  cpu time     28.0299: real time     28.1088


--------------------------------------- Ionic step       14  -------------------------------------------




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


    TRIAL :  cpu time      2.7623: real time      2.7695
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7692: real time      2.7765

 eigenvalue-minimisations  :  3250
 total energy-change (2. order) : 0.9746820E-02  (-0.3276980E+00)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1251921 magnetization       0.0571109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63808.64797496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.27156730
  PAW double counting   =     84668.08979308   -92102.63737713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21683.02793463
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94462550 eV

  energy without entropy =    -1003.94462550  energy(sigma->0) =    -1003.94462550


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




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


    TRIAL :  cpu time      2.7679: real time      2.7752
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7689: real time      2.7766

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.1271700E-01  (-0.1271700E-01)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1251921 magnetization       0.0571109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63808.64797496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.27156730
  PAW double counting   =     84668.08979308   -92102.63737713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21683.04065162
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95734250 eV

  energy without entropy =    -1003.95734250  energy(sigma->0) =    -1003.95734250


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




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


    TRIAL :  cpu time      3.2155: real time      3.2238
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2167: real time      3.2252

 eigenvalue-minimisations  :  4030
 total energy-change (2. order) :-0.6222505E-03  (-0.6222514E-03)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1251921 magnetization       0.0571109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63808.64797496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.27156730
  PAW double counting   =     84668.08979308   -92102.63737713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21683.04127387
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95796475 eV

  energy without entropy =    -1003.95796475  energy(sigma->0) =    -1003.95796475


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




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


    TRIAL :  cpu time      2.7833: real time      2.7905
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7844: real time      2.7918

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.5686987E-04  (-0.5686919E-04)
 number of electron     770.9999961 magnetization       1.0000000
 augmentation part      164.1251921 magnetization       0.0571109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63808.64797496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.27156730
  PAW double counting   =     84668.08979308   -92102.63737713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21683.04133074
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95802162 eV

  energy without entropy =    -1003.95802162  energy(sigma->0) =    -1003.95802162


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




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


    TRIAL :  cpu time      2.1130: real time      2.1185
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1307: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time      2.2446: real time      2.2508

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.6278220E-05  (-0.6277252E-05)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1228412 magnetization       0.0571278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63808.64797496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.27156730
  PAW double counting   =     84668.08979308   -92102.63737713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21683.04133702
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95802790 eV

  energy without entropy =    -1003.95802790  energy(sigma->0) =    -1003.95802790


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4672: real time      0.4685
    SETDIJ:  cpu time      1.7972: real time      1.8017
    TRIAL :  cpu time      1.7514: real time      1.7562
    CORREC:  cpu time      3.1547: real time      3.1630
    CHARGE:  cpu time      0.1315: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time      7.3027: real time      7.3222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5509686E-03  (-0.6260313E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1247687 magnetization       0.0571267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63805.32619947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.11526237
  PAW double counting   =     84669.27218355   -92103.79671031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.22931389
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95747693 eV

  energy without entropy =    -1003.95747693  energy(sigma->0) =    -1003.95747693


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4550: real time      0.4563
    SETDIJ:  cpu time      1.7917: real time      1.7963
    TRIAL :  cpu time      1.7321: real time      1.7367
    CORREC:  cpu time      3.2806: real time      3.2894
    CHARGE:  cpu time      0.1545: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      7.4147: real time      7.4348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6439812E-04  (-0.2882412E-03)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1267864 magnetization       0.0571044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63805.71423310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.13210987
  PAW double counting   =     84669.52345451   -92104.22050916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.68566427
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95754133 eV

  energy without entropy =    -1003.95754133  energy(sigma->0) =    -1003.95754133


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5231: real time      0.5243
    SETDIJ:  cpu time      1.7933: real time      1.7979
    TRIAL :  cpu time      1.7448: real time      1.7497
    CORREC:  cpu time      3.1123: real time      3.1205
    CHARGE:  cpu time      0.1310: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time      7.3058: real time      7.3252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2725662E-03  (-0.1021749E-03)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1287100 magnetization       0.0570824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63806.56374350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.19278700
  PAW double counting   =     84667.89434481   -92102.50177668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.98672635
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95781389 eV

  energy without entropy =    -1003.95781389  energy(sigma->0) =    -1003.95781389


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4560: real time      0.4573
    SETDIJ:  cpu time      1.7746: real time      1.7790
    TRIAL :  cpu time      1.7109: real time      1.7157
    CORREC:  cpu time      3.1407: real time      3.1489
    CHARGE:  cpu time      0.1316: real time      0.1319
    --------------------------------------------
      LOOP:  cpu time      7.2146: real time      7.2340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1051594E-03  (-0.3610635E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1287874 magnetization       0.0570710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63807.06323323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22170023
  PAW double counting   =     84667.44288147   -92102.11192535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.45464300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95791905 eV

  energy without entropy =    -1003.95791905  energy(sigma->0) =    -1003.95791905


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4549: real time      0.4562
    SETDIJ:  cpu time      1.8152: real time      1.8198
    TRIAL :  cpu time      1.7511: real time      1.7557
    CORREC:  cpu time      3.1057: real time      3.1143
    CHARGE:  cpu time      0.1313: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time      7.2588: real time      7.2788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3576881E-04  (-0.4881579E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1284071 magnetization       0.0570699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63807.08244265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22393582
  PAW double counting   =     84667.24711395   -92101.88097548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.47288729
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95795482 eV

  energy without entropy =    -1003.95795482  energy(sigma->0) =    -1003.95795482


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4607: real time      0.4618
    SETDIJ:  cpu time      1.8283: real time      1.8330
    TRIAL :  cpu time      1.7370: real time      1.7417
    CORREC:  cpu time      3.1472: real time      3.1555
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.3382: real time      7.3644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5137469E-04  (-0.3785468E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1281115 magnetization       0.0570852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63806.97327890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.21718686
  PAW double counting   =     84667.23254670   -92101.80906378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.63269790
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95800620 eV

  energy without entropy =    -1003.95800620  energy(sigma->0) =    -1003.95800620


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5110: real time      0.5124
    SETDIJ:  cpu time      1.7936: real time      1.7989
    TRIAL :  cpu time      1.7906: real time      1.7951
    CORREC:  cpu time      3.0830: real time      3.0905
    CHARGE:  cpu time      0.1306: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time      7.3098: real time      7.3292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3398646E-04  (-0.1717057E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1272948 magnetization       0.0571079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63806.93637580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.21323021
  PAW double counting   =     84667.36767423   -92101.93776553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.67210412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95804018 eV

  energy without entropy =    -1003.95804018  energy(sigma->0) =    -1003.95804018


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




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4518: real time      0.4528
    SETDIJ:  cpu time      1.7785: real time      1.7827
    TRIAL :  cpu time      1.7240: real time      1.7283
    CORREC:  cpu time      3.1038: real time      3.1119
    CHARGE:  cpu time      0.1409: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      7.2000: real time      7.2184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1543567E-04  (-0.1694864E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1261128 magnetization       0.0571357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63806.86762685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20892573
  PAW double counting   =     84667.44644023   -92101.99460154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.75849402
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95805562 eV

  energy without entropy =    -1003.95805562  energy(sigma->0) =    -1003.95805562


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




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


    POTLOK:  cpu time      0.5077: real time      0.5089
    SETDIJ:  cpu time      1.8712: real time      1.8756
    TRIAL :  cpu time      1.7726: real time      1.7770
    CORREC:  cpu time      3.1023: real time      3.1099
    CHARGE:  cpu time      0.1339: real time      0.1342
    --------------------------------------------
      LOOP:  cpu time      7.3885: real time      7.4069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1744505E-04  (-0.1732813E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1251732 magnetization       0.0571511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63806.79361891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20434696
  PAW double counting   =     84667.53362532   -92102.06649137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.84323590
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95807306 eV

  energy without entropy =    -1003.95807306  energy(sigma->0) =    -1003.95807306


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




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4576
    SETDIJ:  cpu time      1.8094: real time      1.8136
    TRIAL :  cpu time      1.9129: real time      1.9176
    CORREC:  cpu time      3.1480: real time      3.1556
    CHARGE:  cpu time      0.1308: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time      7.4588: real time      7.4770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1762643E-04  (-0.1642915E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1241695 magnetization       0.0571396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63806.77311175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20183282
  PAW double counting   =     84667.64784200   -92102.20264952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.83930506
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95809069 eV

  energy without entropy =    -1003.95809069  energy(sigma->0) =    -1003.95809069


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




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5340: real time      0.5353
    SETDIJ:  cpu time      1.7770: real time      1.7812
    TRIAL :  cpu time      1.7754: real time      1.7798
    CORREC:  cpu time      3.0816: real time      3.0892
    CHARGE:  cpu time      0.1311: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time      7.2998: real time      7.3181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5367969E-05  (-0.1474434E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1244484 magnetization       0.0571357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63806.67474149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.19656160
  PAW double counting   =     84667.57273087   -92102.12664477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.93330309
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95809606 eV

  energy without entropy =    -1003.95809606  energy(sigma->0) =    -1003.95809606


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




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4580
    SETDIJ:  cpu time      1.8188: real time      1.8230
    TRIAL :  cpu time      1.7245: real time      1.7288
    CORREC:  cpu time      3.0748: real time      3.0823
    CHARGE:  cpu time      0.1310: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time      7.2072: real time      7.2250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1549415E-04  (-0.1944587E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1256206 magnetization       0.0570992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63806.70535169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.19793310
  PAW double counting   =     84667.56557764   -92102.13248401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.89108742
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95811155 eV

  energy without entropy =    -1003.95811155  energy(sigma->0) =    -1003.95811155


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




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4541: real time      0.4552
    SETDIJ:  cpu time      1.7840: real time      1.7882
    TRIAL :  cpu time      1.8315: real time      1.8361
    CORREC:  cpu time      3.1305: real time      3.1382
    CHARGE:  cpu time      0.1334: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time      7.3346: real time      7.3527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1838620E-04  (-0.3405297E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1254487 magnetization       0.0570954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63806.74870640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20164247
  PAW double counting   =     84667.22327395   -92101.77602489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.86557913
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95809317 eV

  energy without entropy =    -1003.95809317  energy(sigma->0) =    -1003.95809317


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




--------------------------------------- Iteration     14(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4580
    SETDIJ:  cpu time      1.8315: real time      1.8358
    TRIAL :  cpu time      1.7422: real time      1.7465
    CORREC:  cpu time      3.1409: real time      3.1485
    CHARGE:  cpu time      0.1344: real time      0.1347
    --------------------------------------------
      LOOP:  cpu time      7.3070: real time      7.3249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3306144E-04  (-0.4859384E-05)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1253635 magnetization       0.0570964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63806.73998823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20141922
  PAW double counting   =     84667.20654235   -92101.75059016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.88281024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95812623 eV

  energy without entropy =    -1003.95812623  energy(sigma->0) =    -1003.95812623


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




--------------------------------------- Iteration     14(  20)  ---------------------------------------


    POTLOK:  cpu time      0.5037: real time      0.5049
    SETDIJ:  cpu time      1.7763: real time      1.7805
    TRIAL :  cpu time      1.7573: real time      1.7616
    CORREC:  cpu time      3.0801: real time      3.0876
    EDDIAG:  cpu time      0.4583: real time      0.4594
    CHARGE:  cpu time      0.1322: real time      0.1325
    --------------------------------------------
      LOOP:  cpu time      7.7088: real time      7.7278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4214860E-05  (-0.5772858E-06)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1253324 magnetization       0.0570974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.75522759
  Ewald energy   TEWEN  =     -5870.02476837
  -Hartree energ DENC   =    -63806.74848815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20190386
  PAW double counting   =     84667.20784582   -92101.75222976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.87446304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95813044 eV

  energy without entropy =    -1003.95813044  energy(sigma->0) =    -1003.95813044


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


  average scaling for gradient   0.4755


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -88.1758       2 -54.1699       3 -52.7458       4 -54.7539       5 -54.9586
       6 -50.7936       7 -51.9263       8 -52.1993       9 -50.2341      10-103.8959
      11-104.7034      12-103.9475      13-105.4149      14-106.1219      15-104.6856
      16-105.4530      17-106.3239      18-105.7543      19-105.0541      20-105.3973
      21-105.3977      22-104.2016      23-105.4719      24 -85.2851      25 -85.7739
      26 -85.1803      27 -84.4012      28 -85.4438      29 -85.4445      30 -84.8197
      31 -84.0820      32 -86.6258      33 -85.3741      34 -85.1684      35 -84.0451
      36 -86.0415      37 -86.1525      38-126.3512      39-122.9511      40-125.6089
      41-124.9489      42-127.2544      43-125.9414      44-125.5814      45-123.2491
      46-122.4545      47-123.6583      48-125.1891      49-125.4623      50-125.4229
      51-125.3697      52-125.0203      53-126.3151      54-124.6092      55-124.4600
      56-124.0286      57-122.6994      58-126.2933      59-125.1807      60-126.4371
      61-125.6144      62-125.2273      63-123.6714      64-124.5303      65-124.7394
      66-125.4394      67-125.3630      68-125.7603      69-124.1099      70-125.4248
      71-127.4331      72-122.4979      73-126.2504      74-124.1890      75-123.1478
      76-124.9514      77-126.2961      78-126.5262      79-127.6325      80-122.5888
      81-125.9860      82-124.8000      83-124.2807      84-125.2421      85-123.8474
      86-124.7927      87-125.6703      88-125.3579      89-126.8656      90-124.2606
      91-125.2065      92-125.6150      93-123.0732      94-125.5906      95-126.7710
      96-125.8171      97-123.5654      98-124.2353      99-124.8103     100-125.4061
     101-124.4519     102-126.4962     103-126.8699     104-127.2580     105-122.2236
     106-123.9664     107-125.4923     108-125.4063     109-124.6006
 
 
 
 E-fermi :  -0.7501     XC(G=0):  -6.7270     alpha+bet : -6.1790

 Fermi energy:        -0.7501460921

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9070      1.00000
      2    -140.7070      1.00000
      3    -140.1177      1.00000
      4    -138.6788      1.00000
      5    -138.1320      1.00000
      6    -137.8641      1.00000
      7    -136.7290      1.00000
      8    -136.1642      1.00000
      9    -115.5267      1.00000
     10    -107.1476      1.00000
     11    -106.9468      1.00000
     12    -106.5793      1.00000
     13    -106.2975      1.00000
     14    -106.2723      1.00000
     15    -106.2382      1.00000
     16    -106.2222      1.00000
     17    -106.2185      1.00000
     18    -105.8758      1.00000
     19    -105.5265      1.00000
     20    -105.5095      1.00000
     21    -105.0236      1.00000
     22    -104.7700      1.00000
     23    -104.7156      1.00000
     24     -95.1694      1.00000
     25     -95.1396      1.00000
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    520       9.7724      0.00000
 Fermi energy:        -0.7501460921

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8125      1.00000
      2    -140.7069      1.00000
      3    -140.1177      1.00000
      4    -138.6788      1.00000
      5    -138.1320      1.00000
      6    -137.8641      1.00000
      7    -136.7290      1.00000
      8    -136.1642      1.00000
      9    -115.5231      1.00000
     10    -107.1476      1.00000
     11    -106.9468      1.00000
     12    -106.5792      1.00000
     13    -106.2975      1.00000
     14    -106.2723      1.00000
     15    -106.2382      1.00000
     16    -106.2222      1.00000
     17    -106.2185      1.00000
     18    -105.8758      1.00000
     19    -105.5265      1.00000
     20    -105.5095      1.00000
     21    -105.0236      1.00000
     22    -104.7700      1.00000
     23    -104.7156      1.00000
     24     -95.0345      1.00000
     25     -95.0170      1.00000
     26     -94.9509      1.00000
     27     -94.9497      1.00000
     28     -94.9223      1.00000
     29     -94.9091      1.00000
     30     -94.3533      1.00000
     31     -94.3379      1.00000
     32     -94.3128      1.00000
     33     -92.9525      1.00000
     34     -92.8900      1.00000
     35     -92.8342      1.00000
     36     -92.4194      1.00000
     37     -92.3161      1.00000
     38     -92.3060      1.00000
     39     -92.1589      1.00000
     40     -92.0429      1.00000
     41     -92.0378      1.00000
     42     -90.9516      1.00000
     43     -90.9445      1.00000
     44     -90.9346      1.00000
     45     -90.3896      1.00000
     46     -90.3790      1.00000
     47     -90.3709      1.00000
     48     -71.5623      1.00000
     49     -71.3728      1.00000
     50     -71.3486      1.00000
     51     -66.9043      1.00000
     52     -66.8720      1.00000
     53     -66.8533      1.00000
     54     -66.7087      1.00000
     55     -66.6667      1.00000
     56     -66.6480      1.00000
     57     -66.3384      1.00000
     58     -66.3086      1.00000
     59     -66.2752      1.00000
     60     -66.0574      1.00000
     61     -66.0547      1.00000
     62     -66.0143      1.00000
     63     -66.0042      1.00000
     64     -66.0019      1.00000
     65     -65.9921      1.00000
     66     -65.9865      1.00000
     67     -65.9777      1.00000
     68     -65.9733      1.00000
     69     -65.9730      1.00000
     70     -65.9568      1.00000
     71     -65.9433      1.00000
     72     -65.9364      1.00000
     73     -65.9085      1.00000
     74     -65.8888      1.00000
     75     -65.6430      1.00000
     76     -65.6186      1.00000
     77     -65.5507      1.00000
     78     -65.3097      1.00000
     79     -65.2615      1.00000
     80     -65.2566      1.00000
     81     -65.2324      1.00000
     82     -65.2238      1.00000
     83     -65.1915      1.00000
     84     -64.7979      1.00000
     85     -64.7590      1.00000
     86     -64.6995      1.00000
     87     -64.5325      1.00000
     88     -64.5032      1.00000
     89     -64.4891      1.00000
     90     -64.4602      1.00000
     91     -64.4512      1.00000
     92     -64.3931      1.00000
     93     -25.9192      1.00000
     94     -25.8879      1.00000
     95     -25.3831      1.00000
     96     -25.0732      1.00000
     97     -24.9496      1.00000
     98     -24.7666      1.00000
     99     -24.7652      1.00000
    100     -24.7585      1.00000
    101     -24.6438      1.00000
    102     -24.5176      1.00000
    103     -24.0173      1.00000
    104     -24.0141      1.00000
    105     -23.8045      1.00000
    106     -23.6889      1.00000
    107     -23.5865      1.00000
    108     -23.4805      1.00000
    109     -23.4558      1.00000
    110     -23.3508      1.00000
    111     -23.1923      1.00000
    112     -23.1073      1.00000
    113     -23.0617      1.00000
    114     -23.0486      1.00000
    115     -22.9683      1.00000
    116     -22.8627      1.00000
    117     -22.7949      1.00000
    118     -22.7846      1.00000
    119     -22.6238      1.00000
    120     -22.5565      1.00000
    121     -22.5175      1.00000
    122     -22.4914      1.00000
    123     -22.4200      1.00000
    124     -22.2986      1.00000
    125     -22.2848      1.00000
    126     -22.1601      1.00000
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    128     -22.1018      1.00000
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    131     -21.9678      1.00000
    132     -21.9598      1.00000
    133     -21.9024      1.00000
    134     -21.8771      1.00000
    135     -21.7409      1.00000
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    139     -21.4889      1.00000
    140     -21.4511      1.00000
    141     -21.3500      1.00000
    142     -21.1535      1.00000
    143     -21.1360      1.00000
    144     -21.0898      1.00000
    145     -21.0382      1.00000
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    147     -20.9325      1.00000
    148     -20.9085      1.00000
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    150     -20.8136      1.00000
    151     -20.5354      1.00000
    152     -20.3518      1.00000
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    156     -19.8508      1.00000
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    160     -19.0849      1.00000
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    169     -12.7893      1.00000
    170     -12.4794      1.00000
    171     -12.3612      1.00000
    172     -12.2712      1.00000
    173     -12.0257      1.00000
    174     -11.9084      1.00000
    175     -11.5994      1.00000
    176     -11.5221      1.00000
    177     -11.4316      1.00000
    178     -11.1764      1.00000
    179     -11.1397      1.00000
    180     -11.0489      1.00000
    181     -10.7860      1.00000
    182     -10.5712      1.00000
    183     -10.5136      1.00000
    184     -10.4521      1.00000
    185     -10.4356      1.00000
    186     -10.2477      1.00000
    187     -10.2064      1.00000
    188     -10.0918      1.00000
    189      -9.9441      1.00000
    190      -9.8397      1.00000
    191      -9.7690      1.00000
    192      -9.7276      1.00000
    193      -9.6650      1.00000
    194      -9.6234      1.00000
    195      -9.5193      1.00000
    196      -9.4639      1.00000
    197      -9.3804      1.00000
    198      -9.3279      1.00000
    199      -9.2050      1.00000
    200      -9.1215      1.00000
    201      -9.0649      1.00000
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    203      -8.9163      1.00000
    204      -8.8534      1.00000
    205      -8.7838      1.00000
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    207      -8.6961      1.00000
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    212      -8.3088      1.00000
    213      -8.2904      1.00000
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    216      -8.0789      1.00000
    217      -8.0439      1.00000
    218      -8.0112      1.00000
    219      -7.9391      1.00000
    220      -7.9027      1.00000
    221      -7.8744      1.00000
    222      -7.7991      1.00000
    223      -7.7039      1.00000
    224      -7.6336      1.00000
    225      -7.5814      1.00000
    226      -7.5263      1.00000
    227      -7.4802      1.00000
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    229      -7.3351      1.00000
    230      -7.2684      1.00000
    231      -7.2449      1.00000
    232      -7.2023      1.00000
    233      -7.1423      1.00000
    234      -7.1171      1.00000
    235      -7.0552      1.00000
    236      -7.0170      1.00000
    237      -6.9556      1.00000
    238      -6.9074      1.00000
    239      -6.8368      1.00000
    240      -6.7435      1.00000
    241      -6.7147      1.00000
    242      -6.6472      1.00000
    243      -6.6018      1.00000
    244      -6.5476      1.00000
    245      -6.5022      1.00000
    246      -6.4664      1.00000
    247      -6.4353      1.00000
    248      -6.4098      1.00000
    249      -6.3642      1.00000
    250      -6.3063      1.00000
    251      -6.2859      1.00000
    252      -6.2327      1.00000
    253      -6.2160      1.00000
    254      -6.1632      1.00000
    255      -6.1339      1.00000
    256      -6.1078      1.00000
    257      -6.0824      1.00000
    258      -6.0760      1.00000
    259      -6.0302      1.00000
    260      -5.9695      1.00000
    261      -5.9321      1.00000
    262      -5.8768      1.00000
    263      -5.8575      1.00000
    264      -5.8365      1.00000
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    267      -5.7079      1.00000
    268      -5.6750      1.00000
    269      -5.6534      1.00000
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    271      -5.6199      1.00000
    272      -5.5814      1.00000
    273      -5.5393      1.00000
    274      -5.5172      1.00000
    275      -5.5072      1.00000
    276      -5.4855      1.00000
    277      -5.4753      1.00000
    278      -5.4543      1.00000
    279      -5.4086      1.00000
    280      -5.3800      1.00000
    281      -5.3540      1.00000
    282      -5.3350      1.00000
    283      -5.3121      1.00000
    284      -5.2802      1.00000
    285      -5.2627      1.00000
    286      -5.2268      1.00000
    287      -5.1975      1.00000
    288      -5.1681      1.00000
    289      -5.1375      1.00000
    290      -5.1164      1.00000
    291      -5.0897      1.00000
    292      -5.0406      1.00000
    293      -4.9961      1.00000
    294      -4.9696      1.00000
    295      -4.9508      1.00000
    296      -4.9233      1.00000
    297      -4.9117      1.00000
    298      -4.8873      1.00000
    299      -4.8674      1.00000
    300      -4.8415      1.00000
    301      -4.8174      1.00000
    302      -4.7873      1.00000
    303      -4.7519      1.00000
    304      -4.7306      1.00000
    305      -4.6979      1.00000
    306      -4.6417      1.00000
    307      -4.5931      1.00000
    308      -4.5754      1.00000
    309      -4.5583      1.00000
    310      -4.4885      1.00000
    311      -4.4833      1.00000
    312      -4.4338      1.00000
    313      -4.3867      1.00000
    314      -4.3798      1.00000
    315      -4.3381      1.00000
    316      -4.3275      1.00000
    317      -4.2865      1.00000
    318      -4.2475      1.00000
    319      -4.2348      1.00000
    320      -4.2247      1.00000
    321      -4.1883      1.00000
    322      -4.1477      1.00000
    323      -4.1376      1.00000
    324      -4.1337      1.00000
    325      -4.0989      1.00000
    326      -4.0979      1.00000
    327      -4.0882      1.00000
    328      -4.0518      1.00000
    329      -4.0041      1.00000
    330      -3.9773      1.00000
    331      -3.9541      1.00000
    332      -3.8763      1.00000
    333      -3.8454      1.00000
    334      -3.8121      1.00000
    335      -3.7872      1.00000
    336      -3.7630      1.00000
    337      -3.7372      1.00000
    338      -3.7275      1.00000
    339      -3.6785      1.00000
    340      -3.6584      1.00000
    341      -3.6528      1.00000
    342      -3.6148      1.00000
    343      -3.5803      1.00000
    344      -3.5258      1.00000
    345      -3.4909      1.00000
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    348      -3.3720      1.00000
    349      -3.3284      1.00000
    350      -3.3039      1.00000
    351      -3.2605      1.00000
    352      -3.1192      1.00000
    353      -3.0918      1.00000
    354      -3.0872      1.00000
    355      -3.0502      1.00000
    356      -2.9836      1.00000
    357      -2.9520      1.00000
    358      -2.9356      1.00000
    359      -2.8966      1.00000
    360      -2.8788      1.00000
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    364      -2.7630      1.00000
    365      -2.7183      1.00000
    366      -2.6594      1.00000
    367      -2.6489      1.00000
    368      -2.5768      1.00000
    369      -2.4931      1.00000
    370      -2.4657      1.00000
    371      -2.3787      1.00000
    372      -2.2561      1.00000
    373      -2.1866      1.00000
    374      -2.0373      1.00000
    375      -1.9282      1.00000
    376      -1.8861      1.00000
    377      -1.8097      1.00000
    378      -1.7379      1.00000
    379      -1.7083      1.00000
    380      -1.6281      1.00000
    381      -1.4768      1.00000
    382      -1.4167      1.00000
    383      -1.4137      1.00000
    384      -1.2151      1.00000
    385      -1.0703      1.00000
    386       0.3465      0.00000
    387       3.2213      0.00000
    388       3.6940      0.00000
    389       4.1258      0.00000
    390       4.3129      0.00000
    391       4.5490      0.00000
    392       4.6983      0.00000
    393       4.7737      0.00000
    394       4.8466      0.00000
    395       4.9340      0.00000
    396       5.1036      0.00000
    397       5.2503      0.00000
    398       5.3143      0.00000
    399       5.3463      0.00000
    400       5.4027      0.00000
    401       5.4880      0.00000
    402       5.5228      0.00000
    403       5.6153      0.00000
    404       5.6885      0.00000
    405       5.7577      0.00000
    406       5.8275      0.00000
    407       5.9294      0.00000
    408       5.9373      0.00000
    409       6.0078      0.00000
    410       6.0576      0.00000
    411       6.1158      0.00000
    412       6.1332      0.00000
    413       6.1742      0.00000
    414       6.2373      0.00000
    415       6.3190      0.00000
    416       6.3656      0.00000
    417       6.3971      0.00000
    418       6.4771      0.00000
    419       6.5297      0.00000
    420       6.5760      0.00000
    421       6.5963      0.00000
    422       6.6342      0.00000
    423       6.6883      0.00000
    424       6.6976      0.00000
    425       6.7159      0.00000
    426       6.7426      0.00000
    427       6.8154      0.00000
    428       6.8860      0.00000
    429       6.9154      0.00000
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    431       6.9643      0.00000
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    452       7.6801      0.00000
    453       7.7028      0.00000
    454       7.7265      0.00000
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    480       8.4663      0.00000
    481       8.4697      0.00000
    482       8.4884      0.00000
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    485       8.5671      0.00000
    486       8.6105      0.00000
    487       8.7000      0.00000
    488       8.7207      0.00000
    489       8.7504      0.00000
    490       8.7762      0.00000
    491       8.7850      0.00000
    492       8.8348      0.00000
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    509       9.4180      0.00000
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    511       9.4652      0.00000
    512       9.5025      0.00000
    513       9.5729      0.00000
    514       9.5947      0.00000
    515       9.6305      0.00000
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    518       9.7073      0.00000
    519       9.7679      0.00000
    520       9.8118      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.895  16.358 -16.498   0.148  -0.016  -0.024   0.130  -0.014
 16.358   3.732  -6.555  -0.021   0.003   0.003  -0.018   0.003
-16.498  -6.555  15.568   0.029  -0.009  -0.014   0.013  -0.002
  0.148  -0.021   0.029 -74.280  -0.011  -0.009 -64.734  -0.004
 -0.016   0.003  -0.009  -0.011 -74.288  -0.003  -0.004 -64.762
 -0.024   0.003  -0.014  -0.009  -0.003 -74.268  -0.002  -0.001
  0.130  -0.018   0.013 -64.734  -0.004  -0.002 -56.470   0.000
 -0.014   0.003  -0.002  -0.004 -64.762  -0.001   0.000 -56.509
 -0.022   0.003  -0.006  -0.002  -0.001 -64.743   0.003   0.000
  0.080  -0.015  -0.002   7.829  -0.049  -0.056   4.348  -0.054
 -0.015   0.002   0.020  -0.049   8.012  -0.015  -0.054   4.551
 -0.013   0.007   0.014  -0.056  -0.015   8.015  -0.061  -0.017
 -0.003   0.027  -0.017  -0.022  -0.004   0.116  -0.020  -0.004
 -0.006   0.023  -0.016  -0.016   0.115  -0.004  -0.014   0.101
 -0.015  -0.025   0.019  -0.069  -0.011   0.009  -0.061  -0.008
 -0.002   0.007  -0.002  -0.004  -0.012  -0.009  -0.004  -0.009
 -0.004  -0.044   0.036  -0.119   0.004  -0.005  -0.104   0.004
  0.060  -0.011  -0.105   0.009  -0.002  -0.086   0.010  -0.001
  0.055  -0.010  -0.090   0.008  -0.086  -0.002   0.009  -0.077
 -0.046   0.011   0.107   0.048   0.012  -0.005   0.043   0.012
  0.019  -0.002  -0.033  -0.002   0.010   0.009  -0.001   0.010
 -0.091   0.020   0.169   0.083   0.001   0.010   0.075   0.000
 -0.103  -0.042   0.045  -0.003   0.006   0.047   0.001   0.006
 -0.091  -0.035   0.038  -0.004   0.048   0.006  -0.001   0.038
  0.095   0.042  -0.048  -0.022  -0.016   0.005  -0.017  -0.015
 -0.030  -0.013   0.013   0.006  -0.013  -0.013   0.006  -0.011
  0.167   0.066  -0.076  -0.039  -0.005  -0.019  -0.031  -0.005
 -0.003   0.001   0.008  -0.037  -0.003   0.011  -0.026  -0.002
 -0.005  -0.001   0.012   0.008   0.012   0.011   0.006   0.008
 -0.002   0.000   0.007  -0.032   0.010  -0.006  -0.022   0.006
  0.002   0.001  -0.006  -0.014  -0.020  -0.004  -0.010  -0.014
  0.001   0.000  -0.003  -0.006   0.003  -0.009  -0.004   0.002
  0.004   0.001  -0.007  -0.018  -0.021   0.001  -0.012  -0.015
  0.006   0.001  -0.014  -0.025  -0.003  -0.028  -0.018  -0.002
  0.004   0.000  -0.007   0.052   0.008  -0.001   0.058   0.007
  0.009   0.006  -0.001  -0.013  -0.009  -0.007  -0.013  -0.014
  0.004   0.001  -0.005   0.048   0.000   0.009   0.052  -0.006
 -0.005  -0.003   0.000   0.021   0.023   0.006   0.023   0.029
 -0.002  -0.002  -0.001   0.009  -0.000   0.012   0.010  -0.003
 -0.007  -0.005  -0.000   0.026   0.019   0.004   0.028   0.026
 -0.012  -0.008  -0.000   0.038   0.007   0.025   0.041   0.006
 pseudopotential strength for first ion, spin component:           2
-79.895  16.357 -16.497   0.147  -0.016  -0.022   0.129  -0.014
 16.357   3.732  -6.554  -0.021   0.003   0.002  -0.018   0.003
-16.497  -6.554  15.574   0.028  -0.009  -0.013   0.012  -0.002
  0.147  -0.021   0.028 -74.278  -0.009  -0.010 -64.733  -0.003
 -0.016   0.003  -0.009  -0.009 -74.288  -0.004  -0.003 -64.761
 -0.022   0.002  -0.013  -0.010  -0.004 -74.263  -0.003  -0.001
  0.129  -0.018   0.012 -64.733  -0.003  -0.003 -56.468   0.001
 -0.014   0.003  -0.002  -0.003 -64.761  -0.001   0.001 -56.508
 -0.020   0.002  -0.005  -0.003  -0.001 -64.739   0.002   0.000
  0.079  -0.015  -0.004   7.833  -0.048  -0.059   4.351  -0.053
 -0.015   0.002   0.020  -0.048   8.013  -0.017  -0.053   4.551
 -0.011   0.008   0.014  -0.059  -0.017   8.015  -0.065  -0.019
 -0.005   0.029  -0.020  -0.019  -0.003   0.116  -0.018  -0.003
 -0.005   0.023  -0.015  -0.016   0.115  -0.003  -0.014   0.100
 -0.017  -0.025   0.019  -0.069  -0.011   0.008  -0.061  -0.008
 -0.003   0.008  -0.004  -0.003  -0.011  -0.008  -0.003  -0.009
 -0.003  -0.044   0.034  -0.118   0.004  -0.005  -0.103   0.004
  0.063  -0.012  -0.105   0.005  -0.003  -0.087   0.007  -0.002
  0.053  -0.010  -0.091   0.007  -0.086  -0.003   0.009  -0.077
 -0.045   0.011   0.107   0.048   0.012  -0.004   0.043   0.012
  0.020  -0.003  -0.034  -0.003   0.009   0.009  -0.002   0.008
 -0.092   0.020   0.168   0.082   0.001   0.010   0.074  -0.000
 -0.108  -0.042   0.045   0.002   0.006   0.048   0.005   0.007
 -0.090  -0.036   0.038  -0.004   0.048   0.006  -0.001   0.038
  0.094   0.042  -0.048  -0.022  -0.016   0.004  -0.017  -0.015
 -0.032  -0.014   0.013   0.006  -0.011  -0.012   0.007  -0.010
  0.165   0.066  -0.074  -0.038  -0.004  -0.019  -0.030  -0.005
 -0.003   0.001   0.009  -0.035  -0.002   0.013  -0.024  -0.001
 -0.005  -0.001   0.012   0.008   0.013   0.012   0.006   0.009
 -0.002   0.000   0.007  -0.032   0.010  -0.007  -0.022   0.006
  0.002   0.001  -0.006  -0.015  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.003  -0.007   0.003  -0.009  -0.005   0.002
  0.003   0.001  -0.007  -0.017  -0.021   0.002  -0.012  -0.014
  0.006   0.001  -0.015  -0.026  -0.003  -0.029  -0.018  -0.002
  0.004   0.001  -0.007   0.045   0.005  -0.004   0.051   0.004
  0.009   0.006  -0.001  -0.014  -0.010  -0.011  -0.015  -0.015
  0.004   0.001  -0.006   0.048  -0.000   0.010   0.052  -0.007
 -0.004  -0.003  -0.000   0.022   0.025   0.007   0.023   0.030
 -0.002  -0.002  -0.001   0.010   0.000   0.013   0.011  -0.002
 -0.007  -0.005  -0.001   0.023   0.018   0.003   0.025   0.026
 -0.012  -0.009  -0.000   0.037   0.007   0.030   0.041   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.001   0.004   0.002   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.001   1.009   0.003  -0.301   0.112   0.082   0.321  -0.122  -0.091  -0.008   0.003   0.002  -0.229  -0.191   0.233  -0.066
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.301  -0.001   4.216   0.438   0.509  -2.394  -0.471  -0.546   0.057   0.010   0.012  -0.122  -0.076  -0.003  -0.067
  0.000   0.112   0.000   0.438   2.344   0.148  -0.471  -0.385  -0.160   0.010   0.011   0.003  -0.035   0.040   0.040   0.024
  0.000   0.082   0.001   0.509   0.148   2.451  -0.546  -0.160  -0.500   0.012   0.003   0.014   0.072  -0.027  -0.011   0.042
 -0.002   0.321   0.001  -2.394  -0.471  -0.546   2.588   0.505   0.585  -0.061  -0.011  -0.013   0.132   0.082   0.004   0.073
 -0.000  -0.122  -0.000  -0.471  -0.385  -0.160   0.505   0.433   0.172  -0.011  -0.011  -0.004   0.038  -0.044  -0.043  -0.027
 -0.000  -0.091  -0.001  -0.546  -0.160  -0.500   0.585   0.172   0.559  -0.014  -0.004  -0.014  -0.078   0.029   0.012  -0.045
  0.000  -0.008  -0.000   0.057   0.010   0.012  -0.061  -0.011  -0.014   0.001   0.000   0.000  -0.004  -0.003  -0.001  -0.002
  0.000   0.003   0.000   0.010   0.011   0.003  -0.011  -0.011  -0.004   0.000   0.000   0.000  -0.001   0.002   0.001   0.001
  0.000   0.002   0.000   0.012   0.003   0.014  -0.013  -0.004  -0.014   0.000   0.000   0.000   0.003  -0.001  -0.001   0.001
 -0.001  -0.229   0.001  -0.122  -0.035   0.072   0.132   0.038  -0.078  -0.004  -0.001   0.003   1.982  -0.034   0.044  -0.012
 -0.001  -0.191   0.001  -0.076   0.040  -0.027   0.082  -0.044   0.029  -0.003   0.002  -0.001  -0.034   1.995   0.041  -0.005
  0.001   0.233  -0.001  -0.003   0.040  -0.011   0.004  -0.043   0.012  -0.001   0.001  -0.001   0.044   0.041   1.967   0.014
 -0.000  -0.066   0.000  -0.067   0.024   0.042   0.073  -0.027  -0.045  -0.002   0.001   0.001  -0.012  -0.005   0.014   2.002
  0.002   0.367  -0.002  -0.046   0.021   0.043   0.051  -0.023  -0.047  -0.003   0.001   0.002   0.063   0.057  -0.075   0.015
 -0.001   0.060   0.000   0.034   0.017  -0.001  -0.037  -0.018   0.001   0.001   0.000  -0.000  -0.017   0.008  -0.010   0.001
 -0.001   0.050   0.000   0.019   0.002   0.017  -0.021  -0.002  -0.018   0.001  -0.000   0.000   0.008  -0.019  -0.012  -0.001
  0.001  -0.062  -0.000   0.042   0.001  -0.005  -0.046  -0.002   0.005   0.001   0.000  -0.000  -0.010  -0.012  -0.006  -0.003
 -0.000   0.019   0.000   0.021   0.012   0.011  -0.023  -0.014  -0.012   0.001   0.000   0.000   0.001  -0.001  -0.003  -0.012
  0.001  -0.103  -0.001   0.085   0.002   0.000  -0.094  -0.002  -0.001   0.002   0.000   0.000  -0.016  -0.014   0.018  -0.002
 -0.000   0.008   0.000   0.005   0.002   0.001  -0.005  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.001   0.000
 -0.000   0.007   0.000   0.002   0.001   0.002  -0.003  -0.000  -0.002   0.000   0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.009  -0.000   0.006   0.000  -0.001  -0.006  -0.000   0.001   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
 -0.000   0.003   0.000   0.003   0.002   0.002  -0.003  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.014  -0.000   0.012   0.000   0.000  -0.013  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002  -0.000
  0.000  -0.028  -0.000   0.097   0.012  -0.001  -0.093  -0.013  -0.005   0.002   0.000   0.000  -0.011  -0.005   0.006  -0.002
  0.001  -0.007  -0.000  -0.034  -0.023  -0.023   0.035   0.019   0.020  -0.001  -0.000  -0.000  -0.005  -0.003   0.002  -0.004
  0.000  -0.019  -0.000   0.083  -0.004   0.018  -0.080  -0.001  -0.017   0.002  -0.000   0.000  -0.003  -0.006   0.001  -0.000
 -0.000   0.001   0.000   0.050   0.030   0.015  -0.049  -0.025  -0.015   0.001   0.001   0.000   0.000   0.003  -0.005   0.003
 -0.000  -0.002   0.000   0.017  -0.003   0.013  -0.017   0.001  -0.011   0.000  -0.000   0.000   0.002   0.001  -0.004  -0.005
 -0.001  -0.005  -0.000   0.054   0.033   0.008  -0.054  -0.027  -0.010   0.001   0.001   0.000  -0.000   0.003  -0.000  -0.008
 -0.001  -0.002   0.000   0.078   0.015   0.050  -0.077  -0.016  -0.043   0.002   0.000   0.001   0.006  -0.000   0.002  -0.002
  0.000  -0.001  -0.000   0.009   0.001  -0.002  -0.006  -0.001  -0.001   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003  -0.003  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.000  -0.001  -0.000   0.008  -0.002   0.002  -0.005  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001   0.002   0.000
 -0.000   0.000   0.000   0.004   0.004   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.000
 -0.000  -0.000  -0.000   0.002  -0.001   0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000  -0.001
 -0.000   0.000   0.000   0.007   0.001   0.006  -0.005  -0.001  -0.002   0.000   0.000   0.000  -0.002  -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   0.009  -0.000   0.010   0.002   0.002  -0.011  -0.002  -0.002   0.000   0.000   0.000   0.008   0.000  -0.001   0.004
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.010  -0.000   0.015   0.003   0.002  -0.016  -0.003  -0.002   0.000   0.000   0.000   0.009   0.000  -0.001   0.004
  0.000   0.002  -0.000   0.003   0.000  -0.000  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
  0.000   0.002  -0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.000  -0.011   0.000  -0.016  -0.003  -0.002   0.017   0.003   0.003  -0.000  -0.000  -0.000  -0.010  -0.000   0.001  -0.004
 -0.000  -0.002   0.000  -0.003  -0.000   0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.002
 -0.000  -0.002   0.000  -0.002   0.000   0.001   0.003   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   0.008  -0.000   0.009   0.001   0.001  -0.010  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.001   0.002
 -0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.004  -0.000   0.004   0.001   0.000  -0.004  -0.002  -0.000   0.000   0.000   0.000   0.002   0.000  -0.000   0.001
  0.000   0.003  -0.000   0.003   0.001   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000   0.001   0.001  -0.001   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  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2517: real time      0.2523
    STRESS:  cpu time      2.6471: real time      2.6533
    FORCOR:  cpu time      0.4184: real time      0.4193
    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  1005.75523  1005.75523  1005.75523
  Ewald    1464.20861 -1463.63761 -5870.94015  -977.68814   656.84928 -1810.92096
  Hartree 24256.56687 21610.41729 17939.77051  -983.55657   532.34711 -1841.42600
  E(xc)   -4578.87997 -4578.88604 -4577.55984    -0.12778     0.16583    -0.32044
  Local  -41124.40259-35532.78870-27475.92449  1967.18778 -1182.61976  3655.78828
  n-local   451.89714   437.36290   420.54694     2.95784    -2.30470     2.21047
  augment  3757.08726  3750.12148  3759.30677    -1.88436    -1.73397    -1.30762
  Kinetic 14767.92871 14771.48717 14798.52156    -6.87208    -2.59516    -3.95925
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16127    -0.16828    -0.52348     0.01669     0.10863     0.06446
  in kB       0.11353    -0.11846    -0.36851     0.01175     0.07647     0.04538
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2275.94
      direct lattice vectors                 reciprocal lattice vectors
    13.953512712  0.117962346  0.150635429     0.071320149  0.041825811 -0.000667031
    -6.871198582 11.714960063 -0.100744200    -0.000721186  0.084940414  0.000287524
     0.156320292 -0.045576182 13.856209191    -0.000780588  0.000162873  0.072179153

  length of vectors
    13.954824368 13.581745419 13.857165885     0.082682568  0.084943962  0.072183558


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.457E+03 0.109E+03 -.962E+03   0.459E+03 -.981E+02 0.961E+03   -.144E+01 -.105E+02 0.640E+00
   0.243E+03 -.489E+02 0.286E+03   -.241E+03 0.535E+02 -.279E+03   -.216E+01 -.468E+01 -.643E+01
   -.148E+02 -.284E+03 -.244E+03   0.159E+02 0.293E+03 0.251E+03   -.109E+01 -.893E+01 -.742E+01
   -.981E+02 -.207E+03 0.192E+03   0.101E+03 0.212E+03 -.191E+03   -.302E+01 -.454E+01 -.108E+01
   0.882E+03 0.606E+03 0.571E+02   -.889E+03 -.613E+03 -.636E+02   0.656E+01 0.745E+01 0.650E+01
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 -----------------------------------------------------------------------------------------------
   0.100E+02 0.500E+02 0.124E+02   -.632E-12 0.995E-13 0.377E-12   -.996E+01 -.498E+02 -.126E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.34429      3.91553      7.27967         0.031824      0.057864     -0.014061
     -1.21486      2.60921     12.20077         0.015215     -0.000754     -0.002282
     -1.54344      2.69816      1.43865        -0.012774     -0.002368      0.029100
      3.27651      7.78264      7.66490         0.024050      0.030531     -0.019043
      3.20126      2.86881      5.85265         0.043228     -0.009519      0.066153
     -1.22050     10.48743     10.67755        -0.014149      0.044973     -0.029340
      5.26917      9.18308      1.59494         0.008434      0.021971      0.002014
      8.43651      1.46944      3.03303         0.027954      0.010799      0.001035
      8.75550      8.96782     12.56679        -0.023657      0.013707     -0.005490
     -3.72981     11.48834     12.46988         0.014051      0.016338      0.014662
      5.68669      8.92408     12.37340         0.002643     -0.013117     -0.003845
      8.42995      9.20763      1.64314         0.027143     -0.017376     -0.018152
      1.50955      2.68602      1.62573        -0.009027     -0.014562     -0.007107
     -1.29207      5.16744      7.48088         0.003192      0.025803      0.007735
      9.91073      4.15471      3.19054         0.015734      0.006078     -0.010517
      5.49543      1.32730      2.83085        -0.013703     -0.026320      0.033629
      1.78115      5.17949     10.79935        -0.010335     -0.002716      0.018099
      8.68621      1.23687      6.08382        -0.024040     -0.009892      0.008920
     -1.30453     10.51269      7.71559        -0.013098      0.014422     -0.012015
      5.44046      6.72822      3.39373         0.030705      0.019820      0.005595
      1.83521     10.52733     10.79037        -0.014183     -0.020313     -0.000665
     -2.72618      7.83872     10.54801         0.029685     -0.000067     -0.021794
      8.73522      6.61983      6.34956         0.003124      0.012245      0.000069
     -1.27926      5.14577     10.70113        -0.005042      0.004763     -0.020587
      5.64224      1.21864      6.06412        -0.005718     -0.001380     -0.004130
      5.81973      6.81453      6.64464        -0.021524     -0.006735      0.015248
     -2.80325      7.75173      7.46337         0.009801      0.006522      0.007151
      3.86620      3.98438      2.99267        -0.044397      0.005999     -0.046535
      3.29052      7.81989     10.83441        -0.105059     -0.009544     -0.023567
     10.22501      4.01111      6.32589         0.007329     -0.001825      0.013794
      3.03822      0.06248      1.78295        -0.034957     -0.017519      0.002574
      1.80990      5.12280      7.54862        -0.027176      0.025069     -0.069832
      1.81468     10.36554      7.59788         0.016771     -0.007506      0.006741
      1.82324      2.50966     12.24811        -0.008150     -0.004484      0.005486
      8.43621      6.65492      3.19379         0.012476     -0.001221     -0.018388
      4.30217     11.76000     12.17129         0.047894     -0.023460      0.004392
     10.89398      0.23895      1.44747        -0.012588     -0.037944     -0.002790
     12.12976      1.13360      1.54820         0.003418      0.008302      0.001485
     -1.35436      8.88124     10.41017        -0.023495     -0.037799     -0.007790
      0.12380      5.34826     11.27814         0.021418     -0.006794      0.028076
     -1.71963      6.75966      6.98001         0.002863     -0.029192     -0.024126
      2.53068      6.42550      7.06773         0.006827     -0.008329     -0.004937
      6.99491      1.57696      6.65179         0.096474      0.004001      0.031137
      5.28100     10.65473     11.96628        -0.030241      0.013627      0.005976
      6.76341      9.69161      1.76033        -0.003615      0.022427      0.002397
     -5.10122     10.47633     12.53557        -0.004132     -0.036374     -0.002827
      8.59561      3.04690      3.15550        -0.004951     -0.017998     -0.007468
      5.60008      5.64303      7.57417        -0.094126      0.004003      0.055820
      4.79222      2.91123      2.45739        -0.043625      0.074346     -0.019118
      2.42077      8.95279     11.32631         0.009411     -0.011946      0.002118
      0.36134     10.13740      7.27759        -0.021904     -0.016646     -0.006273
      9.26803      5.04614      6.95521         0.009098     -0.005310      0.012317
      0.32047      2.30771     11.77551        -0.005280     -0.020354     -0.016303
      2.12696      1.20597      2.28713        -0.025739      0.030771      0.035269
      7.00382      6.38970      2.70279        -0.005153     -0.011753     -0.015832
     11.22385      3.52384      2.30375        -0.012404     -0.002995     -0.012234
     -2.31486     11.00087     11.70319         0.005017     -0.009956      0.012582
     -1.81479      3.76765     11.23381        -0.002987     -0.021268      0.008579
     11.58788      4.06034      7.04674        -0.023782     -0.006304      0.000182
      4.80049      7.91532      7.15685         0.000161      0.050623     -0.029612
     -1.77765     11.61162      6.39598        -0.002775     -0.049045      0.012442
      4.73748      8.00799     11.16606         0.095366      0.004687      0.033196
      4.78733      8.16451      2.73629         0.030013      0.017444      0.020950
      4.33033      0.07813      2.61088         0.047339      0.019618      0.022149
     -4.00314      7.66782      6.52810        -0.052792     -0.005816     -0.030195
      2.36448      3.72235     11.49988        -0.015663     -0.012830      0.014059
      2.50153      3.95505      2.33937         0.051880      0.010388      0.032734
      3.04602     11.70187     11.35350        -0.016140     -0.011658     -0.010094
      8.81630      8.10423      2.98193        -0.004364     -0.001721      0.003409
      2.39772     11.56280      6.88198        -0.004135      0.007324     -0.007508
      2.62257      3.92651      6.97428         0.011887      0.029179      0.029388
     -4.08854      8.30416     11.39945        -0.000931     -0.008232     -0.002740
      9.68259      0.87706      2.05567        -0.042127      0.002285      0.027753
     -0.11833      2.90287      2.07746        -0.024498     -0.015973      0.032358
      0.25936     10.84022     11.24322         0.018912     -0.006268      0.009784
     -2.21170      6.22087     11.14634        -0.000555      0.000230      0.014790
      0.42133      5.03673      6.97593         0.061287      0.016620      0.004684
      2.54102      9.07610      7.04950         0.008260     -0.007818     -0.010737
      4.58511      2.31195      6.68599        -0.005189      0.050272      0.012048
      7.28483      8.58638     12.01491         0.026125     -0.007539     -0.013666
      4.28683     10.58533      1.90635         0.006459     -0.012782      0.014722
      2.59019      1.30407     11.82451         0.001759     -0.004953     -0.011272
      9.41832      5.69678      2.52385         0.002707      0.000773     -0.006857
      7.21718      7.36445      6.85756         0.029846     -0.024948      0.019685
      7.08506      1.04828      2.29414        -0.034129      0.022930     -0.029024
     -2.26282      9.15370      7.33304         0.004990      0.011575     -0.000893
      2.76177      6.48864     11.33807        -0.004693     -0.013361     -0.001371
      4.44551      5.36086      2.92375        -0.039230     -0.028197     -0.036092
     11.85186      1.40542     11.99684        -0.021015     -0.039094      0.010762
     -4.51695     10.45916      1.90132         0.010528     -0.001433      0.005554
      9.64174      2.61282      6.53087         0.006631      0.022434      0.012563
     -1.37695      3.03706     13.70892         0.023211     -0.007101     -0.009247
     -1.39915     11.24022      9.23313         0.001985     -0.005067      0.011911
     -1.17494      4.98025      9.19607         0.011850      0.013686      0.010217
      3.15054      7.73144      9.25949         0.018247      0.004083     -0.011648
      5.55259      1.47096      4.59687         0.011251      0.034623     -0.113888
      4.86631      8.77311      0.09865         0.020381     -0.006677      0.010463
      3.41036      0.35781      0.33984        -0.017303      0.020270     -0.025053
     10.47351      4.31408      4.85955        -0.005441      0.002450      0.021791
      5.47222      6.58888      5.17815         0.014128     -0.029026     -0.022212
     -3.20899      7.39528      8.88091         0.000255     -0.016195      0.021911
      1.88854      5.04040      9.04565        -0.006301      0.018281      0.016317
      3.63634      3.71736      4.55839         0.038213      0.051196     -0.081912
     10.66374      0.08385     13.77242        -0.008591     -0.021019      0.010777
      8.82052      8.40320      0.19208        -0.011888     -0.004610      0.022146
      8.64748      0.75691      4.45300        -0.023550      0.003475     -0.011999
      2.13459     10.45806      9.06783        -0.002295     -0.014689      0.008503
      1.80191      2.78150     13.73825        -0.029205     -0.042571     -0.009447
      8.44805      6.32828      4.69078        -0.005630     -0.018562      0.017112
 -----------------------------------------------------------------------------------
    total drift:                                0.039762      0.166384     -0.240151


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.95813044 eV

  energy  without entropy=    -1003.95813044  energy(sigma->0) =    -1003.95813044
 
 d Force = 0.3629905E-02[ 0.274E-02, 0.452E-02]  d Energy = 0.3767057E-02-0.137E-03
 d Force =-0.1834542E+01[-0.181E+01,-0.186E+01]  d Ewald  =-0.5302423E+00-0.130E+01


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


    POTLOK:  cpu time      2.2406: real time      2.2459


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


 stress matrix after NEB project (eV)
      0.16127      0.01533      0.06446
      0.01669     -0.16828      0.11058
      0.06597      0.10863     -0.52348
  FORCES: max atom, RMS     0.119565    0.042980
  FORCE total and by dimension    0.448729    0.113888
  Stress total and by dimension    0.601171    0.523479
 Conjugate gradient step on ions:
 trial-energy change:   -0.003767  1 .order   -0.003722   -0.004605   -0.002839
  (g-gl).g = 0.758E-02      g.g   = 0.726E-02  gl.gl    = 0.105E-01
 g(Force)  = 0.719E-02   g(Stress)= 0.722E-04 ortho     =-0.406E-03
 gamma     =   0.72555
 trial     =   0.66084
 opt step  =   1.45538  (harmonic =   1.72354) maximal distance =0.00845922
 next E    = -1003.959916   (d E  =  -0.00555)


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


    WAVPRE:  cpu time      0.0173: real time      0.0175
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      44166.09 KBytes
  max/ min on nodes  :       1648.51        974.20

    ORTHCH:  cpu time      0.1660: real time      0.1664
    POTLOK:  cpu time      2.2538: real time      2.2591
    EDDIAG:  cpu time      0.4852: real time      0.4863
     LOOP+:  cpu time    134.1241: real time    134.4776


--------------------------------------- Ionic step       15  -------------------------------------------




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


    TRIAL :  cpu time      2.8277: real time      2.8344
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8347: real time      2.8413

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.1713353E-01  (-0.4741114E+00)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1253324 magnetization       0.0570974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63809.57985906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.25749625
  PAW double counting   =     84667.21056424   -92101.75612690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21682.70966584
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94099270 eV

  energy without entropy =    -1003.94099270  energy(sigma->0) =    -1003.94099270


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




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


    TRIAL :  cpu time      2.9792: real time      2.9862
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9804: real time      2.9876

 eigenvalue-minimisations  :  3410
 total energy-change (2. order) :-0.1854896E-01  (-0.1854896E-01)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1253324 magnetization       0.0570974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63809.57985906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.25749625
  PAW double counting   =     84667.21056424   -92101.75612690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21682.72821480
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95954166 eV

  energy without entropy =    -1003.95954166  energy(sigma->0) =    -1003.95954166


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




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


    TRIAL :  cpu time      3.2694: real time      3.2773
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2705: real time      3.2786

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.9103761E-03  (-0.9103751E-03)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1253324 magnetization       0.0570974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63809.57985906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.25749625
  PAW double counting   =     84667.21056424   -92101.75612690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21682.72912518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96045203 eV

  energy without entropy =    -1003.96045203  energy(sigma->0) =    -1003.96045203


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




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


    TRIAL :  cpu time      2.9159: real time      2.9228
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9169: real time      2.9241

 eigenvalue-minimisations  :  3490
 total energy-change (2. order) :-0.8455291E-04  (-0.8455332E-04)
 number of electron     770.9999988 magnetization       1.0000000
 augmentation part      164.1253324 magnetization       0.0570974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63809.57985906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.25749625
  PAW double counting   =     84667.21056424   -92101.75612690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21682.72920973
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96053659 eV

  energy without entropy =    -1003.96053659  energy(sigma->0) =    -1003.96053659


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




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


    TRIAL :  cpu time      2.3137: real time      2.3191
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      2.4653: real time      2.4717

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.1000703E-04  (-0.1000592E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.1207658 magnetization       0.0571017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63809.57985906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.25749625
  PAW double counting   =     84667.21056424   -92101.75612690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21682.72921974
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96054659 eV

  energy without entropy =    -1003.96054659  energy(sigma->0) =    -1003.96054659


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5103: real time      0.5115
    SETDIJ:  cpu time      1.8087: real time      1.8130
    TRIAL :  cpu time      1.7458: real time      1.7501
    CORREC:  cpu time      3.0838: real time      3.0913
    CHARGE:  cpu time      0.1309: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time      7.2808: real time      7.2987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7439365E-03  (-0.8618937E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.1230553 magnetization       0.0570955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63805.74457511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.07598851
  PAW double counting   =     84668.97457144   -92103.44439082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21686.45799528
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95980266 eV

  energy without entropy =    -1003.95980266  energy(sigma->0) =    -1003.95980266


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4560: real time      0.4571
    SETDIJ:  cpu time      1.8027: real time      1.8070
    TRIAL :  cpu time      1.7229: real time      1.7272
    CORREC:  cpu time      3.1049: real time      3.1125
    CHARGE:  cpu time      0.1307: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time      7.2182: real time      7.2360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8848880E-04  (-0.4083792E-03)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.1257935 magnetization       0.0570057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63806.20147542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.09584373
  PAW double counting   =     84669.27331423   -92103.94702702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21685.81714527
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95989114 eV

  energy without entropy =    -1003.95989114  energy(sigma->0) =    -1003.95989114


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4706: real time      0.4717
    SETDIJ:  cpu time      1.8335: real time      1.8378
    TRIAL :  cpu time      1.7482: real time      1.7525
    CORREC:  cpu time      3.0798: real time      3.0902
    CHARGE:  cpu time      0.1541: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.2872: real time      7.3080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3674734E-03  (-0.1468779E-03)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.1281464 magnetization       0.0569857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63807.24270334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.17075589
  PAW double counting   =     84667.29031321   -92101.86136549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.95385750
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96025862 eV

  energy without entropy =    -1003.96025862  energy(sigma->0) =    -1003.96025862


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4671: real time      0.4684
    SETDIJ:  cpu time      1.7979: real time      1.8023
    TRIAL :  cpu time      1.7615: real time      1.7666
    CORREC:  cpu time      3.2915: real time      3.3003
    CHARGE:  cpu time      0.1365: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.4558: real time      7.4763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1484113E-03  (-0.5187060E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.1283335 magnetization       0.0570098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63807.85170999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20700293
  PAW double counting   =     84666.68014672   -92101.31550124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.31694405
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96040703 eV

  energy without entropy =    -1003.96040703  energy(sigma->0) =    -1003.96040703


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5115: real time      0.5127
    SETDIJ:  cpu time      1.7999: real time      1.8045
    TRIAL :  cpu time      1.7645: real time      1.7694
    CORREC:  cpu time      3.1554: real time      3.1637
    CHARGE:  cpu time      0.1312: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time      7.3636: real time      7.3833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5107757E-04  (-0.6697617E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.1276728 magnetization       0.0571005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63807.89121312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.21028107
  PAW double counting   =     84666.47628311   -92101.08139792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.31100987
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96045811 eV

  energy without entropy =    -1003.96045811  energy(sigma->0) =    -1003.96045811


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4544
    SETDIJ:  cpu time      1.7774: real time      1.7820
    TRIAL :  cpu time      1.7375: real time      1.7424
    CORREC:  cpu time      3.1080: real time      3.1162
    CHARGE:  cpu time      0.1313: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time      7.2088: real time      7.2281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7109946E-04  (-0.6003260E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.1272180 magnetization       0.0571750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63807.71838247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.20000581
  PAW double counting   =     84666.48544227   -92101.01459359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.54959983
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96052921 eV

  energy without entropy =    -1003.96052921  energy(sigma->0) =    -1003.96052921


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4590: real time      0.4603
    SETDIJ:  cpu time      1.7754: real time      1.7798
    TRIAL :  cpu time      1.7790: real time      1.7839
    CORREC:  cpu time      3.1025: real time      3.1106
    CHARGE:  cpu time      0.1314: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time      7.2486: real time      7.2679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5582765E-04  (-0.2494866E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.1261783 magnetization       0.0571821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63807.64966461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.19329029
  PAW double counting   =     84666.72516951   -92101.25002314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.61595570
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96058503 eV

  energy without entropy =    -1003.96058503  energy(sigma->0) =    -1003.96058503


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




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4521: real time      0.4534
    SETDIJ:  cpu time      1.7817: real time      1.7863
    TRIAL :  cpu time      1.7531: real time      1.7577
    CORREC:  cpu time      3.0841: real time      3.0957
    CHARGE:  cpu time      0.1314: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time      7.2034: real time      7.2261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2139527E-04  (-0.2329339E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.1247480 magnetization       0.0571488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63807.54367669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.18692947
  PAW double counting   =     84666.83070518   -92101.32361118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.74755182
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96060643 eV

  energy without entropy =    -1003.96060643  energy(sigma->0) =    -1003.96060643


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




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5089: real time      0.5101
    SETDIJ:  cpu time      1.8403: real time      1.8450
    TRIAL :  cpu time      1.7915: real time      1.7966
    CORREC:  cpu time      3.1137: real time      3.1218
    CHARGE:  cpu time      0.1311: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time      7.3867: real time      7.4065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2319162E-04  (-0.2282094E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.1237583 magnetization       0.0570852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63807.44586612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.18103770
  PAW double counting   =     84666.94490455   -92101.41759380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.85971056
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96062962 eV

  energy without entropy =    -1003.96062962  energy(sigma->0) =    -1003.96062962


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




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


    POTLOK:  cpu time      0.4604: real time      0.4617
    SETDIJ:  cpu time      1.8340: real time      1.8385
    TRIAL :  cpu time      1.7759: real time      1.7809
    CORREC:  cpu time      3.0556: real time      3.0637
    CHARGE:  cpu time      0.1327: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time      7.2594: real time      7.2792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2241539E-04  (-0.1596451E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.1230855 magnetization       0.0570304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63807.43489969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.17875901
  PAW double counting   =     84667.09933629   -92101.60277781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.83766845
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96065204 eV

  energy without entropy =    -1003.96065204  energy(sigma->0) =    -1003.96065204


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




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4521: real time      0.4534
    SETDIJ:  cpu time      1.7763: real time      1.7808
    TRIAL :  cpu time      1.8091: real time      1.8138
    CORREC:  cpu time      3.0914: real time      3.0995
    CHARGE:  cpu time      0.1316: real time      0.1321
    --------------------------------------------
      LOOP:  cpu time      7.2613: real time      7.2809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1375718E-04  (-0.1095590E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.1234030 magnetization       0.0570425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63807.36108665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.17518003
  PAW double counting   =     84667.01098943   -92101.51318007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.90916715
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96066579 eV

  energy without entropy =    -1003.96066579  energy(sigma->0) =    -1003.96066579


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




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4751: real time      0.4763
    SETDIJ:  cpu time      1.8111: real time      1.8157
    TRIAL :  cpu time      1.7343: real time      1.7394
    CORREC:  cpu time     12.5538: real time     12.5870
    CHARGE:  cpu time      0.1311: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     16.7065: real time     16.7511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1205798E-04  (-0.3074624E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.1246061 magnetization       0.0571702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63807.39892251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.17685473
  PAW double counting   =     84667.00675349   -92101.52688328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.85507889
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96067785 eV

  energy without entropy =    -1003.96067785  energy(sigma->0) =    -1003.96067785


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




--------------------------------------- Iteration     15(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4557: real time      0.4570
    SETDIJ:  cpu time      1.7669: real time      1.7715
    TRIAL :  cpu time      1.7199: real time      1.7245
    CORREC:  cpu time      3.1075: real time      3.1157
    CHARGE:  cpu time      0.1300: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time      7.1809: real time      7.2005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5763421E-04  (-0.7733088E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.1245695 magnetization       0.0571474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63807.40503890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.17997691
  PAW double counting   =     84666.45072142   -92100.93938133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.88349692
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96062022 eV

  energy without entropy =    -1003.96062022  energy(sigma->0) =    -1003.96062022


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




--------------------------------------- Iteration     15(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4579
    SETDIJ:  cpu time      1.8000: real time      1.8046
    TRIAL :  cpu time      1.7819: real time      1.7868
    CORREC:  cpu time      3.0880: real time      3.0961
    CHARGE:  cpu time      0.1321: real time      0.1324
    --------------------------------------------
      LOOP:  cpu time      7.2597: real time      7.2792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7542576E-04  (-0.1099776E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.1243670 magnetization       0.0571228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63807.43913536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.18131844
  PAW double counting   =     84666.49162403   -92100.99245829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.83864306
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96069564 eV

  energy without entropy =    -1003.96069564  energy(sigma->0) =    -1003.96069564


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




--------------------------------------- Iteration     15(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4512: real time      0.4522
    SETDIJ:  cpu time      1.8315: real time      1.8362
    TRIAL :  cpu time      1.7868: real time      1.7917
    CORREC:  cpu time      3.1073: real time      3.1155
    EDDIAG:  cpu time      0.4993: real time      0.5007
    CHARGE:  cpu time      0.1457: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.8228: real time      7.8438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8774659E-05  (-0.1455830E-05)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.1242315 magnetization       0.0571097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1005.82048162
  Ewald energy   TEWEN  =     -5869.46072461
  -Hartree energ DENC   =    -63807.45035256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.18182661
  PAW double counting   =     84666.51321063   -92101.01395284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21684.82803487
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96070442 eV

  energy without entropy =    -1003.96070442  energy(sigma->0) =    -1003.96070442


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


  average scaling for gradient   0.4423


 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 -88.1798       2 -54.1731       3 -52.7450       4 -54.7527       5 -54.9600
       6 -50.7917       7 -51.9306       8 -52.1974       9 -50.2359      10-103.8967
      11-104.7124      12-103.9516      13-105.4152      14-106.1183      15-104.6809
      16-105.4511      17-106.3249      18-105.7514      19-105.0602      20-105.4031
      21-105.3937      22-104.2052      23-105.4754      24 -85.2852      25 -85.7644
      26 -85.1810      27 -84.3996      28 -85.4452      29 -85.4457      30 -84.8192
      31 -84.0806      32 -86.6223      33 -85.3724      34 -85.1692      35 -84.0457
      36 -86.0428      37 -86.1534      38-126.3561      39-122.9524      40-125.6100
      41-124.9445      42-127.2428      43-125.9342      44-125.5778      45-123.2535
      46-122.4544      47-123.6545      48-125.1843      49-125.4616      50-125.4151
      51-125.3748      52-125.0192      53-126.3146      54-124.6052      55-124.4651
      56-124.0242      57-122.6992      58-126.2984      59-125.1765      60-126.4402
      61-125.6151      62-125.2461      63-123.6742      64-124.5333      65-124.7418
      66-125.4384      67-125.3565      68-125.7622      69-124.1109      70-125.4227
      71-127.4323      72-122.5011      73-126.2494      74-124.1859      75-123.1455
      76-124.9513      77-126.2845      78-126.5240      79-127.6387      80-122.5935
      81-125.9871      82-124.8006      83-124.2764      84-125.2472      85-123.8464
      86-124.7948      87-125.6674      88-125.3638      89-126.8660      90-124.2625
      91-125.2069      92-125.6174      93-123.0691      94-125.5845      95-126.7724
      96-125.8010      97-123.5690      98-124.2347      99-124.8092     100-125.4102
     101-124.4492     102-126.5014     103-126.8683     104-127.2601     105-122.2234
     106-123.9622     107-125.4831     108-125.4032     109-124.6033
 
 
 
 E-fermi :  -0.7493     XC(G=0):  -6.7275     alpha+bet : -6.1794

 Fermi energy:        -0.7493342376

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9091      1.00000
      2    -140.7058      1.00000
      3    -140.1208      1.00000
      4    -138.6780      1.00000
      5    -138.1300      1.00000
      6    -137.8684      1.00000
      7    -136.7271      1.00000
      8    -136.1660      1.00000
      9    -115.5308      1.00000
     10    -107.1486      1.00000
     11    -106.9432      1.00000
     12    -106.5764      1.00000
     13    -106.3010      1.00000
     14    -106.2703      1.00000
     15    -106.2383      1.00000
     16    -106.2279      1.00000
     17    -106.2145      1.00000
     18    -105.8820      1.00000
     19    -105.5356      1.00000
     20    -105.5049      1.00000
     21    -105.0272      1.00000
     22    -104.7741      1.00000
     23    -104.7164      1.00000
     24     -95.1714      1.00000
     25     -95.1416      1.00000
     26     -95.1202      1.00000
     27     -94.9498      1.00000
     28     -94.9212      1.00000
     29     -94.9080      1.00000
     30     -94.3565      1.00000
     31     -94.3409      1.00000
     32     -94.3162      1.00000
     33     -92.9517      1.00000
     34     -92.8890      1.00000
     35     -92.8334      1.00000
     36     -92.4176      1.00000
     37     -92.3141      1.00000
     38     -92.3040      1.00000
     39     -92.1631      1.00000
     40     -92.0475      1.00000
     41     -92.0423      1.00000
     42     -90.9497      1.00000
     43     -90.9426      1.00000
     44     -90.9327      1.00000
     45     -90.3914      1.00000
     46     -90.3809      1.00000
     47     -90.3727      1.00000
     48     -71.5703      1.00000
     49     -71.3778      1.00000
     50     -71.3590      1.00000
     51     -66.9054      1.00000
     52     -66.8732      1.00000
     53     -66.8543      1.00000
     54     -66.7052      1.00000
     55     -66.6631      1.00000
     56     -66.6446      1.00000
     57     -66.3357      1.00000
     58     -66.3059      1.00000
     59     -66.2724      1.00000
     60     -66.0582      1.00000
     61     -66.0555      1.00000
     62     -66.0178      1.00000
     63     -66.0078      1.00000
     64     -65.9998      1.00000
     65     -65.9923      1.00000
     66     -65.9922      1.00000
     67     -65.9737      1.00000
     68     -65.9732      1.00000
     69     -65.9692      1.00000
     70     -65.9626      1.00000
     71     -65.9415      1.00000
     72     -65.9367      1.00000
     73     -65.9142      1.00000
     74     -65.8849      1.00000
     75     -65.6492      1.00000
     76     -65.6248      1.00000
     77     -65.5566      1.00000
     78     -65.3188      1.00000
     79     -65.2707      1.00000
     80     -65.2520      1.00000
     81     -65.2279      1.00000
     82     -65.2192      1.00000
     83     -65.2005      1.00000
     84     -64.8015      1.00000
     85     -64.7624      1.00000
     86     -64.7032      1.00000
     87     -64.5366      1.00000
     88     -64.5073      1.00000
     89     -64.4900      1.00000
     90     -64.4641      1.00000
     91     -64.4520      1.00000
     92     -64.3940      1.00000
     93     -25.9213      1.00000
     94     -25.9159      1.00000
     95     -25.4431      1.00000
     96     -25.0776      1.00000
     97     -24.9502      1.00000
     98     -24.8198      1.00000
     99     -24.7674      1.00000
    100     -24.7605      1.00000
    101     -24.6484      1.00000
    102     -24.5155      1.00000
    103     -24.0536      1.00000
    104     -24.0147      1.00000
    105     -23.8050      1.00000
    106     -23.6909      1.00000
    107     -23.6112      1.00000
    108     -23.4852      1.00000
    109     -23.4594      1.00000
    110     -23.4040      1.00000
    111     -23.1940      1.00000
    112     -23.1076      1.00000
    113     -23.0600      1.00000
    114     -23.0457      1.00000
    115     -22.9688      1.00000
    116     -22.9465      1.00000
    117     -22.7955      1.00000
    118     -22.7855      1.00000
    119     -22.6268      1.00000
    120     -22.5500      1.00000
    121     -22.5174      1.00000
    122     -22.4953      1.00000
    123     -22.4168      1.00000
    124     -22.2996      1.00000
    125     -22.2829      1.00000
    126     -22.1561      1.00000
    127     -22.1203      1.00000
    128     -22.1029      1.00000
    129     -22.0660      1.00000
    130     -22.0509      1.00000
    131     -21.9686      1.00000
    132     -21.9605      1.00000
    133     -21.9085      1.00000
    134     -21.8760      1.00000
    135     -21.7388      1.00000
    136     -21.7131      1.00000
    137     -21.7091      1.00000
    138     -21.6232      1.00000
    139     -21.4879      1.00000
    140     -21.4493      1.00000
    141     -21.3523      1.00000
    142     -21.1505      1.00000
    143     -21.1384      1.00000
    144     -21.0919      1.00000
    145     -21.0419      1.00000
    146     -21.0142      1.00000
    147     -20.9309      1.00000
    148     -20.9089      1.00000
    149     -20.8323      1.00000
    150     -20.8137      1.00000
    151     -20.5385      1.00000
    152     -20.3473      1.00000
    153     -20.3268      1.00000
    154     -20.1152      1.00000
    155     -19.8749      1.00000
    156     -19.8530      1.00000
    157     -19.7564      1.00000
    158     -19.4787      1.00000
    159     -19.2557      1.00000
    160     -19.0830      1.00000
    161     -18.9378      1.00000
    162     -18.7014      1.00000
    163     -18.5772      1.00000
    164     -18.4105      1.00000
    165     -14.4871      1.00000
    166     -14.4334      1.00000
    167     -13.5985      1.00000
    168     -13.2727      1.00000
    169     -12.8386      1.00000
    170     -12.5002      1.00000
    171     -12.3945      1.00000
    172     -12.2742      1.00000
    173     -12.0256      1.00000
    174     -11.9103      1.00000
    175     -11.6025      1.00000
    176     -11.5462      1.00000
    177     -11.4331      1.00000
    178     -11.1898      1.00000
    179     -11.1422      1.00000
    180     -11.0502      1.00000
    181     -10.8070      1.00000
    182     -10.5871      1.00000
    183     -10.5175      1.00000
    184     -10.4670      1.00000
    185     -10.4381      1.00000
    186     -10.2543      1.00000
    187     -10.2253      1.00000
    188     -10.1164      1.00000
    189      -9.9477      1.00000
    190      -9.8598      1.00000
    191      -9.7715      1.00000
    192      -9.7420      1.00000
    193      -9.6694      1.00000
    194      -9.6301      1.00000
    195      -9.5280      1.00000
    196      -9.4671      1.00000
    197      -9.3849      1.00000
    198      -9.3434      1.00000
    199      -9.2293      1.00000
    200      -9.1472      1.00000
    201      -9.0697      1.00000
    202      -8.9599      1.00000
    203      -8.9153      1.00000
    204      -8.8528      1.00000
    205      -8.7891      1.00000
    206      -8.7408      1.00000
    207      -8.7045      1.00000
    208      -8.6658      1.00000
    209      -8.4949      1.00000
    210      -8.4757      1.00000
    211      -8.4127      1.00000
    212      -8.3257      1.00000
    213      -8.3079      1.00000
    214      -8.2716      1.00000
    215      -8.1921      1.00000
    216      -8.0982      1.00000
    217      -8.0465      1.00000
    218      -8.0119      1.00000
    219      -7.9417      1.00000
    220      -7.9048      1.00000
    221      -7.8766      1.00000
    222      -7.8016      1.00000
    223      -7.7062      1.00000
    224      -7.6371      1.00000
    225      -7.6260      1.00000
    226      -7.5524      1.00000
    227      -7.4874      1.00000
    228      -7.4483      1.00000
    229      -7.3403      1.00000
    230      -7.2799      1.00000
    231      -7.2602      1.00000
    232      -7.2107      1.00000
    233      -7.2017      1.00000
    234      -7.1328      1.00000
    235      -7.0601      1.00000
    236      -7.0197      1.00000
    237      -6.9632      1.00000
    238      -6.9470      1.00000
    239      -6.8399      1.00000
    240      -6.7756      1.00000
    241      -6.7205      1.00000
    242      -6.6663      1.00000
    243      -6.6149      1.00000
    244      -6.5535      1.00000
    245      -6.5115      1.00000
    246      -6.4693      1.00000
    247      -6.4379      1.00000
    248      -6.4137      1.00000
    249      -6.3687      1.00000
    250      -6.3059      1.00000
    251      -6.2937      1.00000
    252      -6.2351      1.00000
    253      -6.2200      1.00000
    254      -6.1868      1.00000
    255      -6.1349      1.00000
    256      -6.1193      1.00000
    257      -6.0829      1.00000
    258      -6.0808      1.00000
    259      -6.0306      1.00000
    260      -5.9701      1.00000
    261      -5.9335      1.00000
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    387       3.1128      0.00000
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    390       4.1396      0.00000
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    392       4.4303      0.00000
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    411       6.0734      0.00000
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    413       6.1532      0.00000
    414       6.1915      0.00000
    415       6.3001      0.00000
    416       6.3546      0.00000
    417       6.3801      0.00000
    418       6.4636      0.00000
    419       6.5166      0.00000
    420       6.5533      0.00000
    421       6.5745      0.00000
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    447       7.5250      0.00000
    448       7.5453      0.00000
    449       7.5856      0.00000
    450       7.6129      0.00000
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    452       7.6620      0.00000
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    478       8.3934      0.00000
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    480       8.4456      0.00000
    481       8.4590      0.00000
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    519       9.7629      0.00000
    520       9.7722      0.00000
 Fermi energy:        -0.7493342376

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8146      1.00000
      2    -140.7058      1.00000
      3    -140.1208      1.00000
      4    -138.6780      1.00000
      5    -138.1300      1.00000
      6    -137.8684      1.00000
      7    -136.7271      1.00000
      8    -136.1660      1.00000
      9    -115.5273      1.00000
     10    -107.1486      1.00000
     11    -106.9432      1.00000
     12    -106.5763      1.00000
     13    -106.3010      1.00000
     14    -106.2703      1.00000
     15    -106.2383      1.00000
     16    -106.2279      1.00000
     17    -106.2145      1.00000
     18    -105.8820      1.00000
     19    -105.5356      1.00000
     20    -105.5049      1.00000
     21    -105.0272      1.00000
     22    -104.7741      1.00000
     23    -104.7164      1.00000
     24     -95.0362      1.00000
     25     -95.0188      1.00000
     26     -94.9515      1.00000
     27     -94.9497      1.00000
     28     -94.9211      1.00000
     29     -94.9079      1.00000
     30     -94.3565      1.00000
     31     -94.3409      1.00000
     32     -94.3162      1.00000
     33     -92.9517      1.00000
     34     -92.8891      1.00000
     35     -92.8334      1.00000
     36     -92.4176      1.00000
     37     -92.3141      1.00000
     38     -92.3040      1.00000
     39     -92.1631      1.00000
     40     -92.0475      1.00000
     41     -92.0423      1.00000
     42     -90.9497      1.00000
     43     -90.9426      1.00000
     44     -90.9327      1.00000
     45     -90.3914      1.00000
     46     -90.3809      1.00000
     47     -90.3727      1.00000
     48     -71.5664      1.00000
     49     -71.3773      1.00000
     50     -71.3526      1.00000
     51     -66.9053      1.00000
     52     -66.8731      1.00000
     53     -66.8542      1.00000
     54     -66.7052      1.00000
     55     -66.6631      1.00000
     56     -66.6446      1.00000
     57     -66.3355      1.00000
     58     -66.3058      1.00000
     59     -66.2723      1.00000
     60     -66.0582      1.00000
     61     -66.0555      1.00000
     62     -66.0178      1.00000
     63     -66.0078      1.00000
     64     -65.9998      1.00000
     65     -65.9923      1.00000
     66     -65.9922      1.00000
     67     -65.9736      1.00000
     68     -65.9732      1.00000
     69     -65.9692      1.00000
     70     -65.9626      1.00000
     71     -65.9415      1.00000
     72     -65.9367      1.00000
     73     -65.9142      1.00000
     74     -65.8849      1.00000
     75     -65.6492      1.00000
     76     -65.6248      1.00000
     77     -65.5566      1.00000
     78     -65.3188      1.00000
     79     -65.2707      1.00000
     80     -65.2520      1.00000
     81     -65.2279      1.00000
     82     -65.2192      1.00000
     83     -65.2005      1.00000
     84     -64.8015      1.00000
     85     -64.7624      1.00000
     86     -64.7032      1.00000
     87     -64.5366      1.00000
     88     -64.5073      1.00000
     89     -64.4900      1.00000
     90     -64.4641      1.00000
     91     -64.4520      1.00000
     92     -64.3940      1.00000
     93     -25.9208      1.00000
     94     -25.8816      1.00000
     95     -25.3896      1.00000
     96     -25.0736      1.00000
     97     -24.9502      1.00000
     98     -24.7673      1.00000
     99     -24.7636      1.00000
    100     -24.7584      1.00000
    101     -24.6476      1.00000
    102     -24.5154      1.00000
    103     -24.0146      1.00000
    104     -24.0070      1.00000
    105     -23.8048      1.00000
    106     -23.6903      1.00000
    107     -23.5846      1.00000
    108     -23.4828      1.00000
    109     -23.4579      1.00000
    110     -23.3536      1.00000
    111     -23.1940      1.00000
    112     -23.1065      1.00000
    113     -23.0578      1.00000
    114     -23.0448      1.00000
    115     -22.9688      1.00000
    116     -22.8595      1.00000
    117     -22.7953      1.00000
    118     -22.7852      1.00000
    119     -22.6262      1.00000
    120     -22.5455      1.00000
    121     -22.5171      1.00000
    122     -22.4930      1.00000
    123     -22.4168      1.00000
    124     -22.2996      1.00000
    125     -22.2828      1.00000
    126     -22.1559      1.00000
    127     -22.1137      1.00000
    128     -22.1021      1.00000
    129     -22.0664      1.00000
    130     -22.0507      1.00000
    131     -21.9687      1.00000
    132     -21.9607      1.00000
    133     -21.9066      1.00000
    134     -21.8758      1.00000
    135     -21.7379      1.00000
    136     -21.7131      1.00000
    137     -21.7090      1.00000
    138     -21.6231      1.00000
    139     -21.4879      1.00000
    140     -21.4493      1.00000
    141     -21.3523      1.00000
    142     -21.1505      1.00000
    143     -21.1369      1.00000
    144     -21.0917      1.00000
    145     -21.0415      1.00000
    146     -21.0141      1.00000
    147     -20.9307      1.00000
    148     -20.9084      1.00000
    149     -20.8321      1.00000
    150     -20.8136      1.00000
    151     -20.5384      1.00000
    152     -20.3472      1.00000
    153     -20.3268      1.00000
    154     -20.1149      1.00000
    155     -19.8748      1.00000
    156     -19.8530      1.00000
    157     -19.7563      1.00000
    158     -19.4786      1.00000
    159     -19.2557      1.00000
    160     -19.0830      1.00000
    161     -18.9377      1.00000
    162     -18.7014      1.00000
    163     -18.5772      1.00000
    164     -18.4105      1.00000
    165     -14.4673      1.00000
    166     -14.3689      1.00000
    167     -13.5509      1.00000
    168     -13.2726      1.00000
    169     -12.7879      1.00000
    170     -12.4791      1.00000
    171     -12.3608      1.00000
    172     -12.2716      1.00000
    173     -12.0244      1.00000
    174     -11.9075      1.00000
    175     -11.5993      1.00000
    176     -11.5156      1.00000
    177     -11.4304      1.00000
    178     -11.1766      1.00000
    179     -11.1402      1.00000
    180     -11.0482      1.00000
    181     -10.7859      1.00000
    182     -10.5709      1.00000
    183     -10.5122      1.00000
    184     -10.4517      1.00000
    185     -10.4335      1.00000
    186     -10.2461      1.00000
    187     -10.2012      1.00000
    188     -10.0906      1.00000
    189      -9.9438      1.00000
    190      -9.8398      1.00000
    191      -9.7688      1.00000
    192      -9.7283      1.00000
    193      -9.6654      1.00000
    194      -9.6249      1.00000
    195      -9.5175      1.00000
    196      -9.4630      1.00000
    197      -9.3791      1.00000
    198      -9.3270      1.00000
    199      -9.2037      1.00000
    200      -9.1234      1.00000
    201      -9.0635      1.00000
    202      -8.9567      1.00000
    203      -8.9151      1.00000
    204      -8.8516      1.00000
    205      -8.7881      1.00000
    206      -8.7355      1.00000
    207      -8.6940      1.00000
    208      -8.6634      1.00000
    209      -8.4894      1.00000
    210      -8.4518      1.00000
    211      -8.3739      1.00000
    212      -8.3084      1.00000
    213      -8.2899      1.00000
    214      -8.2682      1.00000
    215      -8.1828      1.00000
    216      -8.0785      1.00000
    217      -8.0439      1.00000
    218      -8.0103      1.00000
    219      -7.9394      1.00000
    220      -7.9044      1.00000
    221      -7.8741      1.00000
    222      -7.7974      1.00000
    223      -7.7028      1.00000
    224      -7.6326      1.00000
    225      -7.5788      1.00000
    226      -7.5260      1.00000
    227      -7.4804      1.00000
    228      -7.4238      1.00000
    229      -7.3360      1.00000
    230      -7.2675      1.00000
    231      -7.2437      1.00000
    232      -7.2020      1.00000
    233      -7.1418      1.00000
    234      -7.1161      1.00000
    235      -7.0554      1.00000
    236      -7.0171      1.00000
    237      -6.9540      1.00000
    238      -6.9035      1.00000
    239      -6.8359      1.00000
    240      -6.7415      1.00000
    241      -6.7146      1.00000
    242      -6.6459      1.00000
    243      -6.6016      1.00000
    244      -6.5482      1.00000
    245      -6.5032      1.00000
    246      -6.4650      1.00000
    247      -6.4353      1.00000
    248      -6.4082      1.00000
    249      -6.3645      1.00000
    250      -6.3043      1.00000
    251      -6.2846      1.00000
    252      -6.2329      1.00000
    253      -6.2149      1.00000
    254      -6.1632      1.00000
    255      -6.1333      1.00000
    256      -6.1052      1.00000
    257      -6.0814      1.00000
    258      -6.0766      1.00000
    259      -6.0296      1.00000
    260      -5.9690      1.00000
    261      -5.9300      1.00000
    262      -5.8772      1.00000
    263      -5.8571      1.00000
    264      -5.8364      1.00000
    265      -5.7778      1.00000
    266      -5.7411      1.00000
    267      -5.7067      1.00000
    268      -5.6738      1.00000
    269      -5.6538      1.00000
    270      -5.6387      1.00000
    271      -5.6189      1.00000
    272      -5.5800      1.00000
    273      -5.5379      1.00000
    274      -5.5165      1.00000
    275      -5.5054      1.00000
    276      -5.4842      1.00000
    277      -5.4720      1.00000
    278      -5.4532      1.00000
    279      -5.4085      1.00000
    280      -5.3808      1.00000
    281      -5.3548      1.00000
    282      -5.3361      1.00000
    283      -5.3122      1.00000
    284      -5.2799      1.00000
    285      -5.2641      1.00000
    286      -5.2263      1.00000
    287      -5.1967      1.00000
    288      -5.1669      1.00000
    289      -5.1360      1.00000
    290      -5.1162      1.00000
    291      -5.0906      1.00000
    292      -5.0392      1.00000
    293      -4.9956      1.00000
    294      -4.9684      1.00000
    295      -4.9485      1.00000
    296      -4.9225      1.00000
    297      -4.9118      1.00000
    298      -4.8857      1.00000
    299      -4.8658      1.00000
    300      -4.8413      1.00000
    301      -4.8177      1.00000
    302      -4.7866      1.00000
    303      -4.7502      1.00000
    304      -4.7317      1.00000
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    306      -4.6412      1.00000
    307      -4.5925      1.00000
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    309      -4.5579      1.00000
    310      -4.4877      1.00000
    311      -4.4819      1.00000
    312      -4.4317      1.00000
    313      -4.3868      1.00000
    314      -4.3792      1.00000
    315      -4.3361      1.00000
    316      -4.3274      1.00000
    317      -4.2867      1.00000
    318      -4.2511      1.00000
    319      -4.2362      1.00000
    320      -4.2241      1.00000
    321      -4.1890      1.00000
    322      -4.1463      1.00000
    323      -4.1367      1.00000
    324      -4.1331      1.00000
    325      -4.0984      1.00000
    326      -4.0974      1.00000
    327      -4.0854      1.00000
    328      -4.0508      1.00000
    329      -4.0048      1.00000
    330      -3.9767      1.00000
    331      -3.9529      1.00000
    332      -3.8766      1.00000
    333      -3.8438      1.00000
    334      -3.8108      1.00000
    335      -3.7862      1.00000
    336      -3.7628      1.00000
    337      -3.7363      1.00000
    338      -3.7270      1.00000
    339      -3.6789      1.00000
    340      -3.6582      1.00000
    341      -3.6528      1.00000
    342      -3.6143      1.00000
    343      -3.5810      1.00000
    344      -3.5242      1.00000
    345      -3.4918      1.00000
    346      -3.4564      1.00000
    347      -3.4282      1.00000
    348      -3.3758      1.00000
    349      -3.3269      1.00000
    350      -3.3020      1.00000
    351      -3.2581      1.00000
    352      -3.1185      1.00000
    353      -3.0900      1.00000
    354      -3.0855      1.00000
    355      -3.0490      1.00000
    356      -2.9829      1.00000
    357      -2.9540      1.00000
    358      -2.9355      1.00000
    359      -2.8950      1.00000
    360      -2.8783      1.00000
    361      -2.8471      1.00000
    362      -2.8223      1.00000
    363      -2.7975      1.00000
    364      -2.7636      1.00000
    365      -2.7180      1.00000
    366      -2.6602      1.00000
    367      -2.6511      1.00000
    368      -2.5762      1.00000
    369      -2.4947      1.00000
    370      -2.4675      1.00000
    371      -2.3766      1.00000
    372      -2.2588      1.00000
    373      -2.1889      1.00000
    374      -2.0403      1.00000
    375      -1.9316      1.00000
    376      -1.8904      1.00000
    377      -1.8094      1.00000
    378      -1.7380      1.00000
    379      -1.7063      1.00000
    380      -1.6345      1.00000
    381      -1.4822      1.00000
    382      -1.4171      1.00000
    383      -1.4157      1.00000
    384      -1.2160      1.00000
    385      -1.0712      1.00000
    386       0.3499      0.00000
    387       3.2217      0.00000
    388       3.6945      0.00000
    389       4.1288      0.00000
    390       4.3140      0.00000
    391       4.5515      0.00000
    392       4.6992      0.00000
    393       4.7711      0.00000
    394       4.8477      0.00000
    395       4.9323      0.00000
    396       5.1043      0.00000
    397       5.2501      0.00000
    398       5.3133      0.00000
    399       5.3471      0.00000
    400       5.4024      0.00000
    401       5.4884      0.00000
    402       5.5230      0.00000
    403       5.6154      0.00000
    404       5.6899      0.00000
    405       5.7584      0.00000
    406       5.8289      0.00000
    407       5.9306      0.00000
    408       5.9396      0.00000
    409       6.0077      0.00000
    410       6.0592      0.00000
    411       6.1168      0.00000
    412       6.1356      0.00000
    413       6.1744      0.00000
    414       6.2372      0.00000
    415       6.3201      0.00000
    416       6.3660      0.00000
    417       6.3985      0.00000
    418       6.4769      0.00000
    419       6.5311      0.00000
    420       6.5771      0.00000
    421       6.5990      0.00000
    422       6.6361      0.00000
    423       6.6893      0.00000
    424       6.6994      0.00000
    425       6.7163      0.00000
    426       6.7426      0.00000
    427       6.8148      0.00000
    428       6.8867      0.00000
    429       6.9151      0.00000
    430       6.9533      0.00000
    431       6.9658      0.00000
    432       6.9984      0.00000
    433       7.0485      0.00000
    434       7.0948      0.00000
    435       7.1112      0.00000
    436       7.1338      0.00000
    437       7.1813      0.00000
    438       7.2068      0.00000
    439       7.2511      0.00000
    440       7.2914      0.00000
    441       7.3447      0.00000
    442       7.3768      0.00000
    443       7.3882      0.00000
    444       7.4520      0.00000
    445       7.4991      0.00000
    446       7.5251      0.00000
    447       7.5351      0.00000
    448       7.5500      0.00000
    449       7.5927      0.00000
    450       7.6250      0.00000
    451       7.6518      0.00000
    452       7.6831      0.00000
    453       7.7031      0.00000
    454       7.7268      0.00000
    455       7.7641      0.00000
    456       7.7769      0.00000
    457       7.8045      0.00000
    458       7.8342      0.00000
    459       7.8418      0.00000
    460       7.8647      0.00000
    461       7.9000      0.00000
    462       7.9306      0.00000
    463       7.9596      0.00000
    464       7.9906      0.00000
    465       8.0242      0.00000
    466       8.0457      0.00000
    467       8.1052      0.00000
    468       8.1322      0.00000
    469       8.1448      0.00000
    470       8.1586      0.00000
    471       8.1756      0.00000
    472       8.2262      0.00000
    473       8.2681      0.00000
    474       8.2903      0.00000
    475       8.3222      0.00000
    476       8.3585      0.00000
    477       8.3739      0.00000
    478       8.4011      0.00000
    479       8.4320      0.00000
    480       8.4668      0.00000
    481       8.4699      0.00000
    482       8.4882      0.00000
    483       8.5406      0.00000
    484       8.5483      0.00000
    485       8.5679      0.00000
    486       8.6110      0.00000
    487       8.7015      0.00000
    488       8.7203      0.00000
    489       8.7500      0.00000
    490       8.7771      0.00000
    491       8.7849      0.00000
    492       8.8357      0.00000
    493       8.8762      0.00000
    494       8.9014      0.00000
    495       8.9287      0.00000
    496       8.9505      0.00000
    497       9.0002      0.00000
    498       9.0402      0.00000
    499       9.0676      0.00000
    500       9.0952      0.00000
    501       9.1063      0.00000
    502       9.1682      0.00000
    503       9.2184      0.00000
    504       9.2568      0.00000
    505       9.2624      0.00000
    506       9.3032      0.00000
    507       9.3519      0.00000
    508       9.3687      0.00000
    509       9.4183      0.00000
    510       9.4455      0.00000
    511       9.4650      0.00000
    512       9.5026      0.00000
    513       9.5738      0.00000
    514       9.5945      0.00000
    515       9.6300      0.00000
    516       9.6551      0.00000
    517       9.6903      0.00000
    518       9.7072      0.00000
    519       9.7680      0.00000
    520       9.8127      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.895  16.359 -16.499   0.147  -0.013  -0.026   0.129  -0.012
 16.359   3.731  -6.555  -0.021   0.002   0.003  -0.018   0.003
-16.499  -6.555  15.568   0.029  -0.008  -0.015   0.013  -0.002
  0.147  -0.021   0.029 -74.283  -0.010  -0.009 -64.737  -0.004
 -0.013   0.002  -0.008  -0.010 -74.292  -0.004  -0.004 -64.765
 -0.026   0.003  -0.015  -0.009  -0.004 -74.270  -0.002  -0.001
  0.129  -0.018   0.013 -64.737  -0.004  -0.002 -56.472   0.001
 -0.012   0.003  -0.002  -0.004 -64.765  -0.001   0.001 -56.511
 -0.023   0.003  -0.006  -0.002  -0.001 -64.746   0.002  -0.000
  0.080  -0.015  -0.002   7.827  -0.049  -0.055   4.346  -0.054
 -0.013   0.002   0.020  -0.049   8.010  -0.015  -0.054   4.549
 -0.014   0.007   0.015  -0.055  -0.015   8.013  -0.061  -0.017
 -0.004   0.026  -0.017  -0.023  -0.004   0.116  -0.021  -0.004
 -0.006   0.024  -0.016  -0.014   0.115  -0.004  -0.012   0.100
 -0.016  -0.025   0.019  -0.069  -0.009   0.010  -0.061  -0.006
 -0.002   0.007  -0.002  -0.004  -0.013  -0.007  -0.004  -0.011
 -0.004  -0.044   0.036  -0.119   0.004  -0.006  -0.104   0.004
  0.060  -0.011  -0.104   0.009  -0.002  -0.086   0.011  -0.001
  0.055  -0.010  -0.091   0.006  -0.086  -0.002   0.007  -0.077
 -0.046   0.011   0.107   0.048   0.011  -0.006   0.043   0.011
  0.019  -0.002  -0.033  -0.002   0.011   0.007  -0.001   0.010
 -0.092   0.020   0.169   0.083   0.001   0.011   0.075   0.000
 -0.103  -0.041   0.044  -0.003   0.006   0.047   0.001   0.006
 -0.092  -0.036   0.038  -0.003   0.048   0.006  -0.001   0.038
  0.095   0.042  -0.048  -0.022  -0.015   0.005  -0.018  -0.014
 -0.031  -0.013   0.013   0.006  -0.014  -0.012   0.006  -0.012
  0.167   0.066  -0.076  -0.039  -0.005  -0.020  -0.031  -0.005
 -0.003   0.001   0.008  -0.037  -0.003   0.011  -0.026  -0.002
 -0.005  -0.001   0.012   0.008   0.012   0.011   0.005   0.008
 -0.002   0.000   0.006  -0.032   0.010  -0.006  -0.022   0.006
  0.002   0.001  -0.005  -0.015  -0.020  -0.004  -0.010  -0.014
  0.001   0.000  -0.003  -0.006   0.003  -0.008  -0.004   0.002
  0.003   0.001  -0.007  -0.018  -0.021   0.001  -0.012  -0.015
  0.006   0.001  -0.014  -0.025  -0.003  -0.028  -0.018  -0.002
  0.004   0.000  -0.007   0.052   0.008  -0.000   0.058   0.007
  0.009   0.006  -0.001  -0.013  -0.009  -0.007  -0.013  -0.014
  0.004   0.001  -0.005   0.048  -0.000   0.009   0.053  -0.007
 -0.004  -0.003   0.000   0.022   0.024   0.006   0.023   0.029
 -0.002  -0.002  -0.001   0.009  -0.000   0.012   0.010  -0.002
 -0.007  -0.005  -0.000   0.026   0.019   0.004   0.029   0.026
 -0.012  -0.008  -0.000   0.038   0.007   0.025   0.041   0.006
 pseudopotential strength for first ion, spin component:           2
-79.895  16.358 -16.498   0.146  -0.013  -0.024   0.129  -0.012
 16.358   3.732  -6.554  -0.021   0.002   0.002  -0.018   0.003
-16.498  -6.554  15.574   0.028  -0.008  -0.013   0.012  -0.002
  0.146  -0.021   0.028 -74.281  -0.009  -0.011 -64.735  -0.003
 -0.013   0.002  -0.008  -0.009 -74.291  -0.004  -0.003 -64.764
 -0.024   0.002  -0.013  -0.011  -0.004 -74.266  -0.003  -0.002
  0.129  -0.018   0.012 -64.735  -0.003  -0.003 -56.470   0.002
 -0.012   0.003  -0.002  -0.003 -64.764  -0.002   0.002 -56.511
 -0.022   0.002  -0.005  -0.003  -0.002 -64.742   0.002  -0.000
  0.079  -0.015  -0.004   7.830  -0.049  -0.059   4.349  -0.053
 -0.013   0.002   0.020  -0.049   8.011  -0.017  -0.053   4.550
 -0.012   0.008   0.014  -0.059  -0.017   8.014  -0.064  -0.019
 -0.005   0.028  -0.020  -0.021  -0.003   0.116  -0.019  -0.003
 -0.004   0.023  -0.015  -0.014   0.115  -0.003  -0.012   0.100
 -0.017  -0.025   0.019  -0.069  -0.009   0.009  -0.060  -0.006
 -0.003   0.008  -0.004  -0.003  -0.012  -0.006  -0.003  -0.010
 -0.003  -0.044   0.034  -0.118   0.004  -0.007  -0.103   0.004
  0.063  -0.012  -0.104   0.006  -0.003  -0.087   0.008  -0.002
  0.054  -0.010  -0.092   0.006  -0.086  -0.003   0.007  -0.077
 -0.044   0.011   0.107   0.048   0.011  -0.004   0.043   0.011
  0.020  -0.003  -0.034  -0.003   0.009   0.007  -0.002   0.009
 -0.092   0.020   0.168   0.082   0.001   0.011   0.074  -0.000
 -0.107  -0.042   0.044   0.001   0.006   0.048   0.004   0.007
 -0.090  -0.036   0.038  -0.003   0.048   0.006  -0.001   0.038
  0.093   0.042  -0.048  -0.022  -0.015   0.004  -0.017  -0.014
 -0.033  -0.013   0.013   0.006  -0.012  -0.012   0.007  -0.010
  0.166   0.066  -0.074  -0.038  -0.004  -0.020  -0.030  -0.005
 -0.003   0.001   0.009  -0.035  -0.002   0.013  -0.024  -0.001
 -0.005  -0.001   0.012   0.008   0.013   0.012   0.006   0.009
 -0.002   0.000   0.007  -0.032   0.010  -0.007  -0.022   0.006
  0.002   0.001  -0.005  -0.015  -0.020  -0.005  -0.010  -0.014
  0.001   0.000  -0.003  -0.007   0.003  -0.009  -0.005   0.002
  0.003   0.001  -0.007  -0.017  -0.021   0.002  -0.012  -0.014
  0.007   0.001  -0.015  -0.026  -0.003  -0.029  -0.018  -0.002
  0.004   0.001  -0.007   0.045   0.005  -0.004   0.052   0.004
  0.008   0.006  -0.001  -0.014  -0.010  -0.011  -0.015  -0.015
  0.004   0.001  -0.005   0.048  -0.000   0.010   0.052  -0.007
 -0.004  -0.003  -0.000   0.022   0.025   0.007   0.024   0.030
 -0.002  -0.002  -0.000   0.010   0.001   0.013   0.011  -0.002
 -0.007  -0.005  -0.000   0.023   0.018   0.003   0.026   0.026
 -0.012  -0.009   0.000   0.037   0.007   0.030   0.041   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.001   0.004   0.002   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.001   1.010   0.003  -0.298   0.109   0.086   0.319  -0.119  -0.095  -0.008   0.003   0.002  -0.226  -0.193   0.233  -0.065
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.298  -0.001   4.219   0.443   0.504  -2.397  -0.476  -0.541   0.057   0.010   0.012  -0.123  -0.073  -0.002  -0.066
  0.000   0.109   0.000   0.443   2.345   0.148  -0.476  -0.385  -0.160   0.010   0.011   0.003  -0.036   0.039   0.041   0.024
  0.000   0.086   0.001   0.504   0.148   2.449  -0.541  -0.160  -0.499   0.012   0.003   0.014   0.072  -0.025  -0.011   0.043
 -0.002   0.319   0.001  -2.397  -0.476  -0.541   2.591   0.511   0.580  -0.061  -0.012  -0.013   0.134   0.080   0.003   0.072
 -0.000  -0.119  -0.000  -0.476  -0.385  -0.160   0.511   0.434   0.173  -0.012  -0.011  -0.004   0.039  -0.043  -0.045  -0.026
 -0.000  -0.095  -0.001  -0.541  -0.160  -0.499   0.580   0.173   0.557  -0.013  -0.004  -0.014  -0.078   0.028   0.012  -0.047
  0.000  -0.008  -0.000   0.057   0.010   0.012  -0.061  -0.012  -0.013   0.001   0.000   0.000  -0.004  -0.002  -0.001  -0.002
  0.000   0.003   0.000   0.010   0.011   0.003  -0.012  -0.011  -0.004   0.000   0.000   0.000  -0.001   0.002   0.001   0.001
  0.000   0.002   0.000   0.012   0.003   0.014  -0.013  -0.004  -0.014   0.000   0.000   0.000   0.003  -0.001  -0.001   0.001
 -0.001  -0.226   0.001  -0.123  -0.036   0.072   0.134   0.039  -0.078  -0.004  -0.001   0.003   1.983  -0.034   0.043  -0.012
 -0.001  -0.193   0.001  -0.073   0.039  -0.025   0.080  -0.043   0.028  -0.002   0.002  -0.001  -0.034   1.995   0.041  -0.005
  0.001   0.233  -0.001  -0.002   0.041  -0.011   0.003  -0.045   0.012  -0.001   0.001  -0.001   0.043   0.041   1.967   0.014
 -0.000  -0.065   0.000  -0.066   0.024   0.043   0.072  -0.026  -0.047  -0.002   0.001   0.001  -0.012  -0.005   0.014   2.002
  0.002   0.368  -0.002  -0.046   0.022   0.042   0.051  -0.024  -0.046  -0.003   0.001   0.002   0.063   0.058  -0.075   0.014
 -0.001   0.059   0.000   0.036   0.017  -0.000  -0.039  -0.018   0.001   0.001   0.000  -0.000  -0.017   0.008  -0.010   0.001
 -0.001   0.051   0.000   0.018   0.002   0.016  -0.020  -0.002  -0.018   0.001  -0.000   0.000   0.008  -0.019  -0.012  -0.001
  0.001  -0.062  -0.000   0.041   0.001  -0.005  -0.045  -0.002   0.006   0.001   0.000  -0.000  -0.010  -0.012  -0.006  -0.003
 -0.000   0.019   0.000   0.021   0.012   0.010  -0.023  -0.014  -0.012   0.001   0.000   0.000   0.001  -0.001  -0.003  -0.012
  0.001  -0.103  -0.001   0.085   0.002  -0.000  -0.093  -0.002  -0.001   0.002   0.000  -0.000  -0.015  -0.015   0.018  -0.002
 -0.000   0.008   0.000   0.005   0.002   0.001  -0.005  -0.003  -0.001   0.000   0.000  -0.000   0.000   0.001  -0.001   0.000
 -0.000   0.007   0.000   0.002   0.000   0.002  -0.002  -0.000  -0.002   0.000   0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.009  -0.000   0.006   0.000  -0.001  -0.006  -0.000   0.001   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
 -0.000   0.003   0.000   0.003   0.002   0.002  -0.003  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.014  -0.000   0.012   0.000   0.000  -0.013  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.002   0.002  -0.000
  0.000  -0.028  -0.000   0.097   0.012  -0.001  -0.093  -0.013  -0.005   0.002   0.000   0.000  -0.011  -0.006   0.006  -0.002
  0.001  -0.007  -0.000  -0.034  -0.022  -0.023   0.035   0.019   0.020  -0.001  -0.000  -0.000  -0.005  -0.003   0.002  -0.004
  0.000  -0.019  -0.000   0.083  -0.004   0.018  -0.079  -0.001  -0.017   0.002  -0.000   0.000  -0.003  -0.006   0.001  -0.000
 -0.000   0.001   0.000   0.050   0.030   0.015  -0.050  -0.025  -0.015   0.001   0.001   0.000   0.000   0.003  -0.004   0.003
 -0.000  -0.002   0.000   0.017  -0.002   0.013  -0.016   0.001  -0.011   0.000  -0.000   0.000   0.002   0.001  -0.004  -0.005
 -0.001  -0.005  -0.000   0.055   0.033   0.008  -0.054  -0.027  -0.010   0.001   0.001   0.000  -0.000   0.003  -0.000  -0.008
 -0.001  -0.001   0.000   0.077   0.015   0.050  -0.076  -0.016  -0.043   0.002   0.000   0.001   0.006   0.000   0.002  -0.002
  0.000  -0.001  -0.000   0.009   0.001  -0.002  -0.006  -0.001  -0.001   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.003  -0.003  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.000  -0.001  -0.000   0.008  -0.002   0.002  -0.005  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001   0.002   0.000
 -0.000   0.000   0.000   0.004   0.004   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.000
 -0.000  -0.000  -0.000   0.002  -0.001   0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000  -0.001
 -0.000   0.000   0.000   0.007   0.001   0.006  -0.005  -0.001  -0.002   0.000   0.000   0.000  -0.002   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   0.009  -0.000   0.010   0.002   0.002  -0.011  -0.002  -0.002   0.000   0.000   0.000   0.008   0.000  -0.001   0.004
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.010  -0.000   0.015   0.003   0.002  -0.016  -0.003  -0.002   0.000   0.000   0.000   0.009   0.001  -0.001   0.004
  0.000   0.002  -0.000   0.003   0.000  -0.000  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
  0.000   0.002  -0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.000  -0.011   0.000  -0.016  -0.003  -0.002   0.017   0.003   0.003  -0.000  -0.000  -0.000  -0.010  -0.001   0.001  -0.004
 -0.000  -0.002   0.000  -0.003  -0.000   0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.002
 -0.000  -0.002   0.000  -0.002   0.000   0.001   0.003   0.000  -0.001  -0.000  -0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.008  -0.000   0.009   0.001   0.001  -0.010  -0.001  -0.001   0.000   0.000   0.000   0.004   0.001  -0.001   0.002
  0.000   0.000   0.000   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.000  -0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.004  -0.000   0.004   0.001   0.000  -0.004  -0.002  -0.000   0.000   0.000   0.000   0.002   0.000  -0.000   0.001
  0.000   0.003  -0.000   0.003   0.001   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000   0.001   0.001  -0.001   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  -0.001  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0066: real time      0.0067
    FORNL :  cpu time      0.2709: real time      0.2716
    STRESS:  cpu time      2.7095: real time      2.7163
    FORCOR:  cpu time      0.4186: real time      0.4198
    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  1005.82048  1005.82048  1005.82048
  Ewald    1473.92453 -1454.89820 -5888.83146  -983.14804   664.25913 -1807.98121
  Hartree 24263.76460 21617.62301 17926.06511  -987.58429   538.04650 -1838.91221
  E(xc)   -4578.86806 -4578.86935 -4577.53607    -0.12518     0.16538    -0.31914
  Local  -41141.22268-35548.76145-27444.62748  1976.62207 -1195.61518  3650.35611
  n-local   452.01459   437.33118   420.44171     3.01347    -2.30023     2.25438
  augment  3757.07497  3750.11049  3759.31640    -1.85511    -1.73608    -1.29697
  Kinetic 14767.78952 14771.33031 14798.58745    -6.68014    -2.72459    -3.86701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.29795    -0.31353    -0.76385     0.24278     0.09492     0.23395
  in kB       0.20976    -0.22073    -0.53776     0.17092     0.06682     0.16470
  external pressure =       -0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2275.79
      direct lattice vectors                 reciprocal lattice vectors
    13.954618275  0.116531510  0.150446137     0.071318758  0.041830517 -0.000668810
    -6.872954105 11.716415282 -0.099950929    -0.000712317  0.084934897  0.000282669
     0.156186450 -0.044794793 13.853309470    -0.000779657  0.000158524  0.072194220

  length of vectors
    13.955915765 13.583882927 13.854262307     0.082683763  0.084938354  0.072198604


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.459E+03 0.107E+03 -.960E+03   0.460E+03 -.961E+02 0.959E+03   -.139E+01 -.105E+02 0.557E+00
   0.243E+03 -.486E+02 0.286E+03   -.241E+03 0.533E+02 -.280E+03   -.217E+01 -.465E+01 -.642E+01
   -.143E+02 -.284E+03 -.244E+03   0.154E+02 0.293E+03 0.251E+03   -.111E+01 -.896E+01 -.744E+01
   -.982E+02 -.208E+03 0.191E+03   0.101E+03 0.212E+03 -.190E+03   -.295E+01 -.451E+01 -.108E+01
   0.882E+03 0.605E+03 0.556E+02   -.889E+03 -.613E+03 -.621E+02   0.661E+01 0.749E+01 0.654E+01
   -.531E+02 -.264E+03 -.289E+03   0.507E+02 0.264E+03 0.290E+03   0.245E+01 -.660E-01 -.871E+00
   0.352E+03 0.877E+02 -.211E+03   -.343E+03 -.955E+02 0.208E+03   -.964E+01 0.785E+01 0.266E+01
   -.171E+02 0.303E+03 0.323E+03   0.795E+01 -.296E+03 -.315E+03   0.920E+01 -.657E+01 -.790E+01
   -.227E+02 0.357E+03 0.246E+03   0.233E+02 -.356E+03 -.243E+03   -.598E+00 -.604E+00 -.229E+01
   -.199E+03 -.151E+03 0.141E+03   0.198E+03 0.143E+03 -.142E+03   0.395E+00 0.790E+01 0.141E+01
   0.438E+02 0.274E+03 0.231E+03   -.338E+02 -.278E+03 -.226E+03   -.996E+01 0.359E+01 -.432E+01
   -.268E+03 0.430E+02 -.283E+03   0.266E+03 -.475E+02 0.276E+03   0.174E+01 0.446E+01 0.698E+01
   0.272E+01 -.270E+03 -.149E+03   -.666E+01 0.267E+03 0.152E+03   0.398E+01 0.272E+01 -.358E+01
   -.447E+02 0.265E+03 0.237E+03   0.392E+02 -.261E+03 -.235E+03   0.546E+01 -.427E+01 -.161E+01
   -.226E+03 -.239E+03 0.200E+03   0.223E+03 0.235E+03 -.203E+03   0.230E+01 0.453E+01 0.316E+01
   -.352E+02 0.263E+03 0.369E+03   0.388E+02 -.267E+03 -.369E+03   -.354E+01 0.437E+01 0.127E+00
   -.181E+03 0.282E+02 -.224E+03   0.180E+03 -.297E+02 0.229E+03   0.911E+00 0.157E+01 -.457E+01
   -.340E+03 0.120E+03 -.230E+03   0.341E+03 -.122E+03 0.222E+03   -.147E+01 0.270E+01 0.804E+01
   0.232E+03 -.191E+02 0.212E+03   -.233E+03 0.211E+02 -.203E+03   0.922E+00 -.193E+01 -.913E+01
   0.254E+03 -.101E+03 0.959E+02   -.252E+03 0.106E+03 -.103E+03   -.163E+01 -.438E+01 0.696E+01
   -.279E+02 -.288E+03 -.237E+03   0.167E+02 0.287E+03 0.237E+03   0.112E+02 0.885E+00 -.994E+00
   0.156E+03 0.194E+03 -.178E+03   -.159E+03 -.186E+03 0.181E+03   0.329E+01 -.759E+01 -.257E+01
   -.324E+02 -.271E+03 -.233E+03   0.356E+02 0.273E+03 0.227E+03   -.319E+01 -.208E+01 0.544E+01
   0.116E+03 0.227E+02 -.730E+02   -.116E+03 -.175E+02 0.723E+02   0.372E+00 -.546E+01 0.676E+00
   0.521E+02 0.151E+03 -.318E+02   -.491E+02 -.156E+03 0.291E+02   -.308E+01 0.579E+01 0.276E+01
   -.668E+02 -.189E+03 -.565E+02   0.700E+02 0.184E+03 0.570E+02   -.330E+01 0.463E+01 -.489E+00
   0.638E+02 -.737E+02 0.109E+03   -.647E+02 0.740E+02 -.108E+03   0.941E+00 -.287E+00 -.193E+01
   0.730E+02 -.115E+03 0.136E+03   -.724E+02 0.116E+03 -.142E+03   -.680E+00 -.125E+01 0.554E+01
   -.615E+02 0.597E+02 -.118E+03   0.633E+02 -.580E+02 0.123E+03   -.215E+01 -.181E+01 -.593E+01
   -.112E+03 0.925E+02 -.109E+03   0.112E+03 -.914E+02 0.107E+03   0.403E+00 -.113E+01 0.246E+01
   -.663E+02 0.103E+03 -.103E+03   0.662E+02 -.104E+03 0.101E+03   -.832E-02 0.109E+01 0.201E+01
   0.958E+02 0.732E+02 0.806E+02   -.101E+03 -.731E+02 -.773E+02   0.514E+01 -.336E-02 -.363E+01
   -.107E+03 -.467E+02 0.901E+02   0.104E+03 0.505E+02 -.881E+02   0.343E+01 -.398E+01 -.198E+01
   -.121E+03 -.382E+02 0.820E+02   0.126E+03 0.360E+02 -.812E+02   -.533E+01 0.231E+01 -.811E+00
   -.114E+03 -.536E+02 0.951E+02   0.115E+03 0.548E+02 -.956E+02   -.604E+00 -.135E+01 0.415E+00
   0.742E+02 -.684E+02 0.111E+03   -.739E+02 0.626E+02 -.116E+03   -.206E+00 0.603E+01 0.483E+01
   0.965E+02 0.696E+02 -.539E+02   -.952E+02 -.703E+02 0.583E+02   -.138E+01 0.660E+00 -.459E+01
   -.964E+02 0.216E+03 -.163E+03   0.131E+03 -.218E+03 0.167E+03   -.351E+02 0.278E+01 -.397E+01
   -.186E+03 0.222E+03 -.837E+02   0.202E+03 -.239E+03 0.779E+02   -.155E+02 0.163E+02 0.581E+01
   0.793E+02 -.157E+03 -.296E+03   -.612E+02 0.167E+03 0.321E+03   -.181E+02 -.982E+01 -.248E+02
   -.124E+03 -.148E+03 0.338E+03   0.149E+03 0.144E+03 -.359E+03   -.249E+02 0.388E+01 0.215E+02
   0.188E+03 0.488E+02 0.324E+03   -.184E+03 -.391E+02 -.352E+03   -.467E+01 -.976E+01 0.280E+02
   -.560E+02 -.404E+02 -.279E+03   0.793E+02 0.550E+02 0.303E+03   -.232E+02 -.147E+02 -.245E+02
   -.960E+02 -.111E+03 0.274E+03   0.126E+03 0.929E+02 -.286E+03   -.301E+02 0.182E+02 0.119E+02
   -.879E+02 -.231E+03 -.231E+03   0.100E+03 0.249E+03 0.236E+03   -.124E+02 -.179E+02 -.560E+01
   0.185E+03 -.201E+03 0.120E+03   -.203E+03 0.217E+03 -.117E+03   0.177E+02 -.163E+02 -.222E+01
   0.169E+03 -.219E+03 0.153E+03   -.184E+03 0.239E+03 -.152E+03   0.149E+02 -.202E+02 -.124E+01
   -.169E+03 -.225E+03 -.406E+03   0.167E+03 0.212E+03 0.441E+03   0.256E+01 0.130E+02 -.354E+02
   -.780E+02 -.158E+03 0.357E+03   0.987E+02 0.145E+03 -.379E+03   -.209E+02 0.127E+02 0.220E+02
   0.895E+02 0.107E+03 -.329E+03   -.111E+03 -.920E+02 0.353E+03   0.214E+02 -.147E+02 -.231E+02
   -.630E+02 0.152E+03 0.259E+03   0.376E+02 -.165E+03 -.275E+03   0.255E+02 0.130E+02 0.165E+02
   0.401E+02 0.131E+03 -.356E+03   -.602E+02 -.122E+03 0.382E+03   0.202E+02 -.863E+01 -.260E+02
   -.166E+03 0.159E+03 0.315E+03   0.161E+03 -.173E+03 -.338E+03   0.504E+01 0.138E+02 0.235E+02
   0.998E+02 0.138E+03 -.316E+03   -.118E+03 -.127E+03 0.339E+03   0.180E+02 -.107E+02 -.237E+02
   -.503E+02 0.148E+03 0.321E+03   0.303E+02 -.161E+03 -.346E+03   0.201E+02 0.133E+02 0.245E+02
   -.101E+02 -.254E+03 -.268E+02   -.611E+00 0.263E+03 0.319E+02   0.107E+02 -.941E+01 -.519E+01
   -.868E+02 -.165E+03 -.171E+03   0.845E+02 0.169E+03 0.183E+03   0.226E+01 -.447E+01 -.117E+02
   0.400E+03 -.725E+02 0.184E+03   -.430E+03 0.603E+02 -.191E+03   0.301E+02 0.122E+02 0.722E+01
   -.112E+03 0.366E+03 -.214E+02   0.135E+03 -.383E+03 0.344E+02   -.232E+02 0.172E+02 -.130E+02
   -.336E+03 -.392E+03 0.568E+02   0.344E+03 0.426E+03 -.554E+02   -.839E+01 -.341E+02 -.142E+01
   0.307E+03 0.164E+03 0.173E+03   -.331E+03 -.195E+03 -.175E+03   0.242E+02 0.314E+02 0.256E+01
   -.180E+03 0.234E+03 0.107E+03   0.217E+03 -.239E+03 -.111E+03   -.376E+02 0.560E+01 0.378E+01
   0.423E+03 -.226E+02 -.194E+03   -.444E+03 0.216E+02 0.208E+03   0.204E+02 0.946E+00 -.144E+02
   -.605E+02 0.421E+03 -.764E+02   0.811E+02 -.440E+03 0.978E+02   -.206E+02 0.190E+02 -.214E+02
   0.298E+01 -.358E+03 0.123E+03   -.213E+02 0.375E+03 -.147E+03   0.183E+02 -.162E+02 0.239E+02
   -.362E+03 0.680E+02 -.287E+02   0.389E+03 -.533E+02 0.166E+02   -.265E+02 -.148E+02 0.122E+02
   0.138E+03 -.396E+03 0.395E+02   -.168E+03 0.413E+03 -.509E+02   0.304E+02 -.168E+02 0.115E+02
   0.723E+02 -.333E+03 0.787E+02   -.986E+02 0.347E+03 -.990E+02   0.264E+02 -.138E+02 0.203E+02
   -.299E+03 -.105E+03 -.214E+03   0.317E+03 0.136E+03 0.223E+03   -.174E+02 -.318E+02 -.969E+01
   -.386E+03 0.343E+02 -.335E+02   0.413E+03 -.153E+02 0.229E+02   -.270E+02 -.191E+02 0.106E+02
   0.307E+03 0.102E+03 -.143E+03   -.294E+03 -.116E+03 0.151E+03   -.122E+02 0.135E+02 -.826E+01
   0.555E+02 0.209E+03 0.110E+03   -.540E+02 -.213E+03 -.119E+03   -.144E+01 0.474E+01 0.839E+01
   0.270E+02 0.171E+03 0.150E+03   -.459E+02 -.161E+03 -.147E+03   0.188E+02 -.108E+02 -.207E+01
   -.798E+02 -.236E+03 -.418E+03   0.892E+02 0.245E+03 0.440E+03   -.942E+01 -.849E+01 -.226E+02
   -.846E+02 -.281E+03 -.406E+03   0.872E+02 0.294E+03 0.425E+03   -.251E+01 -.126E+02 -.194E+02
   0.168E+03 0.137E+03 -.318E+03   -.195E+03 -.120E+03 0.340E+03   0.263E+02 -.175E+02 -.226E+02
   0.229E+02 0.125E+03 0.329E+03   -.468E+02 -.128E+03 -.354E+03   0.241E+02 0.388E+01 0.254E+02
   0.159E+02 -.204E+03 0.393E+03   -.129E+02 0.199E+03 -.424E+03   -.307E+01 0.457E+01 0.311E+02
   0.147E+03 0.392E+03 -.246E+03   -.153E+03 -.391E+03 0.272E+03   0.617E+01 -.122E+01 -.257E+02
   0.609E+02 0.322E+03 0.366E+03   -.645E+02 -.336E+03 -.383E+03   0.359E+01 0.138E+02 0.178E+02
   0.279E+03 0.470E+01 -.289E+03   -.287E+03 -.286E+02 0.315E+03   0.795E+01 0.240E+02 -.253E+02
   -.128E+03 -.111E+03 0.333E+03   0.148E+03 0.880E+02 -.357E+03   -.200E+02 0.226E+02 0.236E+02
   -.195E+03 -.173E+03 0.372E+03   0.218E+03 0.165E+03 -.402E+03   -.231E+02 0.767E+01 0.299E+02
   -.114E+02 -.415E+03 -.245E+03   0.355E+02 0.443E+03 0.258E+03   -.242E+02 -.275E+02 -.133E+02
   0.705E+02 0.294E+03 0.483E+03   -.761E+02 -.308E+03 -.507E+03   0.554E+01 0.140E+02 0.244E+02
   0.210E+03 -.103E+02 0.269E+03   -.208E+03 0.349E+02 -.280E+03   -.209E+01 -.246E+02 0.112E+02
   -.162E+03 0.266E+02 -.373E+03   0.161E+03 -.487E+02 0.398E+03   0.125E+01 0.222E+02 -.251E+02
   0.204E+03 -.698E+02 0.278E+03   -.198E+03 0.980E+02 -.288E+03   -.572E+01 -.283E+02 0.979E+01
   0.217E+03 0.801E+02 0.325E+03   -.217E+03 -.678E+02 -.343E+03   -.215E+00 -.124E+02 0.182E+02
   -.178E+03 0.371E+02 -.296E+03   0.170E+03 -.621E+02 0.309E+03   0.838E+01 0.251E+02 -.136E+02
   -.247E+03 0.531E+02 -.284E+03   0.244E+03 -.759E+02 0.297E+03   0.341E+01 0.228E+02 -.134E+02
   0.142E+03 -.377E+03 -.153E+02   -.146E+03 0.397E+03 0.196E+02   0.454E+01 -.202E+02 -.433E+01
   0.146E+03 -.455E+03 0.180E+02   -.151E+03 0.481E+03 -.208E+02   0.515E+01 -.257E+02 0.280E+01
   0.732E+02 0.205E+03 -.471E+02   -.688E+02 -.213E+03 0.248E+02   -.440E+01 0.826E+01 0.224E+02
   -.881E+02 -.992E+01 -.214E+03   0.812E+02 0.616E+01 0.209E+03   0.696E+01 0.379E+01 0.495E+01
   0.453E+02 0.160E+03 0.608E+01   -.471E+02 -.150E+03 -.336E+02   0.175E+01 -.970E+01 0.275E+02
   0.344E+03 0.315E+03 0.801E+02   -.362E+03 -.328E+03 -.904E+02   0.178E+02 0.122E+02 0.103E+02
   -.310E+03 -.872E+02 -.304E+02   0.328E+03 0.102E+03 0.649E+01   -.177E+02 -.150E+02 0.239E+02
   -.343E+03 -.617E+02 -.386E+02   0.359E+03 0.726E+02 0.143E+02   -.160E+02 -.110E+02 0.244E+02
   0.943E+02 -.140E+03 -.443E+01   -.105E+03 0.131E+03 -.184E+02   0.105E+02 0.931E+01 0.229E+02
   0.310E+03 0.983E+02 0.241E+02   -.329E+03 -.114E+03 0.343E+00   0.194E+02 0.155E+02 -.245E+02
   -.341E+02 0.181E+03 0.148E+02   0.383E+02 -.186E+03 0.113E+02   -.418E+01 0.551E+01 -.262E+02
   0.176E+03 -.171E+03 0.193E+03   -.171E+03 0.186E+03 -.182E+03   -.431E+01 -.149E+02 -.113E+02
   0.310E+03 0.156E+01 0.367E+02   -.340E+03 -.371E+01 -.381E+02   0.300E+02 0.214E+01 0.143E+01
   -.252E+03 0.471E+03 -.882E+02   0.262E+03 -.496E+03 0.969E+02   -.106E+02 0.245E+02 -.865E+01
   -.155E+03 0.456E+03 -.375E+02   0.159E+03 -.480E+03 0.438E+02   -.427E+01 0.235E+02 -.636E+01
   -.201E+03 -.193E+03 0.708E+02   0.216E+03 0.196E+03 -.468E+02   -.146E+02 -.301E+01 -.241E+02
   -.153E+03 -.228E+03 0.639E+02   0.155E+03 0.240E+03 -.405E+02   -.189E+01 -.114E+02 -.236E+02
   -.537E+02 -.776E+02 0.815E+02   0.499E+02 0.638E+02 -.620E+02   0.383E+01 0.138E+02 -.195E+02
 -----------------------------------------------------------------------------------------------
   0.952E+01 0.501E+02 0.130E+02   -.277E-12 0.249E-12 -.966E-12   -.945E+01 -.499E+02 -.132E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.34886      3.91737      7.27235         0.025631      0.082863      0.013701
     -1.21515      2.60939     12.19804         0.022031     -0.000206      0.008705
     -1.54489      2.69782      1.43859        -0.020783      0.010419      0.059126
      3.27730      7.78438      7.66337         0.016482      0.019587     -0.047313
      3.20448      2.87096      5.85230         0.025825     -0.017610      0.068633
     -1.22179     10.48839     10.67629        -0.017944      0.074297     -0.040986
      5.26972      9.18412      1.59576        -0.001835      0.028155      0.003517
      8.43564      1.46897      3.03168         0.063140      0.024333      0.018255
      8.75532      8.96749     12.56422        -0.021186      0.029261      0.006118
     -3.73124     11.49006     12.46791         0.008565      0.023490      0.022627
      5.68664      8.92341     12.37088         0.013374      0.002625      0.007917
      8.42974      9.20810      1.64372         0.043430     -0.044653     -0.041478
      1.50700      2.68435      1.62702         0.043352      0.032460     -0.053297
     -1.29266      5.16894      7.47963         0.011255      0.026932      0.008720
      9.91068      4.15438      3.19001         0.029698      0.006965     -0.015136
      5.49434      1.32910      2.82887         0.002123     -0.071606      0.084776
      1.78020      5.18023     10.79754        -0.015496     -0.011677      0.024539
      8.68688      1.23656      6.08261        -0.037110     -0.012857      0.005477
     -1.30563     10.51357      7.71407        -0.021070      0.033852      0.006605
      5.44120      6.72847      3.39303         0.034746      0.018158      0.006762
      1.83397     10.52753     10.78910        -0.024950     -0.023956     -0.003449
     -2.72748      7.83951     10.54652         0.042040      0.009694     -0.035702
      8.73508      6.61940      6.34862         0.005922      0.009704     -0.002051
     -1.27990      5.14644     10.70048        -0.017219      0.022875     -0.058505
      5.64306      1.21908      6.06327         0.022304      0.016168     -0.087262
      5.81865      6.81543      6.64392        -0.024416     -0.043569      0.036028
     -2.80485      7.75296      7.46148         0.025116     -0.012657      0.033564
      3.86577      3.98601      2.99082        -0.095219     -0.040861     -0.068326
      3.29122      7.82025     10.83258        -0.269913     -0.008103     -0.030155
     10.22517      4.01075      6.32544         0.018950      0.007367      0.015462
      3.03856      0.06246      1.78339        -0.065658     -0.002595     -0.008514
      1.81028      5.12411      7.54754        -0.068008      0.058718     -0.140650
      1.81309     10.36580      7.59599         0.062435      0.007560      0.065413
      1.82248      2.50906     12.24549        -0.008429      0.011458      0.024658
      8.43594      6.65429      3.19318         0.044229     -0.024365     -0.032147
      4.30050     11.76004     12.16979         0.102455     -0.052969      0.003951
     10.89437      0.23738      1.44776        -0.024764     -0.047225     -0.007292
     12.12975      1.13200      1.54808         0.011008      0.014431     -0.000588
     -1.35567      8.88308     10.40789        -0.037746     -0.065666     -0.006949
      0.12278      5.34878     11.27740         0.039158     -0.007273      0.035218
     -1.72165      6.76072      6.97743         0.003707     -0.031771     -0.022900
      2.53139      6.42701      7.06543         0.002790     -0.016341      0.011338
      6.99531      1.57646      6.65048         0.141032      0.008805      0.050435
      5.28007     10.65416     11.96455        -0.059935      0.047295      0.010927
      6.76390      9.69307      1.76072        -0.013055      0.024945      0.002850
     -5.10240     10.47787     12.53361        -0.008258     -0.053228     -0.003833
      8.59617      3.04657      3.15469        -0.012848     -0.034347     -0.009632
      5.59450      5.64581      7.57579        -0.096368     -0.004010      0.040322
      4.79174      2.91210      2.45530        -0.062573      0.107167     -0.017754
      2.41994      8.95327     11.32476         0.040241     -0.046707     -0.008761
      0.36033     10.13761      7.27662        -0.056594     -0.021362     -0.015533
      9.26829      5.04603      6.95507         0.012855     -0.007799      0.007988
      0.31990      2.30692     11.77189        -0.009495     -0.017915     -0.014190
      2.12712      1.20540      2.28905        -0.033467      0.035050      0.031419
      7.00426      6.38879      2.70168        -0.028753     -0.012249     -0.020271
     11.22357      3.52320      2.30299        -0.007089     -0.011235     -0.021931
     -2.31611     11.00198     11.70221         0.009920     -0.012789      0.010719
     -1.81531      3.76818     11.23166        -0.009743     -0.030953      0.014295
     11.58833      4.05983      7.04640        -0.037341     -0.007601     -0.007857
      4.80069      7.91797      7.15346        -0.004474      0.066020     -0.026259
     -1.77801     11.61372      6.39370        -0.024553     -0.106441      0.047202
      4.73582      8.00778     11.16406         0.212195      0.021092      0.065938
      4.78860      8.16568      2.73791         0.033987      0.024956      0.013747
      4.33055      0.07884      2.60997         0.069823      0.012590      0.038295
     -4.00481      7.66974      6.52708        -0.078874     -0.010289     -0.047571
      2.36348      3.72269     11.49813        -0.021321     -0.016036      0.019070
      2.49962      3.95502      2.33878         0.087814      0.011868      0.048967
      3.04492     11.70219     11.35197        -0.032243     -0.012784     -0.020810
      8.81614      8.10366      2.98216        -0.008913      0.005102      0.000593
      2.39635     11.56364      6.88106        -0.007095      0.003641     -0.007016
      2.62359      3.92819      6.97372         0.020659      0.013727      0.023991
     -4.08985      8.30525     11.39746         0.001991     -0.009493     -0.005471
      9.68293      0.87510      2.05586        -0.052768      0.007188      0.030330
     -0.12070      2.90256      2.07988        -0.012906     -0.022823      0.027602
      0.25802     10.84105     11.24172         0.025636     -0.006611      0.014206
     -2.21244      6.22189     11.14511         0.000924     -0.004681      0.018366
      0.42101      5.03877      6.97359         0.101690      0.013823      0.025103
      2.54027      9.07707      7.04759         0.011972     -0.012611     -0.010689
      4.58957      2.31330      6.68432        -0.058695      0.072651      0.027107
      7.28496      8.58631     12.01181         0.008513     -0.009175     -0.016670
      4.28604     10.58538      1.90784         0.011550     -0.016344      0.010018
      2.59013      1.30422     11.82116         0.004013     -0.008865     -0.008995
      9.41867      5.69634      2.52295        -0.009037      0.013683      0.001450
      7.21669      7.36221      6.85788         0.048289     -0.013908      0.019031
      7.08451      1.04977      2.29270        -0.055274      0.016092     -0.042477
     -2.26423      9.15470      7.33188         0.010532      0.026810     -0.002120
      2.76087      6.48888     11.33608         0.011269      0.011504     -0.008791
      4.44434      5.36229      2.92180        -0.027392     -0.004469     -0.041326
     11.85208      1.40432     11.99489        -0.023400     -0.046731      0.012801
     -4.51795     10.46045      1.90227         0.011383     -0.009154      0.006635
      9.64174      2.61262      6.53046         0.007146      0.020578      0.012015
     -1.37595      3.03778     13.70644         0.023020     -0.009480     -0.025179
     -1.40059     11.24229      9.23193         0.003515     -0.019479     -0.001325
     -1.17496      4.98198      9.19477         0.010614      0.016037      0.032409
      3.15088      7.73255      9.25755         0.023035      0.003322     -0.002219
      5.55422      1.47257      4.59553         0.007631      0.030581     -0.108051
      4.86688      8.77267      0.09985         0.024838     -0.006892      0.003722
      3.40926      0.35893      0.34025        -0.017499      0.017195     -0.037915
     10.47344      4.31385      4.85899        -0.005439      0.002118      0.030130
      5.47292      6.58690      5.17777         0.011297     -0.026489     -0.042691
     -3.21009      7.39551      8.87915         0.003270     -0.010673      0.023760
      1.88727      5.04277      9.04381        -0.002984      0.013850      0.055136
      3.63789      3.71897      4.55693         0.034525      0.048719     -0.071637
     10.66368      0.08214     13.76981        -0.006832     -0.021210      0.018841
      8.81981      8.40181      0.19240        -0.017394      0.009291      0.040073
      8.64622      0.75640      4.45181        -0.021421      0.005635     -0.011879
      2.13365     10.45801      9.06679        -0.012300     -0.017371     -0.033022
      1.79970      2.77966     13.73647        -0.030164     -0.047519     -0.042753
      8.44756      6.32687      4.68987        -0.006705     -0.017026      0.030722
 -----------------------------------------------------------------------------------
    total drift:                                0.072915      0.166389     -0.265499


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.96070442 eV

  energy  without entropy=    -1003.96070442  energy(sigma->0) =    -1003.96070442
 
 d Force = 0.2171219E-02[ 0.105E-02, 0.329E-02]  d Energy = 0.2573975E-02-0.403E-03
 d Force =-0.2139029E+01[-0.210E+01,-0.218E+01]  d Ewald  =-0.5640438E+00-0.157E+01


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


    POTLOK:  cpu time      2.2401: real time      2.2478


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


 stress matrix after NEB project (eV)
      0.29795      0.24136      0.23395
      0.24278     -0.31353      0.09687
      0.23550      0.09492     -0.76385
  FORCES: max atom, RMS     0.271713    0.069201
  FORCE total and by dimension    0.722479    0.269913
  Stress total and by dimension    1.008134    0.763854


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


 writing wavefunctions
     LOOP+:  cpu time    154.6830: real time    155.1172
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    55445. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6959. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9933. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1541.162
                            User time (sec):     1523.358
                          System time (sec):       17.804
                         Elapsed time (sec):     1546.057
  
                   Maximum memory used (kb):      362992.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1779866
                          Major page faults:            0
                 Voluntary context switches:        23294
